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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound1a
_audit_creation_date             2014-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C4 H12 Cr Mo6 N O24, 2(C4 H12 N O3), 6(H2 O)'
_chemical_formula_sum            'C12 H48 Cr Mo6 N3 O36'
_chemical_formula_weight         1438.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.9934(3)
_cell_length_b                   11.6341(4)
_cell_length_c                   22.8845(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.022(2)
_cell_angle_gamma                90.00
_cell_volume                     3952.77(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8830
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.9978
_cell_measurement_theta_min      29.2259
_exptl_absorpt_coefficient_mu    2.224
_exptl_absorpt_correction_T_max  0.8599
_exptl_absorpt_correction_T_min  0.7315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20213
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.06
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                6710
_reflns_number_total             7777
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7777
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0226P)²+5.7310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0661
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H4 of O4, H5 of O5, H6 of O6, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups, H29A of O29A, H29B of O29B, H28 of O28, H27 of O27, H26
  of O26, H25 of O25, H30A of O30A, H30B of O30B
2. Restrained distances
 H6-HW2B = HW1A-H29B
 -2.2 with sigma of 0.01
 OW1-HW1A = OW1-HW1B = OW2-HW2A = OW2-HW2B = OW3-HW3A = OW3-HW3B
 0.84 with sigma of 0.02
 OW4-HW4A = OW4-HW4B = OW5-HW5A = OW5-HW5B = OW6-HW6A = OW6-HW6B
 0.84 with sigma of 0.02
 OW1-HW1A = OW2-HW2B
 0.82 with sigma of 0.02
 N1-C4
 1.46 with sigma of 0.02
 HW1A-HW1B = HW2A-HW2B = HW3A-HW3B = HW4A-HW4B = HW5A-HW5B = HW6A-HW6B
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C11A) = Uanis(C11B)
Uanis(O29A) = Uanis(O29B)
Uanis(C12A) = Uanis(C12B)
Uanis(O30A) = Uanis(O30B)
4. Same fragment restrains
{C10, O28}
as
{C11B, O29B}
{C10, O28}
as
{C11A, O29A}
{C10, O28}
as
{C12A, O30A}
{C10, O28}
as
{C12B, O30B}
5. Others
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(O29A)=Sof(H29A)=Sof(C12B)=Sof(H12C)=
 Sof(H12D)=Sof(O30B)=Sof(H30B)=1-FVAR(1)
 Sof(C11B)=Sof(H11A)=Sof(H11B)=Sof(O29B)=Sof(H29B)=Sof(C12A)=Sof(H12A)=
 Sof(H12B)=Sof(O30A)=Sof(H30A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 O4(H4), O5(H5), O6(H6)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C10(H10A,H10B), C11B(H11A,H11B), C11A(H11C,H11D), C12A(H12A,H12B), C12B(H12C,
 H12D)
6.c Idealised Me refined as rotating group:
 N1(H1C,H1D,H1E), N2(H2C,H2D,H2E), N3(H3C,H3D,H3E)
6.d Idealised tetrahedral OH refined as rotating group:
 O25(H25), O26(H26), O27(H27), O28(H28), O29B(H29B), O29A(H29A), O30A(H30A),
 O30B(H30B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mo1 Mo 0.35593(2) 0.89646(3) 0.226763(16) 0.00709(8) Uani 1 d . . .
Mo2 Mo 0.34408(2) 0.83402(3) 0.082718(17) 0.01105(9) Uani 1 d . . .
Mo3 Mo 0.14379(2) 0.77046(3) 0.005095(16) 0.00912(9) Uani 1 d . . .
Mo4 Mo -0.03785(2) 0.76227(3) 0.070375(16) 0.00842(9) Uani 1 d . . .
Mo5 Mo -0.02327(2) 0.81166(3) 0.214728(16) 0.00825(9) Uani 1 d . . .
Mo6 Mo 0.17134(2) 0.89321(3) 0.291997(16) 0.00738(8) Uani 1 d . . .
Cr Cr 0.16030(4) 0.82216(5) 0.14910(3) 0.00592(14) Uani 1 d . . .
O1 O 0.20657(17) 0.9498(2) 0.20076(12) 0.0072(6) Uani 1 d . . .
O2 O 0.19547(18) 0.8996(2) 0.07955(12) 0.0083(6) Uani 1 d . . .
O3 O 0.03927(18) 0.8907(2) 0.13614(12) 0.0082(6) Uani 1 d . . .
O4 O 0.12299(18) 0.7573(2) 0.22137(12) 0.0078(6) Uani 1 d . . .
H4 H 0.1352 0.6898 0.2291 0.009 Uiso 1 calc . . R
O5 O 0.28451(18) 0.7619(2) 0.16269(12) 0.0089(6) Uani 1 d . . .
H5 H 0.2920 0.6936 0.1708 0.011 Uiso 1 calc . . R
O6 O 0.10934(18) 0.7041(2) 0.09241(12) 0.0090(6) Uani 1 d . . .
H6 H 0.1192 0.6380 0.1005 0.011 Uiso 1 calc . . DR
O7 O 0.36407(18) 0.9435(2) 0.14733(13) 0.0104(6) Uani 1 d . . .
O8 O 0.26398(19) 0.7232(2) 0.03965(13) 0.0122(6) Uani 1 d . . .
O9 O 0.03010(19) 0.8366(2) 0.01677(13) 0.0104(6) Uani 1 d . . .
O10 O -0.03967(18) 0.7037(2) 0.15006(13) 0.0102(6) Uani 1 d . . .
O11 O 0.04998(18) 0.9319(2) 0.25623(13) 0.0100(6) Uani 1 d . . .
O12 O 0.28464(18) 0.8287(2) 0.28161(13) 0.0087(6) Uani 1 d . . .
O13 O 0.45002(19) 0.8148(2) 0.24473(13) 0.0129(6) Uani 1 d . . .
O14 O 0.38083(19) 1.0260(2) 0.26129(13) 0.0119(6) Uani 1 d . . .
O15 O 0.4386(2) 0.7510(3) 0.09508(14) 0.0184(7) Uani 1 d . . .
O16 O 0.3608(2) 0.9265(3) 0.02784(14) 0.0195(7) Uani 1 d . . .
O17 O 0.1684(2) 0.8654(3) -0.04726(13) 0.0166(7) Uani 1 d . . .
O18 O 0.1100(2) 0.6470(2) -0.03172(13) 0.0151(7) Uani 1 d . . .
O19 O -0.07300(19) 0.6385(2) 0.03322(13) 0.0135(6) Uani 1 d . . .
O20 O -0.12894(19) 0.8510(2) 0.06371(13) 0.0120(6) Uani 1 d . . .
O21 O -0.03755(19) 0.7200(2) 0.27109(13) 0.0141(7) Uani 1 d . . .
O22 O -0.12024(19) 0.8897(2) 0.20018(13) 0.0143(7) Uani 1 d . . .
O23 O 0.14830(19) 0.8135(2) 0.35110(13) 0.0136(6) Uani 1 d . . .
O24 O 0.20144(19) 1.0266(2) 0.32014(13) 0.0131(6) Uani 1 d . . .
C1 C 0.1851(3) 1.0659(3) 0.18024(18) 0.0091(8) Uani 1 d . . .
H1A H 0.2421 1.1072 0.1773 0.011 Uiso 1 calc . . R
H1B H 0.1548 1.1062 0.2101 0.011 Uiso 1 calc . . R
C2 C 0.1725(3) 1.0209(3) 0.07142(19) 0.0106(9) Uani 1 d . . .
H2A H 0.1332 1.0302 0.0332 0.013 Uiso 1 calc . . R
H2B H 0.2285 1.0648 0.0692 0.013 Uiso 1 calc . . R
C3 C 0.0334(3) 1.0136(3) 0.12272(18) 0.0080(8) Uani 1 d . . .
H3A H 0.0030 1.0523 0.1530 0.010 Uiso 1 calc . . R
H3B H -0.0049 1.0241 0.0842 0.010 Uiso 1 calc . . R
C4 C 0.1245(3) 1.0733(3) 0.12018(18) 0.0100(9) Uani 1 d . . D
N1 N 0.1078(3) 1.1956(3) 0.1075(2) 0.0286(10) Uani 1 d . . D
H1C H 0.0701 1.2032 0.0730 0.034 Uiso 1 calc . . GR
H1D H 0.1608 1.2316 0.1045 0.034 Uiso 1 calc . . GR
H1E H 0.0820 1.2281 0.1373 0.034 Uiso 1 calc . . GR
C5 C 0.7076(3) 0.5176(4) 0.0303(2) 0.0137(9) Uani 1 d . . .
H5A H 0.7740 0.5252 0.0348 0.016 Uiso 1 calc . . R
H5B H 0.6927 0.4523 0.0549 0.016 Uiso 1 calc . . R
O25 O 0.6736(2) 0.4962(3) -0.02996(14) 0.0229(8) Uani 1 d . . .
H25 H 0.6878 0.4293 -0.0391 0.034 Uiso 1 calc . . GR
C6 C 0.6992(3) 0.6488(4) 0.11541(19) 0.0132(9) Uani 1 d . . .
H6A H 0.7655 0.6575 0.1213 0.016 Uiso 1 calc . . R
H6B H 0.6726 0.7209 0.1282 0.016 Uiso 1 calc . . R
O26 O 0.6746(2) 0.5553(2) 0.15039(14) 0.0181(7) Uani 1 d . . .
H26 H 0.6316 0.5754 0.1680 0.027 Uiso 1 calc . . GR
C7 C 0.6885(3) 0.7286(3) 0.0122(2) 0.0122(9) Uani 1 d . . .
H7A H 0.7540 0.7441 0.0192 0.015 Uiso 1 calc . . R
H7B H 0.6718 0.7086 -0.0300 0.015 Uiso 1 calc . . R
O27 O 0.6402(2) 0.8289(2) 0.02581(13) 0.0142(7) Uani 1 d . . .
H27 H 0.6205 0.8636 -0.0055 0.021 Uiso 1 calc . . GR
C8 C 0.6662(3) 0.6280(3) 0.05073(19) 0.0097(9) Uani 1 d . . .
N2 N 0.5662(2) 0.6149(3) 0.04278(16) 0.0108(8) Uani 1 d . . .
H2C H 0.5450 0.6096 0.0036 0.013 Uiso 1 calc . . GR
H2D H 0.5411 0.6772 0.0583 0.013 Uiso 1 calc . . GR
H2E H 0.5514 0.5502 0.0616 0.013 Uiso 1 calc . . GR
N3 N -0.2634(2) 0.9815(3) 0.11129(16) 0.0118(8) Uani 1 d A . .
H3C H -0.2984 0.9406 0.0830 0.014 Uiso 1 calc . . GR
H3D H -0.2297 0.9324 0.1363 0.014 Uiso 1 calc . . GR
H3E H -0.2263 1.0287 0.0940 0.014 Uiso 1 calc . . GR
C9 C -0.3227(3) 1.0530(4) 0.14567(19) 0.0133(9) Uani 1 d . . .
C10 C -0.2641(3) 1.0972(4) 0.2001(2) 0.0142(9) Uani 1 d A . .
H10A H -0.3000 1.1470 0.2230 0.017 Uiso 1 calc . . R
H10B H -0.2409 1.0318 0.2255 0.017 Uiso 1 calc . . R
O28 O -0.19024(19) 1.1611(2) 0.18300(14) 0.0141(7) Uani 1 d . . .
H28 H -0.1431 1.1462 0.2062 0.021 Uiso 1 calc A . GR
C11B C -0.3569(4) 1.1551(5) 0.1036(3) 0.0114(12) Uani 0.811(5) d A 1 .
H11A H -0.3093 1.1759 0.0796 0.014 Uiso 0.811(5) calc A 1 R
H11B H -0.4104 1.1298 0.0764 0.014 Uiso 0.811(5) calc A 1 R
O29B O -0.3798(3) 1.2541(3) 0.13516(17) 0.0150(9) Uani 0.811(5) d A 1 .
H29B H -0.4131 1.2359 0.1580 0.023 Uiso 0.811(5) calc A 1 DGR
C11A C -0.3910(16) 1.1191(19) 0.1060(12) 0.0114(12) Uani 0.189(5) d A 2 .
H11C H -0.4078 1.0778 0.0683 0.014 Uiso 0.189(5) calc A 2 R
H11D H -0.4460 1.1309 0.1248 0.014 Uiso 0.189(5) calc A 2 R
O29A O -0.3498(11) 1.2266(15) 0.0963(8) 0.0150(9) Uani 0.189(5) d A 2 .
H29A H -0.2985 1.2150 0.0866 0.023 Uiso 0.189(5) calc A 2 GR
C12A C -0.3967(7) 0.9772(7) 0.1607(4) 0.0126(16) Uani 0.811(5) d A 1 .
H12A H -0.4321 1.0191 0.1873 0.015 Uiso 0.811(5) calc A 1 R
H12B H -0.4375 0.9581 0.1241 0.015 Uiso 0.811(5) calc A 1 R
O30A O -0.3627(4) 0.8745(6) 0.1884(3) 0.0142(14) Uani 0.811(5) d A 1 .
H30A H -0.3428 0.8880 0.2238 0.021 Uiso 0.811(5) calc A 1 GR
C12B C -0.392(3) 0.952(4) 0.173(2) 0.0126(16) Uani 0.189(5) d A 2 .
H12C H -0.4234 0.9890 0.2033 0.015 Uiso 0.189(5) calc A 2 R
H12D H -0.4374 0.9250 0.1408 0.015 Uiso 0.189(5) calc A 2 R
O30B O -0.342(2) 0.857(4) 0.1987(17) 0.0142(14) Uani 0.189(5) d A 2 .
H30B H -0.3701 0.8249 0.2233 0.021 Uiso 0.189(5) calc A 2 GR
OW1 O 0.5023(2) 0.4012(3) 0.07887(15) 0.0190(7) Uani 1 d . . D
HW1A H 0.539(2) 0.354(3) 0.094(2) 0.029 Uiso 1 d . . DR
HW1B H 0.459(2) 0.400(4) 0.099(2) 0.029 Uiso 1 d . . DR
OW2 O 0.1361(2) 0.4761(3) 0.08215(15) 0.0193(7) Uani 1 d . . D
HW2A H 0.125(3) 0.466(4) 0.0457(9) 0.029 Uiso 1 d . . DR
HW2B H 0.093(2) 0.4522(12) 0.0966(18) 0.029 Uiso 1 d . . DR
OW3 O -0.05547(19) 1.1188(2) 0.27612(15) 0.0152(7) Uani 1 d . . D
HW3A H -0.028(3) 1.180(2) 0.282(2) 0.023 Uiso 1 d . . DR
HW3B H -0.021(3) 1.068(3) 0.270(2) 0.023 Uiso 1 d . . DR
OW4 O -0.0382(3) 0.4625(3) 0.14170(17) 0.0366(10) Uani 1 d . . D
HW4A H -0.052(4) 0.446(4) 0.1055(12) 0.055 Uiso 1 d . . DR
HW4B H -0.037(4) 0.5366(19) 0.144(2) 0.055 Uiso 1 d . . DR
OW5 O 0.5747(3) 0.8650(3) -0.09183(17) 0.0314(9) Uani 1 d . . D
HW5A H 0.596(4) 0.808(3) -0.112(2) 0.047 Uiso 1 d . . DR
HW5B H 0.590(4) 0.925(3) -0.113(2) 0.047 Uiso 1 d . . DR
OW6 O -0.1924(2) 1.3961(3) 0.18832(15) 0.0220(8) Uani 1 d . . D
HW6A H -0.202(3) 1.3284(19) 0.180(2) 0.033 Uiso 1 d . . DR
HW6B H -0.233(3) 1.438(3) 0.173(2) 0.033 Uiso 1 d . . DR


_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 O1 2.320(3) . ?
Mo1 O5 2.304(3) . ?
Mo1 O7 1.919(3) . ?
Mo1 O12 1.927(3) . ?
Mo1 O13 1.703(3) . ?
Mo1 O14 1.718(3) . ?
Mo2 O2 2.347(3) . ?
Mo2 O5 2.304(3) . ?
Mo2 O7 1.943(3) . ?
Mo2 O8 1.935(3) . ?
Mo2 O15 1.706(3) . ?
Mo2 O16 1.699(3) . ?
Mo3 O2 2.322(3) . ?
Mo3 O6 2.268(3) . ?
Mo3 O8 1.943(3) . ?
Mo3 O9 1.923(3) . ?
Mo3 O17 1.707(3) . ?
Mo3 O18 1.706(3) . ?
Mo4 O3 2.313(3) . ?
Mo4 O6 2.296(3) . ?
Mo4 O9 1.908(3) . ?
Mo4 O10 1.950(3) . ?
Mo4 O19 1.717(3) . ?
Mo4 O20 1.702(3) . ?
Mo5 O3 2.330(3) . ?
Mo5 O4 2.267(3) . ?
Mo5 O10 1.930(3) . ?
Mo5 O11 1.943(3) . ?
Mo5 O21 1.710(3) . ?
Mo5 O22 1.707(3) . ?
Mo6 O1 2.319(3) . ?
Mo6 O4 2.305(3) . ?
Mo6 O11 1.941(3) . ?
Mo6 O12 1.902(3) . ?
Mo6 O23 1.714(3) . ?
Mo6 O24 1.716(3) . ?
Cr O1 1.963(3) . ?
Cr O2 1.964(3) . ?
Cr O3 1.966(3) . ?
Cr O4 1.969(3) . ?
Cr O5 1.973(3) . ?
Cr O6 1.969(3) . ?
O1 C1 1.452(4) . ?
O2 C2 1.458(5) . ?
O3 C3 1.462(4) . ?
O4 H4 0.8200 . ?
O5 H5 0.8200 . ?
O6 H6 0.8000 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C4 1.541(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C4 1.535(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.541(5) . ?
C4 N1 1.468(5) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N1 H1E 0.9100 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 O25 1.423(5) . ?
C5 C8 1.528(5) . ?
O25 H25 0.8400 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 O26 1.429(5) . ?
C6 C8 1.513(6) . ?
O26 H26 0.8400 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 O27 1.431(5) . ?
C7 C8 1.530(6) . ?
O27 H27 0.8400 . ?
C8 N2 1.494(5) . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N2 H2E 0.9100 . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
N3 H3E 0.9100 . ?
N3 C9 1.516(5) . ?
C9 C10 1.512(6) . ?
C9 C11B 1.569(7) . ?
C9 C11A 1.48(3) . ?
C9 C12A 1.493(10) . ?
C9 C12B 1.74(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O28 1.433(5) . ?
O28 H28 0.8400 . ?
C11B H11A 0.9900 . ?
C11B H11B 0.9900 . ?
C11B O29B 1.427(6) . ?
O29B H29B 0.8000 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A O29A 1.426(16) . ?
O29A H29A 0.8400 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A O30A 1.414(6) . ?
O30A H30A 0.8400 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B O30B 1.419(17) . ?
O30B H30B 0.8400 . ?
OW1 HW1A 0.820(15) . ?
OW1 HW1B 0.85(2) . ?
OW2 HW2A 0.84(2) . ?
OW2 HW2B 0.815(15) . ?
OW3 HW3A 0.83(2) . ?
OW3 HW3B 0.81(2) . ?
OW4 HW4A 0.85(2) . ?
OW4 HW4B 0.86(2) . ?
OW5 HW5A 0.89(2) . ?
OW5 HW5B 0.90(2) . ?
OW6 HW6A 0.82(2) . ?
OW6 HW6B 0.82(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mo1 O1 70.86(9) . . ?
O7 Mo1 O1 82.39(11) . . ?
O7 Mo1 O5 71.10(11) . . ?
O7 Mo1 O12 148.02(12) . . ?
O12 Mo1 O1 70.92(10) . . ?
O12 Mo1 O5 83.43(11) . . ?
O13 Mo1 O1 161.55(12) . . ?
O13 Mo1 O5 94.04(12) . . ?
O13 Mo1 O7 103.17(13) . . ?
O13 Mo1 O12 97.50(13) . . ?
O13 Mo1 O14 104.99(14) . . ?
O14 Mo1 O1 91.35(12) . . ?
O14 Mo1 O5 160.12(12) . . ?
O14 Mo1 O7 98.46(13) . . ?
O14 Mo1 O12 99.44(13) . . ?
O5 Mo2 O2 70.80(9) . . ?
O7 Mo2 O2 81.68(10) . . ?
O7 Mo2 O5 70.72(10) . . ?
O8 Mo2 O2 71.44(11) . . ?
O8 Mo2 O5 83.12(11) . . ?
O8 Mo2 O7 147.47(12) . . ?
O15 Mo2 O2 162.28(13) . . ?
O15 Mo2 O5 93.86(13) . . ?
O15 Mo2 O7 102.05(13) . . ?
O15 Mo2 O8 98.60(13) . . ?
O16 Mo2 O2 90.49(13) . . ?
O16 Mo2 O5 158.67(13) . . ?
O16 Mo2 O7 97.14(14) . . ?
O16 Mo2 O8 100.99(14) . . ?
O16 Mo2 O15 106.05(15) . . ?
O6 Mo3 O2 70.59(9) . . ?
O8 Mo3 O2 71.87(11) . . ?
O8 Mo3 O6 81.81(11) . . ?
O9 Mo3 O2 81.41(11) . . ?
O9 Mo3 O6 72.46(11) . . ?
O9 Mo3 O8 147.82(12) . . ?
O17 Mo3 O2 90.78(12) . . ?
O17 Mo3 O6 159.48(12) . . ?
O17 Mo3 O8 100.93(13) . . ?
O17 Mo3 O9 96.95(13) . . ?
O18 Mo3 O2 162.32(12) . . ?
O18 Mo3 O6 93.43(13) . . ?
O18 Mo3 O8 99.08(13) . . ?
O18 Mo3 O9 101.39(13) . . ?
O18 Mo3 O17 106.06(15) . . ?
O6 Mo4 O3 70.72(9) . . ?
O9 Mo4 O3 82.08(11) . . ?
O9 Mo4 O6 72.05(11) . . ?
O9 Mo4 O10 146.93(12) . . ?
O10 Mo4 O3 71.83(10) . . ?
O10 Mo4 O6 80.22(11) . . ?
O19 Mo4 O3 162.74(12) . . ?
O19 Mo4 O6 94.63(12) . . ?
O19 Mo4 O9 102.49(13) . . ?
O19 Mo4 O10 97.28(13) . . ?
O20 Mo4 O3 89.34(12) . . ?
O20 Mo4 O6 158.95(12) . . ?
O20 Mo4 O9 99.29(13) . . ?
O20 Mo4 O10 100.35(13) . . ?
O20 Mo4 O19 106.09(14) . . ?
O4 Mo5 O3 70.87(10) . . ?
O10 Mo5 O3 71.76(10) . . ?
O10 Mo5 O4 83.59(11) . . ?
O10 Mo5 O11 147.79(12) . . ?
O11 Mo5 O3 80.34(11) . . ?
O11 Mo5 O4 72.10(10) . . ?
O21 Mo5 O3 159.14(12) . . ?
O21 Mo5 O4 89.83(12) . . ?
O21 Mo5 O10 99.00(13) . . ?
O21 Mo5 O11 101.66(13) . . ?
O22 Mo5 O3 93.62(12) . . ?
O22 Mo5 O4 162.02(12) . . ?
O22 Mo5 O10 100.52(13) . . ?
O22 Mo5 O11 96.92(13) . . ?
O22 Mo5 O21 106.62(14) . . ?
O4 Mo6 O1 69.65(9) . . ?
O11 Mo6 O1 82.67(11) . . ?
O11 Mo6 O4 71.27(10) . . ?
O12 Mo6 O1 71.33(11) . . ?
O12 Mo6 O4 80.82(11) . . ?
O12 Mo6 O11 147.11(12) . . ?
O23 Mo6 O1 163.75(12) . . ?
O23 Mo6 O4 95.97(12) . . ?
O23 Mo6 O11 100.24(13) . . ?
O23 Mo6 O12 99.61(13) . . ?
O23 Mo6 O24 105.32(14) . . ?
O24 Mo6 O1 90.02(12) . . ?
O24 Mo6 O4 157.54(12) . . ?
O24 Mo6 O11 97.50(12) . . ?
O24 Mo6 O12 102.20(13) . . ?
O1 Cr O2 91.65(12) . . ?
O1 Cr O3 91.44(11) . . ?
O1 Cr O4 84.38(11) . . ?
O1 Cr O5 85.83(11) . . ?
O1 Cr O6 175.10(12) . . ?
O2 Cr O3 92.19(12) . . ?
O2 Cr O4 175.23(11) . . ?
O2 Cr O5 86.35(12) . . ?
O2 Cr O6 84.81(11) . . ?
O3 Cr O4 85.29(11) . . ?
O3 Cr O5 176.86(11) . . ?
O3 Cr O6 85.33(11) . . ?
O4 Cr O5 95.97(12) . . ?
O6 Cr O4 98.99(11) . . ?
O6 Cr O5 97.29(11) . . ?
Mo6 O1 Mo1 91.51(10) . . ?
Cr O1 Mo1 101.51(11) . . ?
Cr O1 Mo6 102.82(11) . . ?
C1 O1 Mo1 119.6(2) . . ?
C1 O1 Mo6 119.2(2) . . ?
C1 O1 Cr 117.7(2) . . ?
Mo3 O2 Mo2 91.74(9) . . ?
Cr O2 Mo2 100.77(11) . . ?
Cr O2 Mo3 101.41(11) . . ?
C2 O2 Mo2 121.7(2) . . ?
C2 O2 Mo3 118.9(2) . . ?
C2 O2 Cr 117.5(2) . . ?
Mo4 O3 Mo5 91.64(9) . . ?
Cr O3 Mo4 101.71(11) . . ?
Cr O3 Mo5 100.71(11) . . ?
C3 O3 Mo4 119.0(2) . . ?
C3 O3 Mo5 121.9(2) . . ?
C3 O3 Cr 117.1(2) . . ?
Mo5 O4 Mo6 93.56(10) . . ?
Mo5 O4 H4 117.8 . . ?
Mo6 O4 H4 117.8 . . ?
Cr O4 Mo5 102.84(12) . . ?
Cr O4 Mo6 103.15(11) . . ?
Cr O4 H4 117.8 . . ?
Mo1 O5 H5 118.5 . . ?
Mo2 O5 Mo1 93.49(10) . . ?
Mo2 O5 H5 118.5 . . ?
Cr O5 Mo1 101.74(11) . . ?
Cr O5 Mo2 101.98(12) . . ?
Cr O5 H5 118.5 . . ?
Mo3 O6 Mo4 92.08(10) . . ?
Mo3 O6 H6 118.4 . . ?
Mo4 O6 H6 118.4 . . ?
Cr O6 Mo3 103.17(11) . . ?
Cr O6 Mo4 102.22(11) . . ?
Cr O6 H6 118.4 . . ?
Mo1 O7 Mo2 120.71(14) . . ?
Mo2 O8 Mo3 119.56(14) . . ?
Mo4 O9 Mo3 118.11(14) . . ?
Mo5 O10 Mo4 118.22(13) . . ?
Mo6 O11 Mo5 118.17(14) . . ?
Mo6 O12 Mo1 120.39(14) . . ?
O1 C1 H1A 108.6 . . ?
O1 C1 H1B 108.6 . . ?
O1 C1 C4 114.6(3) . . ?
H1A C1 H1B 107.6 . . ?
C4 C1 H1A 108.6 . . ?
C4 C1 H1B 108.6 . . ?
O2 C2 H2A 108.6 . . ?
O2 C2 H2B 108.6 . . ?
O2 C2 C4 114.7(3) . . ?
H2A C2 H2B 107.6 . . ?
C4 C2 H2A 108.6 . . ?
C4 C2 H2B 108.6 . . ?
O3 C3 H3A 108.6 . . ?
O3 C3 H3B 108.6 . . ?
O3 C3 C4 114.9(3) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C1 C4 C3 110.9(3) . . ?
C2 C4 C1 110.4(3) . . ?
