# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1031036'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H90 Mo6 N4 O19'
_chemical_formula_weight         1566.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'

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

_cell_length_a                   17.517(4)
_cell_length_b                   16.564(3)
_cell_length_c                   21.725(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.24(3)
_cell_angle_gamma                90.00
_cell_volume                     6020(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    10044
_cell_measurement_theta_min      2.3305
_cell_measurement_theta_max      29.1297

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3168
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5321
_exptl_absorpt_correction_T_max  0.6961
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       'Saturn724+ (4x4 bin mode)'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            25663
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         29.17
_reflns_number_total             12874
_reflns_number_gt                11376
_reflns_threshold_expression     >2sigma(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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0419P)²+0.0000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_number_reflns         12874
_refine_ls_number_parameters     687
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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 -0.70592(2) 0.38223(3) -0.172846(19) 0.02060(10) Uani 1 1 d . . .
Mo2 Mo -0.84643(3) 0.50426(3) -0.24873(2) 0.02438(10) Uani 1 1 d . . .
Mo3 Mo -0.88735(3) 0.34490(3) -0.17338(2) 0.02422(11) Uani 1 1 d . . .
Mo4 Mo -0.75508(2) 0.38698(3) -0.32867(2) 0.02305(10) Uani 1 1 d . . .
Mo5 Mo -0.79666(3) 0.22716(3) -0.25269(2) 0.02289(10) Uani 1 1 d . . .
Mo6 Mo -0.94046(2) 0.34940(3) -0.33250(2) 0.02224(10) Uani 1 1 d . . .
O1 O -0.8199(2) 0.3660(2) -0.2497(2) 0.0163(6) Uani 1 1 d . . .
O2 O -0.8636(2) 0.6039(2) -0.2449(2) 0.0391(11) Uani 1 1 d . . .
O3 O -0.9379(2) 0.3271(3) -0.1198(2) 0.0389(11) Uani 1 1 d . . .
O4 O -0.7089(3) 0.4073(3) -0.38477(19) 0.0373(10) Uani 1 1 d . . .
O5 O -0.7801(2) 0.1274(2) -0.2575(2) 0.0359(10) Uani 1 1 d . . .
O6 O -1.0275(2) 0.3367(3) -0.3920(2) 0.0332(10) Uani 1 1 d . . .
O7 O -0.7789(2) 0.3562(2) -0.12260(18) 0.0241(8) Uani 1 1 d . . .
O8 O -0.8657(2) 0.3748(2) -0.37810(19) 0.0283(9) Uani 1 1 d . . .
O9 O -0.6726(2) 0.3994(2) -0.24973(18) 0.0247(8) Uani 1 1 d . . .
O10 O -0.7499(2) 0.2746(2) -0.31777(18) 0.0273(9) Uani 1 1 d . . .
O11 O -0.8973(2) 0.2435(2) -0.32031(18) 0.0254(9) Uani 1 1 d . . .
O12 O -0.7053(2) 0.2644(2) -0.19093(18) 0.0250(8) Uani 1 1 d . . .
O13 O -0.7466(2) 0.4905(2) -0.18122(18) 0.0259(9) Uani 1 1 d . . .
O14 O -0.9386(2) 0.4642(2) -0.31254(19) 0.0276(9) Uani 1 1 d . . .
O15 O -0.8944(2) 0.4582(2) -0.18504(18) 0.0258(8) Uani 1 1 d . . .
O16 O -0.7889(2) 0.4964(2) -0.30945(18) 0.0276(9) Uani 1 1 d . . .
O17 O -0.8571(2) 0.2353(2) -0.19411(19) 0.0255(8) Uani 1 1 d . . .
O18 O -0.9697(2) 0.3350(2) -0.25490(19) 0.0259(8) Uani 1 1 d . . .
O19 O -0.2006(3) 0.5774(3) 0.1479(2) 0.0514(13) Uani 1 1 d . . .
N1 N -0.6132(3) 0.3877(3) -0.1149(2) 0.0252(11) Uani 1 1 d . . .
N4 N 0.3632(3) 0.3145(3) 0.2408(2) 0.0286(10) Uani 1 1 d . . .
N3 N 0.4842(3) 0.9037(3) 0.4200(2) 0.0267(10) Uani 1 1 d . . .
N2 N -0.2658(3) 0.4443(3) 0.0668(2) 0.0282(10) Uani 1 1 d . . .
C1 C -0.5358(3) 0.3806(3) -0.0736(2) 0.0227(10) Uani 1 1 d . . .
C2 C -0.5252(3) 0.3540(3) -0.0101(2) 0.0236(10) Uani 1 1 d . . .
C3 C -0.4466(3) 0.3441(3) 0.0298(3) 0.0275(11) Uani 1 1 d . . .
H3 H -0.4378 0.3233 0.0721 0.033 Uiso 1 1 calc R . .
C4 C -0.3816(3) 0.3640(3) 0.0088(2) 0.0256(11) Uani 1 1 d . . .
C5 C -0.3947(3) 0.3903(3) -0.0538(2) 0.0257(11) Uani 1 1 d . . .
H5 H -0.3498 0.4032 -0.0681 0.031 Uiso 1 1 calc R . .
C6 C -0.4705(3) 0.3984(3) -0.0966(2) 0.0254(11) Uani 1 1 d . . .
C7 C -0.5952(3) 0.3389(4) 0.0143(3) 0.0321(13) Uani 1 1 d . . .
H7A H -0.5809 0.2984 0.0487 0.048 Uiso 1 1 calc R . .
H7B H -0.6403 0.3192 -0.0210 0.048 Uiso 1 1 calc R . .
H7C H -0.6104 0.3893 0.0313 0.048 Uiso 1 1 calc R . .
C8 C -0.4828(4) 0.4283(4) -0.1641(3) 0.0402(15) Uani 1 1 d . . .
H8A H -0.4909 0.3823 -0.1936 0.060 Uiso 1 1 calc R . .
H8B H -0.4356 0.4588 -0.1660 0.060 Uiso 1 1 calc R . .
H8C H -0.5299 0.4635 -0.1766 0.060 Uiso 1 1 calc R . .
C9 C -0.2980(3) 0.3626(4) 0.0556(3) 0.0327(13) Uani 1 1 d . . .
H9A H -0.2994 0.3385 0.0969 0.039 Uiso 1 1 calc R . .
H9B H -0.2629 0.3289 0.0378 0.039 Uiso 1 1 calc R . .
C10 C -0.3152(3) 0.4954(4) 0.0947(3) 0.0309(12) Uani 1 1 d . . .
H10A H -0.3176 0.4720 0.1360 0.037 Uiso 1 1 calc R . .
H10B H -0.3703 0.4980 0.0650 0.037 Uiso 1 1 calc R . .
C11 C -0.2800(4) 0.5786(4) 0.1058(3) 0.0386(14) Uani 1 1 d . . .
H11A H -0.2801 0.6025 0.0640 0.046 Uiso 1 1 calc R . .
H11B H -0.3136 0.6131 0.1246 0.046 Uiso 1 1 calc R . .
C12 C -0.1853(3) 0.4430(4) 0.1120(3) 0.0440(16) Uani 1 1 d . . .
H12A H -0.1504 0.4086 0.0946 0.053 Uiso 1 1 calc R . .
H12B H -0.1869 0.4197 0.1535 0.053 Uiso 1 1 calc R . .
C13 C -0.1527(4) 0.5255(4) 0.1223(4) 0.0504(18) Uani 1 1 d . . .
H13A H -0.0978 0.5236 0.1525 0.060 Uiso 1 1 calc R . .
H13B H -0.1495 0.5476 0.0809 0.060 Uiso 1 1 calc R . .
C111 C 0.4681(3) 0.9025(3) 0.3469(2) 0.0284(12) Uani 1 1 d . . .
H11C H 0.4125 0.9209 0.3266 0.034 Uiso 1 1 calc R . .
H11D H 0.5040 0.9422 0.3356 0.034 Uiso 1 1 calc R . .
C112 C 0.4789(3) 0.8221(4) 0.3174(3) 0.0305(12) Uani 1 1 d . . .
H11E H 0.4510 0.7792 0.3341 0.037 Uiso 1 1 calc R . .
H11F H 0.5364 0.8082 0.3292 0.037 Uiso 1 1 calc R . .
C113 C 0.4447(4) 0.8273(4) 0.2443(3) 0.0355(14) Uani 1 1 d . . .
H11G H 0.4691 0.8739 0.2286 0.043 Uiso 1 1 calc R . .
H11H H 0.3864 0.8371 0.2330 0.043 Uiso 1 1 calc R . .
C114 C 0.4595(5) 0.7511(5) 0.2104(3) 0.0522(18) Uani 1 1 d . . .
H11I H 0.4361 0.7573 0.1637 0.078 Uiso 1 1 calc R . .
H11J H 0.4349 0.7048 0.2253 0.078 Uiso 1 1 calc R . .
H11K H 0.5172 0.7420 0.2204 0.078 Uiso 1 1 calc R . .
C121 C 0.4187(3) 0.8583(3) 0.4381(3) 0.0253(11) Uani 1 1 d . . .
H12G H 0.4138 0.8039 0.4185 0.030 Uiso 1 1 calc R . .
H12H H 0.4355 0.8511 0.4855 0.030 Uiso 1 1 calc R . .
C122 C 0.3371(3) 0.8974(3) 0.4182(3) 0.0297(12) Uani 1 1 d . . .
H12C H 0.3180 0.9025 0.3707 0.036 Uiso 1 1 calc R . .
H12D H 0.3409 0.9524 0.4368 0.036 Uiso 1 1 calc R . .
C123 C 0.2773(3) 0.8477(3) 0.4410(3) 0.0290(12) Uani 1 1 d . . .
H12E H 0.2711 0.7939 0.4202 0.035 Uiso 1 1 calc R . .
H12F H 0.2982 0.8397 0.4882 0.035 Uiso 1 1 calc R . .
C124 C 0.1960(3) 0.8889(4) 0.4251(3) 0.0374(14) Uani 1 1 d . . .
H12I H 0.1740 0.8947 0.3782 0.056 Uiso 1 1 calc R . .
H12J H 0.2020 0.9423 0.4453 0.056 Uiso 1 1 calc R . .
H12K H 0.1596 0.8561 0.4414 0.056 Uiso 1 1 calc R . .
C131 C 0.4861(3) 0.9919(3) 0.4388(3) 0.0306(12) Uani 1 1 d . . .
H13C H 0.5294 1.0187 0.4257 0.037 Uiso 1 1 calc R . .
H13D H 0.4351 1.0170 0.4138 0.037 Uiso 1 1 calc R . .
C132 C 0.4986(4) 1.0093(3) 0.5092(3) 0.0331(13) Uani 1 1 d . B .
H13E H 0.5529 0.9917 0.5343 0.040 Uiso 1 1 calc R . .
H13F H 0.4595 0.9778 0.5243 0.040 Uiso 1 1 calc R . .
C133 C 0.4888(4) 1.0986(4) 0.5214(4) 0.0504(18) Uani 1 1 d U . .
H13G H 0.5177 1.1298 0.4964 0.060 Uiso 1 1 calc R A 1
H13H H 0.4314 1.1123 0.5039 0.060 Uiso 1 1 calc R A 1
C134 C 0.5154(7) 1.1250(7) 0.5858(5) 0.028(2) Uani 0.50 1 d P B 1
H13I H 0.5176 1.1841 0.5868 0.042 Uiso 0.50 1 calc PR B 1
H13J H 0.5688 1.1032 0.6066 0.042 Uiso 0.50 1 calc PR B 1
H13K H 0.4784 1.1062 0.6088 0.042 Uiso 0.50 1 calc PR B 1
C135 C 0.4046(12) 1.1375(11) 0.4914(9) 0.096(8) Uani 0.50 1 d PU B 2
H13L H 0.3630 1.0978 0.4911 0.144 Uiso 0.50 1 calc PR B 2
H13M H 0.3991 1.1546 0.4471 0.144 Uiso 0.50 1 calc PR B 2
H13N H 0.3988 1.1844 0.5171 0.144 Uiso 0.50 1 calc PR B 2
C141 C 0.5624(3) 0.8625(3) 0.4540(3) 0.0279(11) Uani 1 1 d . . .
H14C H 0.5601 0.8062 0.4383 0.033 Uiso 1 1 calc R . .
H14D H 0.5682 0.8604 0.5007 0.033 Uiso 1 1 calc R . .
C142 C 0.6376(3) 0.9037(4) 0.4447(3) 0.0361(15) Uani 1 1 d . . .
H14A H 0.6277 0.9183 0.3988 0.043 Uiso 1 1 calc R . .
H14B H 0.6494 0.9538 0.4706 0.043 Uiso 1 1 calc R . .
C143 C 0.7095(4) 0.8460(4) 0.4657(3) 0.0420(16) Uani 1 1 d . . .
H14E H 0.7593 0.8782 0.4779 0.050 Uiso 1 1 calc R . .
H14F H 0.7068 0.8160 0.5045 0.050 Uiso 1 1 calc R . .
C144 C 0.7130(5) 0.7860(5) 0.4139(4) 0.060(2) Uani 1 1 d . . .
H14G H 0.7186 0.8152 0.3762 0.090 Uiso 1 1 calc R . .
H14H H 0.6637 0.7541 0.4014 0.090 Uiso 1 1 calc R . .
H14I H 0.7589 0.7501 0.4306 0.090 Uiso 1 1 calc R . .
C211 C 0.3667(3) 0.2252(3) 0.2555(3) 0.0284(11) Uani 1 1 d . . .
H21A H 0.3722 0.1954 0.2175 0.034 Uiso 1 1 calc R . .
H21B H 0.4152 0.2142 0.2918 0.034 Uiso 1 1 calc R . .
C212 C 0.2951(3) 0.1929(3) 0.2723(3) 0.0321(12) Uani 1 1 d . . .
H21C H 0.2482 0.1940 0.2333 0.038 Uiso 1 1 calc R . .
H21D H 0.2833 0.2289 0.3048 0.038 Uiso 1 1 calc R . .
C213 C 0.3066(4) 0.1068(4) 0.2989(3) 0.0424(15) Uani 1 1 d . . .
H21E H 0.3226 0.0716 0.2680 0.051 Uiso 1 1 calc R . .
H21F H 0.3507 0.1065 0.3399 0.051 Uiso 1 1 calc R . .
C214 C 0.2329(4) 0.0724(5) 0.3108(4) 0.056(2) Uani 1 1 d . . .
H21G H 0.1886 0.0737 0.2707 0.084 Uiso 1 1 calc R . .
H21H H 0.2189 0.1046 0.3437 0.084 Uiso 1 1 calc R . .
H21I H 0.2431 0.0165 0.3257 0.084 Uiso 1 1 calc R . .
C221 C 0.4376(3) 0.3384(3) 0.2218(3) 0.0273(11) Uani 1 1 d . . .
H22A H 0.4851 0.3328 0.2600 0.033 Uiso 1 1 calc R . .
H22B H 0.4440 0.3003 0.1886 0.033 Uiso 1 1 calc R . .
C222 C 0.4356(3) 0.4234(3) 0.1961(3) 0.0301(12) Uani 1 1 d . . .
H22C H 0.4199 0.4613 0.2254 0.036 Uiso 1 1 calc R . .
H22D H 0.3952 0.4269 0.1533 0.036 Uiso 1 1 calc R . .
C223 C 0.5170(4) 0.4474(3) 0.1903(3) 0.0345(13) Uani 1 1 d . . .
H22E H 0.5333 0.4085 0.1620 0.041 Uiso 1 1 calc R . .
H22F H 0.5571 0.4453 0.2333 0.041 Uiso 1 1 calc R . .
C224 C 0.5150(4) 0.5322(4) 0.1626(3) 0.0466(17) Uani 1 1 d . . .
H22G H 0.4854 0.5314 0.1166 0.070 Uiso 1 1 calc R . .
H22H H 0.5697 0.5508 0.1682 0.070 Uiso 1 1 calc R . .
H22I H 0.4885 0.5689 0.1851 0.070 Uiso 1 1 calc R . .
C231 C 0.3576(4) 0.3635(3) 0.2979(3) 0.0352(13) Uani 1 1 d . . .
H23A H 0.3056 0.3520 0.3054 0.042 Uiso 1 1 calc R . .
H23B H 0.3584 0.4215 0.2871 0.042 Uiso 1 1 calc R . .
C232 C 0.4240(5) 0.3472(5) 0.3599(4) 0.061(2) Uani 1 1 d . . .
H23C H 0.4234 0.2896 0.3717 0.073 Uiso 1 1 calc R . .
H23D H 0.4764 0.3592 0.3533 0.073 Uiso 1 1 calc R . .
C233 C 0.4128(5) 0.3988(5) 0.4131(3) 0.060(2) Uani 1 1 d . . .
H23E H 0.3606 0.3866 0.4199 0.072 Uiso 1 1 calc R . .