C2 C4 C3 110.9(3) . . ?
N1 C4 C1 107.0(3) . . ?
N1 C4 C2 109.0(3) . . ?
N1 C4 C3 108.4(3) . . ?
C4 N1 H1C 109.5 . . ?
C4 N1 H1D 109.5 . . ?
C4 N1 H1E 109.5 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
H5A C5 H5B 108.2 . . ?
O25 C5 H5A 109.7 . . ?
O25 C5 H5B 109.7 . . ?
O25 C5 C8 109.8(3) . . ?
C8 C5 H5A 109.7 . . ?
C8 C5 H5B 109.7 . . ?
C5 O25 H25 109.5 . . ?
H6A C6 H6B 108.1 . . ?
O26 C6 H6A 109.5 . . ?
O26 C6 H6B 109.5 . . ?
O26 C6 C8 110.6(3) . . ?
C8 C6 H6A 109.5 . . ?
C8 C6 H6B 109.5 . . ?
C6 O26 H26 109.5 . . ?
H7A C7 H7B 108.2 . . ?
O27 C7 H7A 109.7 . . ?
O27 C7 H7B 109.7 . . ?
O27 C7 C8 109.9(3) . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C7 O27 H27 109.5 . . ?
C5 C8 C7 109.6(3) . . ?
C6 C8 C5 110.1(3) . . ?
C6 C8 C7 112.0(3) . . ?
N2 C8 C5 108.7(3) . . ?
N2 C8 C6 108.7(3) . . ?
N2 C8 C7 107.7(3) . . ?
C8 N2 H2C 109.5 . . ?
C8 N2 H2D 109.5 . . ?
C8 N2 H2E 109.5 . . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
H3C N3 H3D 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C9 N3 H3C 109.5 . . ?
C9 N3 H3D 109.5 . . ?
C9 N3 H3E 109.5 . . ?
N3 C9 C11B 105.2(4) . . ?
N3 C9 C12B 103.8(18) . . ?
C10 C9 N3 107.3(3) . . ?
C10 C9 C11B 110.5(4) . . ?
C10 C9 C12B 103.7(18) . . ?
C11B C9 C12B 125.0(14) . . ?
C11A C9 N3 111.8(11) . . ?
C11A C9 C10 126.9(10) . . ?
C11A C9 C11B 25.1(7) . . ?
C11A C9 C12A 88.6(9) . . ?
C11A C9 C12B 100.2(16) . . ?
C12A C9 N3 107.7(5) . . ?
C12A C9 C10 112.1(5) . . ?
C12A C9 C11B 113.5(4) . . ?
C12A C9 C12B 11.7(15) . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
O28 C10 C9 109.5(3) . . ?
O28 C10 H10A 109.8 . . ?
O28 C10 H10B 109.8 . . ?
C10 O28 H28 109.5 . . ?
C9 C11B H11A 109.1 . . ?
C9 C11B H11B 109.1 . . ?
H11A C11B H11B 107.8 . . ?
O29B C11B C9 112.4(4) . . ?
O29B C11B H11A 109.1 . . ?
O29B C11B H11B 109.1 . . ?
C9 C11A H11C 110.6 . . ?
C9 C11A H11D 110.6 . . ?
H11C C11A H11D 108.7 . . ?
O29A C11A C9 105.8(16) . . ?
O29A C11A H11C 110.6 . . ?
O29A C11A H11D 110.6 . . ?
C11A O29A H29A 109.5 . . ?
C9 C12A H12A 109.3 . . ?
C9 C12A H12B 109.3 . . ?
H12A C12A H12B 107.9 . . ?
O30A C12A C9 111.7(8) . . ?
O30A C12A H12A 109.3 . . ?
O30A C12A H12B 109.3 . . ?
C9 C12B H12C 109.3 . . ?
C9 C12B H12D 109.3 . . ?
H12C C12B H12D 107.9 . . ?
O30B C12B C9 112(4) . . ?
O30B C12B H12C 109.2 . . ?
O30B C12B H12D 109.3 . . ?
C12B O30B H30B 109.5 . . ?
HW1A OW1 HW1B 107(3) . . ?
HW2A OW2 HW2B 107(3) . . ?
HW3A OW3 HW3B 110(3) . . ?
HW4A OW4 HW4B 107(3) . . ?
HW5A OW5 HW5B 99(3) . . ?
HW6A OW6 HW6B 112(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 C1 C4 126.1(3) . . . . ?
Mo2 O2 C2 C4 -123.4(3) . . . . ?
Mo3 O2 C2 C4 124.1(3) . . . . ?
Mo4 O3 C3 C4 -122.6(3) . . . . ?
Mo5 O3 C3 C4 124.8(3) . . . . ?
Mo6 O1 C1 C4 -123.3(3) . . . . ?
Cr O1 C1 C4 2.2(4) . . . . ?
Cr O2 C2 C4 1.2(4) . . . . ?
Cr O3 C3 C4 0.3(4) . . . . ?
O1 Mo1 O5 Mo2 101.40(11) . . . . ?
O1 Mo1 O5 Cr -1.61(10) . . . . ?
O1 Mo1 O7 Mo2 -90.46(16) . . . . ?
O1 Mo1 O12 Mo6 -22.16(14) . . . . ?
O1 Mo6 O4 Mo5 -103.71(11) . . . . ?
O1 Mo6 O4 Cr 0.37(10) . . . . ?
O1 Mo6 O11 Mo5 90.56(15) . . . . ?
O1 Mo6 O12 Mo1 22.11(14) . . . . ?
O1 Cr O2 Mo2 88.12(11) . . . . ?
O1 Cr O2 Mo3 -177.87(11) . . . . ?
O1 Cr O2 C2 -46.5(3) . . . . ?
O1 Cr O3 Mo4 177.47(12) . . . . ?
O1 Cr O3 Mo5 -88.57(11) . . . . ?
O1 Cr O3 C3 46.0(3) . . . . ?
O1 Cr O4 Mo5 96.40(12) . . . . ?
O1 Cr O4 Mo6 -0.41(11) . . . . ?
O1 Cr O5 Mo1 1.80(12) . . . . ?
O1 Cr O5 Mo2 -94.38(12) . . . . ?
O1 Cr O6 Mo3 45.1(14) . . . . ?
O1 Cr O6 Mo4 -50.0(14) . . . . ?
O1 C1 C4 C2 -63.2(4) . . . . ?
O1 C1 C4 C3 60.1(4) . . . . ?
O1 C1 C4 N1 178.2(3) . . . . ?
O2 Mo2 O5 Mo1 -100.62(10) . . . . ?
O2 Mo2 O5 Cr 2.17(10) . . . . ?
O2 Mo2 O7 Mo1 90.69(16) . . . . ?
O2 Mo2 O8 Mo3 20.98(14) . . . . ?
O2 Mo3 O6 Mo4 101.91(10) . . . . ?
O2 Mo3 O6 Cr -1.16(10) . . . . ?
O2 Mo3 O8 Mo2 -21.15(14) . . . . ?
O2 Mo3 O9 Mo4 -92.98(16) . . . . ?
O2 Cr O1 Mo1 -88.01(12) . . . . ?
O2 Cr O1 Mo6 177.76(11) . . . . ?
O2 Cr O1 C1 44.6(3) . . . . ?
O2 Cr O3 Mo4 85.77(12) . . . . ?
O2 Cr O3 Mo5 179.72(11) . . . . ?
O2 Cr O3 C3 -45.7(3) . . . . ?
O2 Cr O4 Mo5 62.7(14) . . . . ?
O2 Cr O4 Mo6 -34.2(15) . . . . ?
O2 Cr O5 Mo1 93.72(12) . . . . ?
O2 Cr O5 Mo2 -2.46(11) . . . . ?
O2 Cr O6 Mo3 1.30(12) . . . . ?
O2 Cr O6 Mo4 -93.80(12) . . . . ?
O2 C2 C4 C1 61.0(4) . . . . ?
O2 C2 C4 C3 -62.3(4) . . . . ?
O2 C2 C4 N1 178.4(3) . . . . ?
O3 Mo4 O6 Mo3 -102.90(11) . . . . ?
O3 Mo4 O6 Cr 1.05(10) . . . . ?
O3 Mo4 O9 Mo3 92.73(16) . . . . ?
O3 Mo4 O10 Mo5 23.05(13) . . . . ?
O3 Mo5 O4 Mo6 100.36(10) . . . . ?
O3 Mo5 O4 Cr -3.99(10) . . . . ?
O3 Mo5 O10 Mo4 -22.88(13) . . . . ?
O3 Mo5 O11 Mo6 -92.75(15) . . . . ?
O3 Cr O1 Mo1 179.76(11) . . . . ?
O3 Cr O1 Mo6 85.53(12) . . . . ?
O3 Cr O1 C1 -47.7(3) . . . . ?
O3 Cr O2 Mo2 179.62(11) . . . . ?
O3 Cr O2 Mo3 -86.36(12) . . . . ?
O3 Cr O2 C2 45.0(3) . . . . ?
O3 Cr O4 Mo5 4.49(11) . . . . ?
O3 Cr O4 Mo6 -92.32(12) . . . . ?
O3 Cr O5 Mo1 31(2) . . . . ?
O3 Cr O5 Mo2 -65(2) . . . . ?
O3 Cr O6 Mo3 93.92(12) . . . . ?
O3 Cr O6 Mo4 -1.17(12) . . . . ?
O3 C3 C4 C1 -61.6(4) . . . . ?
O3 C3 C4 C2 61.4(4) . . . . ?
O3 C3 C4 N1 -178.9(3) . . . . ?
O4 Mo5 O3 Mo4 106.21(10) . . . . ?
O4 Mo5 O3 Cr 3.97(10) . . . . ?
O4 Mo5 O3 C3 -127.7(3) . . . . ?
O4 Mo5 O10 Mo4 -94.80(15) . . . . ?
O4 Mo5 O11 Mo6 -19.87(13) . . . . ?
O4 Mo6 O1 Mo1 -102.53(10) . . . . ?
O4 Mo6 O1 Cr -0.37(10) . . . . ?
O4 Mo6 O1 C1 132.0(3) . . . . ?
O4 Mo6 O11 Mo5 19.63(13) . . . . ?
O4 Mo6 O12 Mo1 93.61(16) . . . . ?
O4 Cr O1 Mo1 94.64(12) . . . . ?
O4 Cr O1 Mo6 0.40(11) . . . . ?
O4 Cr O1 C1 -132.8(3) . . . . ?
O4 Cr O2 Mo2 121.7(14) . . . . ?
O4 Cr O2 Mo3 -144.3(14) . . . . ?
O4 Cr O2 C2 -12.9(15) . . . . ?
O4 Cr O3 Mo4 -98.29(12) . . . . ?
O4 Cr O3 Mo5 -4.33(11) . . . . ?
O4 Cr O3 C3 130.2(3) . . . . ?
O4 Cr O5 Mo1 -82.09(12) . . . . ?
O4 Cr O5 Mo2 -178.28(11) . . . . ?
O4 Cr O6 Mo3 178.39(11) . . . . ?
O4 Cr O6 Mo4 83.30(12) . . . . ?
O5 Mo1 O1 Mo6 105.02(10) . . . . ?
O5 Mo1 O1 Cr 1.62(10) . . . . ?
O5 Mo1 O1 C1 -129.8(3) . . . . ?
O5 Mo1 O7 Mo2 -18.15(14) . . . . ?
O5 Mo1 O12 Mo6 -94.14(16) . . . . ?
O5 Mo2 O2 Mo3 -104.14(10) . . . . ?
O5 Mo2 O2 Cr -2.18(10) . . . . ?
O5 Mo2 O2 C2 129.9(3) . . . . ?
O5 Mo2 O7 Mo1 18.20(14) . . . . ?
O5 Mo2 O8 Mo3 92.99(16) . . . . ?
O5 Cr O1 Mo1 -1.79(11) . . . . ?
O5 Cr O1 Mo6 -96.02(12) . . . . ?
O5 Cr O1 C1 130.8(3) . . . . ?
O5 Cr O2 Mo2 2.40(11) . . . . ?
O5 Cr O2 Mo3 96.42(11) . . . . ?
O5 Cr O2 C2 -132.2(3) . . . . ?
O5 Cr O3 Mo4 148(2) . . . . ?
O5 Cr O3 Mo5 -118(2) . . . . ?
O5 Cr O3 C3 17(2) . . . . ?
O5 Cr O4 Mo5 -178.40(11) . . . . ?
O5 Cr O4 Mo6 84.79(12) . . . . ?
O5 Cr O6 Mo3 -84.35(12) . . . . ?
O5 Cr O6 Mo4 -179.44(11) . . . . ?
O6 Mo3 O2 Mo2 102.51(10) . . . . ?
O6 Mo3 O2 Cr 1.15(10) . . . . ?
O6 Mo3 O2 C2 -129.4(3) . . . . ?
O6 Mo3 O8 Mo2 -93.32(16) . . . . ?
O6 Mo3 O9 Mo4 -20.73(14) . . . . ?
O6 Mo4 O3 Mo5 -102.33(10) . . . . ?
O6 Mo4 O3 Cr -1.05(10) . . . . ?
O6 Mo4 O3 C3 129.3(3) . . . . ?
O6 Mo4 O9 Mo3 20.51(14) . . . . ?
O6 Mo4 O10 Mo5 95.82(15) . . . . ?
O6 Cr O1 Mo1 -131.6(13) . . . . ?
O6 Cr O1 Mo6 134.2(13) . . . . ?
O6 Cr O1 C1 1.0(15) . . . . ?
O6 Cr O2 Mo2 -95.27(11) . . . . ?
O6 Cr O2 Mo3 -1.26(11) . . . . ?
O6 Cr O2 C2 130.2(3) . . . . ?
O6 Cr O3 Mo4 1.16(12) . . . . ?
O6 Cr O3 Mo5 95.11(12) . . . . ?
O6 Cr O3 C3 -130.3(3) . . . . ?
O6 Cr O4 Mo5 -80.02(12) . . . . ?
O6 Cr O4 Mo6 -176.83(11) . . . . ?
O6 Cr O5 Mo1 178.01(11) . . . . ?
O6 Cr O5 Mo2 81.83(12) . . . . ?
O7 Mo1 O1 Mo6 177.60(11) . . . . ?
O7 Mo1 O1 Cr 74.19(12) . . . . ?
O7 Mo1 O1 C1 -57.3(3) . . . . ?
O7 Mo1 O5 Mo2 13.08(10) . . . . ?
O7 Mo1 O5 Cr -89.93(13) . . . . ?
O7 Mo1 O12 Mo6 -57.2(3) . . . . ?
O7 Mo2 O2 Mo3 -176.54(11) . . . . ?
O7 Mo2 O2 Cr -74.57(12) . . . . ?
O7 Mo2 O2 C2 57.5(3) . . . . ?
O7 Mo2 O5 Mo1 -12.94(10) . . . . ?
O7 Mo2 O5 Cr 89.85(13) . . . . ?
O7 Mo2 O8 Mo3 56.9(3) . . . . ?
O8 Mo2 O2 Mo3 -15.11(10) . . . . ?
O8 Mo2 O2 Cr 86.85(13) . . . . ?
O8 Mo2 O2 C2 -141.1(3) . . . . ?
O8 Mo2 O5 Mo1 -173.31(11) . . . . ?
O8 Mo2 O5 Cr -70.52(13) . . . . ?
O8 Mo2 O7 Mo1 56.5(3) . . . . ?
O8 Mo3 O2 Mo2 15.01(10) . . . . ?
O8 Mo3 O2 Cr -86.35(13) . . . . ?
O8 Mo3 O2 C2 143.1(3) . . . . ?
O8 Mo3 O6 Mo4 175.49(11) . . . . ?
O8 Mo3 O6 Cr 72.43(13) . . . . ?
O8 Mo3 O9 Mo4 -59.2(3) . . . . ?
O9 Mo3 O2 Mo2 176.85(11) . . . . ?
O9 Mo3 O2 Cr 75.49(12) . . . . ?
O9 Mo3 O2 C2 -55.0(3) . . . . ?
O9 Mo3 O6 Mo4 15.04(10) . . . . ?
O9 Mo3 O6 Cr -88.02(13) . . . . ?
O9 Mo3 O8 Mo2 -56.5(3) . . . . ?
O9 Mo4 O3 Mo5 -176.01(11) . . . . ?
O9 Mo4 O3 Cr -74.73(13) . . . . ?
O9 Mo4 O3 C3 55.6(3) . . . . ?
O9 Mo4 O6 Mo3 -15.20(10) . . . . ?
O9 Mo4 O6 Cr 88.75(13) . . . . ?
O9 Mo4 O10 Mo5 62.7(3) . . . . ?
O10 Mo4 O3 Mo5 -16.61(10) . . . . ?
O10 Mo4 O3 Cr 84.68(13) . . . . ?
O10 Mo4 O3 C3 -145.0(3) . . . . ?
O10 Mo4 O6 Mo3 -176.94(11) . . . . ?
O10 Mo4 O6 Cr -73.00(13) . . . . ?
O10 Mo4 O9 Mo3 55.0(3) . . . . ?
O10 Mo5 O3 Mo4 16.80(10) . . . . ?
O10 Mo5 O3 Cr -85.45(13) . . . . ?
O10 Mo5 O3 C3 142.9(3) . . . . ?
O10 Mo5 O4 Mo6 173.24(11) . . . . ?
O10 Mo5 O4 Cr 68.88(13) . . . . ?
O10 Mo5 O11 Mo6 -62.7(3) . . . . ?
O11 Mo5 O3 Mo4 -179.51(11) . . . . ?
O11 Mo5 O3 Cr 78.25(12) . . . . ?
O11 Mo5 O3 C3 -53.4(3) . . . . ?
O11 Mo5 O4 Mo6 14.64(10) . . . . ?
O11 Mo5 O4 Cr -89.71(13) . . . . ?
O11 Mo5 O10 Mo4 -54.2(3) . . . . ?
O11 Mo6 O1 Mo1 -175.21(11) . . . . ?
O11 Mo6 O1 Cr -73.05(12) . . . . ?
O11 Mo6 O1 C1 59.3(3) . . . . ?
O11 Mo6 O4 Mo5 -14.73(10) . . . . ?
O11 Mo6 O4 Cr 89.35(13) . . . . ?
O11 Mo6 O12 Mo1 61.7(3) . . . . ?
O12 Mo1 O1 Mo6 15.48(10) . . . . ?
O12 Mo1 O1 Cr -87.92(13) . . . . ?
O12 Mo1 O1 C1 140.6(3) . . . . ?
O12 Mo1 O5 Mo2 173.44(11) . . . . ?
O12 Mo1 O5 Cr 70.43(12) . . . . ?
O12 Mo1 O7 Mo2 -57.2(3) . . . . ?
O12 Mo6 O1 Mo1 -15.65(9) . . . . ?
O12 Mo6 O1 Cr 86.51(13) . . . . ?
O12 Mo6 O1 C1 -141.1(3) . . . . ?
O12 Mo6 O4 Mo5 -177.10(12) . . . . ?
O12 Mo6 O4 Cr -73.03(13) . . . . ?
O12 Mo6 O11 Mo5 53.0(3) . . . . ?
O13 Mo1 O1 Mo6 68.6(4) . . . . ?
O13 Mo1 O1 Cr -34.8(4) . . . . ?
O13 Mo1 O1 C1 -166.3(4) . . . . ?
O13 Mo1 O5 Mo2 -89.46(12) . . . . ?
O13 Mo1 O5 Cr 167.53(14) . . . . ?
O13 Mo1 O7 Mo2 71.64(18) . . . . ?
O13 Mo1 O12 Mo6 172.63(16) . . . . ?
O14 Mo1 O1 Mo6 -84.04(12) . . . . ?
O14 Mo1 O1 Cr 172.55(13) . . . . ?
O14 Mo1 O1 C1 41.1(3) . . . . ?
O14 Mo1 O5 Mo2 73.8(4) . . . . ?
O14 Mo1 O5 Cr -29.2(4) . . . . ?
O14 Mo1 O7 Mo2 179.30(16) . . . . ?
O14 Mo1 O12 Mo6 65.99(18) . . . . ?
O15 Mo2 O2 Mo3 -72.9(4) . . . . ?
O15 Mo2 O2 Cr 29.0(5) . . . . ?
O15 Mo2 O2 C2 161.1(4) . . . . ?
O15 Mo2 O5 Mo1 88.48(13) . . . . ?
O15 Mo2 O5 Cr -168.73(13) . . . . ?
O15 Mo2 O7 Mo1 -71.71(18) . . . . ?
O15 Mo2 O8 Mo3 -174.12(17) . . . . ?
O16 Mo2 O2 Mo3 86.32(13) . . . . ?
O16 Mo2 O2 Cr -171.72(14) . . . . ?
O16 Mo2 O2 C2 -39.7(3) . . . . ?
O16 Mo2 O5 Mo1 -70.7(4) . . . . ?
O16 Mo2 O5 Cr 32.1(4) . . . . ?
O16 Mo2 O7 Mo1 -179.86(17) . . . . ?
O16 Mo2 O8 Mo3 -65.82(19) . . . . ?
O17 Mo3 O2 Mo2 -86.24(12) . . . . ?
O17 Mo3 O2 Cr 172.40(14) . . . . ?
O17 Mo3 O2 C2 41.9(3) . . . . ?
O17 Mo3 O6 Mo4 76.2(4) . . . . ?
O17 Mo3 O6 Cr -26.9(4) . . . . ?
O17 Mo3 O8 Mo2 66.05(19) . . . . ?
O17 Mo3 O9 Mo4 177.28(16) . . . . ?
O18 Mo3 O2 Mo2 76.3(4) . . . . ?
O18 Mo3 O2 Cr -25.1(4) . . . . ?
O18 Mo3 O2 C2 -155.6(4) . . . . ?
O18 Mo3 O6 Mo4 -85.82(12) . . . . ?
O18 Mo3 O6 Cr 171.12(14) . . . . ?
O18 Mo3 O8 Mo2 174.49(17) . . . . ?
O18 Mo3 O9 Mo4 69.29(18) . . . . ?
O19 Mo4 O3 Mo5 -69.3(4) . . . . ?
O19 Mo4 O3 Cr 32.0(5) . . . . ?
O19 Mo4 O3 C3 162.3(4) . . . . ?
O19 Mo4 O6 Mo3 86.44(12) . . . . ?
O19 Mo4 O6 Cr -169.61(14) . . . . ?
O19 Mo4 O9 Mo3 -70.36(18) . . . . ?
O19 Mo4 O10 Mo5 -170.71(16) . . . . ?
O20 Mo4 O3 Mo5 84.52(12) . . . . ?
O20 Mo4 O3 Cr -174.20(14) . . . . ?
O20 Mo4 O3 C3 -43.9(3) . . . . ?
O20 Mo4 O6 Mo3 -83.5(3) . . . . ?
O20 Mo4 O6 Cr 20.4(4) . . . . ?
O20 Mo4 O9 Mo3 -179.25(15) . . . . ?
O20 Mo4 O10 Mo5 -62.81(17) . . . . ?
O21 Mo5 O3 Mo4 83.1(3) . . . . ?
O21 Mo5 O3 Cr -19.2(4) . . . . ?
O21 Mo5 O3 C3 -150.8(3) . . . . ?
O21 Mo5 O4 Mo6 -87.68(12) . . . . ?
O21 Mo5 O4 Cr 167.96(14) . . . . ?
O21 Mo5 O10 Mo4 176.39(16) . . . . ?
O21 Mo5 O11 Mo6 66.12(18) . . . . ?
O22 Mo5 O3 Mo4 -83.10(12) . . . . ?
O22 Mo5 O3 Cr 174.66(13) . . . . ?
O22 Mo5 O3 C3 43.0(3) . . . . ?
O22 Mo5 O4 Mo6 68.8(4) . . . . ?
O22 Mo5 O4 Cr -35.5(4) . . . . ?
O22 Mo5 O10 Mo4 67.49(18) . . . . ?
O22 Mo5 O11 Mo6 174.74(16) . . . . ?
O23 Mo6 O1 Mo1 -73.7(4) . . . . ?
O23 Mo6 O1 Cr 28.5(5) . . . . ?
O23 Mo6 O1 C1 160.8(4) . . . . ?
O23 Mo6 O4 Mo5 84.09(12) . . . . ?
O23 Mo6 O4 Cr -171.83(13) . . . . ?
O23 Mo6 O11 Mo5 -73.26(17) . . . . ?
O23 Mo6 O12 Mo1 -171.83(16) . . . . ?
O24 Mo6 O1 Mo1 87.23(12) . . . . ?
O24 Mo6 O1 Cr -170.61(13) . . . . ?
O24 Mo6 O1 C1 -38.3(3) . . . . ?
O24 Mo6 O4 Mo5 -77.4(3) . . . . ?
O24 Mo6 O4 Cr 26.7(4) . . . . ?
O24 Mo6 O11 Mo5 179.61(16) . . . . ?
O24 Mo6 O12 Mo1 -63.72(18) . . . . ?
O25 C5 C8 C6 177.7(3) . . . . ?
O25 C5 C8 C7 -58.7(4) . . . . ?
O25 C5 C8 N2 58.7(4) . . . . ?
O26 C6 C8 C5 -59.9(4) . . . . ?
O26 C6 C8 C7 177.9(3) . . . . ?
O26 C6 C8 N2 59.1(4) . . . . ?
O27 C7 C8 C5 172.3(3) . . . . ?
O27 C7 C8 C6 -65.2(4) . . . . ?
O27 C7 C8 N2 54.2(4) . . . . ?
N3 C9 C10 O28 57.1(4) . . . . ?
N3 C9 C11B O29B -154.6(4) . . . . ?
N3 C9 C11A O29A -89.9(17) . . . . ?
N3 C9 C12A O30A 52.1(8) . . . . ?
N3 C9 C12B O30B 47(4) . . . . ?
C10 C9 C11B O29B -39.1(5) . . . . ?
C10 C9 C11A O29A 45(2) . . . . ?
C10 C9 C12A O30A -65.8(9) . . . . ?
C10 C9 C12B O30B -65(4) . . . . ?
C11B C9 C10 O28 -57.1(4) . . . . ?
C11B C9 C11A O29A -10.9(12) . . . . ?
C11B C9 C12A O30A 168.1(6) . . . . ?
C11B C9 C12B O30B 167(3) . . . . ?
C11A C9 C10 O28 -79.0(13) . . . . ?
C11A C9 C11B O29B 96(3) . . . . ?
C11A C9 C12A O30A 164.6(13) . . . . ?
C11A C9 C12B O30B 162(4) . . . . ?
C12A C9 C10 O28 175.2(5) . . . . ?
C12A C9 C11B O29B 87.9(7) . . . . ?
C12A C9 C11A O29A 161.5(17) . . . . ?
C12A C9 C12B O30B 157(15) . . . . ?
C12B C9 C10 O28 166.6(17) . . . . ?
C12B C9 C11B O29B 86(2) . . . . ?
C12B C9 C11A O29A 161(2) . . . . ?