H23F H 0.4131 0.4564 0.4012 0.072 Uiso 1 1 calc R . .
C234 C 0.4809(7) 0.3826(7) 0.4762(5) 0.110(4) Uani 1 1 d . . .
H23G H 0.5311 0.3734 0.4661 0.165 Uiso 1 1 calc R . .
H23H H 0.4679 0.3347 0.4977 0.165 Uiso 1 1 calc R . .
H23I H 0.4868 0.4294 0.5049 0.165 Uiso 1 1 calc R . .
C241 C 0.2874(3) 0.3321(4) 0.1841(3) 0.0349(14) Uani 1 1 d . . .
H24D H 0.2398 0.3169 0.1972 0.042 Uiso 1 1 calc R . .
H24E H 0.2844 0.3909 0.1755 0.042 Uiso 1 1 calc R . .
C242 C 0.2839(4) 0.2889(4) 0.1230(3) 0.0416(15) Uani 1 1 d . . .
H24H H 0.2859 0.2301 0.1314 0.050 Uiso 1 1 calc R . .
H24I H 0.3320 0.3033 0.1104 0.050 Uiso 1 1 calc R . .
C243 C 0.2080(5) 0.3076(5) 0.0649(4) 0.062(2) Uani 1 1 d . . .
H24F H 0.2072 0.2711 0.0286 0.074 Uiso 1 1 calc R . .
H24G H 0.1594 0.2967 0.0780 0.074 Uiso 1 1 calc R . .
C244 C 0.2065(4) 0.3939(4) 0.0427(4) 0.0526(18) Uani 1 1 d . . .
H24A H 0.1613 0.4017 0.0038 0.079 Uiso 1 1 calc R . .
H24B H 0.2564 0.4062 0.0330 0.079 Uiso 1 1 calc R . .
H24C H 0.2008 0.4301 0.0768 0.079 Uiso 1 1 calc R . .


_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 N1 1.738(5) . ?
Mo1 O13 1.918(4) . ?
Mo1 O9 1.946(4) . ?
Mo1 O7 1.960(4) . ?
Mo1 O12 1.992(4) . ?
Mo1 O1 2.207(4) . ?
Mo2 O2 1.685(4) . ?
Mo2 O16 1.888(4) . ?
Mo2 O14 1.909(4) . ?
Mo2 O13 1.934(4) . ?
Mo2 O15 1.973(4) . ?
Mo2 O1 2.338(4) . ?
Mo3 O3 1.685(4) . ?
Mo3 O15 1.892(4) . ?
Mo3 O7 1.902(4) . ?
Mo3 O18 1.931(4) . ?
Mo3 O17 1.979(4) . ?
Mo3 O1 2.329(4) . ?
Mo4 O4 1.685(4) . ?
Mo4 O10 1.875(4) . ?
Mo4 O9 1.898(4) . ?
Mo4 O8 1.928(4) . ?
Mo4 O16 1.989(4) . ?
Mo4 O1 2.348(4) . ?
Mo5 O5 1.686(4) . ?
Mo5 O12 1.863(4) . ?
Mo5 O17 1.886(4) . ?
Mo5 O11 1.951(4) . ?
Mo5 O10 1.993(4) . ?
Mo5 O1 2.340(4) . ?
Mo6 O6 1.695(4) . ?
Mo6 O11 1.897(4) . ?
Mo6 O8 1.908(4) . ?
Mo6 O18 1.917(4) . ?
Mo6 O14 1.948(4) . ?
Mo6 O1 2.349(4) . ?
O19 C11 1.421(7) . ?
O19 C13 1.424(8) . ?
N1 C1 1.392(7) . ?
N4 C231 1.510(7) . ?
N4 C211 1.510(6) . ?
N4 C221 1.531(7) . ?
N4 C241 1.548(7) . ?
N3 C141 1.513(7) . ?
N3 C131 1.514(7) . ?
N3 C121 1.518(6) . ?
N3 C111 1.529(6) . ?
N2 C9 1.459(7) . ?
N2 C12 1.459(7) . ?
N2 C10 1.463(7) . ?
C1 C2 1.408(7) . ?
C1 C6 1.409(7) . ?
C2 C3 1.401(7) . ?
C2 C7 1.495(7) . ?
C3 C4 1.387(8) . ?
C4 C5 1.382(7) . ?
C4 C9 1.515(7) . ?
C5 C6 1.384(7) . ?
C6 C8 1.500(7) . ?
C10 C11 1.500(8) . ?
C12 C13 1.472(9) . ?
C111 C112 1.514(8) . ?
C112 C113 1.523(7) . ?
C113 C114 1.523(9) . ?
C121 C122 1.511(8) . ?
C122 C123 1.527(7) . ?
C123 C124 1.523(8) . ?
C131 C132 1.507(8) . ?
C132 C133 1.522(8) . ?
C133 C134 1.407(12) . ?
C133 C135 1.564(18) . ?
C141 C142 1.549(8) . ?
C142 C143 1.538(8) . ?
C143 C144 1.517(9) . ?
C211 C212 1.507(7) . ?
C212 C213 1.530(8) . ?
C213 C214 1.502(9) . ?
C221 C222 1.510(7) . ?
C222 C223 1.521(7) . ?
C223 C224 1.524(8) . ?
C231 C232 1.520(9) . ?
C232 C233 1.496(9) . ?
C233 C234 1.551(12) . ?
C241 C242 1.492(9) . ?
C242 C243 1.568(9) . ?
C243 C244 1.508(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
N1 Mo1 O13 105.18(19) . . ?
N1 Mo1 O9 99.2(2) . . ?
O13 Mo1 O9 88.81(17) . . ?
N1 Mo1 O7 103.5(2) . . ?
O13 Mo1 O7 88.45(17) . . ?
O9 Mo1 O7 157.09(15) . . ?
N1 Mo1 O12 97.75(18) . . ?
O13 Mo1 O12 157.08(15) . . ?
O9 Mo1 O12 87.34(16) . . ?
O7 Mo1 O12 86.39(16) . . ?
N1 Mo1 O1 175.05(19) . . ?
O13 Mo1 O1 79.32(17) . . ?
O9 Mo1 O1 78.64(16) . . ?
O7 Mo1 O1 78.50(16) . . ?
O12 Mo1 O1 77.76(15) . . ?
O2 Mo2 O16 104.0(2) . . ?
O2 Mo2 O14 104.57(18) . . ?
O16 Mo2 O14 88.89(17) . . ?
O2 Mo2 O13 102.30(19) . . ?
O16 Mo2 O13 88.37(17) . . ?
O14 Mo2 O13 152.84(16) . . ?
O2 Mo2 O15 102.99(19) . . ?
O16 Mo2 O15 152.91(16) . . ?
O14 Mo2 O15 85.99(16) . . ?
O13 Mo2 O15 84.26(17) . . ?
O2 Mo2 O1 177.73(19) . . ?
O16 Mo2 O1 77.16(16) . . ?
O14 Mo2 O1 77.30(16) . . ?
O13 Mo2 O1 75.74(16) . . ?
O15 Mo2 O1 75.76(15) . . ?
O3 Mo3 O15 103.82(19) . . ?
O3 Mo3 O7 104.79(19) . . ?
O15 Mo3 O7 89.70(16) . . ?
O3 Mo3 O18 102.49(19) . . ?
O15 Mo3 O18 87.69(16) . . ?
O7 Mo3 O18 152.42(16) . . ?
O3 Mo3 O17 103.17(19) . . ?
O15 Mo3 O17 152.85(16) . . ?
O7 Mo3 O17 86.19(17) . . ?
O18 Mo3 O17 83.75(17) . . ?
O3 Mo3 O1 178.05(18) . . ?
O15 Mo3 O1 77.47(15) . . ?
O7 Mo3 O1 76.60(16) . . ?
O18 Mo3 O1 76.03(16) . . ?
O17 Mo3 O1 75.47(16) . . ?
O4 Mo4 O10 105.9(2) . . ?
O4 Mo4 O9 103.42(19) . . ?
O10 Mo4 O9 89.90(16) . . ?
O4 Mo4 O8 103.72(19) . . ?
O10 Mo4 O8 88.24(17) . . ?
O9 Mo4 O8 152.24(17) . . ?
O4 Mo4 O16 101.9(2) . . ?
O10 Mo4 O16 152.16(16) . . ?
O9 Mo4 O16 84.57(16) . . ?
O8 Mo4 O16 84.26(17) . . ?
O4 Mo4 O1 176.99(19) . . ?
O10 Mo4 O1 77.08(16) . . ?
O9 Mo4 O1 76.06(16) . . ?
O8 Mo4 O1 76.54(17) . . ?
O16 Mo4 O1 75.11(16) . . ?
O5 Mo5 O12 104.02(18) . . ?
O5 Mo5 O17 104.65(19) . . ?
O12 Mo5 O17 91.42(17) . . ?
O5 Mo5 O11 102.87(18) . . ?
O12 Mo5 O11 152.70(16) . . ?
O17 Mo5 O11 86.29(17) . . ?
O5 Mo5 O10 103.19(19) . . ?
O12 Mo5 O10 86.24(16) . . ?
O17 Mo5 O10 151.78(16) . . ?
O11 Mo5 O10 83.16(17) . . ?
O5 Mo5 O1 178.10(19) . . ?
O12 Mo5 O1 76.96(16) . . ?
O17 Mo5 O1 76.89(15) . . ?
O11 Mo5 O1 76.03(15) . . ?
O10 Mo5 O1 75.18(15) . . ?
O6 Mo6 O11 102.87(18) . . ?
O6 Mo6 O8 103.4(2) . . ?
O11 Mo6 O8 88.28(17) . . ?
O6 Mo6 O18 103.9(2) . . ?
O11 Mo6 O18 87.80(17) . . ?
O8 Mo6 O18 152.56(16) . . ?
O6 Mo6 O14 104.07(18) . . ?
O11 Mo6 O14 153.06(16) . . ?
O8 Mo6 O14 86.10(17) . . ?
O18 Mo6 O14 85.21(17) . . ?
O6 Mo6 O1 179.53(19) . . ?
O11 Mo6 O1 76.75(16) . . ?
O8 Mo6 O1 76.87(16) . . ?
O18 Mo6 O1 75.79(16) . . ?
O14 Mo6 O1 76.32(15) . . ?
Mo1 O1 Mo3 90.93(15) . . ?
Mo1 O1 Mo2 90.66(15) . . ?
Mo3 O1 Mo2 89.82(14) . . ?
Mo1 O1 Mo5 90.85(14) . . ?
Mo3 O1 Mo5 90.11(14) . . ?
Mo2 O1 Mo5 178.5(2) . . ?
Mo1 O1 Mo4 90.53(14) . . ?
Mo3 O1 Mo4 178.5(2) . . ?
Mo2 O1 Mo4 90.09(14) . . ?
Mo5 O1 Mo4 89.94(14) . . ?
Mo1 O1 Mo6 179.2(2) . . ?
Mo3 O1 Mo6 89.85(14) . . ?
Mo2 O1 Mo6 89.17(13) . . ?
Mo5 O1 Mo6 89.32(14) . . ?
Mo4 O1 Mo6 88.69(14) . . ?
Mo3 O7 Mo1 113.76(19) . . ?
Mo6 O8 Mo4 117.7(2) . . ?
Mo4 O9 Mo1 114.72(18) . . ?
Mo4 O10 Mo5 117.78(19) . . ?
Mo6 O11 Mo5 117.86(19) . . ?
Mo5 O12 Mo1 114.36(18) . . ?
Mo1 O13 Mo2 114.16(19) . . ?
Mo2 O14 Mo6 117.13(18) . . ?
Mo3 O15 Mo2 116.93(19) . . ?
Mo2 O16 Mo4 117.61(19) . . ?
Mo5 O17 Mo3 117.45(18) . . ?
Mo6 O18 Mo3 118.32(19) . . ?
C11 O19 C13 109.6(5) . . ?
C1 N1 Mo1 170.4(4) . . ?
C231 N4 C211 111.2(4) . . ?
C231 N4 C221 110.4(4) . . ?
C211 N4 C221 109.0(4) . . ?
C231 N4 C241 107.7(4) . . ?
C211 N4 C241 108.9(4) . . ?
C221 N4 C241 109.6(4) . . ?
C141 N3 C131 111.1(4) . . ?
C141 N3 C121 107.2(4) . . ?
C131 N3 C121 111.5(4) . . ?
C141 N3 C111 111.3(4) . . ?
C131 N3 C111 106.0(4) . . ?
C121 N3 C111 109.9(4) . . ?
C9 N2 C12 110.3(5) . . ?
C9 N2 C10 111.0(5) . . ?
C12 N2 C10 107.7(5) . . ?
N1 C1 C2 118.6(5) . . ?
N1 C1 C6 119.4(5) . . ?
C2 C1 C6 122.0(5) . . ?
C3 C2 C1 117.5(5) . . ?
C3 C2 C7 121.4(5) . . ?
C1 C2 C7 121.1(5) . . ?
C4 C3 C2 121.5(5) . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 C9 120.7(5) . . ?
C3 C4 C9 120.1(5) . . ?
C4 C5 C6 122.6(5) . . ?
C5 C6 C1 117.3(5) . . ?
C5 C6 C8 121.3(5) . . ?
C1 C6 C8 121.3(5) . . ?
N2 C9 C4 110.3(5) . . ?
N2 C10 C11 109.4(5) . . ?
O19 C11 C10 111.6(5) . . ?
N2 C12 C13 110.0(5) . . ?
O19 C13 C12 111.9(6) . . ?
C112 C111 N3 116.4(4) . . ?
C111 C112 C113 109.3(5) . . ?
C112 C113 C114 112.7(5) . . ?
C122 C121 N3 115.9(4) . . ?
C121 C122 C123 110.9(4) . . ?
C124 C123 C122 111.7(5) . . ?
C132 C131 N3 116.2(4) . . ?
C131 C132 C133 111.8(5) . . ?
C134 C133 C132 117.0(7) . . ?
C134 C133 C135 106.3(9) . . ?
C132 C133 C135 118.0(9) . . ?
N3 C141 C142 114.8(4) . . ?
C143 C142 C141 109.9(5) . . ?
C144 C143 C142 113.3(6) . . ?
C212 C211 N4 114.4(4) . . ?
C211 C212 C213 113.3(5) . . ?
C214 C213 C212 113.2(5) . . ?
C222 C221 N4 114.4(4) . . ?
C221 C222 C223 110.8(4) . . ?
C222 C223 C224 111.2(5) . . ?
N4 C231 C232 114.5(5) . . ?
C233 C232 C231 110.1(6) . . ?
C232 C233 C234 110.0(7) . . ?
C242 C241 N4 114.6(5) . . ?
C241 C242 C243 115.0(6) . . ?
C244 C243 C242 112.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        29.17
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.109
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1031037'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H149 Mo12 N9 O42'
_chemical_formula_weight         3096.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.166(2)
_cell_length_b                   18.354(4)
_cell_length_c                   25.684(5)
_cell_angle_alpha                88.38(3)
_cell_angle_beta                 86.07(3)
_cell_angle_gamma                89.30(3)
_cell_volume                     5719(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    17354
_cell_measurement_theta_min      1.9641
_cell_measurement_theta_max      29.1265

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3100
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5920
_exptl_absorpt_correction_T_max  0.7826
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       'Saturn724+ (4x4 bin mode)'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            52473
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         0.79
_diffrn_reflns_theta_max         29.09
_reflns_number_total             29695
_reflns_number_gt                22067
_reflns_threshold_expression     >2sigma(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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0729P)²+1.8179P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         29695
_refine_ls_number_parameters     1328
_refine_ls_number_restraints     512
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.354
_refine_ls_shift/su_max          0.004
_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 -0.360469(19) 1.134392(12) 0.903474(9) 0.03158(7) Uani 1 1 d . . .
Mo2 Mo -0.41759(2) 1.304511(13) 0.878321(9) 0.03379(7) Uani 1 1 d . . .
Mo3 Mo -0.162603(19) 1.242536(14) 0.861101(9) 0.03474(7) Uani 1 1 d . . .
Mo4 Mo -0.17680(2) 1.177281(14) 0.982066(10) 0.03652(7) Uani 1 1 d . . .
Mo5 Mo -0.431928(19) 1.239534(15) 0.999537(9) 0.03454(7) Uani 1 1 d . . .
Mo6 Mo -0.23200(2) 1.351120(13) 0.958403(10) 0.03607(7) Uani 1 1 d . . .
Mo7 Mo 0.36277(2) 0.634562(16) 0.595737(11) 0.04274(8) Uani 1 1 d . . .
Mo8 Mo 0.14995(2) 0.73353(2) 0.631210(12) 0.05241(9) Uani 1 1 d . . .
Mo9 Mo 0.40063(2) 0.802736(17) 0.626036(10) 0.04366(8) Uani 1 1 d . . .