C12B C9 C12A O30A -20(11) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 977518'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound1b
_audit_creation_date             2014-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C4 H11 Cr Mo6 N O24 3-, Br 1-, 4(C16 H36 N 1+), 2(H2 O)'
_chemical_formula_sum            'C68 H162 Br Cr Mo6 N5 O26'
_chemical_formula_weight         2173.54
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        P21
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   16.3140(13)
_cell_length_b                   15.3614(6)
_cell_length_c                   18.1903(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.867(7)
_cell_angle_gamma                90.00
_cell_volume                     4552.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      29.2382
_cell_measurement_theta_min      3.1546
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2233.4
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28285
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.16
_diffrn_ambient_temperature      101(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    8.00   47.00   1.0000    2.3800
omega____ theta____ kappa____ phi______ frames
    -       21.4518   37.0000  150.0000 39

#__ type_ start__ end____ width___ exp.time_
  2 omega   27.00   90.00   1.0000    2.3800
omega____ theta____ kappa____ phi______ frames
    -       21.4518   37.0000   60.0000 63

#__ type_ start__ end____ width___ exp.time_
  3 omega    0.00   83.00   1.0000    2.3800
omega____ theta____ kappa____ phi______ frames
    -       21.4518   37.0000  -90.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega  -46.00   35.00   1.0000    2.3800
omega____ theta____ kappa____ phi______ frames
    -       21.4518  -77.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00    6.00   1.0000    2.3800
omega____ theta____ kappa____ phi______ frames
    -      -15.8268  -77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  -77.00  -51.00   1.0000    2.3800
omega____ theta____ kappa____ phi______ frames
    -      -15.8268  -77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  -51.00  -24.00   1.0000    2.3800
omega____ theta____ kappa____ phi______ frames
    -       20.9831  -37.0000  -60.0000 27
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0249018000
_diffrn_orient_matrix_UB_12      0.0378356000
_diffrn_orient_matrix_UB_13      -0.0025541000
_diffrn_orient_matrix_UB_21      0.0060300000
_diffrn_orient_matrix_UB_22      0.0023458000
_diffrn_orient_matrix_UB_23      -0.0383158000
_diffrn_orient_matrix_UB_31      -0.0351763000
_diffrn_orient_matrix_UB_32      -0.0263678000
_diffrn_orient_matrix_UB_33      -0.0071032000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_number_gt                13647
_reflns_number_total             17883
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.018(9)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         17883
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0495P)²+6.0826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0933
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N1-H1A
 0.9 with sigma of 0.02
 H1A-H1B
 1.55 with sigma of 0.02
 C7-H1A
 1.679 with sigma of 0.02
 C7-H1B
 2.164 with sigma of 0.02
 C62-H63B
 2 with sigma of 0.02
 C63-H62A
 2 with sigma of 0.02
 N4-C37 = N4-C49
 1.47 with sigma of 0.01
 C48A-C47
 1.53 with sigma of 0.01
 C44-C43
 1.53 with sigma of 0.01
 C66-C65 = C67-C66 = C68-C67
 1.53 with sigma of 0.01
 C68-C67
 1.5 with sigma of 0.01
 C23-H22A
 2 with sigma of 0.02
 C22-H23A
 2.067 with sigma of 0.02
 C24-H23A
 2.05 with sigma of 0.02
 C24-H23B
 1.844 with sigma of 0.02
 C23-H24A
 1.844 with sigma of 0.02
 C23-H24C
 2 with sigma of 0.02
 H1AD-H23A
 2 with sigma of 0.02
 C48A-H48D
 0.96 with sigma of 0.02
 C48A-H48F
 0.96 with sigma of 0.02
 C27-C26 = C27-C28
 1.53 with sigma of 0.01
 C1C-C18 = C1B-C17 = C20-C19
 1.53 with sigma of 0.01
 C31-C30 = C24-C23 = C36B-C35B = C36A-C35A = C35B-C34 = C34-C33
 1.53 with sigma of 0.01
 C48B-C47 = C48A-C47 = C52-C51 = C40-C39
 1.53 with sigma of 0.01
 C66-C65 = C60-C59 = C56-C55 = C54-C53
 1.53 with sigma of 0.01
 H67A-H26D
 2 with sigma of 0.02
 H67A-H26C
 2 with sigma of 0.02
 C48A-H48E
 0.95 with sigma of 0.02
3. Restrained angles
 H47D-C47-H47B
 fixed at 23 with sigma of 0.02
 H47A-C47-H48E
 fixed at 110 with sigma of 0.02
 C47-C48A-H48E
 fixed at 110 with sigma of 0.02
 C47-C48A-H48F
 fixed at 110 with sigma of 0.02
 C47-C48A-H48D
 fixed at 109 with sigma of 0.02
 C47-C48A-H48E
 fixed at 109 with sigma of 0.02
 C62-C63-H63B
 fixed at 108 with sigma of 0.02
 C63-C62-H62B
 fixed at 108 with sigma of 0.02
 C62-C63-H63B
 fixed at 109 with sigma of 0.02
 C67-C68-H68B
 fixed at 107 with sigma of 0.02
 C59-C60-H60B
 fixed at 110 with sigma of 0.02
 C59-C60-H60C
 fixed at 110 with sigma of 0.02
 C59-C60-H60A
 fixed at 110 with sigma of 0.02
 C67-C68-H68C
 fixed at 109 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C67: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C67 \\sim C66 \\sim C65: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C26 \\sim C25: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C25 \\sim C26: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Sof(H34C)=Sof(H34D)=1-FVAR(1)
 Sof(H34A)=Sof(H34B)=FVAR(1)
 Sof(H47C)=Sof(H47D)=Sof(C48B)=1-FVAR(2)
 Sof(H47A)=Sof(H47B)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=FVAR(2)
 Sof(O26A)=Sof(H26C)=Sof(H26D)=FVAR(3)
 Fixed Sof: C35B(0.5) H35A(0.5) H35B(0.5) C36B(0.5) H36A(0.5) H36B(0.5)
 H36C(0.5) C35A(0.5) H35C(0.5) H35D(0.5) C36A(0.5) H36D(0.5) H36E(0.5) H36F(0.5)
6.a Free rotating group:
 O26A(H26C,H26D), O1A(H1AC,H1AD)
6.b Ternary CH refined with riding coordinates:
 O5(H5), O6(H6), O4(H4)
6.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C1(H1C,H1D), C49(H49A,H49B), C45(H45A,H45B),
 C17(H17A,H17B), C41(H41A,H41B), C8(H8A,H8B), C50(H50A,H50B), C9(H9A,H9B),
 C10(H10A,H10B), C39(H39A,H39B), C38(H38A,H38B), C43(H43A,H43B), C14(H14A,H14B),
  C13(H13A,H13B), C31(H31A,H31B), C51(H51A,H51B), C37(H37A,H37B), C46(H46A,
 H46B), C42(H42A,H42B), C34(H34C,H34D), C34(H34A,H34B), C29(H29A,H29B),
 C15(H15A,H15B), C19(H19A,H19B), C16(H16A,H16B), C22(H22A,H22B), C18(H18A,H18B),
  C25(H25A,H25B), C33(H33A,H33B), C21(H21A,H21B), C26(H26A,H26B), C23(H23A,
 H23B), C47(H47C,H47D), C47(H47A,H47B), C1A(H1AA,H1AB), C30(H30A,H30B),
 C1B(H1BA,H1BB), C35B(H35A,H35B), C61(H61A,H61B), C63(H63A,H63B), C53(H53A,
 H53B), C62(H62A,H62B), C57(H57A,H57B), C54(H54A,H54B), C65(H65A,H65B),
 C55(H55A,H55B), C66(H66A,H66B), C59(H59A,H59B), C67(H67A,H67B), C35A(H35C,
 H35D), C58(H58A,H58B), C27(H27A,H27B)
6.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C40(H40A,H40B,H40C), C11(H11A,H11B,H11C), C32(H32A,H32B,
 H32C), C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C1C(H1CA,H1CB,H1CC), C64(H64A,
 H64B,H64C), C48B(H48A,H48B,H48C), C36B(H36A,H36B,H36C), C56(H56A,H56B,H56C),
 C20(H20A,H20B,H20C), C60(H60A,H60B,H60C), C24(H24A,H24B,H24C), C36A(H36D,H36E,
 H36F), C48A(H48D,H48E,H48F), C28(H28A,H28B,H28C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo1 Mo -0.82572(4) -0.16453(4) -0.41140(3) 0.01940(14) Uani 1 d . . . .
Mo2 Mo -0.68494(4) -0.32240(4) -0.41250(3) 0.02019(14) Uani 1 d . . . .
Mo5 Mo -0.80736(3) -0.16964(3) -0.09001(3) 0.01274(12) Uani 1 d . . . .
Mo4 Mo -0.66625(3) -0.32845(3) -0.09303(3) 0.01304(12) Uani 1 d . . . .
Mo6 Mo -0.88580(3) -0.08682(4) -0.24947(3) 0.01621(13) Uani 1 d . . . .
Mo3 Mo -0.60490(3) -0.40548(4) -0.25318(3) 0.01840(14) Uani 1 d . . . .
Cr1 Cr -0.74537(7) -0.24596(9) -0.25204(6) 0.00953(16) Uani 1 d . . . .
Br Br -0.56930(4) -0.08133(5) -0.25896(4) 0.02776(16) Uani 1 d . . . .
O3 O -0.7888(3) -0.2960(3) -0.1626(2) 0.0133(10) Uani 1 d . . . .
O2 O -0.7380(3) -0.3609(3) -0.2978(2) 0.0151(10) Uani 1 d . . . .
O5 O -0.7052(3) -0.1997(3) -0.3448(2) 0.0136(10) Uani 1 d . . . .
H5 H -0.6613 -0.1561 -0.3416 0.016 Uiso 1 calc . . R .
O9 O -0.6644(3) -0.4216(3) -0.1643(2) 0.0168(10) Uani 1 d . . . .
O23 O -0.8754(3) 0.0167(3) -0.2162(3) 0.0261(12) Uani 1 d . . . .
O1 O -0.8560(3) -0.2264(3) -0.2963(2) 0.0143(10) Uani 1 d . . . .
O20 O -0.7195(3) -0.3839(3) -0.0299(2) 0.0198(11) Uani 1 d . . . .
O19 O -0.5671(3) -0.3267(3) -0.0585(3) 0.0214(11) Uani 1 d . . . .
O12 O -0.8315(3) -0.0740(3) -0.3398(2) 0.0211(11) Uani 1 d . . . .
O17 O -0.5058(3) -0.4056(4) -0.2208(3) 0.0307(13) Uani 1 d . . . .
O16 O -0.7007(3) -0.4268(4) -0.4452(3) 0.0294(13) Uani 1 d . . . .
O11 O -0.8984(3) -0.1538(3) -0.1600(2) 0.0172(10) Uani 1 d . . . .
O21 O -0.7974(3) -0.0686(3) -0.0522(2) 0.0213(11) Uani 1 d . . . .
O24 O -0.9863(3) -0.0947(4) -0.2811(3) 0.0240(11) Uani 1 d . . . .
O6 O -0.7578(3) -0.1308(3) -0.2040(2) 0.0142(10) Uani 1 d . . . .
H6 H -0.7123 -0.0893 -0.2049 0.017 Uiso 1 calc . . R .
N1 N -0.9442(4) -0.4432(4) -0.2552(4) 0.0309(15) Uani 1 d . . D .
H1A H -0.944(3) -0.441(4) -0.3038(12) 0.037 Uiso 1 d . . DR .
H1B H -1.000(2) -0.427(4) -0.239(3) 0.037 Uiso 1 d . . DR .
O8 O -0.5951(3) -0.3397(3) -0.3422(2) 0.0204(11) Uani 1 d . . . .
O22 O -0.8575(3) -0.2296(3) -0.0277(2) 0.0200(11) Uani 1 d . . . .
O7 O -0.7960(3) -0.2838(3) -0.4310(3) 0.0240(12) Uani 1 d . . . .
O14 O -0.9264(3) -0.1730(4) -0.4425(3) 0.0301(12) Uani 1 d . . . .
C3 C -0.8540(4) -0.3586(4) -0.1727(3) 0.0184(13) Uani 1 d . . . .
H3A H -0.9020 -0.3371 -0.1491 0.022 Uiso 1 calc . . R .
H3B H -0.8373 -0.4125 -0.1484 0.022 Uiso 1 calc . . R .
C2 C -0.8070(4) -0.4178(4) -0.2932(3) 0.0206(13) Uani 1 d . . . .
H2A H -0.7893 -0.4705 -0.2677 0.025 Uiso 1 calc . . R .
H2B H -0.8264 -0.4340 -0.3426 0.025 Uiso 1 calc . . R .
C1 C -0.9139(4) -0.2978(4) -0.2936(4) 0.0192(13) Uani 1 d . . . .
H1C H -0.9316 -0.3140 -0.3434 0.023 Uiso 1 calc . . R .
H1D H -0.9618 -0.2784 -0.2686 0.023 Uiso 1 calc . . R .
O10 O -0.6965(3) -0.2100(3) -0.0743(2) 0.0136(10) Uani 1 d . . . .
O4 O -0.6361(3) -0.2708(3) -0.2063(2) 0.0134(10) Uani 1 d . . . .
H4 H -0.5943 -0.2251 -0.2073 0.016 Uiso 1 calc . . R .
C7 C -0.8774(4) -0.3779(4) -0.2536(3) 0.0174(13) Uani 1 d . . D U
O13 O -0.7775(3) -0.1099(3) -0.4788(3) 0.0287(13) Uani 1 d . . . .
O15 O -0.6347(3) -0.2687(4) -0.4791(3) 0.0301(13) Uani 1 d . . . .
O18 O -0.6212(3) -0.5074(4) -0.2880(3) 0.0292(13) Uani 1 d . . . .
N2 N -0.4989(4) -0.0771(5) 0.0076(4) 0.0289(14) Uani 1 d . . . .
C49 C -1.0603(4) -0.0082(5) 0.0067(4) 0.0267(16) Uani 1 d . . D .
H49A H -1.1112 -0.0388 0.0144 0.032 Uiso 1 calc . . R .
H49B H -1.0575 0.0408 0.0403 0.032 Uiso 1 calc . . R .
C45 C -0.9852(4) 0.0759(4) -0.0852(4) 0.0243(15) Uani 1 d . . . .
H45A H -0.9399 0.0350 -0.0825 0.029 Uiso 1 calc . . R .
H45B H -0.9896 0.0988 -0.1349 0.029 Uiso 1 calc . . R .
C17 C -0.5704(5) -0.1103(5) 0.0489(4) 0.040(2) Uani 1 d . . D .
H17A H -0.6152 -0.1230 0.0134 0.048 Uiso 1 calc . . R .
H17B H -0.5543 -0.1649 0.0723 0.048 Uiso 1 calc . . R .
C41 C -1.1381(4) 0.0867(5) -0.0763(4) 0.0302(16) Uani 1 d . . . .
H41A H -1.1300 0.1324 -0.0398 0.036 Uiso 1 calc . . R .
H41B H -1.1861 0.0537 -0.0636 0.036 Uiso 1 calc . . R .
C8 C -0.4834(4) -0.1432(5) -0.0535(4) 0.0321(17) Uani 1 d . . . .
H8A H -0.4745 -0.1998 -0.0310 0.039 Uiso 1 calc . . R .
H8B H -0.5327 -0.1472 -0.0854 0.039 Uiso 1 calc . . R .
N4 N -1.0644(3) 0.0267(3) -0.0703(3) 0.0239(12) Uani 1 d . . D .
C50 C -0.9900(5) -0.0687(6) 0.0272(4) 0.0382(19) Uani 1 d . . . .
H50A H -0.9977 -0.1233 0.0010 0.046 Uiso 1 calc . . R .
H50B H -0.9390 -0.0430 0.0125 0.046 Uiso 1 calc . . R .
C9 C -0.4116(5) -0.1236(5) -0.1009(4) 0.0345(18) Uani 1 d . . . .
H9A H -0.3627 -0.1124 -0.0698 0.041 Uiso 1 calc . . R .
H9B H -0.4233 -0.0723 -0.1307 0.041 Uiso 1 calc . . R .
C10 C -0.3974(5) -0.2022(5) -0.1508(4) 0.0360(18) Uani 1 d . . . .
H10A H -0.3625 -0.1844 -0.1897 0.043 Uiso 1 calc . . R .
H10B H -0.4496 -0.2202 -0.1736 0.043 Uiso 1 calc . . R .
N3 N -1.0446(5) 0.0855(5) -0.4290(4) 0.049(2) Uani 1 d . . . .
C39 C -1.1479(4) -0.1730(5) -0.1825(4) 0.0338(17) Uani 1 d . . D .
H39A H -1.2030 -0.1944 -0.1938 0.041 Uiso 1 calc . . R .
H39B H -1.1268 -0.1512 -0.2279 0.041 Uiso 1 calc . . R .
C38 C -1.1526(4) -0.0978(5) -0.1285(4) 0.0330(18) Uani 1 d . . . .
H38A H -1.1619 -0.1201 -0.0797 0.040 Uiso 1 calc . . R .
H38B H -1.1981 -0.0601 -0.1433 0.040 Uiso 1 calc . . R .
C12 C -0.2413(4) -0.0983(5) 0.0976(4) 0.0359(18) Uani 1 d . . . .
H12A H -0.2572 -0.0447 0.0738 0.054 Uiso 1 calc . . GR .
H12B H -0.2281 -0.1405 0.0611 0.054 Uiso 1 calc . . GR .
H12C H -0.1942 -0.0885 0.1303 0.054 Uiso 1 calc . . GR .
C40 C -1.0952(5) -0.2476(5) -0.1556(5) 0.046(2) Uani 1 d . . D .
H40A H -1.0945 -0.2915 -0.1930 0.069 Uiso 1 calc . . GR .
H40B H -1.1171 -0.2717 -0.1120 0.069 Uiso 1 calc . . GR .
H40C H -1.0404 -0.2273 -0.1445 0.069 Uiso 1 calc . . GR .
C43 C -1.2336(5) 0.1854(6) -0.1496(4) 0.045(2) Uani 1 d . . D .
H43A H -1.2311 0.2202 -0.1050 0.054 Uiso 1 calc . . R .
H43B H -1.2352 0.2250 -0.1912 0.054 Uiso 1 calc . . R .
C11 C -0.3577(6) -0.2805(6) -0.1102(5) 0.046(2) Uani 1 d . . . .
H11A H -0.3947 -0.3029 -0.0754 0.068 Uiso 1 calc . . GR .
H11B H -0.3076 -0.2625 -0.0847 0.068 Uiso 1 calc . . GR .
H11C H -0.3460 -0.3251 -0.1451 0.068 Uiso 1 calc . . GR .
C14 C -0.5964(4) 0.0176(5) -0.0751(4) 0.0332(17) Uani 1 d . . . .
H14A H -0.5939 -0.0250 -0.1142 0.040 Uiso 1 calc . . R .
H14B H -0.6433 0.0039 -0.0465 0.040 Uiso 1 calc . . R .
C13 C -0.5177(4) 0.0126(5) -0.0254(4) 0.0330(17) Uani 1 d . . . .
H13A H -0.4718 0.0304 -0.0538 0.040 Uiso 1 calc . . R .
H13B H -0.5220 0.0540 0.0145 0.040 Uiso 1 calc . . R .
C31 C -0.9240(6) 0.2217(6) -0.2845(4) 0.046(2) Uani 1 d . . D .
H31A H -0.8803 0.1814 -0.2703 0.055 Uiso 1 calc . . R .
H31B H -0.9674 0.2148 -0.2504 0.055 Uiso 1 calc . . R .
C51 C -0.9843(5) -0.0858(7) 0.1083(5) 0.053(2) Uani 1 d . . D .
H51A H -0.9798 -0.0302 0.1334 0.064 Uiso 1 calc . . R .
H51B H -1.0354 -0.1124 0.1216 0.064 Uiso 1 calc . . R .
C37 C -1.0715(4) -0.0452(4) -0.1266(4) 0.0283(16) Uani 1 d . . D .
H37A H -1.0262 -0.0853 -0.1172 0.034 Uiso 1 calc . . R .
H37B H -1.0653 -0.0201 -0.1749 0.034 Uiso 1 calc . . R .
C46 C -0.9658(4) 0.1498(5) -0.0327(4) 0.0303(16) Uani 1 d B . . .
H46A H -0.9525 0.1267 0.0161 0.036 Uiso 1 calc . . R .
H46B H -1.0135 0.1871 -0.0299 0.036 Uiso 1 calc . . R .
C42 C -1.1564(5) 0.1294(5) -0.1512(4) 0.0399(19) Uani 1 d . . . .
H42A H -1.1103 0.1654 -0.1638 0.048 Uiso 1 calc . . R .
H42B H -1.1641 0.0848 -0.1887 0.048 Uiso 1 calc . . R .
C34 C -1.1669(7) 0.1382(8) -0.3588(5) 0.068(3) Uani 1 d . . D .
H34C H -1.1306 0.1581 -0.3184 0.081 Uiso 0.2(3) calc A 2 R .
H34D H -1.1802 0.0779 -0.3492 0.081 Uiso 0.2(3) calc A 2 R .
H34A H -1.1989 0.0852 -0.3565 0.081 Uiso 0.8(3) calc A 1 R .
H34B H -1.1299 0.1417 -0.3155 0.081 Uiso 0.8(3) calc A 1 R .
C29 C -0.9848(6) 0.1056(5) -0.3658(5) 0.050(2) Uani 1 d . . . .
H29A H -0.9368 0.0690 -0.3698 0.060 Uiso 1 calc . . R .
H29B H -1.0098 0.0905 -0.3203 0.060 Uiso 1 calc . . R .
C15 C -0.3122(4) -0.1322(5) 0.1414(4) 0.0327(17) Uani 1 d . . . .
H15A H -0.3242 -0.0901 0.1791 0.039 Uiso 1 calc . . R .
H15B H -0.2955 -0.1859 0.1658 0.039 Uiso 1 calc . . R .
C19 C -0.6742(6) -0.0932(8) 0.1427(6) 0.070(3) Uani 1 d . . D .
H19A H -0.7172 -0.1055 0.1055 0.084 Uiso 1 calc . . R .
H19B H -0.6566 -0.1481 0.1647 0.084 Uiso 1 calc . . R .
C16 C -0.4245(4) -0.0653(5) 0.0585(4) 0.0290(16) Uani 1 d . . . .
H16A H -0.4382 -0.0257 0.0976 0.035 Uiso 1 calc . . R .
H16B H -0.3817 -0.0380 0.0313 0.035 Uiso 1 calc . . R .
C22 C -1.1324(6) -0.0440(6) -0.4763(6) 0.061(3) Uani 1 d . . D .
H22A H -1.1845 -0.0199 -0.4626 0.073 Uiso 1 calc . . DR .
H22B H -1.1219 -0.0224 -0.5250 0.073 Uiso 1 calc . . R .
C18 C -0.6072(5) 0.1066(6) -0.1079(5) 0.045(2) Uani 1 d . . D .
H18A H -0.6189 0.1475 -0.0692 0.054 Uiso 1 calc . . R .
H18B H -0.6541 0.1059 -0.1429 0.054 Uiso 1 calc . . R .
C25 C -1.0058(6) 0.1011(7) -0.5017(5) 0.053(3) Uani 1 d . . . .
H25A H -0.9967 0.1631 -0.5070 0.064 Uiso 1 calc . . R .
H25B H -1.0445 0.0832 -0.5411 0.064 Uiso 1 calc . . R .
C32 C -0.8910(6) 0.3155(6) -0.2799(5) 0.055(2) Uani 1 d . . . .
H32A H -0.8440 0.3206 -0.3093 0.083 Uiso 1 calc . . GR .
H32B H -0.8754 0.3292 -0.2296 0.083 Uiso 1 calc . . GR .
H32C H -0.9329 0.3551 -0.2977 0.083 Uiso 1 calc . . GR .
C33 C -1.1199(6) 0.1416(7) -0.4290(4) 0.067(3) Uani 1 d C . D .
H33A H -1.1566 0.1243 -0.4700 0.080 Uiso 1 calc . . R .
H33B H -1.1038 0.2015 -0.4374 0.080 Uiso 1 calc . . R .
C21 C -1.0656(5) -0.0105(5) -0.4228(5) 0.043(2) Uani 1 d . . . .
H21A H -1.0162 -0.0440 -0.4295 0.052 Uiso 1 calc . . R .
H21B H -1.0822 -0.0214 -0.3731 0.052 Uiso 1 calc . . R .
C26 C -0.9249(7) 0.0541(7) -0.5114(6) 0.081(4) Uani 1 d . . D .
H26A H -0.8816 0.0863 -0.4849 0.098 Uiso 1 calc . . R .
H26B H -0.9279 -0.0028 -0.4886 0.098 Uiso 1 calc . . R .
C23 C -1.1402(7) -0.1413(7) -0.4800(7) 0.094(4) Uani 1 d . . D .
H23A H -1.1924 -0.1550 -0.5051 0.112 Uiso 1 calc . . DR .
H23B H -1.0975 -0.1630 -0.5104 0.112 Uiso 1 calc . . DR .
C47 C -0.8930(5) 0.2033(5) -0.0586(5) 0.043(2) Uani 1 d . . D .
H47C H -0.9097 0.2302 -0.1053 0.052 Uiso 0.58(4) calc B 2 R .
H47D H -0.8823 0.2499 -0.0234 0.052 Uiso 0.58(4) calc B 2 R .
H47A H -0.8957 0.2632 -0.0420 0.052 Uiso 0.42(4) calc B 1 R .
H47B H -0.8909 0.2023 -0.1118 0.052 Uiso 0.42(4) calc B 1 R .
C1A C -0.3901(5) -0.1490(5) 0.0933(5) 0.0373(18) Uani 1 d . . . .
H1AA H -0.3779 -0.1899 0.0548 0.045 Uiso 1 calc . . R .
H1AB H -0.4312 -0.1751 0.1231 0.045 Uiso 1 calc . . R .
C30 C -0.9568(8) 0.2007(6) -0.3611(5) 0.069(3) Uani 1 d . . D .
H30A H -0.9144 0.2107 -0.3957 0.083 Uiso 1 calc . . R .
H30B H -1.0027 0.2387 -0.3743 0.083 Uiso 1 calc . . R .
C44 C -1.3119(5) 0.1319(7) -0.1522(5) 0.064(3) Uani 1 d . . D .
H44A H -1.3155 0.1003 -0.1069 0.095 Uiso 1 calc . . GR .
H44B H -1.3113 0.0916 -0.1925 0.095 Uiso 1 calc . . GR .
H44C H -1.3584 0.1699 -0.1589 0.095 Uiso 1 calc . . GR .
N5 N -0.4387(5) -0.4856(7) -0.4897(5) 0.064(3) Uani 1 d . . . .
C1B C -0.6022(5) -0.0513(6) 0.1065(5) 0.054(3) Uani 1 d . . D .
H1BA H -0.6195 0.0035 0.0842 0.065 Uiso 1 calc . . R .
H1BB H -0.5588 -0.0391 0.1435 0.065 Uiso 1 calc . . R .
C52 C -0.9155(7) -0.1422(7) 0.1368(6) 0.078(3) Uani 1 d . . D .
H52A H -0.9175 -0.1970 0.1113 0.118 Uiso 1 calc . . GR .
H52B H -0.9205 -0.1521 0.1885 0.118 Uiso 1 calc . . GR .
H52C H -0.8641 -0.1140 0.1290 0.118 Uiso 1 calc . . GR .
C35B C -1.2473(9) 0.1920(10) -0.3583(12) 0.051(5) Uiso 0.50 d C 2 D .
H35A H -1.2811 0.1796 -0.4025 0.061 Uiso 0.50 calc C 2 R .
H35B H -1.2779 0.1759 -0.3161 0.061 Uiso 0.50 calc C 2 R .
C1C C -0.5332(6) 0.1375(7) -0.1464(6) 0.074(3) Uani 1 d . . D .
H1CA H -0.5439 0.1941 -0.1671 0.111 Uiso 1 calc . . GR .
H1CB H -0.5214 0.0974 -0.1849 0.111 Uiso 1 calc . . GR .
H1CC H -0.4870 0.1407 -0.1117 0.111 Uiso 1 calc . . GR .
C61 C -0.3767(6) -0.4792(8) -0.5481(6) 0.068(3) Uani 1 d . . . .
H61A H -0.3858 -0.5279 -0.5815 0.082 Uiso 1 calc . . R .
H61B H -0.3227 -0.4868 -0.5243 0.082 Uiso 1 calc . . R .
C63 C -0.2992(7) -0.3962(9) -0.6388(8) 0.086(4) Uani 1 d . . D .
H63A H -0.2957 -0.4516 -0.6641 0.103 Uiso 1 calc . . R .
H63B H -0.2511 -0.3909 -0.6055 0.103 Uiso 1 calc . . DR .
C53 C -0.5233(8) -0.4599(8) -0.5214(7) 0.082(4) Uiso 1 d . . D .
H53A H -0.5604 -0.4565 -0.4815 0.099 Uiso 1 calc . . R .
H53B H -0.5198 -0.4023 -0.5428 0.099 Uiso 1 calc . . R .
C62 C -0.3748(6) -0.3959(8) -0.5946(6) 0.074(3) Uani 1 d . . D .
H62A H -0.4234 -0.3930 -0.6275 0.089 Uiso 1 calc . . DR .
H62B H -0.3743 -0.3452 -0.5628 0.089 Uiso 1 calc . . R .
C57 C -0.4298(7) -0.5738(9) -0.4586(7) 0.083(4) Uani 1 d . . . .
H57A H -0.3718 -0.5841 -0.4476 0.099 Uiso 1 calc . . R .
H57B H -0.4476 -0.6150 -0.4966 0.099 Uiso 1 calc . . R .
C54 C -0.5594(7) -0.5214(10) -0.5794(7) 0.106(5) Uani 1 d . . D .
H54A H -0.5778 -0.5745 -0.5564 0.127 Uiso 1 calc . . R .
H54B H -0.5184 -0.5365 -0.6140 0.127 Uiso 1 calc . . R .
C65 C -0.4272(7) -0.4177(8) -0.4299(7) 0.090(4) Uani 1 d . . D .
H65A H -0.4394 -0.3608 -0.4508 0.108 Uiso 1 calc . . R .
H65B H -0.4662 -0.4288 -0.3925 0.108 Uiso 1 calc . . R .
C64 C -0.2986(9) -0.3203(11) -0.6973(9) 0.122(6) Uani 1 d . . . .
H64A H -0.2620 -0.2751 -0.6797 0.183 Uiso 1 calc . . GR .
H64B H -0.3530 -0.2971 -0.7049 0.183 Uiso 1 calc . . GR .
H64C H -0.2803 -0.3425 -0.7430 0.183 Uiso 1 calc . . GR .
C48B C -0.8139(7) 0.1558(9) -0.0684(9) 0.036(5) Uiso 0.58(4) d B 2 D U
H48A H -0.8230 0.1094 -0.1032 0.054 Uiso 0.58 calc . . GR .
H48B H -0.7942 0.1321 -0.0219 0.054 Uiso 0.58 calc . . GR .
H48C H -0.7740 0.1954 -0.0862 0.054 Uiso 0.58 calc . . GR .
C36B C -1.2270(14) 0.2904(11) -0.3550(12) 0.062(6) Uiso 0.50 d C 2 D .
H36A H -1.2035 0.3079 -0.4000 0.092 Uiso 0.50 calc C 2 GR .
H36B H -1.1885 0.3014 -0.3144 0.092 Uiso 0.50 calc C 2 GR .
H36C H -1.2763 0.3229 -0.3484 0.092 Uiso 0.50 calc C 2 GR .
C56 C -0.6673(8) -0.5405(9) -0.6751(6) 0.099(5) Uani 1 d . . D .
H56A H -0.6329 -0.5432 -0.7163 0.149 Uiso 1 calc . . GR .
H56B H -0.7214 -0.5220 -0.6915 0.149 Uiso 1 calc . . GR .
H56C H -0.6703 -0.5970 -0.6528 0.149 Uiso 1 calc . . GR .
C20 C -0.7079(8) -0.0361(8) 0.2008(6) 0.094(4) Uani 1 d . . D .
H20A H -0.7323 0.0147 0.1782 0.141 Uiso 1 calc . . GR .
H20B H -0.6642 -0.0189 0.2351 0.141 Uiso 1 calc . . GR .
H20C H -0.7486 -0.0676 0.2263 0.141 Uiso 1 calc . . GR .
C55 C -0.6315(7) -0.4760(9) -0.6192(7) 0.091(4) Uani 1 d . . D .
H55A H -0.6723 -0.4597 -0.5846 0.109 Uiso 1 calc . . R .
H55B H -0.6133 -0.4238 -0.6435 0.109 Uiso 1 calc . . R .
C66 C -0.3417(8) -0.4163(10) -0.3942(6) 0.106(5) Uani 1 d . . D .
H66A H -0.3041 -0.3961 -0.4301 0.127 Uiso 1 calc . . R .
H66B H -0.3263 -0.4754 -0.3809 0.127 Uiso 1 calc . . R .
C59 C -0.4674(10) -0.6893(11) -0.3720(8) 0.125(6) Uiso 1 d . . D .
H59A H -0.4108 -0.7071 -0.3764 0.150 Uiso 1 calc . . R .
H59B H -0.5009 -0.7225 -0.4075 0.150 Uiso 1 calc . . R .
C67 C -0.3312(10) -0.3586(11) -0.3249(8) 0.131(6) Uiso 1 d . . D .
H67A H -0.3413 -0.2985 -0.3388 0.157 Uiso 1 calc . . DR .
H67B H -0.3720 -0.3752 -0.2905 0.157 Uiso 1 calc . . R .
C60 C -0.4931(11) -0.7115(12) -0.2952(9) 0.148(7) Uiso 1 d . . D .
H60A H -0.4955 -0.7736 -0.2897 0.222 Uiso 1 calc . . GR .
H60B H -0.5462 -0.6869 -0.2879 0.222 Uiso 1 calc . . GR .
H60C H -0.4538 -0.6879 -0.2595 0.222 Uiso 1 calc . . GR .
C24 C -1.1350(9) -0.1896(13) -0.4104(9) 0.162(8) Uani 1 d . . D .
H24A H -1.1545 -0.2479 -0.4186 0.243 Uiso 1 calc . . DGR .
H24B H -1.1682 -0.1612 -0.3754 0.243 Uiso 1 calc . . GR .
H24C H -1.0790 -0.1912 -0.3916 0.243 Uiso 1 calc . . DGR .
C35A C -1.2222(14) 0.2179(13) -0.3651(14) 0.063(6) Uiso 0.50 d C 1 D .
H35C H -1.2646 0.2116 -0.3300 0.076 Uiso 0.50 calc C 1 R .
H35D H -1.2492 0.2179 -0.4139 0.076 Uiso 0.50 calc C 1 R .
C36A C -1.1814(15) 0.3066(13) -0.3526(14) 0.071(7) Uiso 0.50 d C 1 D .
H36D H -1.2129 0.3405 -0.3198 0.107 Uiso 0.50 calc C 1 GR .
H36E H -1.1788 0.3364 -0.3988 0.107 Uiso 0.50 calc C 1 GR .
H36F H -1.1269 0.2985 -0.3313 0.107 Uiso 0.50 calc C 1 GR .
C48A C -0.8193(16) 0.155(2) -0.021(2) 0.098(14) Uiso 0.42(4) d B 1 D .
H48D H -0.8270 0.1502 0.0304 0.147 Uiso 0.42(4) calc B 1 DGR .
H48E H -0.7700 0.1874 -0.0290 0.147 Uiso 0.42(4) calc B 1 DGR .
H48F H -0.8150 0.0983 -0.0425 0.147 Uiso 0.42(4) calc B 1 DGR .
C28 C -0.9475(11) -0.0442(11) -0.6054(11) 0.161(8) Uiso 1 d . . D .
H28A H -0.9330 -0.0674 -0.6520 0.241 Uiso 1 calc . . GR .
H28B H -1.0055 -0.0334 -0.6065 0.241 Uiso 1 calc . . GR .
H28C H -0.9331 -0.0852 -0.5671 0.241 Uiso 1 calc . . GR .
O26A O -0.4685(8) -0.2180(10) -0.3739(8) 0.045(5) Uiso 0.409(17) d D 1 . .
H26C H -0.496 -0.250 -0.365 0.068 Uiso 0.409(17) d D 1 DG .
H26D H -0.4611 -0.2325 -0.3289 0.068 Uiso 0.409(17) d D 1 DG .
C58 C -0.4749(8) -0.5949(10) -0.3904(7) 0.094(4) Uiso 1 d . . . .
H58A H -0.4524 -0.5605 -0.3495 0.112 Uiso 1 calc . . R .
H58B H -0.5324 -0.5799 -0.3984 0.112 Uiso 1 calc . . R .
O1A O -1.3034(8) -0.1025(8) -0.5915(7) 0.141(4) Uiso 1 d . . . .
H1AC H -1.30186 -0.04922 -0.58185 0.211 Uiso 1 d . . G .
H1AD H -1.32677 -0.10978 -0.63761 0.211 Uiso 1 d . . DG .
C68 C -0.2456(11) -0.3654(17) -0.2862(12) 0.203(10) Uiso 1 d . . D .
H68A H -0.2227 -0.4217 -0.2955 0.305 Uiso 1 calc . . GR .
H68B H -0.2500 -0.3577 -0.2342 0.305 Uiso 1 calc . . GR .
H68C H -0.2106 -0.3211 -0.3048 0.305 Uiso 1 calc . . GR .
C27 C -0.9008(9) 0.0420(10) -0.5904(7) 0.110(5) Uiso 1 d . . D .
H27A H -0.8420 0.0355 -0.5940 0.132 Uiso 1 calc . . R .
H27B H -0.9209 0.0888 -0.6223 0.132 Uiso 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 O5 2.321(4) . ?
Mo1 O1 2.374(4) . ?
Mo1 O12 1.912(5) . ?
Mo1 O7 1.933(5) . ?
Mo1 O14 1.715(5) . ?
Mo1 O13 1.710(5) . ?
Mo2 O2 2.373(4) . ?
Mo2 O5 2.285(5) . ?
Mo2 O16 1.725(6) . ?
Mo2 O8 1.914(5) . ?
Mo2 O7 1.921(5) . ?
Mo2 O15 1.708(5) . ?
Mo5 O3 2.376(4) . ?
Mo5 O11 1.923(4) . ?
Mo5 O21 1.703(5) . ?
Mo5 O6 2.340(4) . ?
Mo5 O22 1.701(5) . ?
Mo5 O10 1.920(4) . ?
Mo4 O3 2.365(4) . ?
Mo4 O9 1.932(5) . ?
Mo4 O20 1.703(4) . ?
Mo4 O19 1.706(4) . ?
Mo4 O10 1.921(4) . ?
Mo4 O4 2.318(4) . ?
Mo6 O23 1.707(5) . ?
Mo6 O1 2.367(5) . ?
Mo6 O12 1.914(4) . ?
Mo6 O11 1.944(4) . ?
Mo6 O24 1.714(5) . ?
Mo6 O6 2.308(4) . ?
Mo3 O2 2.381(4) . ?
Mo3 O9 1.943(4) . ?
Mo3 O17 1.692(5) . ?
Mo3 O8 1.923(5) . ?
Mo3 O4 2.304(5) . ?
Mo3 O18 1.705(6) . ?
Cr1 O3 1.963(5) . ?
Cr1 O2 1.958(5) . ?
Cr1 O5 1.972(4) . ?
Cr1 O1 1.963(4) . ?
Cr1 O6 1.988(4) . ?
Cr1 O4 1.967(4) . ?
O3 C3 1.440(7) . ?
O2 C2 1.430(7) . ?
O5 H5 0.9800 . ?
O1 C1 1.449(7) . ?
O6 H6 0.9800 . ?
N1 H1A 0.88(2) . ?
N1 H1B 1.00(4) . ?
N1 C7 1.481(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C7 1.530(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C7 1.517(8) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C7 1.534(9) . ?
O4 H4 0.9800 . ?
N2 C17 1.508(9) . ?
N2 C8 1.536(9) . ?
N2 C13 1.527(10) . ?
N2 C16 1.502(8) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 N4 1.498(7) . ?
C49 C50 1.509(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 N4 1.532(8) . ?
C45 C46 1.507(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C1B 1.499(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 N4 1.514(8) . ?
C41 C42 1.530(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.519(10) . ?
N4 C37 1.506(7) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.496(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.534(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.538(11) . ?
N3 C29 1.503(9) . ?
N3 C25 1.512(13) . ?
N3 C33 1.501(11) . ?
N3 C21 1.519(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.520(10) . ?
C39 C40 1.500(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.548(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C15 1.528(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.527(11) . ?
C43 C44 1.517(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.534(9) . ?
C14 C18 1.498(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.538(12) . ?
C31 C30 1.502(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.491(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.537(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C34 H34C 0.9700 . ?
C34 H34D 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.523(9) . ?
C34 C35B 1.551(10) . ?
C34 C35A 1.52(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.531(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C1A 1.527(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C1B 1.518(12) . ?
C19 C20 1.499(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C1A 1.528(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.514(10) . ?
C22 C23 1.502(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C1C 1.502(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.522(14) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.520(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.466(8) . ?
C47 H47C 0.9700 . ?
C47 H47D 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48B 1.501(9) . ?
C47 C48A 1.538(8) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
N5 C61 1.505(12) . ?
N5 C53 1.520(13) . ?
N5 C57 1.474(16) . ?
N5 C65 1.511(12) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C35B H35A 0.9700 . ?
C35B H35B 0.9700 . ?
C35B C36B 1.547(10) . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.536(16) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C62 1.506(12) . ?
C63 C64 1.58(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.513(9) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.508(15) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.520(17) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.509(7) . ?
C64 H64A 0.9623 . ?
C64 H64B 0.9622 . ?
C64 H64C 0.9622 . ?
C48B H48A 0.9600 . ?
C48B H48B 0.9600 . ?
C48B H48C 0.9600 . ?
C36B H36A 0.9600 . ?
C36B H36B 0.9600 . ?
C36B H36C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56 C55 1.516(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.542(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.516(10) . ?
C59 C58 1.49(2) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.535(7) . ?
C60 H60A 0.9604 . ?
C60 H60B 0.9604 . ?
C60 H60C 0.9604 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C36A 1.529(11) . ?
C36A H36D 0.9601 . ?
C36A H36E 0.9601 . ?
C36A H36F 0.9601 . ?
C48A H48D 0.9622 . ?
C48A H48E 0.9620 . ?
C48A H48F 0.9618 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C27 1.545(10) . ?
O26A H26C 0.6793 . ?
O26A H26D 0.8508 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
O1A H1AC 0.8665 . ?
O1A H1AD 0.9100 . ?
C68 H68A 0.9602 . ?
C68 H68B 0.9602 . ?
C68 H68C 0.9602 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mo1 O1 69.79(15) . . ?
O12 Mo1 O5 83.26(18) . . ?
O12 Mo1 O1 70.76(18) . . ?
O12 Mo1 O7 146.8(2) . . ?
O7 Mo1 O5 70.25(18) . . ?
O7 Mo1 O1 81.24(19) . . ?
O14 Mo1 O5 157.9(2) . . ?
O14 Mo1 O1 91.3(2) . . ?
O14 Mo1 O12 101.6(2) . . ?
O14 Mo1 O7 96.4(2) . . ?
O13 Mo1 O5 94.6(2) . . ?
O13 Mo1 O1 162.3(2) . . ?
O13 Mo1 O12 99.9(2) . . ?
O13 Mo1 O7 101.8(2) . . ?
O13 Mo1 O14 105.6(3) . . ?
O5 Mo2 O2 70.27(16) . . ?
O16 Mo2 O2 91.0(2) . . ?
O16 Mo2 O5 158.4(2) . . ?
O16 Mo2 O8 101.4(2) . . ?
O16 Mo2 O7 95.9(2) . . ?
O8 Mo2 O2 71.30(17) . . ?
O8 Mo2 O5 83.19(18) . . ?
O8 Mo2 O7 147.55(19) . . ?
O7 Mo2 O2 81.24(18) . . ?
O7 Mo2 O5 71.26(19) . . ?
O15 Mo2 O2 162.3(2) . . ?
O15 Mo2 O5 94.1(2) . . ?
O15 Mo2 O16 105.8(2) . . ?
O15 Mo2 O8 99.3(2) . . ?
O15 Mo2 O7 102.1(2) . . ?
O11 Mo5 O3 81.43(18) . . ?
O11 Mo5 O6 70.73(17) . . ?
O21 Mo5 O3 163.20(18) . . ?
O21 Mo5 O11 102.0(2) . . ?
O21 Mo5 O6 95.47(19) . . ?
O21 Mo5 O10 99.4(2) . . ?
O6 Mo5 O3 69.90(15) . . ?
O22 Mo5 O3 90.4(2) . . ?
O22 Mo5 O11 97.4(2) . . ?
O22 Mo5 O21 105.3(2) . . ?
O22 Mo5 O6 157.97(19) . . ?
O22 Mo5 O10 102.0(2) . . ?
O10 Mo5 O3 70.96(17) . . ?
O10 Mo5 O11 146.10(19) . . ?
O10 Mo5 O6 81.34(17) . . ?
O9 Mo4 O3 80.70(17) . . ?
O9 Mo4 O4 71.05(18) . . ?
O20 Mo4 O3 91.13(19) . . ?
O20 Mo4 O9 96.2(2) . . ?
O20 Mo4 O19 105.4(2) . . ?
O20 Mo4 O10 102.2(2) . . ?
O20 Mo4 O4 158.21(19) . . ?
O19 Mo4 O3 162.6(2) . . ?
O19 Mo4 O9 102.2(2) . . ?
O19 Mo4 O10 99.6(2) . . ?
O19 Mo4 O4 94.71(19) . . ?
O10 Mo4 O3 71.20(17) . . ?
O10 Mo4 O9 146.48(19) . . ?
O10 Mo4 O4 82.15(17) . . ?
O4 Mo4 O3 69.82(15) . . ?
O23 Mo6 O1 162.4(2) . . ?
O23 Mo6 O12 99.6(2) . . ?
O23 Mo6 O11 102.1(2) . . ?
O23 Mo6 O24 105.1(3) . . ?
O23 Mo6 O6 94.3(2) . . ?
O12 Mo6 O1 70.88(19) . . ?
O12 Mo6 O11 147.7(2) . . ?
O12 Mo6 O6 83.61(18) . . ?
O11 Mo6 O1 81.61(18) . . ?
O11 Mo6 O6 71.13(17) . . ?
O24 Mo6 O1 91.5(2) . . ?
O24 Mo6 O12 101.2(2) . . ?
O24 Mo6 O11 96.0(2) . . ?
O24 Mo6 O6 158.8(2) . . ?
O6 Mo6 O1 70.46(15) . . ?
O9 Mo3 O2 80.54(17) . . ?
O9 Mo3 O4 71.18(18) . . ?
O17 Mo3 O2 163.3(2) . . ?
O17 Mo3 O9 102.6(2) . . ?
O17 Mo3 O8 100.1(2) . . ?
O17 Mo3 O4 95.6(2) . . ?
O17 Mo3 O18 104.8(3) . . ?
O8 Mo3 O2 70.97(17) . . ?
O8 Mo3 O9 146.52(19) . . ?
O8 Mo3 O4 82.48(18) . . ?
O4 Mo3 O2 69.71(15) . . ?
O18 Mo3 O2 90.9(2) . . ?
O18 Mo3 O9 96.7(2) . . ?
O18 Mo3 O8 100.8(2) . . ?
O18 Mo3 O4 158.3(2) . . ?
O3 Cr1 O5 177.2(2) . . ?
O3 Cr1 O1 92.14(18) . . ?
O3 Cr1 O6 86.28(18) . . ?
O3 Cr1 O4 86.00(18) . . ?
O2 Cr1 O3 91.82(19) . . ?
O2 Cr1 O5 86.06(19) . . ?
O2 Cr1 O1 92.2(2) . . ?
O2 Cr1 O6 177.4(2) . . ?
O2 Cr1 O4 86.07(19) . . ?
O5 Cr1 O6 95.79(19) . . ?
O1 Cr1 O5 86.09(18) . . ?
O1 Cr1 O6 86.10(19) . . ?
O1 Cr1 O4 177.4(2) . . ?
O4 Cr1 O5 95.70(18) . . ?
O4 Cr1 O6 95.59(19) . . ?
Mo4 O3 Mo5 90.15(15) . . ?
Cr1 O3 Mo5 101.66(19) . . ?
Cr1 O3 Mo4 101.29(18) . . ?
C3 O3 Mo5 120.2(4) . . ?
C3 O3 Mo4 121.8(4) . . ?
C3 O3 Cr1 116.8(4) . . ?
Mo2 O2 Mo3 90.26(15) . . ?
Cr1 O2 Mo2 100.50(19) . . ?
Cr1 O2 Mo3 100.87(19) . . ?
C2 O2 Mo2 121.8(4) . . ?
C2 O2 Mo3 120.7(4) . . ?
C2 O2 Cr1 117.5(4) . . ?
Mo1 O5 H5 118.0 . . ?
Mo2 O5 Mo1 92.99(16) . . ?
Mo2 O5 H5 118.0 . . ?
Cr1 O5 Mo1 102.82(18) . . ?
Cr1 O5 Mo2 103.1(2) . . ?
Cr1 O5 H5 118.0 . . ?
Mo4 O9 Mo3 119.3(2) . . ?
Mo6 O1 Mo1 90.58(16) . . ?
Cr1 O1 Mo1 101.26(17) . . ?
Cr1 O1 Mo6 101.07(18) . . ?
C1 O1 Mo1 119.9(3) . . ?
C1 O1 Mo6 121.8(3) . . ?
C1 O1 Cr1 117.2(4) . . ?
Mo1 O12 Mo6 123.4(3) . . ?
Mo5 O11 Mo6 120.7(2) . . ?
Mo5 O6 H6 118.5 . . ?
Mo6 O6 Mo5 92.64(16) . . ?
Mo6 O6 H6 118.5 . . ?
Cr1 O6 Mo5 102.13(19) . . ?
Cr1 O6 Mo6 102.34(19) . . ?
Cr1 O6 H6 118.5 . . ?
H1A N1 H1B 110(4) . . ?
C7 N1 H1A 87.7(18) . . ?
C7 N1 H1B 120(3) . . ?
Mo2 O8 Mo3 122.9(2) . . ?
Mo2 O7 Mo1 120.2(3) . . ?
O3 C3 H3A 108.9 . . ?
O3 C3 H3B 108.8 . . ?
O3 C3 C7 113.5(5) . . ?
H3A C3 H3B 107.7 . . ?
C7 C3 H3A 108.9 . . ?
C7 C3 H3B 108.9 . . ?
O2 C2 H2A 108.9 . . ?
O2 C2 H2B 108.9 . . ?
O2 C2 C7 113.4(5) . . ?
H2A C2 H2B 107.7 . . ?
C7 C2 H2A 108.9 . . ?
C7 C2 H2B 108.9 . . ?
O1 C1 H1C 109.1 . . ?
O1 C1 H1D 109.1 . . ?
O1 C1 C7 112.7(5) . . ?
H1C C1 H1D 107.8 . . ?
C7 C1 H1C 109.1 . . ?
C7 C1 H1D 109.0 . . ?
Mo5 O10 Mo4 121.8(2) . . ?
Mo4 O4 H4 118.0 . . ?
Mo3 O4 Mo4 92.68(16) . . ?
Mo3 O4 H4 118.0 . . ?
Cr1 O4 Mo4 102.83(18) . . ?
Cr1 O4 Mo3 103.30(19) . . ?
Cr1 O4 H4 118.0 . . ?
N1 C7 C3 107.4(5) . . ?
N1 C7 C2 106.9(5) . . ?
N1 C7 C1 105.5(5) . . ?
C3 C7 C1 111.9(5) . . ?
C2 C7 C3 112.1(5) . . ?
C2 C7 C1 112.6(5) . . ?
C17 N2 C8 107.2(6) . . ?
C17 N2 C13 110.9(6) . . ?
C13 N2 C8 110.4(6) . . ?
C16 N2 C17 110.8(6) . . ?
C16 N2 C8 111.6(6) . . ?
C16 N2 C13 105.9(5) . . ?
H49A C49 H49B 107.3 . . ?
N4 C49 H49A 108.1 . . ?
N4 C49 H49B 108.1 . . ?
N4 C49 C50 116.7(6) . . ?
C50 C49 H49A 108.1 . . ?
C50 C49 H49B 108.1 . . ?
H45A C45 H45B 107.6 . . ?
N4 C45 H45A 108.6 . . ?
N4 C45 H45B 108.7 . . ?
C46 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
C46 C45 N4 114.4(5) . . ?
N2 C17 H17A 108.2 . . ?
N2 C17 H17B 108.2 . . ?
H17A C17 H17B 107.3 . . ?
C1B C17 N2 116.5(6) . . ?
C1B C17 H17A 108.2 . . ?
C1B C17 H17B 108.2 . . ?
H41A C41 H41B 107.3 . . ?
N4 C41 H41A 108.1 . . ?
N4 C41 H41B 108.2 . . ?
N4 C41 C42 116.4(5) . . ?
C42 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
N2 C8 H8A 108.2 . . ?
N2 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 N2 116.1(6) . . ?
C9 C8 H8A 108.2 . . ?
C9 C8 H8B 108.3 . . ?
C49 N4 C45 110.0(5) . . ?
C49 N4 C41 106.4(5) . . ?
C49 N4 C37 111.8(5) . . ?
C41 N4 C45 111.1(5) . . ?
C37 N4 C45 106.1(5) . . ?
C37 N4 C41 111.4(5) . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 C49 111.2(6) . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.5 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
C8 C9 C10 108.9(6) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C9 C10 C11 113.8(6) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.7 . . ?
C29 N3 C25 110.6(7) . . ?
C29 N3 C33 112.4(7) . . ?
C29 N3 C21 106.4(6) . . ?
C25 N3 C33 106.7(6) . . ?
C25 N3 C21 109.0(7) . . ?
C33 N3 C21 111.7(7) . . ?
H39A C39 H39B 107.6 . . ?
C38 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C40 C39 C38 114.6(7) . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
C39 C38 C37 109.9(6) . . ?
H38A C38 H38B 108.2 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.6 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
C15 C12 H12C 109.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.4 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H43A C43 H43B 107.8 . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 108.9 . . ?
C44 C43 C42 112.8(8) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 H11C 109.4 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.5 . . ?
C18 C14 H14A 109.4 . . ?
C18 C14 H14B 109.4 . . ?
C18 C14 C13 111.1(6) . . ?
N2 C13 C14 115.0(6) . . ?
N2 C13 H13A 108.6 . . ?
N2 C13 H13B 108.5 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 C32 111.1(7) . . ?
C50 C51 H51A 108.0 . . ?
C50 C51 H51B 108.1 . . ?
H51A C51 H51B 107.3 . . ?
C52 C51 C50 117.0(8) . . ?
C52 C51 H51A 108.0 . . ?
C52 C51 H51B 108.1 . . ?
N4 C37 C38 115.7(5) . . ?
N4 C37 H37A 108.3 . . ?
N4 C37 H37B 108.4 . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.4 . . ?
H37A C37 H37B 107.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 C47 110.5(6) . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C43 C42 C41 110.4(6) . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
H34C C34 H34D 107.3 . . ?
H34C C34 H34A 122.8 . . ?
H34C C34 H34B 15.4 . . ?
H34D C34 H34A 20.6 . . ?
H34D C34 H34B 92.4 . . ?
H34A C34 H34B 109.1 . . ?
C33 C34 H34C 108.1 . . ?
C33 C34 H34D 108.2 . . ?
C33 C34 H34A 111.1 . . ?
C33 C34 H34B 111.0 . . ?
C33 C34 C35B 116.6(10) . . ?
C35B C34 H34C 108.1 . . ?
C35B C34 H34D 108.2 . . ?
C35B C34 H34A 89.5 . . ?
C35B C34 H34B 117.3 . . ?
C35A C34 H34C 98.0 . . ?
C35A C34 H34D 130.2 . . ?
C35A C34 H34A 111.1 . . ?
C35A C34 H34B 111.1 . . ?
C35A C34 C33 103.3(12) . . ?
C35A C34 C35B 22.0(9) . . ?
N3 C29 H29A 108.5 . . ?
N3 C29 H29B 108.6 . . ?
N3 C29 C30 114.8(6) . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.7 . . ?
C12 C15 H15A 109.1 . . ?
C12 C15 H15B 109.0 . . ?
C12 C15 C1A 112.8(6) . . ?