Mo10 Mo 0.44249(2) 0.750973(16) 0.504217(10) 0.04099(8) Uani 1 1 d . . .
Mo11 Mo 0.19115(3) 0.68210(2) 0.509523(13) 0.05742(10) Uani 1 1 d . . .
Mo12 Mo 0.22749(2) 0.853320(17) 0.538651(11) 0.04630(8) Uani 1 1 d . . .
N1 N -0.4148(2) 1.05298(14) 0.88315(10) 0.0371(5) Uani 1 1 d . . .
N2 N -0.6012(2) 0.74250(13) 0.80471(8) 0.0343(5) Uani 1 1 d . . .
N3 N 0.4144(3) 0.55204(18) 0.61947(13) 0.0615(8) Uani 1 1 d . . .
N4 N 0.5909(2) 0.23573(15) 0.70270(10) 0.0423(6) Uani 1 1 d . . .
O1 O -0.29893(12) 1.23992(9) 0.92968(6) 0.0253(4) Uani 1 1 d . . .
O2 O -0.50400(19) 1.35123(13) 0.84075(10) 0.0494(5) Uani 1 1 d . . .
O3 O -0.06489(19) 1.24410(14) 0.81038(9) 0.0508(6) Uani 1 1 d . . .
O4 O -0.08628(19) 1.13223(15) 1.01944(11) 0.0576(6) Uani 1 1 d . . .
O5 O -0.52923(17) 1.24085(14) 1.05046(8) 0.0461(5) Uani 1 1 d . . .
O6 O -0.18005(19) 1.43052(12) 0.97886(10) 0.0495(6) Uani 1 1 d . . .
O7 O -0.44799(14) 1.20597(11) 0.86564(7) 0.0315(4) Uani 1 1 d . . .
O8 O -0.24246(17) 1.15489(11) 0.85075(7) 0.0356(4) Uani 1 1 d . . .
O9 O -0.25417(17) 1.10056(11) 0.95005(8) 0.0385(4) Uani 1 1 d . . .
O10 O -0.46136(15) 1.15342(12) 0.96464(7) 0.0353(4) Uani 1 1 d . . .
O11 O -0.28480(19) 1.29447(12) 0.83270(7) 0.0400(5) Uani 1 1 d . . .
O12 O -0.50269(16) 1.29373(12) 0.94353(8) 0.0396(5) Uani 1 1 d . . .
O13 O -0.34037(18) 1.38054(10) 0.91189(7) 0.0370(4) Uani 1 1 d . . .
O14 O -0.09246(15) 1.19096(11) 0.91605(8) 0.0362(4) Uani 1 1 d . . .
O15 O -0.13550(17) 1.32951(11) 0.89731(7) 0.0351(4) Uani 1 1 d . . .
O16 O -0.30784(19) 1.18854(12) 1.02883(8) 0.0440(5) Uani 1 1 d . . .
O17 O -0.14677(16) 1.27790(12) 0.99414(8) 0.0393(5) Uani 1 1 d . . .
O18 O -0.35048(17) 1.32728(12) 1.00824(8) 0.0399(5) Uani 1 1 d . . .
O19 O -0.81235(18) 0.67414(12) 0.83407(8) 0.0428(5) Uani 1 1 d U . .
O20 O 0.7832(2) 0.15179(14) 0.66421(8) 0.0523(6) Uani 1 1 d . . .
O21 O 0.29692(14) 0.74108(11) 0.56849(7) 0.0348(4) Uani 1 1 d . . .
O22 O 0.0442(2) 0.7262(2) 0.67751(11) 0.0769(10) Uani 1 1 d . . .
O23 O 0.4751(2) 0.84675(17) 0.66700(9) 0.0597(7) Uani 1 1 d . . .
O24 O 0.54475(19) 0.75986(16) 0.45768(9) 0.0544(6) Uani 1 1 d . . .
O25 O 0.1212(3) 0.6380(2) 0.46547(13) 0.0972(13) Uani 1 1 d . . .
O26 O 0.1736(3) 0.93330(18) 0.51726(10) 0.0741(9) Uani 1 1 d . . .
O27 O 0.23379(18) 0.64662(14) 0.64472(9) 0.0464(5) Uani 1 1 d . . .
O28 O 0.4396(2) 0.70444(13) 0.63860(8) 0.0468(5) Uani 1 1 d . . .
O29 O 0.47514(18) 0.66320(13) 0.53898(8) 0.0439(5) Uani 1 1 d . . .
O30 O 0.2687(2) 0.60450(14) 0.54330(10) 0.0548(6) Uani 1 1 d . . .
O31 O 0.26050(19) 0.78638(13) 0.66644(8) 0.0461(5) Uani 1 1 d . . .
O32 O 0.0970(2) 0.68497(19) 0.57179(10) 0.0642(8) Uani 1 1 d . . .
O33 O 0.1242(2) 0.82145(16) 0.59488(11) 0.0630(7) Uani 1 1 d . . .
O34 O 0.49390(18) 0.80119(14) 0.56394(9) 0.0482(5) Uani 1 1 d . . .
O35 O 0.3200(2) 0.87928(14) 0.58966(8) 0.0545(6) Uani 1 1 d . . .
O36 O 0.3287(2) 0.70139(15) 0.46950(8) 0.0520(6) Uani 1 1 d . . .
O37 O 0.35208(18) 0.83853(15) 0.49252(8) 0.0488(5) Uani 1 1 d . . .
O38 O 0.15605(19) 0.78089(16) 0.49826(9) 0.0559(6) Uani 1 1 d . . .
C1 C -0.4594(2) 0.99361(13) 0.86229(10) 0.0308(5) Uani 1 1 d . . .
C2 C -0.4132(3) 0.96387(14) 0.81467(13) 0.0406(7) Uani 1 1 d . . .
C3 C -0.4691(2) 0.90790(16) 0.79266(12) 0.0387(6) Uani 1 1 d . . .
H3 H -0.4403 0.8895 0.7603 0.046 Uiso 1 1 calc R . .
C4 C -0.5680(2) 0.87679(13) 0.81668(9) 0.0278(5) Uani 1 1 d . . .
C5 C -0.6062(3) 0.90554(15) 0.86500(10) 0.0354(6) Uani 1 1 d . . .
H5 H -0.6697 0.8849 0.8830 0.042 Uiso 1 1 calc R . .
C6 C -0.5549(3) 0.96279(17) 0.88731(9) 0.0386(6) Uani 1 1 d . . .
C7 C -0.6044(3) 0.99512(17) 0.93814(11) 0.0493(8) Uani 1 1 d . . .
H7A H -0.5522 0.9887 0.9653 0.074 Uiso 1 1 calc R . .
H7B H -0.6732 0.9702 0.9492 0.074 Uiso 1 1 calc R . .
H7C H -0.6195 1.0472 0.9324 0.074 Uiso 1 1 calc R . .
C8 C -0.3085(3) 0.99357(19) 0.79092(16) 0.0556(9) Uani 1 1 d . . .
H8A H -0.3041 1.0454 0.7987 0.083 Uiso 1 1 calc R . .
H8B H -0.3056 0.9879 0.7530 0.083 Uiso 1 1 calc R . .
H8C H -0.2466 0.9671 0.8053 0.083 Uiso 1 1 calc R . .
C9 C -0.6299(2) 0.82221(14) 0.78973(10) 0.0330(5) Uani 1 1 d . . .
H9A H -0.6150 0.8296 0.7516 0.040 Uiso 1 1 calc R . .
H9B H -0.7097 0.8305 0.7979 0.040 Uiso 1 1 calc R . .
C10 C -0.6608(2) 0.69271(14) 0.77074(11) 0.0326(6) Uani 1 1 d U . .
H1AA H -0.6363 0.6419 0.7775 0.039 Uiso 1 1 calc R . .
H1AB H -0.6401 0.7053 0.7337 0.039 Uiso 1 1 calc R . .
C11 C -0.7868(2) 0.69699(16) 0.77981(10) 0.0365(6) Uani 1 1 d U . .
H11A H -0.8135 0.7474 0.7735 0.044 Uiso 1 1 calc R . .
H11B H -0.8221 0.6643 0.7560 0.044 Uiso 1 1 calc R . .
C12 C -0.7668(3) 0.72462(19) 0.86652(12) 0.0467(7) Uani 1 1 d U . .
H12A H -0.7895 0.7124 0.9035 0.056 Uiso 1 1 calc R . .
H12B H -0.7951 0.7741 0.8583 0.056 Uiso 1 1 calc R . .
C13 C -0.6388(3) 0.72377(17) 0.85872(11) 0.0439(7) Uani 1 1 d . . .
H13A H -0.6085 0.7591 0.8823 0.053 Uiso 1 1 calc R . .
H13B H -0.6105 0.6747 0.8681 0.053 Uiso 1 1 calc R . .
C14 C -0.4765(2) 0.73366(15) 0.79629(12) 0.0380(6) Uani 1 1 d . . .
H14A H -0.4416 0.7649 0.8211 0.046 Uiso 1 1 calc R . .
H14B H -0.4535 0.7519 0.7606 0.046 Uiso 1 1 calc R . .
C15 C -0.4321(3) 0.65585(18) 0.80299(15) 0.0505(8) Uani 1 1 d . . .
C16 C -0.4200(3) 0.6119(2) 0.7588(2) 0.0743(13) Uani 1 1 d . . .
H16 H -0.4464 0.6279 0.7264 0.089 Uiso 1 1 calc R . .
C17 C -0.3675(4) 0.54331(19) 0.7643(2) 0.0742(13) Uani 1 1 d . . .
H17 H -0.3492 0.5148 0.7346 0.089 Uiso 1 1 calc R . .
C18 C -0.3418(4) 0.5170(2) 0.8155(3) 0.0823(15) Uani 1 1 d . . .
H18 H -0.3154 0.4686 0.8206 0.099 Uiso 1 1 calc R . .
C19 C -0.3547(3) 0.5590(2) 0.85330(19) 0.0640(10) Uani 1 1 d . . .
H19 H -0.3325 0.5422 0.8863 0.077 Uiso 1 1 calc R . .
C20 C -0.4001(3) 0.6290(2) 0.84939(15) 0.0568(9) Uani 1 1 d . . .
H20 H -0.4087 0.6580 0.8795 0.068 Uiso 1 1 calc R . .
C21 C 0.4666(3) 0.49136(15) 0.63950(13) 0.0484(8) Uani 1 1 d . . .
C22 C 0.4248(3) 0.46798(16) 0.69189(13) 0.0424(7) Uani 1 1 d . . .
C23 C 0.4779(3) 0.41001(16) 0.71395(11) 0.0392(6) Uani 1 1 d . . .
H23 H 0.4540 0.3932 0.7481 0.047 Uiso 1 1 calc R . .
C24 C 0.5690(2) 0.37396(15) 0.68662(10) 0.0329(6) Uani 1 1 d U . .
C25 C 0.6032(3) 0.39989(16) 0.63719(12) 0.0389(6) Uani 1 1 d . . .
H25 H 0.6635 0.3758 0.6192 0.047 Uiso 1 1 calc R . .
C26 C 0.5549(3) 0.45923(18) 0.61198(13) 0.0466(7) Uani 1 1 d . . .
C27 C 0.5914(4) 0.4833(3) 0.55790(17) 0.0770(13) Uani 1 1 d . . .
H27A H 0.6676 0.5003 0.5570 0.116 Uiso 1 1 calc R . .
H27B H 0.5436 0.5232 0.5465 0.116 Uiso 1 1 calc R . .
H27C H 0.5872 0.4424 0.5344 0.116 Uiso 1 1 calc R . .
C28 C 0.3308(4) 0.5033(3) 0.71893(17) 0.0725(12) Uani 1 1 d . . .
H28A H 0.3463 0.5552 0.7224 0.109 Uiso 1 1 calc R . .
H28B H 0.3171 0.4805 0.7537 0.109 Uiso 1 1 calc R . .
H28C H 0.2657 0.4982 0.6990 0.109 Uiso 1 1 calc R . .
C29 C 0.6302(2) 0.31256(15) 0.71406(10) 0.0334(5) Uani 1 1 d U . .
H29A H 0.6215 0.3196 0.7522 0.040 Uiso 1 1 calc R . .
H29B H 0.7097 0.3160 0.7033 0.040 Uiso 1 1 calc R . .
C30 C 0.6547(3) 0.18360(18) 0.73631(12) 0.0444(7) Uani 1 1 d . . .
H30A H 0.6510 0.2013 0.7725 0.053 Uiso 1 1 calc R . .
H30B H 0.6197 0.1351 0.7372 0.053 Uiso 1 1 calc R . .
C31 C 0.7735(3) 0.1760(2) 0.71666(12) 0.0504(8) Uani 1 1 d . . .
H31A H 0.8103 0.2235 0.7184 0.061 Uiso 1 1 calc R . .
H31B H 0.8110 0.1406 0.7394 0.061 Uiso 1 1 calc R . .
C32 C 0.7314(3) 0.2021(2) 0.63169(12) 0.0488(8) Uani 1 1 d U . .
H32A H 0.7376 0.1838 0.5957 0.059 Uiso 1 1 calc R . .
H32B H 0.7720 0.2486 0.6312 0.059 Uiso 1 1 calc RD . .
C33 C 0.6141(3) 0.21751(16) 0.64616(12) 0.0436(7) Uani 1 1 d . . .
H33A H 0.5704 0.1744 0.6386 0.052 Uiso 1 1 calc R . .
H33B H 0.5894 0.2588 0.6241 0.052 Uiso 1 1 calc R . .
C34 C 0.4667(3) 0.23524(17) 0.71909(12) 0.0419(6) Uani 1 1 d . . .
H34A H 0.4558 0.2529 0.7552 0.050 Uiso 1 1 calc R . .
H34B H 0.4288 0.2700 0.6960 0.050 Uiso 1 1 calc R . .
C35 C 0.4124(3) 0.16086(19) 0.71700(15) 0.0505(8) Uani 1 1 d . . .
C36 C 0.4045(3) 0.11536(18) 0.76354(15) 0.0499(8) Uani 1 1 d . . .
H36 H 0.4397 0.1303 0.7933 0.060 Uiso 1 1 calc R . .
C37 C 0.3471(3) 0.0506(2) 0.7665(2) 0.0710(13) Uani 1 1 d . . .
H37 H 0.3344 0.0233 0.7983 0.085 Uiso 1 1 calc R . .
C38 C 0.3110(5) 0.0290(3) 0.7217(3) 0.106(2) Uani 1 1 d . . .
H38 H 0.2760 -0.0170 0.7228 0.127 Uiso 1 1 calc R . .
C39 C 0.3186(4) 0.0663(3) 0.6731(2) 0.0865(16) Uani 1 1 d . . .
H39 H 0.2916 0.0471 0.6425 0.104 Uiso 1 1 calc R . .
C40 C 0.3713(4) 0.1364(3) 0.67365(17) 0.0735(13) Uani 1 1 d . . .
H40 H 0.3768 0.1659 0.6426 0.088 Uiso 1 1 calc R . .
C111 C 0.2985(5) 1.0985(3) 0.4087(3) 0.107(2) Uani 1 1 d DU . .
H11C H 0.3586 1.1327 0.4142 0.128 Uiso 1 1 calc R . .
H11D H 0.2898 1.0974 0.3707 0.128 Uiso 1 1 calc R . .
C112 C 0.3325(4) 1.0223(3) 0.4278(3) 0.108(2) Uani 1 1 d DU . .
H11E H 0.2716 0.9881 0.4237 0.130 Uiso 1 1 calc R . .
H11F H 0.3454 1.0236 0.4654 0.130 Uiso 1 1 calc R . .
C113 C 0.4374(6) 0.9940(6) 0.3976(3) 0.176(4) Uani 1 1 d DU . .
H11G H 0.5009 1.0252 0.4035 0.212 Uiso 1 1 calc R . .
H11H H 0.4545 0.9434 0.4092 0.212 Uiso 1 1 calc R . .
C114 C 0.4132(13) 0.9966(9) 0.3407(4) 0.248(7) Uani 1 1 d DU . .
H11I H 0.4767 0.9772 0.3197 0.373 Uiso 1 1 calc R . .
H11J H 0.3992 1.0472 0.3296 0.373 Uiso 1 1 calc R . .
H11K H 0.3482 0.9672 0.3358 0.373 Uiso 1 1 calc R . .
C121 C 0.2065(4) 1.1356(4) 0.4929(2) 0.1028(18) Uani 1 1 d DU . .
H12C H 0.2266 1.0876 0.5082 0.123 Uiso 1 1 calc R . .
H12D H 0.2685 1.1690 0.4969 0.123 Uiso 1 1 calc R . .
C122 C 0.1065(4) 1.1642(4) 0.5230(3) 0.132(3) Uani 1 1 d DU . .