H15A C15 H15B 107.8 . . ?
C1A C15 H15A 109.0 . . ?
C1A C15 H15B 109.0 . . ?
H19A C19 H19B 107.9 . . ?
C1B C19 H19A 109.2 . . ?
C1B C19 H19B 109.2 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C20 C19 C1B 112.1(9) . . ?
N2 C16 H16A 108.5 . . ?
N2 C16 H16B 108.5 . . ?
N2 C16 C1A 115.1(6) . . ?
H16A C16 H16B 107.5 . . ?
C1A C16 H16A 108.5 . . ?
C1A C16 H16B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.5 . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.7 . . ?
C23 C22 C21 115.1(8) . . ?
C14 C18 H18A 109.0 . . ?
C14 C18 H18B 109.0 . . ?
C14 C18 C1C 113.1(7) . . ?
H18A C18 H18B 107.8 . . ?
C1C C18 H18A 108.9 . . ?
C1C C18 H18B 109.0 . . ?
N3 C25 H25A 108.5 . . ?
N3 C25 H25B 108.4 . . ?
N3 C25 C26 115.4(7) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.4 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C34 115.3(7) . . ?
N3 C33 H33A 108.4 . . ?
N3 C33 H33B 108.6 . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
N3 C21 H21A 108.3 . . ?
N3 C21 H21B 108.4 . . ?
C22 C21 N3 116.1(6) . . ?
C22 C21 H21A 108.1 . . ?
C22 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C25 C26 H26A 108.4 . . ?
C25 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 C25 115.7(10) . . ?
C27 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C22 C23 H23A 107.7 . . ?
C22 C23 H23B 107.8 . . ?
H23A C23 H23B 107.2 . . ?
C24 C23 C22 117.6(12) . . ?
C24 C23 H23A 107.9 . . ?
C24 C23 H23B 108.2 . . ?
C46 C47 H47C 107.9 . . ?
C46 C47 H47D 107.9 . . ?
C46 C47 H47A 111.3 . . ?
C46 C47 H47B 111.4 . . ?
C46 C47 C48A 102.0(16) . . ?
H47C C47 H47D 107.2 . . ?
H47C C47 H47A 82.1 . . ?
H47C C47 H47B 32.0 . . ?
H47D C47 H47A 25.8 . . ?
H47D C47 H47B 130.6 . . ?
H47A C47 H47B 109.2 . . ?
C48B C47 C46 117.2(8) . . ?
C48B C47 H47C 108.4 . . ?
C48B C47 H47D 107.8 . . ?
C48B C47 H47A 122.9 . . ?
C48B C47 H47B 79.4 . . ?
C48B C47 C48A 33.0(15) . . ?
C48A C47 H47C 140.5 . . ?
C48A C47 H47D 86.9 . . ?
C48A C47 H47A 110.4 . . ?
C48A C47 H47B 112.3 . . ?
C15 C1A H1AA 109.2 . . ?
C15 C1A H1AB 109.2 . . ?
C16 C1A C15 111.9(6) . . ?
C16 C1A H1AA 109.2 . . ?
C16 C1A H1AB 109.3 . . ?
H1AA C1A H1AB 107.9 . . ?
C31 C30 C29 110.4(7) . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C43 C44 H44C 109.7 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C61 N5 C53 110.1(9) . . ?
C61 N5 C65 113.5(9) . . ?
C57 N5 C61 105.9(8) . . ?
C57 N5 C53 117.0(10) . . ?
C57 N5 C65 110.6(9) . . ?
C65 N5 C53 99.9(8) . . ?
C17 C1B C19 110.4(7) . . ?
C17 C1B H1BA 109.6 . . ?
C17 C1B H1BB 109.6 . . ?
C19 C1B H1BA 109.6 . . ?
C19 C1B H1BB 109.6 . . ?
H1BA C1B H1BB 108.1 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C34 C35B H35A 109.5 . . ?
C34 C35B H35B 109.7 . . ?
H35A C35B H35B 108.1 . . ?
C36B C35B C34 110.0(14) . . ?
C36B C35B H35A 109.8 . . ?
C36B C35B H35B 109.7 . . ?
C18 C1C H1CA 109.5 . . ?
C18 C1C H1CB 109.4 . . ?
C18 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
N5 C61 H61A 107.7 . . ?
N5 C61 H61B 107.7 . . ?
N5 C61 C62 118.4(9) . . ?
H61A C61 H61B 107.1 . . ?
C62 C61 H61A 107.7 . . ?
C62 C61 H61B 107.7 . . ?
H63A C63 H63B 107.8 . . ?
C62 C63 H63A 109.0 . . ?
C62 C63 H63B 108.9 . . ?
C62 C63 C64 113.0(11) . . ?
C64 C63 H63A 109.2 . . ?
C64 C63 H63B 108.9 . . ?
N5 C53 H53A 108.6 . . ?
N5 C53 H53B 108.6 . . ?
H53A C53 H53B 107.5 . . ?
C54 C53 N5 114.6(10) . . ?
C54 C53 H53A 108.8 . . ?
C54 C53 H53B 108.5 . . ?
C61 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
C63 C62 C61 109.3(10) . . ?
C63 C62 H62A 109.7 . . ?
C63 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
N5 C57 H57A 107.9 . . ?
N5 C57 H57B 107.7 . . ?
N5 C57 C58 118.1(10) . . ?
H57A C57 H57B 107.1 . . ?
C58 C57 H57A 107.9 . . ?
C58 C57 H57B 107.7 . . ?
C53 C54 H54A 109.9 . . ?
C53 C54 H54B 110.3 . . ?
C53 C54 C55 108.1(11) . . ?
H54A C54 H54B 108.4 . . ?
C55 C54 H54A 109.9 . . ?
C55 C54 H54B 110.2 . . ?
N5 C65 H65A 109.0 . . ?
N5 C65 H65B 108.7 . . ?
H65A C65 H65B 107.7 . . ?
C66 C65 N5 113.5(8) . . ?
C66 C65 H65A 108.9 . . ?
C66 C65 H65B 108.9 . . ?
C63 C64 H64A 109.9 . . ?
C63 C64 H64B 109.7 . . ?
C63 C64 H64C 109.4 . . ?
H64A C64 H64B 109.3 . . ?
H64A C64 H64C 109.2 . . ?
H64B C64 H64C 109.3 . . ?
C47 C48B H48A 109.3 . . ?
C47 C48B H48B 109.9 . . ?
C47 C48B H48C 109.2 . . ?
H48A C48B H48B 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?
C35B C36B H36A 109.5 . . ?
C35B C36B H36B 109.7 . . ?
C35B C36B H36C 109.3 . . ?
H36A C36B H36B 109.5 . . ?
H36A C36B H36C 109.5 . . ?
H36B C36B H36C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.2 . . ?
C55 C56 H56C 109.7 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C19 C20 H20C 109.6 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C54 C55 H55A 110.5 . . ?
C54 C55 H55B 110.2 . . ?
C56 C55 C54 106.4(11) . . ?
C56 C55 H55A 110.5 . . ?
C56 C55 H55B 110.6 . . ?
H55A C55 H55B 108.6 . . ?
C65 C66 H66A 108.5 . . ?
C65 C66 H66B 108.5 . . ?
C65 C66 C67 115.1(11) . . ?
H66A C66 H66B 107.5 . . ?
C67 C66 H66A 108.4 . . ?
C67 C66 H66B 108.6 . . ?
H59A C59 H59B 107.7 . . ?
C60 C59 H59A 108.8 . . ?
C60 C59 H59B 108.7 . . ?
C58 C59 H59A 108.8 . . ?
C58 C59 H59B 108.9 . . ?
C58 C59 C60 113.7(15) . . ?
C66 C67 H67A 108.9 . . ?
C66 C67 H67B 108.8 . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 C66 113.4(14) . . ?
C68 C67 H67A 109.1 . . ?
C68 C67 H67B 108.7 . . ?
C59 C60 H60A 109.7 . . ?
C59 C60 H60B 109.4 . . ?
C59 C60 H60C 109.4 . . ?
H60A C60 H60B 109.4 . . ?
H60A C60 H60C 109.4 . . ?
H60B C60 H60C 109.4 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.8 . . ?
C23 C24 H24C 109.4 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C34 C35A H35C 107.9 . . ?
C34 C35A H35D 108.0 . . ?
C34 C35A C36A 117.0(18) . . ?
H35C C35A H35D 107.2 . . ?
C36A C35A H35C 108.0 . . ?
C36A C35A H35D 108.3 . . ?
C47 C48A H48D 110.7 . . ?
C47 C48A H48E 109.5 . . ?
C47 C48A H48F 108.8 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.4 . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.5 . . ?
C59 C58 C57 110.9(12) . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
H1AC O1A H1AD 109.0 . . ?
C67 C68 H68A 109.6 . . ?
C67 C68 H68B 109.7 . . ?
C67 C68 H68C 109.2 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.4 . . ?
H68B C68 H68C 109.5 . . ?
C26 C27 C28 97.1(12) . . ?
C26 C27 H27A 112.3 . . ?
C26 C27 H27B 112.4 . . ?
C28 C27 H27A 112.4 . . ?
C28 C27 H27B 112.3 . . ?
H27A C27 H27B 109.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 C1 C7 124.6(4) . . . . ?
Mo2 O2 C2 C7 -123.2(5) . . . . ?
Mo5 O3 C3 C7 125.4(5) . . . . ?
Mo4 O3 C3 C7 -123.3(5) . . . . ?
Mo6 O1 C1 C7 -123.7(4) . . . . ?
Mo3 O2 C2 C7 124.9(5) . . . . ?
Cr1 O3 C3 C7 1.6(7) . . . . ?
Cr1 O2 C2 C7 1.1(7) . . . . ?
Cr1 O1 C1 C7 1.3(6) . . . . ?
O3 Mo5 O11 Mo6 -91.4(3) . . . . ?
O3 Mo5 O6 Mo6 101.94(17) . . . . ?
O3 Mo5 O6 Cr1 -1.28(16) . . . . ?
O3 Mo5 O10 Mo4 -22.5(2) . . . . ?
O3 Mo4 O9 Mo3 93.4(2) . . . . ?
O3 Mo4 O10 Mo5 22.6(2) . . . . ?
O3 Mo4 O4 Mo3 -102.55(17) . . . . ?
O3 Mo4 O4 Cr1 1.75(17) . . . . ?
O3 Cr1 O2 Mo2 -179.94(18) . . . . ?
O3 Cr1 O2 Mo3 -87.63(19) . . . . ?
O3 Cr1 O2 C2 45.6(4) . . . . ?
O3 Cr1 O5 Mo1 53(5) . . . . ?
O3 Cr1 O5 Mo2 -43(5) . . . . ?
O3 Cr1 O1 Mo1 -179.49(19) . . . . ?
O3 Cr1 O1 Mo6 87.68(19) . . . . ?
O3 Cr1 O1 C1 -47.1(4) . . . . ?
O3 Cr1 O6 Mo5 1.46(19) . . . . ?
O3 Cr1 O6 Mo6 -94.01(19) . . . . ?
O3 Cr1 O4 Mo4 -2.0(2) . . . . ?
O3 Cr1 O4 Mo3 93.9(2) . . . . ?
O3 C3 C7 N1 179.6(5) . . . . ?
O3 C3 C7 C2 62.5(7) . . . . ?
O3 C3 C7 C1 -65.1(7) . . . . ?
O2 Mo2 O5 Mo1 -102.14(17) . . . . ?
O2 Mo2 O5 Cr1 1.76(17) . . . . ?
O2 Mo2 O8 Mo3 20.2(2) . . . . ?
O2 Mo2 O7 Mo1 93.0(3) . . . . ?
O2 Mo3 O9 Mo4 -93.4(2) . . . . ?
O2 Mo3 O8 Mo2 -20.1(2) . . . . ?
O2 Mo3 O4 Mo4 102.25(17) . . . . ?
O2 Mo3 O4 Cr1 -1.61(17) . . . . ?
O2 Cr1 O3 Mo5 -179.62(18) . . . . ?
O2 Cr1 O3 Mo4 87.86(19) . . . . ?
O2 Cr1 O3 C3 -46.8(4) . . . . ?
O2 Cr1 O5 Mo1 94.2(2) . . . . ?
O2 Cr1 O5 Mo2 -2.02(19) . . . . ?
O2 Cr1 O1 Mo1 -87.58(19) . . . . ?
O2 Cr1 O1 Mo6 179.58(18) . . . . ?
O2 Cr1 O1 C1 44.8(4) . . . . ?
O2 Cr1 O6 Mo5 45(5) . . . . ?
O2 Cr1 O6 Mo6 -50(5) . . . . ?
O2 Cr1 O4 Mo4 -94.1(2) . . . . ?
O2 Cr1 O4 Mo3 1.84(19) . . . . ?
O2 C2 C7 N1 178.4(5) . . . . ?
O2 C2 C7 C3 -64.2(7) . . . . ?
O2 C2 C7 C1 63.1(7) . . . . ?
O5 Mo1 O1 Mo6 102.93(17) . . . . ?
O5 Mo1 O1 Cr1 1.53(18) . . . . ?
O5 Mo1 O1 C1 -129.2(4) . . . . ?
O5 Mo1 O12 Mo6 -90.6(3) . . . . ?
O5 Mo1 O7 Mo2 -20.8(2) . . . . ?
O5 Mo2 O2 Mo3 -102.86(17) . . . . ?
O5 Mo2 O2 Cr1 -1.76(16) . . . . ?
O5 Mo2 O2 C2 130.1(4) . . . . ?
O5 Mo2 O8 Mo3 91.6(3) . . . . ?
O5 Mo2 O7 Mo1 21.0(2) . . . . ?
O5 Cr1 O3 Mo5 -138(5) . . . . ?
O5 Cr1 O3 Mo4 129(5) . . . . ?
O5 Cr1 O3 C3 -6(5) . . . . ?
O5 Cr1 O2 Mo2 1.92(18) . . . . ?
O5 Cr1 O2 Mo3 94.23(19) . . . . ?
O5 Cr1 O2 C2 -132.5(4) . . . . ?
O5 Cr1 O1 Mo1 -1.69(19) . . . . ?
O5 Cr1 O1 Mo6 -94.52(19) . . . . ?
O5 Cr1 O1 C1 130.7(4) . . . . ?
O5 Cr1 O6 Mo5 179.52(18) . . . . ?
O5 Cr1 O6 Mo6 84.06(19) . . . . ?
O5 Cr1 O4 Mo4 -179.72(18) . . . . ?
O5 Cr1 O4 Mo3 -83.8(2) . . . . ?
O9 Mo4 O3 Mo5 -176.78(18) . . . . ?
O9 Mo4 O3 Cr1 -74.9(2) . . . . ?
O9 Mo4 O3 C3 56.8(4) . . . . ?
O9 Mo4 O10 Mo5 57.2(4) . . . . ?
O9 Mo4 O4 Mo3 -15.75(15) . . . . ?
O9 Mo4 O4 Cr1 88.6(2) . . . . ?
O9 Mo3 O2 Mo2 175.67(19) . . . . ?
O9 Mo3 O2 Cr1 74.9(2) . . . . ?
O9 Mo3 O2 C2 -56.4(4) . . . . ?
O9 Mo3 O8 Mo2 -53.3(5) . . . . ?
O9 Mo3 O4 Mo4 15.64(15) . . . . ?
O9 Mo3 O4 Cr1 -88.2(2) . . . . ?
O23 Mo6 O1 Mo1 -72.3(7) . . . . ?
O23 Mo6 O1 Cr1 29.3(7) . . . . ?
O23 Mo6 O1 C1 161.3(7) . . . . ?
O23 Mo6 O12 Mo1 -175.5(3) . . . . ?
O23 Mo6 O11 Mo5 -70.3(3) . . . . ?
O23 Mo6 O6 Mo5 87.3(2) . . . . ?
O23 Mo6 O6 Cr1 -169.7(2) . . . . ?
O1 Mo1 O5 Mo2 102.65(18) . . . . ?
O1 Mo1 O5 Cr1 -1.53(18) . . . . ?
O1 Mo1 O12 Mo6 -19.7(2) . . . . ?
O1 Mo1 O7 Mo2 -92.4(3) . . . . ?
O1 Mo6 O12 Mo1 19.7(2) . . . . ?
O1 Mo6 O11 Mo5 92.2(3) . . . . ?
O1 Mo6 O6 Mo5 -101.62(17) . . . . ?
O1 Mo6 O6 Cr1 1.41(16) . . . . ?
O1 Cr1 O3 Mo5 -87.38(19) . . . . ?
O1 Cr1 O3 Mo4 -179.90(19) . . . . ?
O1 Cr1 O3 C3 45.4(4) . . . . ?
O1 Cr1 O2 Mo2 87.85(19) . . . . ?
O1 Cr1 O2 Mo3 -179.84(18) . . . . ?
O1 Cr1 O2 C2 -46.6(4) . . . . ?
O1 Cr1 O5 Mo1 1.7(2) . . . . ?
O1 Cr1 O5 Mo2 -94.5(2) . . . . ?
O1 Cr1 O6 Mo5 93.86(19) . . . . ?
O1 Cr1 O6 Mo6 -1.61(19) . . . . ?
O1 Cr1 O4 Mo4 -47(5) . . . . ?
O1 Cr1 O4 Mo3 49(5) . . . . ?
O1 C1 C7 N1 179.4(5) . . . . ?
O1 C1 C7 C3 63.0(7) . . . . ?
O1 C1 C7 C2 -64.3(7) . . . . ?
O20 Mo4 O3 Mo5 87.17(19) . . . . ?
O20 Mo4 O3 Cr1 -170.9(2) . . . . ?
O20 Mo4 O3 C3 -39.2(4) . . . . ?
O20 Mo4 O9 Mo3 -176.5(3) . . . . ?
O20 Mo4 O10 Mo5 -64.4(3) . . . . ?
O20 Mo4 O4 Mo3 -72.1(5) . . . . ?
O20 Mo4 O4 Cr1 32.1(6) . . . . ?
O19 Mo4 O3 Mo5 -75.5(7) . . . . ?
O19 Mo4 O3 Cr1 26.4(8) . . . . ?
O19 Mo4 O3 C3 158.1(7) . . . . ?
O19 Mo4 O9 Mo3 -69.2(3) . . . . ?
O19 Mo4 O10 Mo5 -172.6(3) . . . . ?
O19 Mo4 O4 Mo3 85.6(2) . . . . ?
O19 Mo4 O4 Cr1 -170.1(2) . . . . ?
O12 Mo1 O5 Mo2 174.58(19) . . . . ?
O12 Mo1 O5 Cr1 70.4(2) . . . . ?
O12 Mo1 O1 Mo6 13.15(16) . . . . ?
O12 Mo1 O1 Cr1 -88.3(2) . . . . ?
O12 Mo1 O1 C1 141.0(4) . . . . ?
O12 Mo1 O7 Mo2 -59.9(5) . . . . ?
O12 Mo6 O1 Mo1 -13.12(16) . . . . ?
O12 Mo6 O1 Cr1 88.5(2) . . . . ?
O12 Mo6 O1 C1 -139.5(4) . . . . ?
O12 Mo6 O11 Mo5 60.6(5) . . . . ?
O12 Mo6 O6 Mo5 -173.6(2) . . . . ?
O12 Mo6 O6 Cr1 -70.5(2) . . . . ?
O17 Mo3 O2 Mo2 73.2(7) . . . . ?
O17 Mo3 O2 Cr1 -27.5(8) . . . . ?
O17 Mo3 O2 C2 -158.8(7) . . . . ?
O17 Mo3 O9 Mo4 69.9(3) . . . . ?
O17 Mo3 O8 Mo2 174.4(3) . . . . ?
O17 Mo3 O4 Mo4 -85.8(2) . . . . ?
O17 Mo3 O4 Cr1 170.3(2) . . . . ?
O16 Mo2 O2 Mo3 88.1(2) . . . . ?
O16 Mo2 O2 Cr1 -170.8(2) . . . . ?
O16 Mo2 O2 C2 -38.9(5) . . . . ?
O16 Mo2 O5 Mo1 -70.9(6) . . . . ?
O16 Mo2 O5 Cr1 33.0(6) . . . . ?
O16 Mo2 O8 Mo3 -67.0(3) . . . . ?
O16 Mo2 O7 Mo1 -176.9(3) . . . . ?
O11 Mo5 O3 Mo4 175.38(18) . . . . ?
O11 Mo5 O3 Cr1 73.8(2) . . . . ?
O11 Mo5 O3 C3 -57.0(4) . . . . ?
O11 Mo5 O6 Mo6 14.24(17) . . . . ?
O11 Mo5 O6 Cr1 -89.0(2) . . . . ?
O11 Mo5 O10 Mo4 -59.8(5) . . . . ?
O11 Mo6 O1 Mo1 -175.89(17) . . . . ?
O11 Mo6 O1 Cr1 -74.3(2) . . . . ?
O11 Mo6 O1 C1 57.8(4) . . . . ?
O11 Mo6 O12 Mo1 53.0(5) . . . . ?
O11 Mo6 O6 Mo5 -14.04(17) . . . . ?
O11 Mo6 O6 Cr1 89.0(2) . . . . ?
O21 Mo5 O3 Mo4 72.3(7) . . . . ?
O21 Mo5 O3 Cr1 -29.3(7) . . . . ?
O21 Mo5 O3 C3 -160.0(6) . . . . ?
O21 Mo5 O11 Mo6 71.8(3) . . . . ?
O21 Mo5 O6 Mo6 -86.5(2) . . . . ?
O21 Mo5 O6 Cr1 170.2(2) . . . . ?
O21 Mo5 O10 Mo4 171.7(3) . . . . ?
O24 Mo6 O1 Mo1 88.25(19) . . . . ?
O24 Mo6 O1 Cr1 -170.2(2) . . . . ?
O24 Mo6 O1 C1 -38.1(4) . . . . ?
O24 Mo6 O12 Mo1 -67.9(3) . . . . ?
O24 Mo6 O11 Mo5 -177.2(3) . . . . ?
O24 Mo6 O6 Mo5 -68.9(5) . . . . ?
O24 Mo6 O6 Cr1 34.1(6) . . . . ?
O6 Mo5 O3 Mo4 102.85(16) . . . . ?
O6 Mo5 O3 Cr1 1.29(17) . . . . ?
O6 Mo5 O3 C3 -129.5(4) . . . . ?
O6 Mo5 O11 Mo6 -19.8(2) . . . . ?
O6 Mo5 O10 Mo4 -94.2(3) . . . . ?
O6 Mo6 O1 Mo1 -103.01(16) . . . . ?
O6 Mo6 O1 Cr1 -1.42(16) . . . . ?
O6 Mo6 O1 C1 130.6(4) . . . . ?
O6 Mo6 O12 Mo1 91.2(3) . . . . ?
O6 Mo6 O11 Mo5 20.1(2) . . . . ?
O6 Cr1 O3 Mo5 -1.43(18) . . . . ?
O6 Cr1 O3 Mo4 -93.95(19) . . . . ?
O6 Cr1 O3 C3 131.4(4) . . . . ?
O6 Cr1 O2 Mo2 137(5) . . . . ?
O6 Cr1 O2 Mo3 -131(5) . . . . ?
O6 Cr1 O2 C2 2(5) . . . . ?
O6 Cr1 O5 Mo1 -83.9(2) . . . . ?
O6 Cr1 O5 Mo2 179.86(18) . . . . ?
O6 Cr1 O1 Mo1 94.39(19) . . . . ?
O6 Cr1 O1 Mo6 1.56(18) . . . . ?
O6 Cr1 O1 C1 -133.2(4) . . . . ?
O6 Cr1 O4 Mo4 83.9(2) . . . . ?
O6 Cr1 O4 Mo3 179.80(18) . . . . ?
O8 Mo2 O2 Mo3 -13.53(18) . . . . ?
O8 Mo2 O2 Cr1 87.6(2) . . . . ?
O8 Mo2 O2 C2 -140.6(5) . . . . ?
O8 Mo2 O5 Mo1 -174.67(19) . . . . ?
O8 Mo2 O5 Cr1 -70.8(2) . . . . ?
O8 Mo2 O7 Mo1 60.9(5) . . . . ?
O8 Mo3 O2 Mo2 13.49(17) . . . . ?
O8 Mo3 O2 Cr1 -87.3(2) . . . . ?
O8 Mo3 O2 C2 141.4(4) . . . . ?
O8 Mo3 O9 Mo4 -61.8(5) . . . . ?
O8 Mo3 O4 Mo4 174.68(18) . . . . ?
O8 Mo3 O4 Cr1 70.8(2) . . . . ?
O22 Mo5 O3 Mo4 -87.21(19) . . . . ?
O22 Mo5 O3 Cr1 171.2(2) . . . . ?
O22 Mo5 O3 C3 40.5(4) . . . . ?
O22 Mo5 O11 Mo6 179.3(3) . . . . ?
O22 Mo5 O6 Mo6 74.2(5) . . . . ?
O22 Mo5 O6 Cr1 -29.0(6) . . . . ?
O22 Mo5 O10 Mo4 63.7(3) . . . . ?
O7 Mo1 O5 Mo2 14.96(18) . . . . ?
O7 Mo1 O5 Cr1 -89.2(2) . . . . ?
O7 Mo1 O1 Mo6 175.02(18) . . . . ?
O7 Mo1 O1 Cr1 73.6(2) . . . . ?
O7 Mo1 O1 C1 -57.1(4) . . . . ?
O7 Mo1 O12 Mo6 -53.9(5) . . . . ?
O7 Mo2 O2 Mo3 -176.0(2) . . . . ?
O7 Mo2 O2 Cr1 -74.9(2) . . . . ?
O7 Mo2 O2 C2 56.9(4) . . . . ?
O7 Mo2 O5 Mo1 -14.96(18) . . . . ?
O7 Mo2 O5 Cr1 88.9(2) . . . . ?
O7 Mo2 O8 Mo3 53.9(6) . . . . ?
O14 Mo1 O5 Mo2 70.3(6) . . . . ?
O14 Mo1 O5 Cr1 -33.9(6) . . . . ?
O14 Mo1 O1 Mo6 -88.7(2) . . . . ?
O14 Mo1 O1 Cr1 169.9(2) . . . . ?
O14 Mo1 O1 C1 39.2(4) . . . . ?
O14 Mo1 O12 Mo6 67.6(3) . . . . ?
O14 Mo1 O7 Mo2 177.3(3) . . . . ?
O10 Mo5 O3 Mo4 15.33(15) . . . . ?
O10 Mo5 O3 Cr1 -86.2(2) . . . . ?
O10 Mo5 O3 C3 143.0(4) . . . . ?
O10 Mo5 O11 Mo6 -56.1(5) . . . . ?
O10 Mo5 O6 Mo6 174.74(18) . . . . ?
O10 Mo5 O6 Cr1 71.5(2) . . . . ?
O10 Mo4 O3 Mo5 -15.30(16) . . . . ?
O10 Mo4 O3 Cr1 86.6(2) . . . . ?
O10 Mo4 O3 C3 -141.7(4) . . . . ?
O10 Mo4 O9 Mo3 60.4(4) . . . . ?
O10 Mo4 O4 Mo3 -175.33(18) . . . . ?
O10 Mo4 O4 Cr1 -71.0(2) . . . . ?
O4 Mo4 O3 Mo5 -103.66(17) . . . . ?
O4 Mo4 O3 Cr1 -1.74(17) . . . . ?
O4 Mo4 O3 C3 129.9(4) . . . . ?
O4 Mo4 O9 Mo3 21.6(2) . . . . ?
O4 Mo4 O10 Mo5 93.9(3) . . . . ?
O4 Mo3 O2 Mo2 102.35(17) . . . . ?
O4 Mo3 O2 Cr1 1.60(16) . . . . ?
O4 Mo3 O2 C2 -129.7(4) . . . . ?
O4 Mo3 O9 Mo4 -21.8(2) . . . . ?
O4 Mo3 O8 Mo2 -91.2(3) . . . . ?
O4 Cr1 O3 Mo5 94.45(19) . . . . ?
O4 Cr1 O3 Mo4 1.93(19) . . . . ?
O4 Cr1 O3 C3 -132.7(4) . . . . ?
O4 Cr1 O2 Mo2 -94.07(19) . . . . ?
O4 Cr1 O2 Mo3 -1.76(18) . . . . ?
O4 Cr1 O2 C2 131.5(4) . . . . ?
O4 Cr1 O5 Mo1 179.83(19) . . . . ?
O4 Cr1 O5 Mo2 83.6(2) . . . . ?
O4 Cr1 O1 Mo1 -135(5) . . . . ?
O4 Cr1 O1 Mo6 132(5) . . . . ?
O4 Cr1 O1 C1 -3(5) . . . . ?
O4 Cr1 O6 Mo5 -84.15(19) . . . . ?
O4 Cr1 O6 Mo6 -179.62(18) . . . . ?
O13 Mo1 O5 Mo2 -86.0(2) . . . . ?
O13 Mo1 O5 Cr1 169.9(2) . . . . ?
O13 Mo1 O1 Mo6 73.6(7) . . . . ?
O13 Mo1 O1 Cr1 -27.8(8) . . . . ?
O13 Mo1 O1 C1 -158.6(7) . . . . ?
O13 Mo1 O12 Mo6 175.9(3) . . . . ?
O13 Mo1 O7 Mo2 69.9(3) . . . . ?
O15 Mo2 O2 Mo3 -73.7(7) . . . . ?
O15 Mo2 O2 Cr1 27.4(8) . . . . ?
O15 Mo2 O2 C2 159.2(7) . . . . ?
O15 Mo2 O5 Mo1 86.4(2) . . . . ?
O15 Mo2 O5 Cr1 -169.7(2) . . . . ?
O15 Mo2 O8 Mo3 -175.3(3) . . . . ?
O15 Mo2 O7 Mo1 -69.3(3) . . . . ?
O18 Mo3 O2 Mo2 -87.7(2) . . . . ?
O18 Mo3 O2 Cr1 171.6(2) . . . . ?
O18 Mo3 O2 C2 40.3(4) . . . . ?
O18 Mo3 O9 Mo4 176.8(3) . . . . ?
O18 Mo3 O8 Mo2 67.0(3) . . . . ?
O18 Mo3 O4 Mo4 74.3(6) . . . . ?
O18 Mo3 O4 Cr1 -29.6(6) . . . . ?
N2 C17 C1B C19 179.5(8) . . . . ?
N2 C8 C9 C10 171.7(6) . . . . ?
N2 C16 C1A C15 177.3(6) . . . . ?
C49 N4 C37 C38 66.9(8) . . . . ?
C49 C50 C51 C52 -177.9(8) . . . . ?
C45 N4 C37 C38 -173.1(6) . . . . ?
C45 C46 C47 C48B -57.6(11) . . . . ?
C45 C46 C47 C48A -88.8(19) . . . . ?
C17 N2 C8 C9 -178.2(7) . . . . ?
C17 N2 C13 C14 -55.1(8) . . . . ?
C17 N2 C16 C1A 64.4(8) . . . . ?
C41 N4 C37 C38 -52.0(8) . . . . ?
C8 N2 C17 C1B -173.9(7) . . . . ?
C8 N2 C13 C14 63.7(8) . . . . ?
C8 N2 C16 C1A -55.0(8) . . . . ?
C8 C9 C10 C11 -73.9(8) . . . . ?
N4 C49 C50 C51 169.8(7) . . . . ?
N4 C45 C46 C47 -171.6(6) . . . . ?
N4 C41 C42 C43 178.1(6) . . . . ?
C50 C49 N4 C45 -58.0(8) . . . . ?
C50 C49 N4 C41 -178.5(6) . . . . ?
C50 C49 N4 C37 59.6(8) . . . . ?
N3 C29 C30 C31 159.2(9) . . . . ?
N3 C25 C26 C27 159.0(10) . . . . ?
C39 C38 C37 N4 -174.8(6) . . . . ?
C12 C15 C1A C16 -63.9(9) . . . . ?
C40 C39 C38 C37 74.7(9) . . . . ?
C13 N2 C17 C1B -53.2(9) . . . . ?
C13 N2 C8 C9 60.9(8) . . . . ?
C13 N2 C16 C1A -175.2(6) . . . . ?
C13 C14 C18 C1C 52.8(10) . . . . ?
C46 C45 N4 C49 -57.3(7) . . . . ?
C46 C45 N4 C41 60.3(7) . . . . ?
C46 C45 N4 C37 -178.4(6) . . . . ?
C42 C41 N4 C49 -178.8(6) . . . . ?
C42 C41 N4 C45 61.4(8) . . . . ?
C42 C41 N4 C37 -56.7(8) . . . . ?
C29 N3 C25 C26 53.9(11) . . . . ?
C29 N3 C33 C34 -56.4(12) . . . . ?
C29 N3 C21 C22 173.7(9) . . . . ?
C16 N2 C17 C1B 64.1(10) . . . . ?
C16 N2 C8 C9 -56.6(9) . . . . ?
C16 N2 C13 C14 -175.4(6) . . . . ?
C18 C14 C13 N2 -177.0(6) . . . . ?
C25 N3 C29 C30 62.9(11) . . . . ?
C25 N3 C33 C34 -177.9(9) . . . . ?
C25 N3 C21 C22 -67.0(10) . . . . ?
C25 C26 C27 C28 -86.8(14) . . . . ?
C32 C31 C30 C29 176.7(9) . . . . ?
C33 N3 C29 C30 -56.2(12) . . . . ?
C33 N3 C25 C26 176.4(9) . . . . ?
C33 N3 C21 C22 50.7(10) . . . . ?
C33 C34 C35B C36B -71.3(18) . . . . ?
C33 C34 C35A C36A -74(2) . . . . ?
C21 N3 C29 C30 -178.8(9) . . . . ?
C21 N3 C25 C26 -62.8(10) . . . . ?
C21 N3 C33 C34 63.1(11) . . . . ?
C21 C22 C23 C24 42.9(15) . . . . ?
C23 C22 C21 N3 167.8(10) . . . . ?
C44 C43 C42 C41 -75.7(9) . . . . ?
N5 C61 C62 C63 169.4(9) . . . . ?
N5 C53 C54 C55 -165.4(11) . . . . ?
N5 C57 C58 C59 173.1(12) . . . . ?
N5 C65 C66 C67 -170.6(12) . . . . ?
C35B C34 C33 N3 -177.2(11) . . . . ?
C35B C34 C35A C36A 156(5) . . . . ?
C61 N5 C53 C54 66.4(14) . . . . ?
C61 N5 C57 C58 170.6(10) . . . . ?
C61 N5 C65 C66 -53.9(14) . . . . ?
C53 N5 C61 C62 48.6(12) . . . . ?
C53 N5 C57 C58 -66.2(14) . . . . ?
C53 N5 C65 C66 -171.1(11) . . . . ?
C53 C54 C55 C56 -178.5(10) . . . . ?
C57 N5 C61 C62 176.0(9) . . . . ?
C57 N5 C53 C54 -54.6(14) . . . . ?
C57 N5 C65 C66 65.0(13) . . . . ?
C65 N5 C61 C62 -62.4(13) . . . . ?
C65 N5 C53 C54 -173.9(11) . . . . ?
C65 N5 C57 C58 47.2(14) . . . . ?
C65 C66 C67 C68 174.7(15) . . . . ?
C64 C63 C62 C61 171.3(10) . . . . ?
C20 C19 C1B C17 -180.0(10) . . . . ?
C60 C59 C58 C57 166.2(13) . . . . ?
C35A C34 C33 N3 164.1(11) . . . . ?
C35A C34 C35B C36B -15(3) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 977519'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound2a
_audit_creation_date             2014-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C5 H12 Cr Mo6 O24 3-, 3(C16 H36 N 1+), 3(H2 O)'
_chemical_formula_sum            'C53 H126 Cr Mo6 N3 O27'
_chemical_formula_weight         1865.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x, y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z-1/2'
8 'x, -y-1/2, z'

_cell_length_a                   25.2004(17)
_cell_length_b                   23.3540(14)
_cell_length_c                   15.3020(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9005.7(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.05
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5864
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                9043
_reflns_number_total             9068
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         9068
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+370.5782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1295
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C11-H11B
 0.9 with sigma of 0.02
 C29-C25
 2.5 with sigma of 0.02
 N1-C21
 1.5 with sigma of 0.02
 C29-C21
 2.5 with sigma of 0.02
 C25-C26
 1.53 with sigma of 0.02
 C31-C32
 1.53 with sigma of 0.02
 C26-C27
 1.53 with sigma of 0.02
 C27-C28
 1.53 with sigma of 0.02
 C31-C29
 2.5 with sigma of 0.02
 C32-C30
 2.5 with sigma of 0.02
 C32-C30
 2.5 with sigma of 0.02
 C29-C30
 1.53 with sigma of 0.02
 C21-C25
 2.5 with sigma of 0.02
 C30-C31
 1.53 with sigma of 0.02
 C25-C27
 2.5 with sigma of 0.02
 H11B-H1AC
 2 with sigma of 0.02
 C24-C23
 1.5 with sigma of 0.02
 N1-C25 = N1-C21 = N1-C29
 1.47 with sigma of 0.01
 C22-C21 = C23-C22 = C24-C23
 1.53 with sigma of 0.01
 N2-C13 = N2-C7
 1.47 with sigma of 0.01
 N2-C17
 1.45 with sigma of 0.01
 C11-C8 = C1A-C11 = C20-C19 = C1B-C12 = C12-C10
 1.53 with sigma of 0.02
 C16-C15
 1.53 with sigma of 0.01
 C9-C10
 1.53 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(O10) \\sim Ueq, Uanis(O17) \\sim Ueq: with sigma of 0.1 and sigma
for terminal atoms of 0.2
Uanis(C14) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C17)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O12) \\sim
Ueq, Uanis(O13) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O16) \\sim Ueq,
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C9) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C28) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(O3)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(O14) \\sim Ueq,
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1B) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(O8)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C23) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.0001 and
sigma for terminal atoms of 0.0002
Uanis(C23) = Uanis(C24)
Uanis(C21) = Uanis(N1) = Uanis(C29)
Uanis(C1B) = Uanis(C12)
Uanis(C18) = Uanis(C19) = Uanis(C20)
4. Others
 Fixed Sof: H1(0.25) H3A(0.5) H3B(0.5) H6A(0.5) H6B(0.5) H6C(0.5) H25A(0.5)
 H25B(0.5) H30A(0.5) H30B(0.5) H29A(0.5) H29B(0.5) H31A(0.5) H31B(0.5)
 H16D(0.5) H16E(0.25) H17C(0.5) H17D(0.5) H26A(0.5) H26B(0.5) C28(0.5)
 H28A(0.5) H28B(0.5) H28C(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
5.a Free rotating group:
 O15(H15C,H15D), O16(H16D,H16E), O17(H17C,H17D)
5.b Ternary CH refined with riding coordinates:
 O1(H1), O2(H2), C27(H27)
5.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C17(H17A,H17B), C13(H13A,H13B),
 C18(H18A,H18B), C9(H9A,H9B), C8(H8A,H8B), C14(H14A,H14B), C15(H15A,H15B),
 C10(H10A,H10B), C19(H19A,H19B), C25(H25A,H25B), C12(H12A,H12B), C30(H30A,H30B),
  C29(H29A,H29B), C31(H31A,H31B), C21(H21A,H21B), C26(H26A,H26B), C23(H23A,
 H23B), C22(H22A,H22B)
5.d Aromatic/amide H refined with riding coordinates:
 C11(H11A)
5.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C1A(H1AA,H1AB,
 H1AC), C1B(H1BA,H1BB,H1BC), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,
 H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo 0.84049(17) 0.67923(16) -0.0371(3) 0.053(3) Uani 1 d . . 1 . . .
Cr Cr 0.7449(3) 0.7500 0.0705(5) 0.038(4) Uani 1 d . . 2 S T P
Mo3 Mo 0.65308(17) 0.67807(16) 0.1826(3) 0.061(3) Uani 1 d . . 1 . . .
Mo2 Mo 0.74718(18) 0.60688(19) 0.0736(3) 0.063(3) Uani 1 d . . 1 . . .
O1 O 0.7797(11) 0.7500 -0.0516(18) 0.030(10) Uani 1 d . . 2 S TU P
H1 H 0.7568 0.7500 -0.1032 0.036 Uiso 0.50 calc . . 2 RS T P
O2 O 0.6960(8) 0.6875(7) 0.0489(12) 0.029(8) Uani 1 d . . 1 . U .
H2 H 0.6743 0.6888 -0.0042 0.035 Uiso 1 calc . . 1 R . .
O3 O 0.7174(12) 0.7500 0.195(2) 0.037(11) Uani 1 d . . 2 S TU P
O9 O 0.8547(9) 0.6777(8) -0.1474(18) 0.054(8) Uani 1 d . . 1 . U .
O6 O 0.7134(9) 0.6308(10) 0.1843(15) 0.060(8) Uani 1 d . . 1 . . .
O4 O 0.7983(8) 0.6888(8) 0.1005(15) 0.033(8) Uani 1 d . . 1 . U .
O5 O 0.7790(9) 0.6293(9) -0.0361(14) 0.053(8) Uani 1 d . . 1 . U .
O13 O 0.6447(9) 0.6788(9) 0.297(2) 0.083(10) Uani 1 d . . 1 . U .
O8 O 0.8750(12) 0.7500 -0.0004(19) 0.051(10) Uani 1 d . . 2 S TU P
O10 O 0.8886(10) 0.6368(11) 0.0089(17) 0.070(8) Uani 1 d . . 1 . U .
O11 O 0.7966(11) 0.5643(11) 0.1154(17) 0.078(9) Uani 1 d . . 1 . U .
O12 O 0.6995(10) 0.5603(11) 0.0351(16) 0.081(9) Uani 1 d . . 1 . U .
O14 O 0.6059(10) 0.6331(10) 0.1425(14) 0.067(8) Uani 1 d . . 1 . U .
C3 C 0.756(2) 0.7500 0.262(4) 0.062(19) Uani 1 d . . 2 S TU P
H3A H 0.7508 0.7165 0.2982 0.074 Uiso 0.50 calc . . 1 R . .
H3B H 0.7508 0.7835 0.2982 0.074 Uiso 0.50 calc . . 1 R . .
C4 C 0.8273(15) 0.6948(15) 0.181(3) 0.053(14) Uani 1 d . . 1 . U .
H4A H 0.8650 0.6962 0.1689 0.064 Uiso 1 calc . . 1 R . .
H4B H 0.8206 0.6619 0.2181 0.064 Uiso 1 calc . . 1 R . .
C5 C 0.811(2) 0.7500 0.230(3) 0.040(17) Uani 1 d . . 2 S TU P
C6 C 0.8481(17) 0.7500 0.314(3) 0.054(17) Uani 1 d . . 2 S TU P
H6A H 0.8308 0.7301 0.3607 0.081 Uiso 0.50 calc A -1 1 GR . .
H6B H 0.8552 0.7888 0.3312 0.081 Uiso 0.50 calc A -1 1 GR . .
H6C H 0.8809 0.7311 0.3000 0.081 Uiso 0.50 calc A -1 1 GR . .
N2 N 0.669(2) 0.502(2) 0.327(3) 0.102(17) Uani 1 d . . 1 D U .
C7 C 0.6992(18) 0.450(2) 0.303(3) 0.110(19) Uani 1 d . . 1 D U .
H7A H 0.6737 0.4188 0.2967 0.132 Uiso 1 calc . . 1 R . .
H7B H 0.7218 0.4400 0.3519 0.132 Uiso 1 calc . . 1 R . .
C17 C 0.7070(19) 0.547(2) 0.343(3) 0.101(18) Uani 1 d . . 1 D U .
H17A H 0.6863 0.5814 0.3554 0.121 Uiso 1 calc . . 1 R . .
H17B H 0.7254 0.5542 0.2886 0.121 Uiso 1 calc . . 1 R . .
C13 C 0.6459(18) 0.487(2) 0.412(3) 0.088(18) Uani 1 d . . 1 D U .
H13A H 0.6744 0.4798 0.4530 0.105 Uiso 1 calc . . 1 R . .
H13B H 0.6255 0.4524 0.4060 0.105 Uiso 1 calc . . 1 R . .
C18 C 0.752(2) 0.544(3) 0.418(4) 0.174(14) Uani 1 d . . 1 . . .
H18A H 0.7356 0.5458 0.4753 0.209 Uiso 1 calc . . 1 R . .
H18B H 0.7709 0.5079 0.4136 0.209 Uiso 1 calc . . 1 R . .
C9 C 0.6351(17) 0.5209(19) 0.255(3) 0.101(18) Uani 1 d . . 1 D U .
H9A H 0.6565 0.5280 0.2037 0.121 Uiso 1 calc . . 1 R . .
H9B H 0.6180 0.5565 0.2717 0.121 Uiso 1 calc . . 1 R . .
C8 C 0.7343(18) 0.4492(18) 0.220(3) 0.118(19) Uani 1 d . . 1 D U .
H8A H 0.7127 0.4635 0.1723 0.141 Uiso 1 calc . . 1 R . .
H8B H 0.7623 0.4772 0.2294 0.141 Uiso 1 calc . . 1 R . .
C14 C 0.610(2) 0.533(2) 0.451(4) 0.13(2) Uani 1 d . . 1 . U .
H14A H 0.5838 0.5436 0.4076 0.162 Uiso 1 calc . . 1 R . .
H14B H 0.6315 0.5669 0.4624 0.162 Uiso 1 calc . . 1 R . .
C15 C 0.581(2) 0.515(2) 0.538(4) 0.14(2) Uani 1 d . . 1 D . .
H15A H 0.5599 0.4816 0.5249 0.164 Uiso 1 calc . . 1 R . .
H15B H 0.6078 0.5041 0.5795 0.164 Uiso 1 calc . . 1 R . .
C16 C 0.544(2) 0.558(2) 0.583(3) 0.18(3) Uani 1 d . . 1 D . .
H16A H 0.5301 0.5846 0.5412 0.270 Uiso 1 calc . . 1 GR . .
H16B H 0.5641 0.5792 0.6266 0.270 Uiso 1 calc . . 1 GR . .
H16C H 0.5157 0.5382 0.6113 0.270 Uiso 1 calc . . 1 GR . .
C10 C 0.5930(18) 0.476(2) 0.235(3) 0.16(2) Uani 1 d . . 1 D U .
H10A H 0.5642 0.4764 0.2770 0.187 Uiso 1 calc . . 1 R . .
H10B H 0.6080 0.4375 0.2320 0.187 Uiso 1 calc . . 1 R . .
N1 N 0.5245(15) 0.7500 0.445(2) 0.168(15) Uani 1 d . . 2 DS TU P
C11 C 0.7611(19) 0.394(2) 0.188(4) 0.135(18) Uani 1 d . . 1 D U .
H11A H 0.76732 0.36905 0.23660 0.162 Uiso 1 calc . . 1 R . .
C19 C 0.7892(19) 0.592(2) 0.407(3) 0.174(14) Uani 1 d . . 1 D U .
H19A H 0.7708 0.6280 0.4165 0.209 Uiso 1 calc . . 1 R . .
H19B H 0.8033 0.5920 0.3481 0.209 Uiso 1 calc . . 1 R . .
C25 C 0.499(2) 0.7500 0.532(3) 0.18(2) Uani 1 d . . 2 DS TU P
H25A H 0.4760 0.7170 0.5305 0.212 Uiso 0.50 calc . . 1 R . .
H25B H 0.4760 0.7830 0.5305 0.212 Uiso 0.50 calc . . 1 R . .
C12 C 0.575(3) 0.497(3) 0.145(4) 0.26(2) Uani 1 d . . 1 D . .
H12A H 0.5600 0.5353 0.1498 0.311 Uiso 1 calc . . 1 R . .
H12B H 0.6054 0.4991 0.1055 0.311 Uiso 1 calc . . 1 R . .
C20 C 0.8342(18) 0.586(2) 0.472(3) 0.174(14) Uani 1 d . . 1 D U .
H20A H 0.8203 0.5731 0.5272 0.261 Uiso 1 calc . . 1 GR . .
H20B H 0.8511 0.6225 0.4800 0.261 Uiso 1 calc . . 1 GR . .
H20C H 0.8595 0.5589 0.4507 0.261 Uiso 1 calc . . 1 GR . .
C1A C 0.814(2) 0.407(3) 0.146(5) 0.27(4) Uani 1 d . . 1 D . .
H1AA H 0.8150 0.3915 0.0879 0.407 Uiso 1 calc . . 1 GR . .
H1AB H 0.8420 0.3910 0.1802 0.407 Uiso 1 calc . . 1 GR . .
H1AC H 0.8188 0.4482 0.1425 0.407 Uiso 1 calc . . 1 DGR . .
C1B C 0.534(2) 0.456(3) 0.111(4) 0.26(2) Uani 1 d . . 1 D U .
H1BA H 0.5446 0.4428 0.0536 0.389 Uiso 1 calc . . 1 GR . .
H1BB H 0.5005 0.4740 0.1079 0.389 Uiso 1 calc . . 1 GR . .
H1BC H 0.5324 0.4232 0.1495 0.389 Uiso 1 calc . . 1 GR . .
O7 O 0.6211(10) 0.7500 0.1479(16) 0.017(9) Uani 1 d . . 2 S TU P
C30 C 0.6263(19) 0.7500 0.517(3) 0.25(4) Uani 1 d . . 2 DS TU P
H30A H 0.6228 0.7164 0.5534 0.305 Uiso 0.50 calc . . 1 R . .
H30B H 0.6228 0.7836 0.5534 0.305 Uiso 0.50 calc . . 1 R . .
C29 C 0.5832(14) 0.7500 0.448(3) 0.168(15) Uani 1 d . . 2 DS T P
H29A H 0.5923 0.7829 0.4126 0.202 Uiso 0.50 calc . . 1 R . .
H29B H 0.5923 0.7171 0.4126 0.202 Uiso 0.50 calc . . 1 R . .
C31 C 0.6810(16) 0.7500 0.473(5) 0.37(7) Uani 1 d . . 2 DS TU P
H31A H 0.6846 0.7164 0.4364 0.446 Uiso 0.50 calc . . 1 R . .
H31B H 0.6846 0.7836 0.4364 0.446 Uiso 0.50 calc . . 1 R . .
O15 O 0.8810(17) 0.3267(15) 0.418(3) 0.168(14) Uani 1 d . . 1 . U .
H15C H 0.9045 0.3071 0.4442 0.252 Uiso 1 d . . 1 G . .
H15D H 0.8640 0.3054 0.3828 0.252 Uiso 1 d . . 1 G . .
O16 O 0.788(3) 0.2500 0.310(5) 0.20(2) Uani 1 d . . 2 S TU P
H16D H 0.7877 0.2845 0.3167 0.303 Uiso 0.50 d . . 1 G . .
H16E H 0.7690 0.2379 0.2728 0.303 Uiso 0.50 d . . 1 G . .
O17 O 0.557(3) 0.7500 0.020(5) 0.22(2) Uani 1 d . . 2 S TU P
H17C H 0.5673 0.7810 0.0397 0.337 Uiso 0.50 d . . 1 G . .
H17D H 0.5739 0.7364 -0.0201 0.337 Uiso 0.50 d . . 1 G . .
H11B H 0.73771 0.37496 0.14574 0.00(8) Uiso 1 d . . 1 D . .
C21 C 0.5034(16) 0.7045(16) 0.386(2) 0.168(15) Uani 1 d . . 1 D . .
H21A H 0.4717 0.6975 0.4207 0.202 Uiso 1 calc . . 1 R . .
H21B H 0.5277 0.6751 0.4063 0.202 Uiso 1 calc . . 1 R . .
C26 C 0.521(2) 0.7500 0.625(3) 0.47(4) Uani 1 d . . 2 DS TU P
H26A H 0.5426 0.7164 0.6338 0.569 Uiso 0.50 calc . . 1 R . .
H26B H 0.5426 0.7836 0.6338 0.569 Uiso 0.50 calc . . 1 R . .
C23 C 0.485(2) 0.606(2) 0.316(4) 0.25(2) Uani 1 d . . 1 D U .
H23A H 0.5168 0.5887 0.2934 0.304 Uiso 1 calc . . 1 R . .
H23B H 0.4799 0.5939 0.3768 0.304 Uiso 1 calc . . 1 R . .
C22 C 0.484(3) 0.671(2) 0.307(3) 0.23(3) Uani 1 d . . 1 D U .
H22A H 0.5065 0.6807 0.2573 0.278 Uiso 1 calc . . 1 R . .
H22B H 0.4484 0.6827 0.2932 0.278 Uiso 1 calc . . 1 R . .
C24 C 0.437(2) 0.590(3) 0.261(4) 0.25(2) Uani 1 d . . 1 D . .
H24A H 0.4089 0.5756 0.2978 0.381 Uiso 1 calc . . 1 GR . .
H24B H 0.4463 0.5620 0.2186 0.381 Uiso 1 calc . . 1 GR . .
H24C H 0.4240 0.6241 0.2315 0.381 Uiso 1 calc . . 1 GR . .
C28 C 0.491(4) 0.692(3) 0.730(6) 0.18(5) Uani 0.50 d . . 1 D U .
H28A H 0.5000 0.6976 0.7904 0.275 Uiso 0.50 calc . . 1 GR . .
H28B H 0.5214 0.6775 0.6992 0.275 Uiso 0.50 calc . . 1 GR . .
H28C H 0.4620 0.6662 0.7248 0.275 Uiso 0.50 calc . . 1 GR . .
C27 C 0.476(3) 0.7500 0.690(3) 0.14(2) Uani 1 d . . 2 DS TU P
H27 H 0.4403 0.7500 0.6633 0.168 Uiso 1 calc . . 2 RS T P
C32 C 0.724(2) 0.7500 0.542(7) 0.38(8) Uani 1 d . . 2 DS TU P
H32A H 0.7326 0.7887 0.5582 0.573 Uiso 0.50 calc B -1 1 GR . .
H32B H 0.7554 0.7316 0.5196 0.573 Uiso 0.50 calc B -1 1 GR . .
H32C H 0.7121 0.7296 0.5931 0.573 Uiso 0.50 calc B -1 1 GR . .


_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 O1 2.26(2) . ?
Mo1 O9 1.73(3) . ?
Mo1 O4 2.37(2) . ?
Mo1 O5 1.94(2) . ?
Mo1 O8 1.950(16) . ?
Mo1 O10 1.72(3) . ?
Cr O1 2.06(3) . ?
Cr O2 1.94(2) 8_575 ?
Cr O2 1.94(2) . ?
Cr O3 2.02(3) . ?
Cr O4 2.02(2) . ?
Cr O4 2.02(2) 8_575 ?
Mo3 O2 2.325(19) . ?
Mo3 O3 2.34(2) . ?
Mo3 O6 1.88(3) . ?
Mo3 O13 1.76(3) . ?
Mo3 O14 1.70(3) . ?
Mo3 O7 1.937(13) . ?
Mo2 O2 2.312(19) . ?
Mo2 O6 1.98(2) . ?
Mo2 O4 2.34(2) . ?
Mo2 O5 1.93(2) . ?
Mo2 O11 1.72(3) . ?
Mo2 O12 1.72(3) . ?
O1 Mo1 2.26(2) 8_575 ?
O1 H1 0.9800 . ?
O2 H2 0.9800 . ?
O3 Mo3 2.34(2) 8_575 ?
O3 C3 1.42(5) . ?
O4 C4 1.44(3) . ?
O8 Mo1 1.950(16) 8_575 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C5 1.46(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.55(4) . ?
C5 C4 1.55(4) 8_575 ?
C5 C6 1.60(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N2 C7 1.473(11) . ?
N2 C17 1.452(11) . ?
N2 C13 1.470(11) . ?