H12E H 0.0456 1.1288 0.5238 0.159 Uiso 1 1 calc R . .
H12F H 0.0814 1.2109 0.5074 0.159 Uiso 1 1 calc R . .
C123 C 0.1441(6) 1.1755(4) 0.5794(3) 0.167(4) Uani 1 1 d DU . .
H12G H 0.1550 1.1284 0.5982 0.200 Uiso 1 1 calc R . .
H12H H 0.2126 1.2041 0.5787 0.200 Uiso 1 1 calc R . .
C124 C 0.0454(5) 1.2179(4) 0.6036(3) 0.121(2) Uani 1 1 d DU . .
H12I H 0.0549 1.2248 0.6407 0.181 Uiso 1 1 calc R . .
H12J H -0.0222 1.1906 0.5999 0.181 Uiso 1 1 calc R . .
H12K H 0.0401 1.2656 0.5857 0.181 Uiso 1 1 calc R . .
C131 C 0.1647(4) 1.2030(3) 0.41063(18) 0.0926(16) Uani 1 1 d DU . .
H13C H 0.1619 1.1982 0.3725 0.111 Uiso 1 1 calc R . .
H13D H 0.0911 1.2195 0.4248 0.111 Uiso 1 1 calc R . .
C132 C 0.2500(5) 1.2599(4) 0.4213(5) 0.198(5) Uani 1 1 d DU . .
H13E H 0.3251 1.2434 0.4094 0.238 Uiso 1 1 calc R . .
H13F H 0.2483 1.2700 0.4590 0.238 Uiso 1 1 calc RD . .
C133 C 0.2142(10) 1.3293(5) 0.3890(2) 0.189(4) Uani 1 1 d DU . .
H13G H 0.2705 1.3418 0.3606 0.226 Uiso 1 1 calc R . .
H13H H 0.1427 1.3217 0.3738 0.226 Uiso 1 1 calc R . .
C134 C 0.2046(10) 1.3890(5) 0.4299(4) 0.195 Uiso 1 1 d DU . .
H13I H 0.2658 1.3888 0.4477 0.292 Uiso 1 1 calc RD . .
H13J H 0.1455 1.3805 0.4522 0.292 Uiso 1 1 calc R . .
H13K H 0.1968 1.4328 0.4138 0.292 Uiso 1 1 calc RD . .
C141 C 0.0971(4) 1.0765(4) 0.4277(3) 0.117(2) Uani 1 1 d DU . .
H14C H 0.0280 1.1003 0.4414 0.140 Uiso 1 1 calc R . .
H14D H 0.1073 1.0316 0.4492 0.140 Uiso 1 1 calc R . .
C142 C 0.0812(7) 1.0537(4) 0.3710(4) 0.143(3) Uani 1 1 d DU . .
H14E H 0.1533 1.0401 0.3535 0.172 Uiso 1 1 calc R . .
H14F H 0.0505 1.0953 0.3511 0.172 Uiso 1 1 calc R . .
C143 C 0.0012(5) 0.9877(4) 0.3712(3) 0.126(2) Uani 1 1 d DU . .
H14G H 0.0311 0.9442 0.3893 0.151 Uiso 1 1 calc R . .
H14H H -0.0726 0.9999 0.3875 0.151 Uiso 1 1 calc R . .
C144 C -0.0020(10) 0.9765(6) 0.3123(3) 0.194(5) Uani 1 1 d DU . .
H14I H 0.0046 1.0237 0.2937 0.291 Uiso 1 1 calc R . .
H14J H -0.0719 0.9540 0.3053 0.291 Uiso 1 1 calc R . .
H14K H 0.0593 0.9446 0.3004 0.291 Uiso 1 1 calc R . .
C211 C -0.0813(4) 0.6396(3) 0.9813(3) 0.0926(18) Uani 1 1 d DU . .
H21A H -0.0511 0.6074 1.0086 0.111 Uiso 1 1 calc R . .
H21B H -0.0252 0.6769 0.9713 0.111 Uiso 1 1 calc R . .
C212 C -0.0966(4) 0.5936(2) 0.9335(2) 0.102(2) Uani 1 1 d D . .
H21C H -0.1251 0.6248 0.9052 0.122 Uiso 1 1 calc R . .
H21D H -0.1508 0.5548 0.9427 0.122 Uiso 1 1 calc R . .
C213 C 0.0173(4) 0.5585(3) 0.9141(2) 0.0931(17) Uani 1 1 d D . .
H21E H 0.0751 0.5960 0.9087 0.112 Uiso 1 1 calc R . .
H21F H 0.0413 0.5209 0.9395 0.112 Uiso 1 1 calc R . .
C214 C -0.0066(7) 0.5243(6) 0.8624(4) 0.179(5) Uani 1 1 d D . .
H21G H -0.0112 0.5628 0.8353 0.269 Uiso 1 1 calc R . .
H21H H -0.0767 0.4984 0.8666 0.269 Uiso 1 1 calc R . .
H21I H 0.0528 0.4900 0.8521 0.269 Uiso 1 1 calc R . .
C221 C -0.2732(4) 0.6256(3) 1.0197(3) 0.102(2) Uani 1 1 d D . .
H22A H -0.3387 0.6569 1.0278 0.122 Uiso 1 1 calc R . .
H22B H -0.2881 0.5983 0.9883 0.122 Uiso 1 1 calc R . .
C222 C -0.2673(6) 0.5707(4) 1.0641(3) 0.115(2) Uani 1 1 d DU . .
H22C H -0.2608 0.5969 1.0969 0.138 Uiso 1 1 calc R . .
H22D H -0.2000 0.5403 1.0581 0.138 Uiso 1 1 calc R . .
C223 C -0.3683(8) 0.5202(5) 1.0709(4) 0.160(3) Uani 1 1 d DU . .
H22E H -0.4370 0.5493 1.0690 0.192 Uiso 1 1 calc R . .
H22F H -0.3652 0.4843 1.0428 0.192 Uiso 1 1 calc R . .
C224 C -0.3662(12) 0.4810(6) 1.1242(5) 0.255(6) Uani 1 1 d DU . .
H22G H -0.2997 0.4865 1.1368 0.383 Uiso 1 1 calc R . .
H22H H -0.3790 0.4332 1.1207 0.383 Uiso 1 1 calc R . .
H22I H -0.4186 0.5001 1.1464 0.383 Uiso 1 1 calc R . .
C231 C -0.2185(4) 0.7346(3) 0.9665(3) 0.112(2) Uani 1 1 d DU . .
H23A H -0.2822 0.7600 0.9843 0.135 Uiso 1 1 calc R . .
H23B H -0.2458 0.7099 0.9362 0.135 Uiso 1 1 calc R . .
C232 C -0.1351(5) 0.7923(3) 0.9459(3) 0.118(2) Uani 1 1 d DU . .
H23C H -0.0765 0.7688 0.9233 0.142 Uiso 1 1 calc R . .
H23D H -0.1002 0.8134 0.9756 0.142 Uiso 1 1 calc R . .
C233 C -0.1906(7) 0.8550(4) 0.9139(3) 0.144(3) Uani 1 1 d DU . .
H23E H -0.1343 0.8845 0.8936 0.173 Uiso 1 1 calc R . .
H23F H -0.2414 0.8348 0.8896 0.173 Uiso 1 1 calc R . .
C234 C -0.2553(6) 0.9019(3) 0.9559(3) 0.131(3) Uani 1 1 d DU . .
H23G H -0.3152 0.9285 0.9399 0.196 Uiso 1 1 calc R . .
H23H H -0.2051 0.9367 0.9698 0.196 Uiso 1 1 calc R . .
H23I H -0.2861 0.8700 0.9843 0.196 Uiso 1 1 calc R . .
C241 C -0.1453(3) 0.7109(4) 1.0567(3) 0.101(2) Uani 1 1 d DU . .
H24A H -0.1304 0.6707 1.0819 0.121 Uiso 1 1 calc R . .
H24B H -0.0757 0.7377 1.0493 0.121 Uiso 1 1 calc R . .
C242 C -0.2300(4) 0.7627(3) 1.0833(3) 0.112(2) Uani 1 1 d DU . .
H24C H -0.3018 0.7378 1.0886 0.135 Uiso 1 1 calc R . .
H24D H -0.2400 0.8059 1.0601 0.135 Uiso 1 1 calc R . .
C243 C -0.1946(10) 0.7882(6) 1.1368(3) 0.177(4) Uani 1 1 d DU . .
H24E H -0.1173 0.8048 1.1340 0.212 Uiso 1 1 calc R . .
H24F H -0.2428 0.8284 1.1502 0.212 Uiso 1 1 calc R . .
C244 C -0.2080(8) 0.7197(7) 1.1723(4) 0.206(6) Uani 1 1 d DU . .
H24G H -0.2852 0.7047 1.1746 0.308 Uiso 1 1 calc R . .
H24H H -0.1857 0.7304 1.2072 0.308 Uiso 1 1 calc R . .
H24I H -0.1614 0.6804 1.1576 0.308 Uiso 1 1 calc R . .
N5 N 0.1922(4) 1.1274(3) 0.43570(17) 0.0923(13) Uani 1 1 d DU . .
N6 N -0.1776(3) 0.6761(2) 1.0042(2) 0.0919(14) Uani 1 1 d U . .
O39 O -0.1346(3) 1.0931(2) 0.17886(16) 0.0963(12) Uani 1 1 d D . .
C41 C -0.1118(4) 1.0591(3) 0.1403(3) 0.101(2) Uani 1 1 d D . .
H41 H -0.1391 1.0797 0.1093 0.121 Uiso 1 1 calc R . .
N7 N -0.0574(5) 1.0002(2) 0.13413(19) 0.0994(15) Uani 1 1 d D . .
C42 C -0.0228(7) 0.9545(6) 0.1792(3) 0.171(5) Uani 1 1 d DU . .
H42A H 0.0415 0.9247 0.1680 0.256 Uiso 1 1 calc R . .
H42B H -0.0834 0.9226 0.1919 0.256 Uiso 1 1 calc R . .
H42C H -0.0036 0.9861 0.2072 0.256 Uiso 1 1 calc R . .
C43 C -0.0355(10) 0.9735(5) 0.0832(3) 0.170(5) Uani 1 1 d D . .
H43A H -0.0578 1.0101 0.0575 0.255 Uiso 1 1 calc R . .
H43B H -0.0770 0.9286 0.0797 0.255 Uiso 1 1 calc R . .
H43C H 0.0435 0.9631 0.0773 0.255 Uiso 1 1 calc R . .
O40 O -0.2521(4) 0.8328(3) 0.7162(2) 0.1256(16) Uani 1 1 d . . .
C44 C -0.2122(8) 0.7828(4) 0.7399(3) 0.129(3) Uani 1 1 d . . .
H44 H -0.2530 0.7394 0.7373 0.154 Uiso 1 1 calc R . .
N8 N -0.1345(4) 0.7727(3) 0.7660(2) 0.0960(14) Uani 1 1 d . . .
C45 C -0.0977(9) 0.7049(7) 0.7879(4) 0.198(5) Uani 1 1 d . . .
H45A H -0.1515 0.6880 0.8156 0.297 Uiso 1 1 calc R . .
H45B H -0.0262 0.7117 0.8024 0.297 Uiso 1 1 calc R . .
H45C H -0.0901 0.6686 0.7606 0.297 Uiso 1 1 calc R . .
C46 C -0.0625(9) 0.8371(6) 0.7697(4) 0.174(4) Uani 1 1 d U . .
H46A H -0.0895 0.8775 0.7481 0.260 Uiso 1 1 calc R . .
H46B H 0.0131 0.8244 0.7573 0.260 Uiso 1 1 calc R . .
H46C H -0.0637 0.8519 0.8061 0.260 Uiso 1 1 calc R . .
O41 O 0.2625(4) 1.3277(2) 0.66593(18) 0.0987(11) Uani 1 1 d DU . .
C47 C 0.2819(7) 1.3448(4) 0.6225(3) 0.121(2) Uani 1 1 d DU . .
H47 H 0.3465 1.3273 0.6087 0.145 Uiso 1 1 calc RD . .
N9 N 0.2257(5) 1.3862(4) 0.5884(3) 0.133(2) Uani 1 1 d D . .
C48 C 0.2917(8) 1.4025(6) 0.5398(3) 0.160(3) Uani 1 1 d DU . .
H48A H 0.3106 1.3607 0.5239 0.239 Uiso 1 1 calc RD . .
H48B H 0.3530 1.4261 0.5470 0.239 Uiso 1 1 calc RD . .
H48C H 0.2521 1.4307 0.5187 0.239 Uiso 1 1 calc RD . .
C49 C 0.1435(3) 1.43713(19) 0.60991(14) 0.0524(8) Uani 1 1 d D . .
H49A H 0.1760 1.4794 0.6164 0.079 Uiso 1 1 calc R . .
H49B H 0.1115 1.4182 0.6398 0.079 Uiso 1 1 calc RD . .
H49C H 0.0919 1.4453 0.5868 0.079 Uiso 1 1 calc RD . .
O42 O 0.8719(6) 0.3554(4) 0.6745(3) 0.176(3) Uani 1 1 d . . .
H42 H 0.8435 0.3350 0.6499 0.264 Uiso 1 1 calc RD . .
C50 C 0.9010(8) 0.4255(6) 0.6591(4) 0.146(3) Uani 1 1 d . . .
H50A H 0.8415 0.4522 0.6513 0.175 Uiso 1 1 calc R . .
H50B H 0.9501 0.4257 0.6313 0.175 Uiso 1 1 calc R . .
C51 C 0.9525(12) 0.4546(8) 0.7076(5) 0.219(6) Uani 1 1 d . . .
H51A H 0.9536 0.4190 0.7324 0.328 Uiso 1 1 calc R . .
H51B H 0.9121 0.4926 0.7199 0.328 Uiso 1 1 calc R . .
H51C H 1.0218 0.4692 0.6987 0.328 Uiso 1 1 calc R . .


_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 N1 1.749(3) . ?
Mo1 O9 1.908(2) . ?
Mo1 O8 1.938(2) . ?
Mo1 O7 1.959(2) . ?
Mo1 O10 1.963(2) . ?
Mo1 O1 2.2232(18) . ?
Mo2 O2 1.686(2) . ?
Mo2 O7 1.8921(19) . ?
Mo2 O12 1.914(2) . ?
Mo2 O11 1.940(2) . ?
Mo2 O13 1.945(2) . ?
Mo2 O1 2.3151(17) . ?
Mo3 O3 1.702(2) . ?
Mo3 O15 1.9132(19) . ?
Mo3 O14 1.920(2) . ?
Mo3 O8 1.924(2) . ?
Mo3 O11 1.930(2) . ?
Mo3 O1 2.3349(17) . ?
Mo4 O4 1.702(2) . ?
Mo4 O17 1.925(2) . ?
Mo4 O14 1.933(2) . ?
Mo4 O9 1.936(2) . ?
Mo4 O16 1.942(3) . ?
Mo4 O1 2.3421(17) . ?
Mo5 O5 1.703(2) . ?
Mo5 O10 1.889(2) . ?
Mo5 O18 1.927(2) . ?
Mo5 O16 1.950(2) . ?
Mo5 O12 1.967(2) . ?
Mo5 O1 2.3322(17) . ?
Mo6 O6 1.706(2) . ?
Mo6 O13 1.902(2) . ?
Mo6 O18 1.907(2) . ?
Mo6 O17 1.937(2) . ?
Mo6 O15 1.941(2) . ?
Mo6 O1 2.3623(18) . ?
Mo7 N3 1.743(3) . ?
Mo7 O30 1.923(3) . ?
Mo7 O27 1.957(2) . ?
Mo7 O29 1.993(2) . ?
Mo7 O28 1.995(2) . ?
Mo7 O21 2.2169(19) . ?
Mo8 O22 1.695(3) . ?
Mo8 O33 1.875(3) . ?
Mo8 O27 1.919(2) . ?
Mo8 O32 1.940(3) . ?
Mo8 O31 1.954(3) . ?
Mo8 O21 2.3258(19) . ?
Mo9 O23 1.666(3) . ?
Mo9 O28 1.884(2) . ?
Mo9 O34 1.894(2) . ?
Mo9 O31 1.956(2) . ?
Mo9 O35 1.956(2) . ?
Mo9 O21 2.333(2) . ?
Mo10 O24 1.671(2) . ?
Mo10 O29 1.871(2) . ?
Mo10 O36 1.946(3) . ?
Mo10 O34 1.954(2) . ?
Mo10 O37 1.964(3) . ?
Mo10 O21 2.3419(19) . ?
Mo11 O25 1.691(3) . ?
Mo11 O38 1.877(3) . ?
Mo11 O32 1.904(3) . ?
Mo11 O30 1.919(3) . ?
Mo11 O36 1.934(3) . ?
Mo11 O21 2.348(2) . ?
Mo12 O26 1.693(3) . ?