N2 C9 1.46(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.55(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.61(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.52(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.47(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.529(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C11 1.53(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.58(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.530(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C12 1.53(2) . ?
N1 C25 1.481(10) . ?
N1 C29 1.479(10) . ?
N1 C21 1.488(9) . ?
N1 C21 1.488(9) 8_575 ?
C11 H11A 0.9300 . ?
C11 C1A 1.51(2) . ?
C11 H11B 0.9800 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.51(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.52(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C1B 1.51(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A H11B 2.06 . ?
C1B H1BA 0.9606 . ?
C1B H1BB 0.9606 . ?
C1B H1BC 0.9606 . ?
O7 Mo3 1.938(13) 8_575 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.51(2) . ?
C30 C31 1.53(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.52(2) . ?
O15 H15C 0.8496 . ?
O15 H15D 0.8512 . ?
O16 H16D 0.8115 . ?
O16 H16E 0.8028 . ?
O17 H17C 0.8231 . ?
O17 H17D 0.8066 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.526(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.52(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.527(11) . ?
C23 C24 1.520(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9500 . ?
C24 H24C 0.9700 . ?
C28 H28A 0.9794 . ?
C28 H28B 0.9785 . ?
C28 H28C 0.9500 . ?
C28 C27 1.53(2) . ?
C27 C28 1.53(2) 8_575 ?
C27 H27 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O4 73.4(9) . . ?
O9 Mo1 O1 93.4(10) . . ?
O9 Mo1 O4 164.6(10) . . ?
O9 Mo1 O5 99.3(9) . . ?
O9 Mo1 O8 101.9(10) . . ?
O5 Mo1 O1 84.2(8) . . ?
O5 Mo1 O4 72.0(8) . . ?
O5 Mo1 O8 149.7(10) . . ?
O8 Mo1 O1 73.2(9) . . ?
O8 Mo1 O4 82.1(10) . . ?
O10 Mo1 O1 159.9(10) . . ?
O10 Mo1 O9 104.1(10) . . ?
O10 Mo1 O4 90.4(9) . . ?
O10 Mo1 O5 102.4(9) . . ?
O10 Mo1 O8 93.2(10) . . ?
O2 Cr O1 96.7(8) 8_575 . ?
O2 Cr O1 96.7(8) . . ?
O2 Cr O2 97.8(11) . 8_575 ?
O2 Cr O3 86.7(9) 8_575 . ?
O2 Cr O3 86.7(9) . . ?
O2 Cr O4 85.9(8) . . ?
O2 Cr O4 175.4(8) 8_575 . ?
O2 Cr O4 85.9(8) 8_575 8_575 ?
O2 Cr O4 175.4(8) . 8_575 ?
O3 Cr O1 174.9(12) . . ?
O4 Cr O1 85.5(8) . . ?
O4 Cr O1 85.5(8) 8_575 . ?
O4 Cr O3 90.9(9) 8_575 . ?
O4 Cr O3 90.9(9) . . ?
O4 Cr O4 90.2(12) . 8_575 ?
O2 Mo3 O3 71.3(9) . . ?
O6 Mo3 O2 72.0(8) . . ?
O6 Mo3 O3 82.0(9) . . ?
O6 Mo3 O7 148.2(10) . . ?
O13 Mo3 O2 158.2(10) . . ?
O13 Mo3 O3 89.9(11) . . ?
O13 Mo3 O6 95.1(10) . . ?
O13 Mo3 O7 102.4(10) . . ?
O14 Mo3 O2 93.8(9) . . ?
O14 Mo3 O3 162.8(11) . . ?
O14 Mo3 O6 102.0(10) . . ?
O14 Mo3 O13 106.3(11) . . ?
O14 Mo3 O7 98.4(10) . . ?
O7 Mo3 O2 82.6(9) . . ?
O7 Mo3 O3 71.8(9) . . ?
O2 Mo2 O4 70.8(8) . . ?
O6 Mo2 O2 70.7(8) . . ?
O6 Mo2 O4 81.7(8) . . ?
O5 Mo2 O2 82.4(8) . . ?
O5 Mo2 O6 147.8(9) . . ?
O5 Mo2 O4 72.7(8) . . ?
O11 Mo2 O2 159.5(9) . . ?
O11 Mo2 O6 99.0(11) . . ?
O11 Mo2 O4 90.5(9) . . ?
O11 Mo2 O5 100.4(10) . . ?
O11 Mo2 O12 105.5(11) . . ?
O12 Mo2 O2 94.0(9) . . ?
O12 Mo2 O6 99.9(10) . . ?
O12 Mo2 O4 163.4(10) . . ?
O12 Mo2 O5 99.4(10) . . ?
Mo1 O1 Mo1 93.8(10) 8_575 . ?
Mo1 O1 H1 118.6 . . ?
Mo1 O1 H1 118.6 8_575 . ?
Cr O1 Mo1 101.5(9) . 8_575 ?
Cr O1 Mo1 101.5(9) . . ?
Cr O1 H1 118.6 . . ?
Cr O2 Mo3 102.5(8) . . ?
Cr O2 Mo2 103.4(8) . . ?
Cr O2 H2 118.2 . . ?
Mo3 O2 H2 118.2 . . ?
Mo2 O2 Mo3 92.2(6) . . ?
Mo2 O2 H2 118.2 . . ?
Cr O3 Mo3 99.4(11) . 8_575 ?
Cr O3 Mo3 99.4(11) . . ?
Mo3 O3 Mo3 91.7(11) . 8_575 ?
C3 O3 Cr 117(3) . . ?
C3 O3 Mo3 122.2(16) . . ?
C3 O3 Mo3 122.2(16) . 8_575 ?
Mo3 O6 Mo2 120.2(12) . . ?
Cr O4 Mo1 99.5(10) . . ?
Cr O4 Mo2 99.9(9) . . ?
Mo2 O4 Mo1 90.8(8) . . ?
C4 O4 Mo1 122.9(19) . . ?
C4 O4 Cr 118(2) . . ?
C4 O4 Mo2 120.5(19) . . ?
Mo2 O5 Mo1 120.1(11) . . ?
Mo1 O8 Mo1 115.9(15) . 8_575 ?
O3 C3 H3A 108.8 . . ?
O3 C3 H3B 108.9 . . ?
O3 C3 C5 114(5) . . ?
H3A C3 H3B 107.6 . . ?
C5 C3 H3A 108.8 . . ?
C5 C3 H3B 108.8 . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.4 . . ?
O4 C4 C5 111(4) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.5 . . ?
C3 C5 C4 115(3) . 8_575 ?
C3 C5 C4 115(3) . . ?
C3 C5 C6 107(4) . . ?
C4 C5 C4 113(4) . 8_575 ?
C4 C5 C6 103(3) 8_575 . ?
C4 C5 C6 103(3) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
C17 N2 C7 108(5) . . ?
C17 N2 C13 106(4) . . ?
C17 N2 C9 107(4) . . ?
C13 N2 C7 104(5) . . ?
C9 N2 C7 112(4) . . ?
C9 N2 C13 120(4) . . ?
N2 C7 H7A 107.1 . . ?
N2 C7 H7B 107.5 . . ?
N2 C7 C8 120(4) . . ?
H7A C7 H7B 106.9 . . ?
C8 C7 H7A 107.0 . . ?
C8 C7 H7B 107.4 . . ?
N2 C17 H17A 106.5 . . ?
N2 C17 H17B 106.5 . . ?
N2 C17 C18 123(5) . . ?
H17A C17 H17B 106.5 . . ?
C18 C17 H17A 106.6 . . ?
C18 C17 H17B 106.5 . . ?
N2 C13 H13A 108.8 . . ?
N2 C13 H13B 108.3 . . ?
N2 C13 C14 115(5) . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.2 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 C17 109(5) . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 110.0 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.8 . . ?
N2 C9 C10 110(4) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.7 . . ?
C7 C8 H8A 107.1 . . ?
C7 C8 H8B 106.8 . . ?
H8A C8 H8B 106.8 . . ?
C11 C8 C7 122(4) . . ?
C11 C8 H8A 107.0 . . ?
C11 C8 H8B 106.9 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.4 . . ?
C13 C14 C15 115(5) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.4 . . ?
C14 C15 H15A 107.1 . . ?
C14 C15 H15B 107.3 . . ?
H15A C15 H15B 106.9 . . ?
C16 C15 C14 120(5) . . ?
C16 C15 H15A 107.7 . . ?
C16 C15 H15B 107.4 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C15 C16 H16C 109.0 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C10 H10A 111.8 . . ?
C9 C10 H10B 112.2 . . ?
C9 C10 C12 99(4) . . ?
H10A C10 H10B 109.7 . . ?
C12 C10 H10A 111.9 . . ?
C12 C10 H10B 111.8 . . ?
C25 N1 C21 112.9(14) . . ?
C25 N1 C21 112.9(13) . 8_575 ?
C29 N1 C25 113.4(16) . . ?
C29 N1 C21 112.3(13) . 8_575 ?
C29 N1 C21 112.3(13) . . ?
C21 N1 C21 91(4) 8_575 . ?
C8 C11 H11A 110.00 . . ?
C8 C11 H11B 109.00 . . ?
H11A C11 H11B 110.00 . . ?
C1A C11 C8 111(5) . . ?
C1A C11 H11A 108.00 . . ?
C1A C11 H11B 110.00 . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 109.6 . . ?
C18 C19 C20 109(5) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 109.6 . . ?
N1 C25 H25A 103.7 . . ?
N1 C25 H25B 103.7 . . ?
N1 C25 C26 134(4) . . ?
H25A C25 H25B 105.4 . . ?
C26 C25 H25A 103.8 . . ?
C26 C25 H25B 103.8 . . ?
C10 C12 H12A 110.2 . . ?
C10 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
C1B C12 C10 107(5) . . ?
C1B C12 H12A 110.3 . . ?
C1B C12 H12B 110.2 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.4 . . ?
C19 C20 H20C 109.7 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C1A H1AA 108.9 . . ?
C11 C1A H1AB 109.6 . . ?
C11 C1A H1AC 109.9 . . ?
C11 C1A H11B 27.00 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AA C1A H11B 83.00 . . ?
H1AB C1A H1AC 109.5 . . ?
H1AB C1A H11B 123.00 . . ?
H1AC C1A H11B 118.00 . . ?
C12 C1B H1BA 109.7 . . ?
C12 C1B H1BB 109.5 . . ?
C12 C1B H1BC 109.4 . . ?
H1BA C1B H1BB 109.4 . . ?
H1BA C1B H1BC 109.4 . . ?
H1BB C1B H1BC 109.4 . . ?
Mo3 O7 Mo3 120.2(13) . 8_575 ?
H30A C30 H30B 108.1 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C29 C30 C31 110(2) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
N1 C29 C30 138(3) . . ?
N1 C29 H29A 102.6 . . ?
N1 C29 H29B 102.6 . . ?
C30 C29 H29A 102.6 . . ?
C30 C29 H29B 102.6 . . ?
H29A C29 H29B 104.9 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 C30 110.0(19) . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H15C O15 H15D 109.6 . . ?
H16D O16 H16E 115.1 . . ?
H17C O17 H17D 118.0 . . ?
N1 C21 H21A 95.2 . . ?
N1 C21 H21B 94.9 . . ?
N1 C21 C22 164(4) . . ?
H21A C21 H21B 103.2 . . ?
C22 C21 H21A 95.0 . . ?
C22 C21 H21B 94.8 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 C25 111(2) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23A 111.9 . . ?
C22 C23 H23B 111.5 . . ?
C24 C23 H23A 112.0 . . ?
C24 C23 H23B 111.6 . . ?
C24 C23 C22 100(4) . . ?
C21 C22 C23 116(5) . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
C23 C22 H22A 108.2 . . ?
C23 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C23 C24 H24A 110.00 . . ?
C23 C24 H24B 111.00 . . ?
C23 C24 H24C 109.00 . . ?
H24A C24 H24B 110.00 . . ?
H24A C24 H24C 108.00 . . ?
H24B C24 H24C 109.00 . . ?
H28A C28 H28B 107.5 . . ?
H28A C28 H28C 107.2 . . ?
H28B C28 H28C 107.7 . . ?
C27 C28 H28A 111.3 . . ?
C27 C28 H28B 110.7 . . ?
C27 C28 H28C 112.3 . . ?
C26 C27 C28 94(5) . . ?
C26 C27 C28 94(5) . 8_575 ?
C26 C27 H27 114.5 . . ?
C28 C27 C28 123(9) 8_575 . ?
C28 C27 H27 113.5 8_575 . ?
C28 C27 H27 113.5 . . ?
C31 C32 H32A 110.00 . . ?
C31 C32 H32B 110.00 . . ?
C31 C32 H32C 110.00 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O4 C4 C5 124(2) . . . . ?
Cr O3 C3 C5 0.000(4) . . . . ?
Cr O4 C4 C5 0(4) . . . . ?
Mo3 O3 C3 C5 -122.0(18) 8_575 . . . ?
Mo3 O3 C3 C5 122.0(18) . . . . ?
Mo2 O4 C4 C5 -123(3) . . . . ?
O1 Mo1 O4 Cr 2.6(7) . . . . ?
O1 Mo1 O4 Mo2 102.7(9) . . . . ?
O1 Mo1 O4 C4 -129(2) . . . . ?
O1 Mo1 O5 Mo2 -93.5(13) . . . . ?
O1 Mo1 O8 Mo1 -17.3(14) . . . 8_575 ?
O1 Cr O2 Mo3 178.5(8) . . . . ?
O1 Cr O2 Mo2 83.1(9) . . . . ?
O1 Cr O3 Mo3 133.3(7) . . . 8_575 ?
O1 Cr O3 Mo3 -133.4(7) . . . . ?
O1 Cr O3 C3 -0.001(17) . . . . ?
O1 Cr O4 Mo1 -2.7(8) . . . . ?
O1 Cr O4 Mo2 -95.2(9) . . . . ?
O1 Cr O4 C4 132(2) . . . . ?
O2 Cr O1 Mo1 -82.5(10) . . . . ?
O2 Cr O1 Mo1 178.8(8) 8_575 . . . ?
O2 Cr O1 Mo1 82.5(10) 8_575 . . 8_575 ?
O2 Cr O1 Mo1 -178.8(8) . . . 8_575 ?
O2 Cr O2 Mo3 -83.8(9) 8_575 . . . ?
O2 Cr O2 Mo2 -179.2(2) 8_575 . . . ?
O2 Cr O3 Mo3 -95.6(9) . . . 8_575 ?
O2 Cr O3 Mo3 -2.3(8) . . . . ?
O2 Cr O3 Mo3 95.6(9) 8_575 . . . ?
O2 Cr O3 Mo3 2.3(8) 8_575 . . 8_575 ?
O2 Cr O3 C3 -131.0(5) 8_575 . . . ?
O2 Cr O3 C3 131.0(6) . . . . ?
O2 Cr O4 Mo1 94.3(9) . . . . ?
O2 Cr O4 Mo1 -121(10) 8_575 . . . ?
O2 Cr O4 Mo2 1.8(8) . . . . ?
O2 Cr O4 Mo2 146(10) 8_575 . . . ?
O2 Cr O4 C4 14(11) 8_575 . . . ?
O2 Cr O4 C4 -131(2) . . . . ?
O2 Mo3 O3 Cr 2.1(7) . . . . ?
O2 Mo3 O3 Mo3 101.9(10) . . . 8_575 ?
O2 Mo3 O3 C3 -128(3) . . . . ?
O2 Mo3 O6 Mo2 -20.0(10) . . . . ?
O2 Mo3 O7 Mo3 -92.1(14) . . . 8_575 ?
O2 Mo2 O6 Mo3 20.3(10) . . . . ?
O2 Mo2 O4 Mo1 -101.4(8) . . . . ?
O2 Mo2 O4 Cr -1.6(7) . . . . ?
O2 Mo2 O4 C4 129(2) . . . . ?
O2 Mo2 O5 Mo1 91.4(12) . . . . ?
O3 Cr O1 Mo1 48.2(7) . . . . ?
O3 Cr O1 Mo1 -48.2(7) . . . 8_575 ?
O3 Cr O2 Mo3 2.4(9) . . . . ?
O3 Cr O2 Mo2 -93.0(9) . . . . ?
O3 Cr O4 Mo1 -179.1(8) . . . . ?
O3 Cr O4 Mo2 88.5(9) . . . . ?
O3 Cr O4 C4 -44(2) . . . . ?
O3 Mo3 O2 Cr -2.2(8) . . . . ?
O3 Mo3 O2 Mo2 102.0(9) . . . . ?
O3 Mo3 O6 Mo2 -92.8(13) . . . . ?
O3 Mo3 O7 Mo3 -19.4(13) . . . 8_575 ?
O3 C3 C5 C4 67(4) . . . 8_575 ?
O3 C3 C5 C4 -67(4) . . . . ?
O3 C3 C5 C6 180.000(3) . . . . ?
O9 Mo1 O1 Mo1 -88.1(10) . . . 8_575 ?
O9 Mo1 O1 Cr 169.4(9) . . . . ?
O9 Mo1 O4 Cr -29(3) . . . . ?
O9 Mo1 O4 Mo2 71(3) . . . . ?
O9 Mo1 O4 C4 -161(3) . . . . ?
O9 Mo1 O5 Mo2 174.0(12) . . . . ?
O9 Mo1 O8 Mo1 72.6(16) . . . 8_575 ?
O6 Mo3 O2 Cr -89.6(10) . . . . ?
O6 Mo3 O2 Mo2 14.6(8) . . . . ?
O6 Mo3 O3 Cr 75.7(10) . . . . ?
O6 Mo3 O3 Mo3 175.5(11) . . . 8_575 ?
O6 Mo3 O3 C3 -54(3) . . . . ?
O6 Mo3 O7 Mo3 -55(3) . . . 8_575 ?
O6 Mo2 O2 Cr 89.4(10) . . . . ?
O6 Mo2 O2 Mo3 -14.0(7) . . . . ?
O6 Mo2 O4 Mo1 -173.8(9) . . . . ?
O6 Mo2 O4 Cr -74.0(10) . . . . ?
O6 Mo2 O4 C4 57(2) . . . . ?
O6 Mo2 O5 Mo1 58(2) . . . . ?
O4 Mo1 O1 Mo1 100.0(10) . . . 8_575 ?
O4 Mo1 O1 Cr -2.5(7) . . . . ?
O4 Mo1 O5 Mo2 -19.1(11) . . . . ?
O4 Mo1 O8 Mo1 -92.3(15) . . . 8_575 ?
O4 Cr O1 Mo1 -93.5(9) . . . 8_575 ?
O4 Cr O1 Mo1 -2.9(8) 8_575 . . 8_575 ?
O4 Cr O1 Mo1 93.5(9) 8_575 . . . ?
O4 Cr O1 Mo1 2.9(8) . . . . ?
O4 Cr O2 Mo3 60(11) 8_575 . . . ?
O4 Cr O2 Mo3 93.5(9) . . . . ?
O4 Cr O2 Mo2 -1.9(8) . . . . ?
O4 Cr O2 Mo2 -35(11) 8_575 . . . ?
O4 Cr O3 Mo3 178.5(8) . . . 8_575 ?
O4 Cr O3 Mo3 -88.2(10) . . . . ?
O4 Cr O3 Mo3 -178.5(8) 8_575 . . . ?
O4 Cr O3 Mo3 88.2(10) 8_575 . . 8_575 ?
O4 Cr O3 C3 -45.1(6) 8_575 . . . ?
O4 Cr O3 C3 45.1(6) . . . . ?
O4 Cr O4 Mo1 -88.2(10) 8_575 . . . ?
O4 Cr O4 Mo2 179.3(2) 8_575 . . . ?
O4 Cr O4 C4 47(2) 8_575 . . . ?
O4 Mo2 O2 Cr 1.7(7) . . . . ?
O4 Mo2 O2 Mo3 -101.7(8) . . . . ?
O4 Mo2 O6 Mo3 92.7(12) . . . . ?
O4 Mo2 O5 Mo1 19.3(11) . . . . ?
O4 C4 C5 C3 67(5) . . . . ?
O4 C4 C5 C4 -67(5) . . . 8_575 ?
O4 C4 C5 C6 -178(3) . . . . ?
O5 Mo1 O1 Mo1 173.0(10) . . . 8_575 ?
O5 Mo1 O1 Cr 70.4(9) . . . . ?
O5 Mo1 O4 Cr -86.6(10) . . . . ?
O5 Mo1 O4 Mo2 13.5(8) . . . . ?
O5 Mo1 O4 C4 141(2) . . . . ?
O5 Mo1 O8 Mo1 -61(3) . . . 8_575 ?
O5 Mo2 O2 Cr -72.6(9) . . . . ?
O5 Mo2 O2 Mo3 -176.0(8) . . . . ?
O5 Mo2 O6 Mo3 55(2) . . . . ?
O5 Mo2 O4 Mo1 -13.5(8) . . . . ?
O5 Mo2 O4 Cr 86.2(10) . . . . ?
O5 Mo2 O4 C4 -143(2) . . . . ?
O13 Mo3 O2 Cr -34(3) . . . . ?
O13 Mo3 O2 Mo2 70(2) . . . . ?
O13 Mo3 O3 Cr 170.8(11) . . . . ?
O13 Mo3 O3 Mo3 -89.3(11) . . . 8_575 ?
O13 Mo3 O3 C3 41(3) . . . . ?
O13 Mo3 O6 Mo2 178.0(12) . . . . ?
O13 Mo3 O7 Mo3 66.4(16) . . . 8_575 ?
O8 Mo1 O1 Mo1 13.4(11) . . . 8_575 ?
O8 Mo1 O1 Cr -89.2(12) . . . . ?
O8 Mo1 O4 Cr 77.3(10) . . . . ?
O8 Mo1 O4 Mo2 177.5(10) . . . . ?
O8 Mo1 O4 C4 -55(2) . . . . ?
O8 Mo1 O5 Mo2 -52(2) . . . . ?
O10 Mo1 O1 Mo1 62(3) . . . 8_575 ?
O10 Mo1 O1 Cr -40(3) . . . . ?
O10 Mo1 O4 Cr 170.5(10) . . . . ?
O10 Mo1 O4 Mo2 -89.4(9) . . . . ?
O10 Mo1 O4 C4 38(2) . . . . ?
O10 Mo1 O5 Mo2 67.2(13) . . . . ?
O10 Mo1 O8 Mo1 177.8(15) . . . 8_575 ?
O11 Mo2 O2 Cr 27(3) . . . . ?
O11 Mo2 O2 Mo3 -77(3) . . . . ?
O11 Mo2 O6 Mo3 -178.1(12) . . . . ?
O11 Mo2 O4 Mo1 87.2(10) . . . . ?
O11 Mo2 O4 Cr -173.1(11) . . . . ?
O11 Mo2 O4 C4 -43(2) . . . . ?
O11 Mo2 O5 Mo1 -68.0(14) . . . . ?
O12 Mo2 O2 Cr -171.5(10) . . . . ?
O12 Mo2 O2 Mo3 85.1(9) . . . . ?
O12 Mo2 O6 Mo3 -70.5(14) . . . . ?
O12 Mo2 O4 Mo1 -77(3) . . . . ?
O12 Mo2 O4 Cr 23(4) . . . . ?
O12 Mo2 O4 C4 153(3) . . . . ?
O12 Mo2 O5 Mo1 -175.8(12) . . . . ?
O14 Mo3 O2 Cr 169.0(9) . . . . ?
O14 Mo3 O2 Mo2 -86.8(9) . . . . ?
O14 Mo3 O3 Cr -29(3) . . . . ?
O14 Mo3 O3 Mo3 71(3) . . . 8_575 ?
O14 Mo3 O3 C3 -159(3) . . . . ?
O14 Mo3 O6 Mo2 70.1(13) . . . . ?
O14 Mo3 O7 Mo3 175.1(14) . . . 8_575 ?
N2 C7 C8 C11 -173(5) . . . . ?
N2 C17 C18 C19 170(5) . . . . ?
N2 C13 C14 C15 174(4) . . . . ?
N2 C9 C10 C12 -164(4) . . . . ?
C7 N2 C17 C18 -60(6) . . . . ?
C7 N2 C13 C14 -177(4) . . . . ?
C7 N2 C9 C10 63(5) . . . . ?
C7 C8 C11 C1A -147(5) . . . . ?
C17 N2 C7 C8 -62(6) . . . . ?
C17 N2 C13 C14 69(5) . . . . ?
C17 N2 C9 C10 -179(4) . . . . ?
C17 C18 C19 C20 -175(4) . . . . ?
C13 N2 C7 C8 -174(4) . . . . ?
C13 N2 C17 C18 51(6) . . . . ?
C13 N2 C9 C10 -59(6) . . . . ?
C13 C14 C15 C16 179(4) . . . . ?
C9 N2 C7 C8 55(6) . . . . ?
C9 N2 C17 C18 179(4) . . . . ?
C9 N2 C13 C14 -52(6) . . . . ?
C9 C10 C12 C1B 177(5) . . . . ?
N1 C25 C26 C27 180.000(8) . . . . ?
N1 C21 C22 C23 158(12) . . . . ?
C25 N1 C29 C30 0.000(7) . . . . ?
C25 N1 C21 C22 145(14) . . . . ?
C25 C26 C27 C28 118(5) . . . . ?
C25 C26 C27 C28 -118(5) . . . 8_575 ?
O7 Mo3 O2 Cr 71.1(9) . . . . ?
O7 Mo3 O2 Mo2 175.3(9) . . . . ?
O7 Mo3 O3 Cr -86.1(12) . . . . ?
O7 Mo3 O3 Mo3 13.8(9) . . . 8_575 ?
O7 Mo3 O3 C3 144(3) . . . . ?
O7 Mo3 O6 Mo2 -59(2) . . . . ?
C29 N1 C25 C26 0.000(6) . . . . ?
C29 N1 C21 C22 -85(15) . . . . ?
C29 C30 C31 C32 180.000(8) . . . . ?
C31 C30 C29 N1 180.000(5) . . . . ?
C21 N1 C25 C26 129(2) . . . . ?
C21 N1 C25 C26 -129(2) 8_575 . . . ?
C21 N1 C29 C30 -129(2) . . . . ?
C21 N1 C29 C30 129(2) 8_575 . . . ?
C21 N1 C21 C22 29(15) 8_575 . . . ?
C24 C23 C22 C21 147(5) . . . . ?