Mo12 O35 1.860(3) . ?
Mo12 O37 1.881(2) . ?
Mo12 O33 1.931(3) . ?
Mo12 O38 1.957(3) . ?
Mo12 O21 2.3456(19) . ?
N1 C1 1.362(4) . ?
N2 C13 1.464(4) . ?
N2 C10 1.507(3) . ?
N2 C14 1.524(4) . ?
N2 C9 1.544(3) . ?
N3 C21 1.380(4) . ?
N4 C33 1.507(4) . ?
N4 C30 1.513(4) . ?
N4 C29 1.537(4) . ?
N4 C34 1.540(4) . ?
O19 C12 1.407(4) . ?
O19 C11 1.458(3) . ?
O20 C32 1.401(4) . ?
O20 C31 1.427(4) . ?
C1 C6 1.406(4) . ?
C1 C2 1.430(4) . ?
C2 C3 1.392(4) . ?
C2 C8 1.477(4) . ?
C3 C4 1.432(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(4) . ?
C4 C9 1.476(4) . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.532(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.535(4) . ?
C10 H1AA 0.9900 . ?
C10 H1AB 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.556(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.530(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.357(5) . ?
C15 C16 1.408(6) . ?
C16 C17 1.413(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.440(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.257(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.381(5) . ?
C21 C22 1.460(5) . ?
C22 C23 1.367(4) . ?
C22 C28 1.452(5) . ?
C23 C24 1.435(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(4) . ?
C24 C29 1.526(4) . ?
C25 C26 1.396(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.486(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.504(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.475(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.528(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.342(6) . ?
C35 C36 1.437(5) . ?
C36 C37 1.384(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.331(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.405(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.445(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C111 N5 1.522(7) . ?
C111 C112 1.530(7) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 C113 1.538(2) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.511(8) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C121 C122 1.494(6) . ?
C121 N5 1.504(7) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 C123 1.569(5) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 C124 1.528(7) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C131 C132 1.524(8) . ?
C131 N5 1.555(6) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C132 C133 1.574(2) . ?
C132 H13E 0.9900 . ?
C132 H13F 0.9900 . ?
C133 C134 1.538(7) . ?
C133 H13G 0.9900 . ?
C133 H13H 0.9900 . ?
C134 H13I 0.9000 . ?
C134 H13J 0.9000 . ?
C134 H13K 0.9000 . ?
C141 N5 1.525(7) . ?
C141 C142 1.552(9) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C142 C143 1.564(5) . ?
C142 H14E 0.9900 . ?
C142 H14F 0.9900 . ?
C143 C144 1.536(10) . ?
C143 H14G 0.9900 . ?
C143 H14H 0.9900 . ?
C144 H14I 0.9800 . ?
C144 H14J 0.9800 . ?
C144 H14K 0.9800 . ?
C211 N6 1.441(7) . ?
C211 C212 1.533(7) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 C213 1.577(5) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C213 C214 1.533(9) . ?
C213 H21E 0.9900 . ?
C213 H21F 0.9900 . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C221 C222 1.507(8) . ?
C221 N6 1.521(6) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C222 C223 1.544(5) . ?
C222 H22C 0.9900 . ?
C222 H22D 0.9900 . ?
C223 C224 1.531(8) . ?
C223 H22E 0.9900 . ?
C223 H22F 0.9900 . ?
C224 H22G 0.9000 . ?
C224 H22H 0.9000 . ?
C224 H22I 0.9000 . ?
C231 N6 1.528(8) . ?
C231 C232 1.535(8) . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C232 C233 1.567(5) . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
C233 C234 1.563(9) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
C234 H23G 0.9800 . ?
C234 H23H 0.9800 . ?
C234 H23I 0.9800 . ?
C241 C242 1.533(7) . ?
C241 N6 1.583(7) . ?
C241 H24A 0.9900 . ?
C241 H24B 0.9900 . ?
C242 C243 1.555(5) . ?
C242 H24C 0.9900 . ?
C242 H24D 0.9900 . ?
C243 C244 1.534(8) . ?
C243 H24E 0.9900 . ?
C243 H24F 0.9900 . ?
C244 H24G 0.9800 . ?
C244 H24H 0.9800 . ?
C244 H24I 0.9800 . ?
O39 C41 1.200(7) . ?
C41 N7 1.269(6) . ?
C41 H41 0.9500 . ?
N7 C43 1.416(8) . ?
N7 C42 1.491(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O40 C44 1.203(8) . ?
C44 N8 1.205(10) . ?
C44 H44 0.9500 . ?
N8 C45 1.430(12) . ?
N8 C46 1.490(12) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O41 C47 1.160(6) . ?
C47 N9 1.356(7) . ?
C47 H47 0.9000 . ?
N9 C49 1.453(5) . ?
N9 C48 1.463(5) . ?
C48 H48A 0.9000 . ?
C48 H48B 0.9000 . ?
C48 H48C 0.9000 . ?
C49 H49A 0.9000 . ?
C49 H49B 0.9000 . ?
C49 H49C 0.9000 . ?
O42 C50 1.379(10) . ?
O42 H42 0.8400 . ?
C50 C51 1.542(14) . ?
C50 H50A 0.9000 . ?
C50 H50B 0.9000 . ?
C51 H51A 0.9000 . ?
C51 H51B 0.9000 . ?
C51 H51C 0.9000 . ?

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
N1 Mo1 O9 102.33(10) . . ?
N1 Mo1 O8 103.17(11) . . ?
O9 Mo1 O8 89.50(9) . . ?
N1 Mo1 O7 100.75(10) . . ?
O9 Mo1 O7 156.90(8) . . ?
O8 Mo1 O7 86.34(8) . . ?
N1 Mo1 O10 100.23(11) . . ?
O9 Mo1 O10 88.27(9) . . ?
O8 Mo1 O10 156.42(9) . . ?
O7 Mo1 O10 86.56(9) . . ?
N1 Mo1 O1 177.45(9) . . ?
O9 Mo1 O1 79.54(8) . . ?
O8 Mo1 O1 78.49(8) . . ?
O7 Mo1 O1 77.36(7) . . ?
O10 Mo1 O1 78.02(8) . . ?
O2 Mo2 O7 103.40(10) . . ?
O2 Mo2 O12 102.75(11) . . ?
O7 Mo2 O12 88.16(9) . . ?
O2 Mo2 O11 103.29(11) . . ?
O7 Mo2 O11 87.85(9) . . ?
O12 Mo2 O11 153.87(9) . . ?
O2 Mo2 O13 103.63(10) . . ?
O7 Mo2 O13 152.98(8) . . ?
O12 Mo2 O13 85.64(9) . . ?
O11 Mo2 O13 86.28(10) . . ?
O2 Mo2 O1 179.74(10) . . ?
O7 Mo2 O1 76.37(7) . . ?
O12 Mo2 O1 77.36(8) . . ?
O11 Mo2 O1 76.60(7) . . ?
O13 Mo2 O1 76.60(7) . . ?
O3 Mo3 O15 103.54(11) . . ?
O3 Mo3 O14 103.99(11) . . ?
O15 Mo3 O14 86.55(9) . . ?
O3 Mo3 O8 103.31(11) . . ?
O15 Mo3 O8 153.14(8) . . ?
O14 Mo3 O8 87.73(9) . . ?
O3 Mo3 O11 102.99(11) . . ?
O15 Mo3 O11 86.76(9) . . ?
O14 Mo3 O11 153.02(9) . . ?
O8 Mo3 O11 86.54(9) . . ?
O3 Mo3 O1 179.01(9) . . ?
O15 Mo3 O1 77.14(8) . . ?
O14 Mo3 O1 76.74(7) . . ?
O8 Mo3 O1 76.00(8) . . ?
O11 Mo3 O1 76.29(7) . . ?
O4 Mo4 O17 102.62(12) . . ?
O4 Mo4 O14 102.77(11) . . ?
O17 Mo4 O14 86.45(9) . . ?
O4 Mo4 O9 104.31(12) . . ?
O17 Mo4 O9 153.07(9) . . ?
O14 Mo4 O9 87.43(9) . . ?
O4 Mo4 O16 103.85(12) . . ?
O17 Mo4 O16 86.98(9) . . ?
O14 Mo4 O16 153.37(8) . . ?
O9 Mo4 O16 86.85(9) . . ?
O4 Mo4 O1 179.05(10) . . ?
O17 Mo4 O1 77.06(8) . . ?
O14 Mo4 O1 76.33(7) . . ?
O9 Mo4 O1 76.01(7) . . ?
O16 Mo4 O1 77.04(7) . . ?
O5 Mo5 O10 104.08(11) . . ?
O5 Mo5 O18 102.92(10) . . ?
O10 Mo5 O18 153.00(9) . . ?
O5 Mo5 O16 103.43(10) . . ?
O10 Mo5 O16 88.16(9) . . ?
O18 Mo5 O16 85.76(9) . . ?
O5 Mo5 O12 103.42(10) . . ?
O10 Mo5 O12 87.45(9) . . ?
O18 Mo5 O12 86.18(10) . . ?
O16 Mo5 O12 153.06(9) . . ?
O5 Mo5 O1 179.01(10) . . ?
O10 Mo5 O1 76.73(8) . . ?
O18 Mo5 O1 76.27(8) . . ?
O16 Mo5 O1 77.13(8) . . ?
O12 Mo5 O1 75.99(7) . . ?
O6 Mo6 O13 104.89(11) . . ?
O6 Mo6 O18 105.24(11) . . ?
O13 Mo6 O18 87.34(10) . . ?
O6 Mo6 O17 102.55(11) . . ?
O13 Mo6 O17 152.54(9) . . ?
O18 Mo6 O17 86.48(9) . . ?
O6 Mo6 O15 102.89(10) . . ?
O13 Mo6 O15 87.48(9) . . ?
O18 Mo6 O15 151.79(8) . . ?
O17 Mo6 O15 85.46(9) . . ?
O6 Mo6 O1 178.42(9) . . ?
O13 Mo6 O1 76.21(8) . . ?
O18 Mo6 O1 75.88(8) . . ?
O17 Mo6 O1 76.34(7) . . ?
O15 Mo6 O1 75.96(7) . . ?
N3 Mo7 O30 102.83(15) . . ?
N3 Mo7 O27 99.86(14) . . ?
O30 Mo7 O27 89.92(11) . . ?
N3 Mo7 O29 103.01(14) . . ?
O30 Mo7 O29 88.76(10) . . ?
O27 Mo7 O29 156.80(10) . . ?
N3 Mo7 O28 100.46(14) . . ?
O30 Mo7 O28 156.68(10) . . ?
O27 Mo7 O28 87.14(10) . . ?
O29 Mo7 O28 84.99(10) . . ?
N3 Mo7 O21 177.90(12) . . ?
O30 Mo7 O21 78.85(10) . . ?
O27 Mo7 O21 78.82(9) . . ?
O29 Mo7 O21 78.20(8) . . ?
O28 Mo7 O21 77.88(8) . . ?
O22 Mo8 O33 105.21(15) . . ?
O22 Mo8 O27 101.78(14) . . ?
O33 Mo8 O27 153.01(11) . . ?
O22 Mo8 O32 103.95(14) . . ?
O33 Mo8 O32 86.75(14) . . ?
O27 Mo8 O32 87.31(12) . . ?
O22 Mo8 O31 102.97(14) . . ?
O33 Mo8 O31 86.37(12) . . ?
O27 Mo8 O31 87.12(10) . . ?
O32 Mo8 O31 153.07(10) . . ?
O22 Mo8 O21 178.64(13) . . ?
O33 Mo8 O21 76.15(10) . . ?
O27 Mo8 O21 76.86(8) . . ?
O32 Mo8 O21 76.14(9) . . ?
O31 Mo8 O21 76.94(8) . . ?
O23 Mo9 O28 102.81(13) . . ?
O23 Mo9 O34 103.14(12) . . ?
O28 Mo9 O34 88.33(11) . . ?
O23 Mo9 O31 103.46(12) . . ?
O28 Mo9 O31 89.31(10) . . ?
O34 Mo9 O31 153.16(10) . . ?
O23 Mo9 O35 104.92(14) . . ?
O28 Mo9 O35 152.27(11) . . ?
O34 Mo9 O35 84.91(10) . . ?
O31 Mo9 O35 84.84(10) . . ?
O23 Mo9 O21 179.81(12) . . ?
O28 Mo9 O21 77.16(8) . . ?
O34 Mo9 O21 76.68(9) . . ?
O31 Mo9 O21 76.73(9) . . ?
O35 Mo9 O21 75.12(10) . . ?
O24 Mo10 O29 104.02(12) . . ?
O24 Mo10 O36 103.48(12) . . ?
O29 Mo10 O36 89.19(11) . . ?
O24 Mo10 O34 104.80(12) . . ?
O29 Mo10 O34 87.51(11) . . ?
O36 Mo10 O34 151.48(9) . . ?
O24 Mo10 O37 102.60(12) . . ?
O29 Mo10 O37 153.38(10) . . ?
O36 Mo10 O37 84.34(11) . . ?
O34 Mo10 O37 86.03(11) . . ?
O24 Mo10 O21 178.54(10) . . ?
O29 Mo10 O21 77.43(9) . . ?
O36 Mo10 O21 76.27(9) . . ?
O34 Mo10 O21 75.37(8) . . ?
O37 Mo10 O21 75.95(8) . . ?
O25 Mo11 O38 104.45(16) . . ?
O25 Mo11 O32 106.41(16) . . ?
O38 Mo11 O32 87.54(13) . . ?
O25 Mo11 O30 102.91(16) . . ?
O38 Mo11 O30 152.58(11) . . ?
O32 Mo11 O30 86.47(12) . . ?
O25 Mo11 O36 101.01(16) . . ?
O38 Mo11 O36 86.82(11) . . ?
O32 Mo11 O36 152.55(11) . . ?
O30 Mo11 O36 86.29(11) . . ?
O25 Mo11 O21 176.99(16) . . ?
O38 Mo11 O21 76.93(9) . . ?
O32 Mo11 O21 76.23(9) . . ?
O30 Mo11 O21 75.66(9) . . ?
O36 Mo11 O21 76.32(8) . . ?
O26 Mo12 O35 104.64(14) . . ?
O26 Mo12 O37 103.82(14) . . ?
O35 Mo12 O37 89.22(10) . . ?
O26 Mo12 O33 104.06(14) . . ?
O35 Mo12 O33 87.12(12) . . ?
O37 Mo12 O33 151.90(11) . . ?
O26 Mo12 O38 103.26(13) . . ?
O35 Mo12 O38 152.05(10) . . ?
O37 Mo12 O38 85.85(11) . . ?
O33 Mo12 O38 84.46(13) . . ?
O26 Mo12 O21 178.32(13) . . ?
O35 Mo12 O21 76.50(9) . . ?
O37 Mo12 O21 77.37(9) . . ?
O33 Mo12 O21 74.68(9) . . ?
O38 Mo12 O21 75.58(9) . . ?
C1 N1 Mo1 173.6(2) . . ?
C13 N2 C10 106.5(2) . . ?
C13 N2 C14 110.9(2) . . ?
C10 N2 C14 111.7(2) . . ?
C13 N2 C9 111.9(2) . . ?
C10 N2 C9 108.6(2) . . ?
C14 N2 C9 107.3(2) . . ?
C21 N3 Mo7 173.0(3) . . ?
C33 N4 C30 109.2(2) . . ?
C33 N4 C29 111.8(2) . . ?
C30 N4 C29 106.2(2) . . ?
C33 N4 C34 112.1(2) . . ?
C30 N4 C34 111.7(2) . . ?
C29 N4 C34 105.6(2) . . ?
Mo1 O1 Mo2 91.34(6) . . ?
Mo1 O1 Mo5 90.66(6) . . ?
Mo2 O1 Mo5 90.36(6) . . ?
Mo1 O1 Mo3 90.88(6) . . ?
Mo2 O1 Mo3 90.29(6) . . ?
Mo5 O1 Mo3 178.32(8) . . ?
Mo1 O1 Mo4 90.06(7) . . ?
Mo2 O1 Mo4 178.59(8) . . ?
Mo5 O1 Mo4 89.83(6) . . ?
Mo3 O1 Mo4 89.48(6) . . ?
Mo1 O1 Mo6 179.16(8) . . ?
Mo2 O1 Mo6 89.49(6) . . ?
Mo5 O1 Mo6 89.24(6) . . ?
Mo3 O1 Mo6 89.21(6) . . ?
Mo4 O1 Mo6 89.11(6) . . ?
Mo2 O7 Mo1 114.92(9) . . ?
Mo3 O8 Mo1 114.57(10) . . ?
Mo1 O9 Mo4 114.39(10) . . ?
Mo5 O10 Mo1 114.56(10) . . ?
Mo3 O11 Mo2 116.83(10) . . ?
Mo2 O12 Mo5 116.28(10) . . ?
Mo6 O13 Mo2 117.70(10) . . ?
Mo3 O14 Mo4 117.43(9) . . ?
Mo3 O15 Mo6 117.69(10) . . ?
Mo4 O16 Mo5 115.99(10) . . ?
Mo4 O17 Mo6 117.48(10) . . ?
Mo6 O18 Mo5 118.60(11) . . ?
C12 O19 C11 108.7(2) . . ?
C32 O20 C31 109.7(3) . . ?
Mo7 O21 Mo8 90.91(7) . . ?
Mo7 O21 Mo9 91.15(6) . . ?
Mo8 O21 Mo9 90.58(6) . . ?
Mo7 O21 Mo10 90.47(6) . . ?
Mo8 O21 Mo10 178.56(9) . . ?
Mo9 O21 Mo10 89.81(7) . . ?
Mo7 O21 Mo12 179.33(9) . . ?
Mo8 O21 Mo12 89.54(6) . . ?
Mo9 O21 Mo12 89.35(8) . . ?
Mo10 O21 Mo12 89.08(7) . . ?
Mo7 O21 Mo11 90.41(8) . . ?
Mo8 O21 Mo11 89.61(7) . . ?
Mo9 O21 Mo11 178.43(9) . . ?
Mo10 O21 Mo11 89.97(6) . . ?
Mo12 O21 Mo11 89.09(6) . . ?
Mo8 O27 Mo7 113.33(12) . . ?
Mo9 O28 Mo7 113.80(10) . . ?
Mo10 O29 Mo7 113.82(11) . . ?
Mo11 O30 Mo7 115.07(13) . . ?
Mo8 O31 Mo9 115.74(11) . . ?
Mo11 O32 Mo8 117.94(13) . . ?
Mo8 O33 Mo12 119.62(14) . . ?
Mo9 O34 Mo10 118.09(11) . . ?
Mo12 O35 Mo9 119.03(14) . . ?
Mo11 O36 Mo10 117.44(11) . . ?
Mo12 O37 Mo10 117.53(12) . . ?
Mo11 O38 Mo12 118.39(11) . . ?
N1 C1 C6 119.0(3) . . ?
N1 C1 C2 121.3(3) . . ?
C6 C1 C2 119.6(2) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C8 122.7(3) . . ?
C1 C2 C8 118.8(3) . . ?
C2 C3 C4 122.9(3) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 116.1(2) . . ?
C5 C4 C9 122.7(3) . . ?
C3 C4 C9 121.1(2) . . ?
C6 C5 C4 122.6(3) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 C7 120.4(3) . . ?
C1 C6 C7 119.4(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 N2 114.0(2) . . ?
C4 C9 H9A 108.8 . . ?
N2 C9 H9A 108.8 . . ?
C4 C9 H9B 108.8 . . ?
N2 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N2 C10 C11 113.6(2) . . ?
N2 C10 H1AA 108.9 . . ?
C11 C10 H1AA 108.9 . . ?
N2 C10 H1AB 108.9 . . ?
C11 C10 H1AB 108.9 . . ?
H1AA C10 H1AB 107.7 . . ?
O19 C11 C10 106.2(2) . . ?
O19 C11 H11A 110.5 . . ?
C10 C11 H11A 110.5 . . ?
O19 C11 H11B 110.5 . . ?
C10 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
O19 C12 C13 110.7(3) . . ?
O19 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
O19 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N2 C13 C12 111.5(2) . . ?
N2 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
N2 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N2 C14 C15 115.5(2) . . ?
N2 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
N2 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C20 C15 C16 119.2(4) . . ?
C20 C15 C14 122.2(3) . . ?
C16 C15 C14 118.5(3) . . ?
C15 C16 C17 117.9(5) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 H16 121.1 . . ?
C16 C17 C18 119.2(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 123.5(4) . . ?
C18 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C15 C20 C19 120.5(4) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
N3 C21 C26 120.9(3) . . ?
N3 C21 C22 114.8(3) . . ?
C26 C21 C22 124.3(3) . . ?
C23 C22 C28 121.6(3) . . ?
C23 C22 C21 116.4(3) . . ?
C28 C22 C21 122.0(3) . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 118.3(3) . . ?
C25 C24 C29 122.0(3) . . ?
C23 C24 C29 119.6(2) . . ?
C24 C25 C26 124.1(3) . . ?
C24 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C21 C26 C25 115.5(3) . . ?
C21 C26 C27 122.2(3) . . ?
C25 C26 C27 122.3(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 N4 114.3(2) . . ?
C24 C29 H29A 108.7 . . ?
N4 C29 H29A 108.7 . . ?
C24 C29 H29B 108.7 . . ?
N4 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C31 C30 N4 112.5(3) . . ?
C31 C30 H30A 109.1 . . ?
N4 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
N4 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
O20 C31 C30 111.3(3) . . ?
O20 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
O20 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
O20 C32 C33 115.8(3) . . ?
O20 C32 H32A 108.3 . . ?
C33 C32 H32A 108.3 . . ?
O20 C32 H32B 108.3 . . ?
C33 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C32 C33 N4 113.8(3) . . ?
C32 C33 H33A 108.8 . . ?
N4 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
N4 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 N4 114.7(2) . . ?
C35 C34 H34A 108.6 . . ?
N4 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
N4 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C40 C35 C36 118.6(4) . . ?
C40 C35 C34 122.8(3) . . ?
C36 C35 C34 118.6(3) . . ?
C37 C36 C35 122.3(4) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 C36 115.3(4) . . ?
C38 C37 H37 122.3 . . ?
C36 C37 H37 122.3 . . ?
C37 C38 C39 127.8(4) . . ?
C37 C38 H38 116.1 . . ?
C39 C38 H38 116.1 . . ?
C38 C39 C40 114.0(5) . . ?
C38 C39 H39 123.0 . . ?
C40 C39 H39 123.0 . . ?
C35 C40 C39 121.6(4) . . ?
C35 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
N5 C111 C112 114.3(4) . . ?
N5 C111 H11C 108.7 . . ?
C112 C111 H11C 108.7 . . ?
N5 C111 H11D 108.7 . . ?
C112 C111 H11D 108.7 . . ?
H11C C111 H11D 107.6 . . ?
C111 C112 C113 112.4(6) . . ?
C111 C112 H11E 109.1 . . ?
C113 C112 H11E 109.1 . . ?
C111 C112 H11F 109.1 . . ?
C113 C112 H11F 109.1 . . ?
H11E C112 H11F 107.9 . . ?
C114 C113 C112 106.1(8) . . ?
C114 C113 H11G 110.5 . . ?
C112 C113 H11G 110.5 . . ?
C114 C113 H11H 110.5 . . ?
C112 C113 H11H 110.5 . . ?
H11G C113 H11H 108.7 . . ?
C113 C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11I C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C122 C121 N5 114.0(5) . . ?
C122 C121 H12C 108.7 . . ?
N5 C121 H12C 108.7 . . ?
C122 C121 H12D 108.7 . . ?
N5 C121 H12D 108.7 . . ?
H12C C121 H12D 107.6 . . ?
C121 C122 C123 104.9(4) . . ?
C121 C122 H12E 110.8 . . ?
C123 C122 H12E 110.8 . . ?
C121 C122 H12F 110.8 . . ?
C123 C122 H12F 110.8 . . ?
H12E C122 H12F 108.9 . . ?
C124 C123 C122 100.8(5) . . ?
C124 C123 H12G 111.6 . . ?
C122 C123 H12G 111.6 . . ?
C124 C123 H12H 111.6 . . ?
C122 C123 H12H 111.6 . . ?
H12G C123 H12H 109.4 . . ?
C123 C124 H12I 109.5 . . ?
C123 C124 H12J 109.5 . . ?
H12I C124 H12J 109.5 . . ?
C123 C124 H12K 109.5 . . ?
H12I C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C132 C131 N5 111.7(4) . . ?
C132 C131 H13C 109.3 . . ?
N5 C131 H13C 109.3 . . ?
C132 C131 H13D 109.3 . . ?
N5 C131 H13D 109.3 . . ?
H13C C131 H13D 107.9 . . ?
C131 C132 C133 104.0(7) . . ?
C131 C132 H13E 111.0 . . ?
C133 C132 H13E 111.0 . . ?
C131 C132 H13F 111.0 . . ?
C133 C132 H13F 111.0 . . ?
H13E C132 H13F 109.0 . . ?
C134 C133 C132 103.3(5) . . ?
C134 C133 H13G 111.1 . . ?
C132 C133 H13G 111.1 . . ?
C134 C133 H13H 111.1 . . ?
C132 C133 H13H 111.1 . . ?
H13G C133 H13H 109.1 . . ?
C133 C134 H13I 109.5 . . ?
C133 C134 H13J 109.5 . . ?
H13I C134 H13J 109.5 . . ?
C133 C134 H13K 109.5 . . ?
H13I C134 H13K 109.5 . . ?
H13J C134 H13K 109.5 . . ?
N5 C141 C142 117.2(6) . . ?
N5 C141 H14C 108.0 . . ?
C142 C141 H14C 108.0 . . ?
N5 C141 H14D 108.0 . . ?
C142 C141 H14D 108.0 . . ?
H14C C141 H14D 107.2 . . ?
C141 C142 C143 110.2(7) . . ?
C141 C142 H14E 109.6 . . ?
C143 C142 H14E 109.6 . . ?
C141 C142 H14F 109.6 . . ?
C143 C142 H14F 109.6 . . ?
H14E C142 H14F 108.1 . . ?
C144 C143 C142 100.3(7) . . ?
C144 C143 H14G 111.7 . . ?
C142 C143 H14G 111.7 . . ?
C144 C143 H14H 111.7 . . ?
C142 C143 H14H 111.7 . . ?
H14G C143 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
C143 C144 H14J 109.5 . . ?
H14I C144 H14J 109.5 . . ?
C143 C144 H14K 109.5 . . ?
H14I C144 H14K 109.5 . . ?
H14J C144 H14K 109.5 . . ?
N6 C211 C212 117.1(4) . . ?
N6 C211 H21A 108.0 . . ?
C212 C211 H21A 108.0 . . ?
N6 C211 H21B 108.0 . . ?
C212 C211 H21B 108.0 . . ?
H21A C211 H21B 107.3 . . ?
C211 C212 C213 109.6(4) . . ?
C211 C212 H21C 109.8 . . ?
C213 C212 H21C 109.8 . . ?
C211 C212 H21D 109.8 . . ?
C213 C212 H21D 109.8 . . ?
H21C C212 H21D 108.2 . . ?
C214 C213 C212 103.7(5) . . ?
C214 C213 H21E 111.0 . . ?
C212 C213 H21E 111.0 . . ?
C214 C213 H21F 111.0 . . ?
C212 C213 H21F 111.0 . . ?
H21E C213 H21F 109.0 . . ?
C213 C214 H21G 109.5 . . ?
C213 C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C222 C221 N6 121.2(5) . . ?
C222 C221 H22A 107.0 . . ?
N6 C221 H22A 107.0 . . ?
C222 C221 H22B 107.0 . . ?
N6 C221 H22B 107.0 . . ?
H22A C221 H22B 106.8 . . ?
C221 C222 C223 113.5(6) . . ?
C221 C222 H22C 108.9 . . ?
C223 C222 H22C 108.9 . . ?
C221 C222 H22D 108.9 . . ?
C223 C222 H22D 108.9 . . ?
H22C C222 H22D 107.7 . . ?
C224 C223 C222 108.0(7) . . ?
C224 C223 H22E 110.1 . . ?
C222 C223 H22E 110.1 . . ?
C224 C223 H22F 110.1 . . ?
C222 C223 H22F 110.1 . . ?
H22E C223 H22F 108.4 . . ?
C223 C224 H22G 109.5 . . ?
C223 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C223 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
N6 C231 C232 116.8(4) . . ?
N6 C231 H23A 108.1 . . ?
C232 C231 H23A 108.1 . . ?
N6 C231 H23B 108.1 . . ?
C232 C231 H23B 108.1 . . ?
H23A C231 H23B 107.3 . . ?
C231 C232 C233 112.0(5) . . ?
C231 C232 H23C 109.2 . . ?
C233 C232 H23C 109.2 . . ?
C231 C232 H23D 109.2 . . ?
C233 C232 H23D 109.2 . . ?
H23C C232 H23D 107.9 . . ?
C234 C233 C232 104.9(5) . . ?
C234 C233 H23E 110.8 . . ?
C232 C233 H23E 110.8 . . ?
C234 C233 H23F 110.8 . . ?
C232 C233 H23F 110.8 . . ?
H23E C233 H23F 108.8 . . ?
C233 C234 H23G 109.5 . . ?
C233 C234 H23H 109.5 . . ?
H23G C234 H23H 109.5 . . ?
C233 C234 H23I 109.5 . . ?
H23G C234 H23I 109.5 . . ?
H23H C234 H23I 109.5 . . ?
C242 C241 N6 116.7(5) . . ?
C242 C241 H24A 108.1 . . ?
N6 C241 H24A 108.1 . . ?
C242 C241 H24B 108.1 . . ?
N6 C241 H24B 108.1 . . ?
H24A C241 H24B 107.3 . . ?
C241 C242 C243 112.4(6) . . ?
C241 C242 H24C 109.1 . . ?
C243 C242 H24C 109.1 . . ?
C241 C242 H24D 109.1 . . ?
C243 C242 H24D 109.1 . . ?
H24C C242 H24D 107.8 . . ?
C244 C243 C242 103.6(8) . . ?
C244 C243 H24E 111.0 . . ?
C242 C243 H24E 111.0 . . ?
C244 C243 H24F 111.0 . . ?
C242 C243 H24F 111.0 . . ?
H24E C243 H24F 109.0 . . ?
C243 C244 H24G 109.5 . . ?
C243 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C243 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
C121 N5 C111 109.8(4) . . ?
C121 N5 C141 110.6(5) . . ?
C111 N5 C141 110.3(5) . . ?
C121 N5 C131 109.5(4) . . ?
C111 N5 C131 108.7(4) . . ?
C141 N5 C131 107.8(4) . . ?
C211 N6 C221 114.0(4) . . ?
C211 N6 C231 110.5(5) . . ?
C221 N6 C231 107.7(4) . . ?
C211 N6 C241 107.8(4) . . ?
C221 N6 C241 105.7(5) . . ?
C231 N6 C241 110.9(5) . . ?
O39 C41 N7 130.6(7) . . ?
O39 C41 H41 114.7 . . ?
N7 C41 H41 114.7 . . ?
C41 N7 C43 119.6(6) . . ?
C41 N7 C42 122.1(6) . . ?
C43 N7 C42 118.1(6) . . ?
N7 C42 H42A 109.5 . . ?
N7 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N7 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N7 C43 H43A 109.5 . . ?
N7 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N7 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O40 C44 N8 137.4(9) . . ?
O40 C44 H44 111.3 . . ?
N8 C44 H44 111.3 . . ?
C44 N8 C45 127.4(8) . . ?
C44 N8 C46 114.7(7) . . ?
C45 N8 C46 117.4(7) . . ?
N8 C45 H45A 109.5 . . ?
N8 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N8 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N8 C46 H46A 109.5 . . ?
N8 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N8 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O41 C47 N9 132.3(8) . . ?
O41 C47 H47 113.8 . . ?
N9 C47 H47 113.8 . . ?
C47 N9 C49 117.7(6) . . ?
C47 N9 C48 112.2(6) . . ?
C49 N9 C48 121.8(7) . . ?
N9 C48 H48A 109.5 . . ?
N9 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N9 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N9 C49 H49A 109.5 . . ?
N9 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N9 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O42 H42 109.5 . . ?
O42 C50 C51 103.1(9) . . ?
O42 C50 H50A 111.1 . . ?
C51 C50 H50A 111.1 . . ?
O42 C50 H50B 111.1 . . ?
C51 C50 H50B 111.1 . . ?
H50A C50 H50B 109.1 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        29.09
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.170
_refine_diff_density_min         -2.853
_refine_diff_density_rms         0.171
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1031038'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H59 Mo6 N3 O19'
_chemical_formula_weight         1365.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.309(2)
_cell_length_b                   11.723(2)
_cell_length_c                   18.475(4)
_cell_angle_alpha                78.78(3)
_cell_angle_beta                 88.20(3)
_cell_angle_gamma                66.84(3)
_cell_volume                     2206.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    6409
_cell_measurement_theta_min      2.4172
_cell_measurement_theta_max      29.1259

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_type   multi-scan'
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       'Saturn724+ (4x4 bin mode)'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            19987
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8546
_reflns_number_gt                6371
_reflns_threshold_expression     >2sigma(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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0350P)²+0.0000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8546
_refine_ls_number_parameters     714
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.006
_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 1.33351(3) 0.66023(3) 0.79314(2) 0.01807(10) Uani 1 1 d . . .
Mo2 Mo 1.17806(4) 0.47813(4) 0.84176(2) 0.02043(10) Uani 1 1 d . . .
Mo3 Mo 1.38442(4) 0.58580(4) 0.63266(2) 0.02124(10) Uani 1 1 d . . .
Mo4 Mo 1.47275(3) 0.36413(4) 0.78479(2) 0.02028(10) Uani 1 1 d . . .
Mo5 Mo 1.08823(4) 0.69915(4) 0.68954(2) 0.02355(10) Uani 1 1 d . . .
Mo6 Mo 1.22925(4) 0.39950(4) 0.67807(2) 0.02459(11) Uani 1 1 d . . .
N1 N 1.3637(3) 0.7623(3) 0.83964(19) 0.0211(8) Uani 1 1 d . . .
O1 O 1.2816(2) 0.5334(3) 0.73836(15) 0.0138(6) Uani 1 1 d . . .
O2 O 1.1063(3) 0.4357(3) 0.91784(17) 0.0308(8) Uani 1 1 d . . .
O3 O 1.4565(3) 0.6230(3) 0.55589(17) 0.0316(8) Uani 1 1 d . . .
O4 O 1.6141(3) 0.2445(3) 0.81649(17) 0.0274(7) Uani 1 1 d . . .
O5 O 0.9469(3) 0.8168(3) 0.65702(18) 0.0358(9) Uani 1 1 d . . .
O6 O 1.1916(3) 0.3013(3) 0.63663(18) 0.0356(9) Uani 1 1 d . . .
O7 O 1.5185(3) 0.4428(3) 0.68992(16) 0.0216(7) Uani 1 1 d . . .
O8 O 1.2050(3) 0.7080(3) 0.61347(16) 0.0265(7) Uani 1 1 d . . .
O9 O 1.3570(3) 0.3512(3) 0.86022(16) 0.0215(7) Uani 1 1 d . . .
O10 O 1.2400(3) 0.5924(3) 0.86904(16) 0.0231(7) Uani 1 1 d . . .
O11 O 1.4803(3) 0.5039(3) 0.82142(15) 0.0196(7) Uani 1 1 d . . .
O12 O 1.0426(3) 0.6193(3) 0.78432(17) 0.0252(7) Uani 1 1 d . . .
O13 O 1.4022(3) 0.6866(3) 0.69711(16) 0.0221(7) Uani 1 1 d . . .
O14 O 1.3205(3) 0.4680(3) 0.60608(16) 0.0273(7) Uani 1 1 d . . .
O15 O 1.1625(3) 0.3774(3) 0.77492(17) 0.0275(8) Uani 1 1 d . . .
O16 O 1.1625(3) 0.7741(3) 0.74551(17) 0.0251(7) Uani 1 1 d . . .
O17 O 1.3952(3) 0.2918(3) 0.72749(17) 0.0247(7) Uani 1 1 d . . .
O18 O 1.0841(3) 0.5551(3) 0.65385(17) 0.0297(8) Uani 1 1 d . . .
O19 O 0.9698(4) 1.0681(4) 1.0946(3) 0.0589(12) Uani 1 1 d . . .
N2 N 1.1854(4) 1.1416(4) 1.0621(2) 0.0287(9) Uani 1 1 d . B .
C1 C 1.3628(4) 0.8464(4) 0.8834(2) 0.0214(10) Uani 1 1 d . . .
C2 C 1.3214(4) 0.9753(4) 0.8520(3) 0.0243(10) Uani 1 1 d . . .
C3 C 1.3080(4) 1.0585(4) 0.8985(2) 0.0233(10) Uani 1 1 d . . .
H3 H 1.2780 1.1466 0.8784 0.028 Uiso 1 1 calc R . .
C4 C 1.3375(4) 1.0157(4) 0.9738(3) 0.0254(11) Uani 1 1 d . . .
C5 C 1.3883(4) 0.8864(4) 1.0029(3) 0.0267(11) Uani 1 1 d . . .
H5 H 1.4147 0.8574 1.0538 0.032 Uiso 1 1 calc R . .
C6 C 1.4012(4) 0.7988(4) 0.9589(2) 0.0229(10) Uani 1 1 d . . .
C7 C 1.2869(6) 1.0201(5) 0.7707(3) 0.0440(14) Uani 1 1 d . . .
H7A H 1.2168 0.9971 0.7581 0.066 Uiso 1 1 calc R . .
H7B H 1.3623 0.9802 0.7430 0.066 Uiso 1 1 calc R . .
H7C H 1.2592 1.1123 0.7580 0.066 Uiso 1 1 calc R . .
C8 C 1.4509(5) 0.6599(4) 0.9895(3) 0.0352(12) Uani 1 1 d . . .
H8A H 1.3799 0.6315 0.9910 0.053 Uiso 1 1 calc R . .
H8B H 1.4883 0.6424 1.0396 0.053 Uiso 1 1 calc R . .
H8C H 1.5170 0.6147 0.9580 0.053 Uiso 1 1 calc R . .
C9 C 1.3135(4) 1.1096(5) 1.0228(3) 0.0320(12) Uani 1 1 d . . .
H9A H 1.3147 1.1888 0.9927 0.038 Uiso 1 1 calc R . .
H9B H 1.3851 1.0761 1.0608 0.038 Uiso 1 1 calc R . .
C10 C 1.0760(4) 1.1735(4) 1.0072(3) 0.0268(11) Uani 1 1 d . . .
H10A H 1.0996 1.1074 0.9770 0.032 Uiso 1 1 calc R . .
H10B H 1.0623 1.2550 0.9736 0.032 Uiso 1 1 calc R . .
C11 C 0.9510(5) 1.1837(5) 1.0443(3) 0.0444(14) Uani 1 1 d . . .
H11A H 0.9229 1.2544 1.0713 0.053 Uiso 1 1 calc R . .
H11B H 0.8828 1.2016 1.0063 0.053 Uiso 1 1 calc R . .
C12 C 1.0609(7) 1.0484(6) 1.1511(3) 0.062(2) Uani 1 1 d . . .
H12A H 1.0682 0.9732 1.1889 0.074 Uiso 1 1 calc R . .
H12B H 1.0320 1.1227 1.1751 0.074 Uiso 1 1 calc R . .
C13 C 1.1908(5) 1.0287(5) 1.1191(3) 0.0448(15) Uani 1 1 d . . .
H13A H 1.2544 1.0129 1.1594 0.054 Uiso 1 1 calc RD . .
H13B H 1.2202 0.9531 1.0962 0.054 Uiso 1 1 calc R . .
C14 C 1.1655(5) 1.2564(5) 1.0967(3) 0.0406(14) Uani 1 1 d D . .
H14A H 1.0941 1.2682 1.1308 0.049 Uiso 1 1 calc RD A 1
H14B H 1.1398 1.3331 1.0572 0.049 Uiso 1 1 calc R A 1
C15 C 1.2867(7) 1.2428(7) 1.1397(4) 0.035(2) Uani 0.771(14) 1 d PD B 1
H15 H 1.3567 1.2517 1.1129 0.043 Uiso 0.771(14) 1 calc PR B 1
C16 C 1.2955(8) 1.2194(8) 1.2119(4) 0.049(3) Uani 0.771(14) 1 d PD B 1
H16A H 1.2262 1.2103 1.2393 0.058 Uiso 0.771(14) 1 calc PR B 1
H16B H 1.3713 1.2115 1.2370 0.058 Uiso 0.771(14) 1 calc PR B 1
C15B C 1.242(2) 1.2019(12) 1.1782(8) 0.051(8) Uani 0.229(14) 1 d PDU B 2
H15B H 1.2193 1.1542 1.2199 0.061 Uiso 0.229(14) 1 calc PRD B 2
C16B C 1.338(3) 1.235(3) 1.176(2) 0.065(10) Uani 0.229(14) 1 d PDU B 2
H16C H 1.3534 1.2833 1.1312 0.078 Uiso 0.229(14) 1 calc PR B 2
H16D H 1.3944 1.2122 1.2181 0.078 Uiso 0.229(14) 1 calc PR B 2
N3 N 0.8594(3) 0.2746(4) 0.6262(2) 0.0208(8) Uani 1 1 d . . .
C111 C 0.7401(8) 0.2687(8) 0.5896(5) 0.021(2) Uani 0.50 1 d P C 1
H11C H 0.6649 0.3486 0.5908 0.025 Uiso 0.50 1 calc PR C 1
H11D H 0.7566 0.2640 0.5371 0.025 Uiso 0.50 1 calc PR C 1
C112 C 0.7062(16) 0.1617(14) 0.6244(9) 0.028(4) Uani 0.50 1 d P C 1
H11E H 0.6939 0.1632 0.6775 0.033 Uiso 0.50 1 calc PR C 1
H11F H 0.7789 0.0814 0.6205 0.033 Uiso 0.50 1 calc PR C 1
C113 C 0.5868(10) 0.1642(11) 0.5901(6) 0.036(3) Uani 0.50 1 d P C 1
H11G H 0.6006 0.1588 0.5375 0.043 Uiso 0.50 1 calc PR C 1
H11H H 0.5151 0.2462 0.5919 0.043 Uiso 0.50 1 calc PR C 1
C114 C 0.5472(16) 0.0571(14) 0.6277(9) 0.052(4) Uani 0.50 1 d P C 1
H11I H 0.6210 -0.0241 0.6317 0.078 Uiso 0.50 1 calc PR C 1
H11J H 0.4767 0.0569 0.5983 0.078 Uiso 0.50 1 calc PR C 1
H11K H 0.5186 0.0700 0.6772 0.078 Uiso 0.50 1 calc PR C 1
C121 C 0.8710(9) 0.3947(8) 0.5826(5) 0.021(2) Uani 0.50 1 d P C 1
H12C H 0.9580 0.3902 0.5934 0.025 Uiso 0.50 1 calc PR C 1
H12D H 0.8638 0.3953 0.5293 0.025 Uiso 0.50 1 calc PR C 1
C122 C 0.7734(9) 0.5182(9) 0.5977(6) 0.031(2) Uani 0.50 1 d PU C 1
H12E H 0.7817 0.5196 0.6507 0.037 Uiso 0.50 1 calc PR C 1
H12F H 0.6859 0.5230 0.5877 0.037 Uiso 0.50 1 calc PR C 1
C123 C 0.788(2) 0.634(2) 0.5515(17) 0.024(4) Uani 0.50 1 d PU C 1
H12G H 0.8777 0.6268 0.5578 0.029 Uiso 0.50 1 calc PR C 1
H12H H 0.7708 0.6388 0.4985 0.029 Uiso 0.50 1 calc PR C 1
C124 C 0.6951(12) 0.7536(10) 0.5751(7) 0.042(3) Uani 0.50 1 d PU C 1
H12I H 0.6084 0.7534 0.5767 0.063 Uiso 0.50 1 calc PR C 1
H12J H 0.6940 0.8280 0.5396 0.063 Uiso 0.50 1 calc PR C 1
H12K H 0.7227 0.7564 0.6243 0.063 Uiso 0.50 1 calc PR C 1
C131 C 0.8375(9) 0.2786(9) 0.7034(5) 0.023(2) Uani 0.50 1 d P C 1
H13C H 0.8297 0.1991 0.7279 0.027 Uiso 0.50 1 calc PR C 1
H13D H 0.7541 0.3492 0.7068 0.027 Uiso 0.50 1 calc PR C 1
C132 C 0.9389(9) 0.2950(10) 0.7448(6) 0.030(2) Uani 0.50 1 d PU C 1
H13E H 0.9506 0.3713 0.7180 0.035 Uiso 0.50 1 calc PR C 1
H13F H 1.0210 0.2216 0.7436 0.035 Uiso 0.50 1 calc PR C 1
C133 C 0.916(2) 0.308(3) 0.8252(18) 0.021(4) Uani 0.50 1 d PU C 1
H13G H 0.8895 0.2399 0.8508 0.025 Uiso 0.50 1 calc PR C 1
H13H H 0.9978 0.2959 0.8496 0.025 Uiso 0.50 1 calc PR C 1
C134 C 0.8142(16) 0.4346(16) 0.8330(8) 0.053(4) Uani 0.50 1 d PU C 1
H13I H 0.8424 0.5020 0.8104 0.079 Uiso 0.50 1 calc PR C 1
H13J H 0.8010 0.4365 0.8855 0.079 Uiso 0.50 1 calc PR C 1
H13K H 0.7333 0.4476 0.8082 0.079 Uiso 0.50 1 calc PR C 1
C141 C 0.9805(9) 0.1623(10) 0.6141(6) 0.024(2) Uani 0.50 1 d P C 1
H14C H 1.0521 0.1599 0.6447 0.028 Uiso 0.50 1 calc PR C 1
H14D H 0.9662 0.0841 0.6336 0.028 Uiso 0.50 1 calc PR C 1
C142 C 1.0244(9) 0.1574(9) 0.5366(5) 0.030(2) Uani 0.50 1 d PU C 1
H14E H 1.0590 0.2231 0.5195 0.037 Uiso 0.50 1 calc PR C 1
H14F H 0.9510 0.1735 0.5027 0.037 Uiso 0.50 1 calc PR C 1
C143 C 1.132(2) 0.0228(16) 0.5366(12) 0.019(2) Uani 0.50 1 d PU C 1
H14G H 1.0922 -0.0401 0.5489 0.023 Uiso 0.50 1 calc PR C 1
H14H H 1.1621 0.0205 0.4859 0.023 Uiso 0.50 1 calc PR C 1
C144 C 1.2409(14) -0.0158(13) 0.5862(8) 0.034(3) Uani 0.50 1 d PU C 1
H14I H 1.2614 0.0573 0.5882 0.051 Uiso 0.50 1 calc PR C 1
H14J H 1.3147 -0.0808 0.5687 0.051 Uiso 0.50 1 calc PR C 1
H14K H 1.2214 -0.0505 0.6356 0.051 Uiso 0.50 1 calc PR C 1
C211 C 0.7780(8) 0.1995(9) 0.6552(4) 0.020(2) Uani 0.50 1 d P C 2
H21A H 0.8367 0.1111 0.6757 0.024 Uiso 0.50 1 calc PR C 2
H21B H 0.7286 0.2352 0.6964 0.024 Uiso 0.50 1 calc PR C 2
C212 C 0.6836(16) 0.1974(15) 0.5987(9) 0.026(4) Uani 0.50 1 d P C 2
H21C H 0.6107 0.2810 0.5867 0.031 Uiso 0.50 1 calc PR C 2
H21D H 0.7272 0.1782 0.5526 0.031 Uiso 0.50 1 calc PR C 2
C213 C 0.6345(9) 0.0956(10) 0.6321(6) 0.028(2) Uani 0.50 1 d P C 2
H21E H 0.7062 0.0115 0.6368 0.033 Uiso 0.50 1 calc PR C 2
H21F H 0.6057 0.1072 0.6823 0.033 Uiso 0.50 1 calc PR C 2
C214 C 0.5258(13) 0.0988(14) 0.5870(7) 0.040(3) Uani 0.50 1 d P C 2
H21G H 0.4553 0.1827 0.5809 0.059 Uiso 0.50 1 calc PR C 2
H21H H 0.4952 0.0346 0.6120 0.059 Uiso 0.50 1 calc PR C 2
H21I H 0.5553 0.0813 0.5383 0.059 Uiso 0.50 1 calc PR C 2
C221 C 0.7765(8) 0.4080(8) 0.5903(4) 0.0181(19) Uani 0.50 1 d PU C 2
H22A H 0.7141 0.4475 0.6260 0.022 Uiso 0.50 1 calc PR C 2
H22B H 0.7269 0.4064 0.5476 0.022 Uiso 0.50 1 calc PR C 2
C222 C 0.8521(9) 0.4894(10) 0.5638(5) 0.026(2) Uani 0.50 1 d PU C 2
H22C H 0.8977 0.4655 0.5189 0.031 Uiso 0.50 1 calc PR C 2
H22D H 0.9166 0.4774 0.6026 0.031 Uiso 0.50 1 calc PR C 2
C223 C 0.756(2) 0.627(3) 0.5466(18) 0.039(6) Uani 0.50 1 d P C 2
H22E H 0.7962 0.6774 0.5138 0.047 Uiso 0.50 1 calc PR C 2
H22F H 0.6801 0.6316 0.5189 0.047 Uiso 0.50 1 calc PR C 2
C224 C 0.7095(13) 0.6876(12) 0.6126(7) 0.048(3) Uani 0.50 1 d P C 2
H22G H 0.6573 0.6473 0.6417 0.073 Uiso 0.50 1 calc PR C 2
H22H H 0.6573 0.7781 0.5959 0.073 Uiso 0.50 1 calc PR C 2
H22I H 0.7837 0.6769 0.6433 0.073 Uiso 0.50 1 calc PR C 2
C231 C 0.9294(9) 0.2726(10) 0.6981(5) 0.027(2) Uani 0.50 1 d P C 2
H23A H 0.9618 0.1854 0.7277 0.032 Uiso 0.50 1 calc PR C 2
H23B H 1.0052 0.2927 0.6839 0.032 Uiso 0.50 1 calc PR C 2
C232 C 0.8500(9) 0.3622(10) 0.7468(5) 0.026(2) Uani 0.50 1 d PU C 2
H23C H 0.8553 0.4452 0.7289 0.031 Uiso 0.50 1 calc PR C 2
H23D H 0.7589 0.3747 0.7401 0.031 Uiso 0.50 1 calc PR C 2
C233 C 0.886(2) 0.323(3) 0.8278(18) 0.029(4) Uani 0.50 1 d PU C 2
H23E H 0.8685 0.2468 0.8475 0.035 Uiso 0.50 1 calc PR C 2
H23F H 0.9798 0.2991 0.8345 0.035 Uiso 0.50 1 calc PR C 2
C234 C 0.8188(16) 0.4196(16) 0.8717(7) 0.041(3) Uani 0.50 1 d PU C 2
H23G H 0.8303 0.4978 0.8507 0.061 Uiso 0.50 1 calc PR C 2
H23H H 0.8543 0.3891 0.9228 0.061 Uiso 0.50 1 calc PR C 2
H23I H 0.7268 0.4364 0.8708 0.061 Uiso 0.50 1 calc PR C 2
C241 C 0.9606(10) 0.2081(11) 0.5765(6) 0.026(3) Uani 0.50 1 d P C 2
H24A H 0.9179 0.2246 0.5273 0.031 Uiso 0.50 1 calc PR C 2
H24B H 1.0232 0.2486 0.5702 0.031 Uiso 0.50 1 calc PR C 2
C242 C 1.0355(9) 0.0675(10) 0.5989(6) 0.037(3) Uani 0.50 1 d P C 2
H24C H 0.9781 0.0218 0.5990 0.045 Uiso 0.50 1 calc PR C 2
H24D H 1.0768 0.0459 0.6489 0.045 Uiso 0.50 1 calc PR C 2
C243 C 1.141(3) 0.031(3) 0.5391(17) 0.085(8) Uani 0.50 1 d PU C 2
H24E H 1.1544 -0.0533 0.5294 0.102 Uiso 0.50 1 calc PR C 2
H24F H 1.1108 0.0934 0.4923 0.102 Uiso 0.50 1 calc PR C 2
C244 C 1.2596(15) 0.0279(14) 0.5643(9) 0.050(4) Uani 0.50 1 d P C 2
H24G H 1.2447 0.1073 0.5802 0.075 Uiso 0.50 1 calc PR C 2
H24H H 1.3193 0.0178 0.5241 0.075 Uiso 0.50 1 calc PR C 2
H24I H 1.2969 -0.0432 0.6059 0.075 Uiso 0.50 1 calc PR C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N1 1.739(3) . ?
Mo1 O11 1.917(3) . ?
Mo1 O13 1.933(3) . ?
Mo1 O10 1.963(3) . ?
Mo1 O16 1.979(3) . ?
Mo1 O1 2.211(3) . ?
Mo2 O2 1.690(3) . ?
Mo2 O10 1.887(3) . ?
Mo2 O12 1.907(3) . ?
Mo2 O15 1.922(3) . ?
Mo2 O9 1.975(3) . ?
Mo2 O1 2.327(3) . ?
Mo3 O3 1.683(3) . ?
Mo3 O13 1.898(3) . ?
Mo3 O7 1.908(3) . ?
Mo3 O14 1.934(3) . ?
Mo3 O8 1.964(3) . ?
Mo3 O1 2.344(3) . ?
Mo4 O4 1.686(3) . ?
Mo4 O17 1.898(3) . ?
Mo4 O9 1.907(3) . ?
Mo4 O11 1.923(3) . ?
Mo4 O7 1.970(3) . ?
Mo4 O1 2.330(3) . ?
Mo5 O5 1.680(3) . ?
Mo5 O16 1.880(3) . ?
Mo5 O8 1.914(3) . ?
Mo5 O18 1.946(3) . ?
Mo5 O12 1.973(3) . ?
Mo5 O1 2.339(3) . ?
Mo6 O6 1.686(3) . ?
Mo6 O18 1.896(3) . ?
Mo6 O14 1.905(3) . ?
Mo6 O15 1.930(3) . ?
Mo6 O17 1.935(3) . ?
Mo6 O1 2.347(3) . ?
N1 C1 1.389(5) . ?
O19 C12 1.411(7) . ?
O19 C11 1.428(6) . ?
N2 C13 1.504(6) . ?
N2 C10 1.505(5) . ?
N2 C14 1.537(6) . ?
N2 C9 1.542(6) . ?
C1 C2 1.401(6) . ?
C1 C6 1.411(6) . ?
C2 C3 1.382(6) . ?
C2 C7 1.500(6) . ?
C3 C4 1.389(6) . ?
C4 C5 1.390(6) . ?
C4 C9 1.497(6) . ?
C5 C6 1.391(6) . ?
C6 C8 1.493(6) . ?
C10 C11 1.523(6) . ?
C12 C13 1.514(8) . ?
C14 C15 1.543(8) . ?
C14 C15B 1.642(9) . ?
C15 C16 1.308(9) . ?
C15B C16B 1.295(19) . ?
N3 C131 1.446(9) . ?
N3 C221 1.499(9) . ?
N3 C241 1.507(11) . ?
N3 C141 1.528(11) . ?
N3 C211 1.528(9) . ?
N3 C121 1.531(10) . ?
N3 C231 1.559(10) . ?
N3 C111 1.559(8) . ?
C111 C112 1.477(19) . ?
C112 C113 1.50(2) . ?
C113 C114 1.529(16) . ?
C121 C122 1.507(12) . ?
C122 C123 1.52(3) . ?
C123 C124 1.52(3) . ?
C131 C132 1.492(12) . ?
C132 C133 1.52(3) . ?
C133 C134 1.51(2) . ?
C141 C142 1.505(13) . ?
C142 C143 1.57(2) . ?
C143 C144 1.43(3) . ?
C211 C212 1.527(17) . ?
C212 C213 1.52(2) . ?
C213 C214 1.491(16) . ?
C221 C222 1.521(12) . ?
C222 C223 1.53(3) . ?
C223 C224 1.51(4) . ?
C231 C232 1.514(13) . ?
C232 C233 1.50(3) . ?
C233 C234 1.47(3) . ?
C241 C242 1.504(15) . ?
C242 C243 1.59(3) . ?
C243 C244 1.42(3) . ?

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
N1 Mo1 O11 103.45(14) . . ?
N1 Mo1 O13 104.51(15) . . ?
O11 Mo1 O13 89.64(13) . . ?
N1 Mo1 O10 98.95(14) . . ?
O11 Mo1 O10 87.69(13) . . ?
O13 Mo1 O10 156.35(12) . . ?
N1 Mo1 O16 99.92(15) . . ?
O11 Mo1 O16 156.51(12) . . ?
O13 Mo1 O16 86.75(13) . . ?
O10 Mo1 O16 86.40(13) . . ?
N1 Mo1 O1 175.71(13) . . ?
O11 Mo1 O1 78.85(11) . . ?
O13 Mo1 O1 79.01(11) . . ?
O10 Mo1 O1 77.42(11) . . ?
O16 Mo1 O1 77.68(11) . . ?
O2 Mo2 O10 103.67(14) . . ?
O2 Mo2 O12 104.12(15) . . ?
O10 Mo2 O12 88.44(13) . . ?
O2 Mo2 O15 103.81(14) . . ?
O10 Mo2 O15 152.34(12) . . ?
O12 Mo2 O15 87.93(13) . . ?
O2 Mo2 O9 102.16(15) . . ?
O10 Mo2 O9 86.39(12) . . ?
O12 Mo2 O9 153.70(12) . . ?
O15 Mo2 O9 84.83(13) . . ?
O2 Mo2 O1 178.65(13) . . ?
O10 Mo2 O1 76.01(11) . . ?
O12 Mo2 O1 77.20(11) . . ?
O15 Mo2 O1 76.44(11) . . ?
O9 Mo2 O1 76.52(11) . . ?
O3 Mo3 O13 104.49(14) . . ?
O3 Mo3 O7 103.70(14) . . ?
O13 Mo3 O7 88.82(13) . . ?
O3 Mo3 O14 102.47(14) . . ?
O13 Mo3 O14 152.93(12) . . ?
O7 Mo3 O14 87.19(13) . . ?
O3 Mo3 O8 103.29(14) . . ?
O13 Mo3 O8 86.87(13) . . ?
O7 Mo3 O8 152.89(12) . . ?
O14 Mo3 O8 84.62(13) . . ?
O3 Mo3 O1 179.04(12) . . ?
O13 Mo3 O1 76.33(11) . . ?
O7 Mo3 O1 76.77(11) . . ?
O14 Mo3 O1 76.70(11) . . ?
O8 Mo3 O1 76.20(11) . . ?
O4 Mo4 O17 103.75(14) . . ?
O4 Mo4 O9 104.21(14) . . ?
O17 Mo4 O9 88.48(13) . . ?
O4 Mo4 O11 103.27(14) . . ?
O17 Mo4 O11 152.80(12) . . ?
O9 Mo4 O11 87.89(12) . . ?
O4 Mo4 O7 102.05(14) . . ?
O17 Mo4 O7 86.02(12) . . ?
O9 Mo4 O7 153.73(12) . . ?
O11 Mo4 O7 85.41(12) . . ?
O4 Mo4 O1 177.88(12) . . ?
O17 Mo4 O1 77.09(11) . . ?
O9 Mo4 O1 77.71(11) . . ?
O11 Mo4 O1 75.80(11) . . ?
O7 Mo4 O1 76.02(11) . . ?
O5 Mo5 O16 103.58(15) . . ?
O5 Mo5 O8 104.68(15) . . ?
O16 Mo5 O8 89.63(13) . . ?
O5 Mo5 O18 103.59(15) . . ?
O16 Mo5 O18 152.67(13) . . ?
O8 Mo5 O18 86.38(13) . . ?
O5 Mo5 O12 102.37(15) . . ?
O16 Mo5 O12 86.77(13) . . ?
O8 Mo5 O12 152.81(12) . . ?
O18 Mo5 O12 84.59(13) . . ?
O5 Mo5 O1 178.07(13) . . ?
O16 Mo5 O1 76.40(11) . . ?
O8 Mo5 O1 77.25(11) . . ?
O18 Mo5 O1 76.35(11) . . ?
O12 Mo5 O1 75.70(11) . . ?
O6 Mo6 O18 103.52(15) . . ?
O6 Mo6 O14 103.98(14) . . ?
O18 Mo6 O14 88.40(14) . . ?
O6 Mo6 O15 103.02(14) . . ?
O18 Mo6 O15 87.40(14) . . ?
O14 Mo6 O15 152.91(12) . . ?
O6 Mo6 O17 103.40(15) . . ?
O18 Mo6 O17 153.02(12) . . ?
O14 Mo6 O17 86.75(13) . . ?
O15 Mo6 O17 84.97(13) . . ?
O6 Mo6 O1 178.71(14) . . ?
O18 Mo6 O1 77.05(11) . . ?
O14 Mo6 O1 77.17(11) . . ?
O15 Mo6 O1 75.81(10) . . ?
O17 Mo6 O1 76.00(11) . . ?
C1 N1 Mo1 167.7(3) . . ?
Mo1 O1 Mo2 91.43(10) . . ?
Mo1 O1 Mo4 90.72(9) . . ?
Mo2 O1 Mo4 89.91(10) . . ?
Mo1 O1 Mo5 91.13(10) . . ?
Mo2 O1 Mo5 90.23(9) . . ?
Mo4 O1 Mo5 178.14(13) . . ?
Mo1 O1 Mo3 90.01(9) . . ?
Mo2 O1 Mo3 178.56(13) . . ?
Mo4 O1 Mo3 90.11(10) . . ?
Mo5 O1 Mo3 89.70(10) . . ?
Mo1 O1 Mo6 178.74(13) . . ?
Mo2 O1 Mo6 89.82(9) . . ?
Mo4 O1 Mo6 89.13(10) . . ?
Mo5 O1 Mo6 89.02(9) . . ?
Mo3 O1 Mo6 88.74(9) . . ?
Mo3 O7 Mo4 117.09(14) . . ?
Mo5 O8 Mo3 116.81(15) . . ?
Mo4 O9 Mo2 115.84(14) . . ?
Mo2 O10 Mo1 115.14(14) . . ?
Mo1 O11 Mo4 114.64(13) . . ?
Mo2 O12 Mo5 116.86(14) . . ?
Mo3 O13 Mo1 114.55(14) . . ?
Mo6 O14 Mo3 117.39(15) . . ?
Mo2 O15 Mo6 117.82(14) . . ?
Mo5 O16 Mo1 114.75(15) . . ?
Mo4 O17 Mo6 117.77(15) . . ?
Mo6 O18 Mo5 117.51(14) . . ?
C12 O19 C11 108.9(4) . . ?
C13 N2 C10 107.8(4) . . ?
C13 N2 C14 112.0(4) . . ?
C10 N2 C14 110.0(4) . . ?
C13 N2 C9 109.8(4) . . ?
C10 N2 C9 110.1(3) . . ?
C14 N2 C9 107.1(4) . . ?
N1 C1 C2 119.3(4) . . ?
N1 C1 C6 118.5(4) . . ?
C2 C1 C6 122.1(4) . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 C7 122.0(4) . . ?
C1 C2 C7 119.9(4) . . ?
C2 C3 C4 121.3(4) . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 C9 119.5(4) . . ?
C5 C4 C9 120.9(4) . . ?
C4 C5 C6 121.3(4) . . ?
C5 C6 C1 117.3(4) . . ?
C5 C6 C8 122.2(4) . . ?
C1 C6 C8 120.5(4) . . ?
C4 C9 N2 114.8(4) . . ?
N2 C10 C11 112.4(4) . . ?
O19 C11 C10 110.0(4) . . ?
O19 C12 C13 110.0(5) . . ?
N2 C13 C12 111.7(4) . . ?
N2 C14 C15 113.2(4) . . ?
N2 C14 C15B 107.2(5) . . ?
C15 C14 C15B 37.0(9) . . ?
C16 C15 C14 121.7(8) . . ?
C16B C15B C14 108(3) . . ?
C131 N3 C221 101.1(5) . . ?
C131 N3 C241 141.2(6) . . ?
C221 N3 C241 112.6(6) . . ?
C131 N3 C141 113.2(6) . . ?
C221 N3 C141 141.3(6) . . ?
C241 N3 C141 29.4(4) . . ?
C131 N3 C211 70.6(5) . . ?
C221 N3 C211 111.3(5) . . ?
C241 N3 C211 111.7(6) . . ?
C141 N3 C211 97.1(6) . . ?
C131 N3 C121 112.7(6) . . ?
C221 N3 C121 39.6(4) . . ?
C241 N3 C121 84.5(6) . . ?
C141 N3 C121 107.3(6) . . ?
C211 N3 C121 150.5(5) . . ?
C131 N3 C231 39.3(5) . . ?
C221 N3 C231 110.4(5) . . ?
C241 N3 C231 107.9(6) . . ?
C141 N3 C231 87.4(6) . . ?
C211 N3 C231 102.6(5) . . ?
C121 N3 C231 95.0(5) . . ?
C131 N3 C111 108.9(5) . . ?
C221 N3 C111 73.8(5) . . ?
C241 N3 C111 98.7(5) . . ?
C141 N3 C111 109.3(6) . . ?
C211 N3 C111 49.7(4) . . ?
C121 N3 C111 105.1(5) . . ?
C231 N3 C111 148.0(6) . . ?
C112 C111 N3 115.3(8) . . ?
C111 C112 C113 113.3(10) . . ?
C112 C113 C114 113.9(12) . . ?
C122 C121 N3 116.0(8) . . ?
C121 C122 C123 113.4(13) . . ?
C124 C123 C122 110.1(19) . . ?
N3 C131 C132 115.4(8) . . ?
C131 C132 C133 117.3(14) . . ?
C134 C133 C132 113(2) . . ?
C142 C141 N3 118.3(9) . . ?
C141 C142 C143 108.3(11) . . ?
C144 C143 C142 116.1(14) . . ?
C212 C211 N3 115.7(8) . . ?
C213 C212 C211 108.0(10) . . ?
C214 C213 C212 112.8(11) . . ?
N3 C221 C222 113.6(7) . . ?
C221 C222 C223 107.4(11) . . ?
C224 C223 C222 116(2) . . ?
C232 C231 N3 116.3(7) . . ?
C233 C232 C231 116.9(12) . . ?
C234 C233 C232 115(2) . . ?
C242 C241 N3 118.9(9) . . ?
C241 C242 C243 105.8(13) . . ?
C244 C243 C242 111(2) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.123