_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.461 0.250 0.078 245 22 ' '
2 0.539 0.750 -0.078 245 22 ' '
3 0.404 0.250 0.227 8 1 ' '
4 0.961 0.250 0.422 245 22 ' '
5 0.904 0.250 0.272 8 1 ' '
6 1.039 0.750 0.578 245 22 ' '
7 0.096 0.750 0.727 8 1 ' '
8 0.596 0.750 0.772 8 1 ' '
_database_code_depnum_ccdc_archive 'CCDC 977520'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound2b
_audit_creation_date             2014-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C5 H12 Cr Mo6 O24, 3(C16 H36 N), 11(H2 O)'
_chemical_formula_sum            'C53 H142 Cr Mo6 N3 O35'
_chemical_formula_weight         2009.34
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   15.1562(5)
_cell_length_b                   21.7956(13)
_cell_length_c                   25.0114(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8262.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16230
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.722
_cell_measurement_theta_min      0.599
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.7361
_exptl_absorpt_correction_T_min  0.6122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4148
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28860
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.94
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                13981
_reflns_number_total             15854
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         15854
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0305P)²+17.6685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0991
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H6-HW1D
 2 with sigma of 0.02
 HW1B-HW7A
 2 with sigma of 0.02
 HW4B-HW1E
 2 with sigma of 0.01
 HW4B-HW1F
 3 with sigma of 0.01
 HW1C-HW8B
 2 with sigma of 0.02
 HW1C-HW8A
 2 with sigma of 0.02
 HW6A-HW8A
 2 with sigma of 0.02
 HW6B-HW9B
 2 with sigma of 0.02
 HW6B-HW7B
 2 with sigma of 0.02
 HW1C-H31F
 2 with sigma of 0.02
 HW6A-HW9B
 2.5 with sigma of 0.02
 HW3B-HW1E
 2 with sigma of 0.02
 C335-C333
 1.53 with sigma of 0.01
 H6-HW1C
 2 with sigma of 0.01
 HW1A-HW3A
 3 with sigma of 0.01
 HW3B-HW1F
 2 with sigma of 0.02
 HW3A-HW1F
 2 with sigma of 0.02
 HW6A-HW8B
 2 with sigma of 0.02
 HW2A-HW3A
 3 with sigma of 0.01
 HW4A-HW1C
 2 with sigma of 0.02
 HW4A-HW1D
 2 with sigma of 0.02
 H4-HW4A
 3 with sigma of 0.001
 H4-HW4B
 3 with sigma of 0.01
 HW1B-HW3B
 2 with sigma of 0.02
 HW1B-HW3A
 2 with sigma of 0.02
 H12A-HW8A
 2 with sigma of 0.02
 HW5B-HW1C
 2 with sigma of 0.02
 HW6A-HW9A
 2 with sigma of 0.02
 HW6B-HW7B
 2 with sigma of 0.02
 HW8B-HW1D
 2 with sigma of 0.02
 C335-C333
 1.53 with sigma of 0.02
 N1-C131 = N1-C121 = N1-C141 = N1-C111
 1.48 with sigma of 0.02
 N2-C221 = N2-C231 = N2-C241 = N2-C211
 1.48 with sigma of 0.02
 C252-C241
 1.53 with sigma of 0.02
 N3-C311 = N3-C331 = N3-C341 = N3-C321
 1.48 with sigma of 0.02
 C252-C241 = C253-C252 = C243-C242 = C244-C243 = C254-C253
 1.53 with sigma of 0.01
 C335-C333 = C313-C312 = C312-C311 = C353-C342 = C343-C342 = C344-C343 = C354-
 C353
 1.53 with sigma of 0.01
3. Rigid bond restraints
 C241, C242, C243, C244, C252, C253, C254
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C331, C332, C333, C335
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C341, C342, C343, C344, C353, C354
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C241 \\sim C242 \\sim C243 \\sim C244 \\sim C252 \\sim C253 \\sim C254: within
1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01
C331 \\sim C332 \\sim C333 \\sim C335: within 1.7A with sigma of 0.005 and
sigma for terminal atoms of 0.01
C341 \\sim C342 \\sim C343 \\sim C344 \\sim C353 \\sim C354: within 1.7A with
sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(OW11) \\sim Ueq, Uanis(C221) \\sim Ueq, Uanis(OW3) \\sim Ueq, Uanis(OW1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Sof(H24C)=Sof(H24D)=Sof(C242)=Sof(H24E)=Sof(H24F)=Sof(C243)=Sof(H24G)=
 Sof(H24H)=Sof(C244)=Sof(H24I)=Sof(H24J)=Sof(H24K)=1-FVAR(1)
 Sof(H24A)=Sof(H24B)=Sof(C252)=Sof(H25A)=Sof(H25B)=Sof(C253)=Sof(H25C)=
 Sof(H25D)=Sof(C254)=Sof(H25E)=Sof(H25F)=Sof(H25G)=FVAR(1)
 Sof(H34E)=Sof(H34F)=Sof(C343)=Sof(H34G)=Sof(H34H)=Sof(C344)=Sof(H34I)=
 Sof(H34J)=Sof(H34K)=1-FVAR(2)
 Sof(H34C)=Sof(H34D)=Sof(C353)=Sof(H35A)=Sof(H35B)=Sof(C354)=Sof(H35C)=
 Sof(H35D)=Sof(H35E)=FVAR(2)
6.a Free rotating group:
 OW1(HW1A,HW1B), OW2(HW2A,HW2B), OW3(HW3A,HW3B), OW4(HW4A,HW4B), OW5(HW5A,
 HW5B), OW6(HW6A,HW6B), OW7(HW7A,HW7B), OW8(HW8A,HW8B), OW9(HW9A,HW9B),
 OW10(HW1C,HW1D), OW11(HW1E,HW1F)
6.b Ternary CH refined with riding coordinates:
 O4(H4), O5(H5), O6(H6)
6.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C111(H11A,H11B), C112(H11C,H11D),
 C113(H11E,H11F), C121(H12A,H12B), C122(H12C,H12D), C123(H12E,H12F), C131(H13A,
 H13B), C132(H13C,H13D), C133(H13E,H13F), C141(H14A,H14B), C142(H14C,H14D),
 C143(H14E,H14F), C211(H21A,H21B), C212(H21C,H21D), C213(H21E,H21F), C221(H22A,
 H22B), C222(H22C,H22D), C223(H22E,H22F), C231(H23A,H23B), C232(H23C,H23D),
 C233(H23E,H23F), C241(H24C,H24D), C241(H24A,H24B), C242(H24E,H24F), C243(H24G,
 H24H), C252(H25A,H25B), C253(H25C,H25D), C311(H31A,H31B), C312(H31C,H31D),
 C313(H31E,H31F), C321(H32A,H32B), C322(H32C,H32D), C323(H32E,H32F), C331(H33A,
 H33B), C332(H33C,H33D), C333(H33E,H33F), C341(H34A,H34B), C342(H34E,H34F),
 C342(H34C,H34D), C343(H34G,H34H), C353(H35A,H35B)
6.d Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C114(H11G,H11H,H11I), C124(H12G,H12H,H12I), C134(H13G,H13H,
 H13I), C144(H14G,H14H,H14I), C214(H21G,H21H,H21I), C224(H22G,H22H,H22I),
 C234(H23G,H23H,H23I), C244(H24I,H24J,H24K), C254(H25E,H25F,H25G), C314(H31G,
 H31H,H31I), C324(H32G,H32H,H32I), C335(H33G,H33H,H33I), C344(H34I,H34J,H34K),
 C354(H35C,H35D,H35E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo1 Mo -0.8954(4) 0.8471(3) 0.1875(2) 0.0165(13) Uani 1 d . . . .
Mo2 Mo -0.9035(4) 0.7990(3) 0.3155(2) 0.0163(13) Uani 1 d . . . .
Mo3 Mo -0.7156(4) 0.7745(3) 0.3826(2) 0.0170(13) Uani 1 d . . . .
Mo4 Mo -0.5192(4) 0.7937(2) 0.3220(2) 0.0135(12) Uani 1 d . . . .
Mo5 Mo -0.5131(4) 0.8428(3) 0.1965(2) 0.0131(12) Uani 1 d . . . .
Mo6 Mo -0.6997(4) 0.8696(3) 0.1288(2) 0.0150(12) Uani 1 d . . . .
Cr Cr -0.7084(7) 0.8198(4) 0.2551(4) 0.0098(18) Uani 1 d . . . .
O1 O -0.816(3) 0.8680(19) 0.2671(17) 0.014(9) Uani 1 d . . . .
O2 O -0.656(3) 0.8454(19) 0.3239(17) 0.015(9) Uani 1 d . . . .
O3 O -0.651(3) 0.887(2) 0.2167(18) 0.014(10) Uani 1 d . . . .
O4 O -0.761(3) 0.799(2) 0.1851(18) 0.018(10) Uani 1 d . . . .
H4 H -0.7603 0.7613 0.1753 0.021 Uiso 1 calc . . DR .
O5 O -0.768(3) 0.755(2) 0.2967(17) 0.015(9) Uani 1 d . . . .
H5 H -0.7661 0.7176 0.2849 0.018 Uiso 1 calc . . R .
O6 O -0.598(3) 0.7752(19) 0.2444(17) 0.014(9) Uani 1 d . . . .
H6 H -0.6012 0.7380 0.2332 0.016 Uiso 1 calc . . DR .
O7 O -0.922(3) 0.785(2) 0.2405(18) 0.019(10) Uani 1 d . . . .
O8 O -0.821(3) 0.821(2) 0.3705(18) 0.019(10) Uani 1 d . . . .
O9 O -0.607(3) 0.740(2) 0.3534(18) 0.018(10) Uani 1 d . . . .
O10 O -0.493(3) 0.858(2) 0.2711(17) 0.016(10) Uani 1 d . . . .
O11 O -0.594(3) 0.821(2) 0.1408(17) 0.018(10) Uani 1 d . . . .
O12 O -0.808(3) 0.902(2) 0.1576(18) 0.017(10) Uani 1 d . . . .
O13 O -0.935(3) 0.811(2) 0.133(2) 0.027(12) Uani 1 d . . . .
O14 O -0.971(3) 0.903(2) 0.2037(19) 0.023(11) Uani 1 d . . . .
O15 O -0.946(3) 0.732(2) 0.340(2) 0.024(11) Uani 1 d . . . .
O16 O -0.980(3) 0.854(2) 0.3296(19) 0.024(11) Uani 1 d . . . .
O17 O -0.757(3) 0.708(2) 0.409(2) 0.031(13) Uani 1 d . . . .
O18 O -0.677(3) 0.816(2) 0.4348(18) 0.025(12) Uani 1 d . . . .
O19 O -0.441(3) 0.738(2) 0.308(2) 0.022(11) Uani 1 d . . . .
O20 O -0.481(3) 0.830(2) 0.3776(18) 0.024(10) Uani 1 d . . . .
O21 O -0.431(3) 0.790(2) 0.1833(18) 0.018(10) Uani 1 d . . . .
O22 O -0.474(3) 0.913(2) 0.1747(19) 0.019(10) Uani 1 d . . . .
O23 O -0.733(3) 0.834(2) 0.0712(19) 0.021(11) Uani 1 d . . . .
O24 O -0.656(3) 0.938(2) 0.1088(19) 0.020(10) Uani 1 d . . . .
C1 C -0.804(4) 0.930(3) 0.287(3) 0.020(14) Uani 1 d . . . .
H1A H -0.8342 0.9337 0.3221 0.024 Uiso 1 calc . . R .
H1B H -0.8337 0.9590 0.2622 0.024 Uiso 1 calc . . R .
C2 C -0.661(5) 0.911(3) 0.336(3) 0.021(15) Uani 1 d . . . .
H2A H -0.6007 0.9268 0.3404 0.025 Uiso 1 calc . . R .
H2B H -0.6926 0.9159 0.3701 0.025 Uiso 1 calc . . R .
C3 C -0.658(4) 0.948(3) 0.240(3) 0.018(15) Uani 1 d . . . .
H3A H -0.6882 0.9752 0.2143 0.022 Uiso 1 calc . . R .
H3B H -0.5976 0.9643 0.2457 0.022 Uiso 1 calc . . R .
C4 C -0.708(5) 0.949(3) 0.293(3) 0.017(13) Uani 1 d . . . U
C5 C -0.707(5) 1.016(3) 0.313(3) 0.024(14) Uani 1 d . . . .
H5A H -0.7370 1.0424 0.2865 0.036 Uiso 1 calc . . R .
H5B H -0.6460 1.0302 0.3172 0.036 Uiso 1 calc . . R .
H5C H -0.7379 1.0193 0.3472 0.036 Uiso 1 calc . . R .
N1 N -0.428(3) 0.706(3) 0.039(2) 0.018(12) Uani 1 d . . D .
C111 C -0.423(4) 0.767(3) 0.010(3) 0.019(15) Uani 1 d . . D .
H11A H -0.3652 0.7694 -0.0088 0.022 Uiso 1 calc . . R .
H11B H -0.4692 0.7673 -0.0183 0.022 Uiso 1 calc . . R .
C112 C -0.434(5) 0.824(3) 0.043(3) 0.022(15) Uani 1 d . . . .
H11C H -0.3889 0.8245 0.0718 0.027 Uiso 1 calc . . R .
H11D H -0.4927 0.8243 0.0598 0.027 Uiso 1 calc . . R .
C113 C -0.423(5) 0.882(3) 0.009(3) 0.024(16) Uani 1 d . . . .
H11E H -0.4644 0.8796 -0.0215 0.028 Uiso 1 calc . . R .
H11F H -0.3626 0.8836 -0.0049 0.028 Uiso 1 calc . . R .
C114 C -0.442(5) 0.940(3) 0.041(3) 0.028(18) Uani 1 d . . . .
H11G H -0.4343 0.9759 0.0177 0.042 Uiso 1 calc . . R .
H11H H -0.4014 0.9428 0.0712 0.042 Uiso 1 calc . . R .
H11I H -0.5030 0.9391 0.0542 0.042 Uiso 1 calc . . R .
C121 C -0.357(4) 0.702(3) 0.082(2) 0.018(14) Uani 1 d . . D .
H12A H -0.3714 0.7321 0.1108 0.021 Uiso 1 calc . . DR .
H12B H -0.3606 0.6605 0.0989 0.021 Uiso 1 calc . . R .
C122 C -0.263(4) 0.713(3) 0.063(3) 0.022(15) Uani 1 d . . . .
H12C H -0.2569 0.7550 0.0493 0.026 Uiso 1 calc . . R .
H12D H -0.2476 0.6835 0.0347 0.026 Uiso 1 calc . . R .
C123 C -0.202(5) 0.704(3) 0.112(3) 0.025(15) Uani 1 d . . . .
H12E H -0.2183 0.7337 0.1397 0.030 Uiso 1 calc . . R .
H12F H -0.2115 0.6622 0.1264 0.030 Uiso 1 calc . . R .
C124 C -0.106(5) 0.711(4) 0.099(3) 0.04(2) Uani 1 d . . . .
H12G H -0.0705 0.7047 0.1313 0.054 Uiso 1 calc . . R .
H12H H -0.0949 0.7529 0.0854 0.054 Uiso 1 calc . . R .
H12I H -0.0883 0.6814 0.0716 0.054 Uiso 1 calc . . R .
C131 C -0.415(4) 0.657(3) -0.004(2) 0.018(14) Uani 1 d . . D .
H13A H -0.4591 0.6646 -0.0326 0.021 Uiso 1 calc . . R .
H13B H -0.3560 0.6626 -0.0198 0.021 Uiso 1 calc . . R .
C132 C -0.424(5) 0.591(3) 0.014(3) 0.022(15) Uani 1 d . . . .
H13C H -0.4849 0.5835 0.0265 0.026 Uiso 1 calc . . R .
H13D H -0.3831 0.5832 0.0440 0.026 Uiso 1 calc . . R .
C133 C -0.403(5) 0.548(3) -0.033(3) 0.031(18) Uani 1 d . . . .
H13E H -0.4435 0.5572 -0.0627 0.038 Uiso 1 calc . . R .
H13F H -0.3419 0.5570 -0.0454 0.038 Uiso 1 calc . . R .
C134 C -0.409(7) 0.482(4) -0.018(4) 0.05(3) Uani 1 d . . . .
H13G H -0.3948 0.4567 -0.0497 0.075 Uiso 1 calc . . R .
H13H H -0.4697 0.4726 -0.0068 0.075 Uiso 1 calc . . R .
H13I H -0.3681 0.4725 0.0106 0.075 Uiso 1 calc . . R .
C141 C -0.515(4) 0.700(3) 0.068(3) 0.022(14) Uani 1 d . . D .
H14A H -0.5169 0.6587 0.0851 0.026 Uiso 1 calc . . R .
H14B H -0.5174 0.7306 0.0968 0.026 Uiso 1 calc . . R .
C142 C -0.598(5) 0.707(4) 0.034(3) 0.029(18) Uani 1 d . . . .
H14C H -0.5936 0.6797 0.0022 0.035 Uiso 1 calc . . R .
H14D H -0.6028 0.7495 0.0214 0.035 Uiso 1 calc . . R .
C143 C -0.680(4) 0.690(4) 0.067(4) 0.04(2) Uani 1 d . . . .
H14E H -0.6778 0.7113 0.1013 0.043 Uiso 1 calc . . R .
H14F H -0.7330 0.7042 0.0472 0.043 Uiso 1 calc . . R .
C144 C -0.689(5) 0.621(4) 0.077(4) 0.04(2) Uani 1 d . . . .
H14G H -0.7427 0.6129 0.0979 0.060 Uiso 1 calc . . R .
H14H H -0.6376 0.6059 0.0967 0.060 Uiso 1 calc . . R .
H14I H -0.6934 0.5988 0.0427 0.060 Uiso 1 calc . . R .
N2 N -0.946(4) 0.841(3) 0.508(2) 0.019(12) Uani 1 d A . D .
C211 C -0.963(5) 0.785(3) 0.474(3) 0.023(15) Uani 1 d . . D .
H21A H -0.9052 0.7662 0.4642 0.027 Uiso 1 calc . . R .
H21B H -0.9913 0.7982 0.4403 0.027 Uiso 1 calc . . R .
C212 C -1.020(5) 0.735(3) 0.500(3) 0.026(16) Uani 1 d . . . .
H21C H -0.9984 0.7264 0.5361 0.031 Uiso 1 calc . . R .
H21D H -1.0817 0.7504 0.5026 0.031 Uiso 1 calc . . R .
C213 C -1.019(5) 0.676(4) 0.466(3) 0.032(18) Uani 1 d . . . .
H21E H -1.0696 0.6500 0.4769 0.038 Uiso 1 calc . . R .
H21F H -1.0257 0.6866 0.4281 0.038 Uiso 1 calc . . R .
C214 C -0.931(6) 0.640(4) 0.475(4) 0.05(3) Uani 1 d . . . .
H21G H -0.9319 0.6029 0.4535 0.076 Uiso 1 calc . . R .
H21H H -0.9252 0.6297 0.5130 0.076 Uiso 1 calc . . R .
H21I H -0.8814 0.6663 0.4642 0.076 Uiso 1 calc . . R .
C221 C -1.031(5) 0.869(3) 0.528(3) 0.023(16) Uani 1 d . . D U
H22A H -1.0626 0.8380 0.5497 0.028 Uiso 1 calc . . R .
H22B H -1.0153 0.9033 0.5529 0.028 Uiso 1 calc . . R .
C222 C -1.092(5) 0.893(3) 0.487(3) 0.024(16) Uani 1 d . . . .
H22C H -1.1021 0.8615 0.4594 0.029 Uiso 1 calc . . R .
H22D H -1.0648 0.9293 0.4691 0.029 Uiso 1 calc . . R .
C223 C -1.181(5) 0.912(4) 0.511(4) 0.04(2) Uani 1 d . . . .
H22E H -1.2127 0.8751 0.5225 0.044 Uiso 1 calc . . R .
H22F H -1.1694 0.9374 0.5434 0.044 Uiso 1 calc . . R .
C224 C -1.238(6) 0.948(4) 0.475(4) 0.05(2) Uani 1 d . . . .
H22G H -1.2932 0.9580 0.4932 0.069 Uiso 1 calc . . R .
H22H H -1.2512 0.9230 0.4431 0.069 Uiso 1 calc . . R .
H22I H -1.2079 0.9855 0.4640 0.069 Uiso 1 calc . . R .
C231 C -0.895(4) 0.886(3) 0.472(3) 0.019(14) Uani 1 d . . D .
H23A H -0.8389 0.8665 0.4617 0.023 Uiso 1 calc . . R .
H23B H -0.9302 0.8921 0.4393 0.023 Uiso 1 calc . . R .
C232 C -0.874(5) 0.949(3) 0.495(3) 0.029(18) Uani 1 d . . . .
H23C H -0.9294 0.9685 0.5082 0.035 Uiso 1 calc . . R .
H23D H -0.8337 0.9445 0.5261 0.035 Uiso 1 calc . . R .
C233 C -0.832(6) 0.987(4) 0.452(3) 0.04(2) Uani 1 d . . . .
H23E H -0.8684 0.9846 0.4194 0.047 Uiso 1 calc . . R .
H23F H -0.7731 0.9706 0.4441 0.047 Uiso 1 calc . . R .
C234 C -0.823(6) 1.055(4) 0.469(4) 0.04(2) Uani 1 d . . . .
H23G H -0.7962 1.0783 0.4395 0.063 Uiso 1 calc . . R .
H23H H -0.7865 1.0581 0.5007 0.063 Uiso 1 calc . . R .
H23I H -0.8821 1.0720 0.4763 0.063 Uiso 1 calc . . R .
C241 C -0.892(5) 0.825(4) 0.557(3) 0.029(14) Uani 1 d . . D U
H24C H -0.9316 0.8068 0.5843 0.035 Uiso 0.57(10) calc A 2 R .
H24D H -0.8679 0.8635 0.5724 0.035 Uiso 0.57(10) calc A 2 R .
H24A H -0.9168 0.7880 0.5746 0.035 Uiso 0.43(10) calc A 1 R .
H24B H -0.8948 0.8592 0.5831 0.035 Uiso 0.43(10) calc A 1 R .
C242 C -0.814(9) 0.780(7) 0.548(4) 0.028(16) Uani 0.57(10) d A 2 D U
H24E H -0.8364 0.7402 0.5352 0.034 Uiso 0.57(10) calc A 2 R .
H24F H -0.7731 0.7971 0.5211 0.034 Uiso 0.57(10) calc A 2 R .
C243 C -0.767(8) 0.773(6) 0.602(4) 0.027(18) Uani 0.57(10) d A 2 D U
H24G H -0.7398 0.8119 0.6123 0.032 Uiso 0.57(10) calc A 2 R .
H24H H -0.8109 0.7611 0.6296 0.032 Uiso 0.57(10) calc A 2 R .
C244 C -0.697(9) 0.723(6) 0.598(5) 0.03(2) Uani 0.57(10) d A 2 D U
H24I H -0.6679 0.7186 0.6326 0.041 Uiso 0.57(10) calc A 2 R .
H24J H -0.6533 0.7350 0.5709 0.041 Uiso 0.57(10) calc A 2 R .
H24K H -0.7244 0.6842 0.5877 0.041 Uiso 0.57(10) calc A 2 R .
C252 C -0.794(7) 0.813(9) 0.542(6) 0.030(17) Uani 0.43(10) d A 1 D U
H25A H -0.7926 0.7854 0.5108 0.036 Uiso 0.43(10) calc A 1 R .
H25B H -0.7665 0.8521 0.5323 0.036 Uiso 0.43(10) calc A 1 R .
C253 C -0.740(12) 0.783(7) 0.588(7) 0.029(17) Uani 0.43(10) d A 1 D U
H25C H -0.6766 0.7877 0.5792 0.035 Uiso 0.43(10) calc A 1 R .
H25D H -0.7516 0.8058 0.6213 0.035 Uiso 0.43(10) calc A 1 R .
C254 C -0.761(12) 0.715(6) 0.596(7) 0.03(2) Uani 0.43(10) d A 1 D U
H25E H -0.7283 0.7003 0.6275 0.042 Uiso 0.43(10) calc A 1 R .
H25F H -0.7430 0.6919 0.5646 0.042 Uiso 0.43(10) calc A 1 R .
H25G H -0.8243 0.7101 0.6022 0.042 Uiso 0.43(10) calc A 1 R .
N3 N -0.221(4) 0.917(3) 0.251(2) 0.026(14) Uani 1 d . . D .
C311 C -0.303(5) 0.955(3) 0.262(3) 0.027(16) Uani 1 d . . D .
H31A H -0.2897 0.9983 0.2517 0.032 Uiso 1 calc . . R .
H31B H -0.3512 0.9407 0.2390 0.032 Uiso 1 calc . . R .
C312 C -0.334(4) 0.955(3) 0.319(3) 0.028(17) Uani 1 d . . D .
H31C H -0.3413 0.9124 0.3317 0.034 Uiso 1 calc . . R .
H31D H -0.2900 0.9755 0.3424 0.034 Uiso 1 calc . . R .
C313 C -0.422(5) 0.988(4) 0.325(4) 0.04(2) Uani 1 d . . D .
H31E H -0.4657 0.9677 0.3016 0.045 Uiso 1 calc . . R .
H31F H -0.4146 1.0308 0.3112 0.045 Uiso 1 calc . . DR .
C314 C -0.457(5) 0.991(4) 0.382(4) 0.04(2) Uani 1 d . . . .
H31G H -0.5111 1.0159 0.3830 0.059 Uiso 1 calc . . R .
H31H H -0.4129 1.0089 0.4057 0.059 Uiso 1 calc . . R .
H31I H -0.4712 0.9491 0.3943 0.059 Uiso 1 calc . . R .
C321 C -0.246(5) 0.850(3) 0.260(3) 0.028(17) Uani 1 d . . D .
H32A H -0.2967 0.8399 0.2363 0.034 Uiso 1 calc . . R .
H32B H -0.2674 0.8451 0.2974 0.034 Uiso 1 calc . . R .
C322 C -0.175(5) 0.801(4) 0.251(3) 0.028(17) Uani 1 d . . . .
H32C H -0.1499 0.8062 0.2142 0.033 Uiso 1 calc . . R .
H32D H -0.1262 0.8069 0.2767 0.033 Uiso 1 calc . . R .
C323 C -0.214(6) 0.737(3) 0.257(3) 0.032(18) Uani 1 d . . . .
H32E H -0.2496 0.7363 0.2898 0.039 Uiso 1 calc . . R .
H32F H -0.2545 0.7299 0.2263 0.039 Uiso 1 calc . . R .
C324 C -0.149(6) 0.687(4) 0.259(4) 0.04(2) Uani 1 d . . . .
H32G H -0.1800 0.6475 0.2629 0.062 Uiso 1 calc . . R .
H32H H -0.1091 0.6928 0.2890 0.062 Uiso 1 calc . . R .
H32I H -0.1148 0.6860 0.2254 0.062 Uiso 1 calc . . R .
C331 C -0.147(5) 0.931(4) 0.289(4) 0.040(17) Uani 1 d . . D U
H33A H -0.1660 0.9215 0.3262 0.048 Uiso 1 calc . . R .
H33B H -0.0961 0.9044 0.2809 0.048 Uiso 1 calc . . R .
C332 C -0.115(6) 0.997(4) 0.288(4) 0.051(17) Uani 1 d . . . U
H33C H -0.1640 1.0241 0.3003 0.061 Uiso 1 calc . . R .
H33D H -0.1001 1.0083 0.2512 0.061 Uiso 1 calc . . R .
C333 C -0.035(6) 1.008(4) 0.324(4) 0.059(19) Uani 1 d . . D U
H33E H 0.0025 0.9704 0.3259 0.071 Uiso 1 calc B 1 R .
H33F H 0.0014 1.0421 0.3106 0.071 Uiso 1 calc B 1 R .
C335 C -0.071(9) 1.023(6) 0.379(4) 0.09(3) Uani 1 d . . D U
H33G H -0.1080 0.9886 0.3912 0.136 Uiso 1 calc . . R .
H33H H -0.1067 1.0601 0.3766 0.136 Uiso 1 calc . . R .
H33I H -0.0223 1.0290 0.4038 0.136 Uiso 1 calc . . R .
C341 C -0.189(5) 0.926(4) 0.195(3) 0.033(15) Uani 1 d C . D U
H34A H -0.1294 0.9082 0.1921 0.039 Uiso 1 calc . . R .
H34B H -0.1827 0.9711 0.1891 0.039 Uiso 1 calc . . R .
C342 C -0.245(5) 0.901(4) 0.150(3) 0.034(14) Uani 1 d . . D U
H34E H -0.2978 0.9269 0.1451 0.041 Uiso 0.36(11) calc C 2 R .
H34F H -0.2657 0.8590 0.1599 0.041 Uiso 0.36(11) calc C 2 R .
H34C H -0.3082 0.9094 0.1565 0.041 Uiso 0.64(11) calc C 1 R .
H34D H -0.2374 0.8555 0.1476 0.041 Uiso 0.64(11) calc C 1 R .
C343 C -0.196(15) 0.897(10) 0.097(6) 0.036(18) Uani 0.36(11) d C 2 D U
H34G H -0.2359 0.8807 0.0687 0.043 Uiso 0.36(11) calc C 2 R .
H34H H -0.1460 0.8673 0.1002 0.043 Uiso 0.36(11) calc C 2 R .
C344 C -0.160(16) 0.959(10) 0.079(10) 0.04(3) Uani 0.36(11) d C 2 D U
H34I H -0.1287 0.9542 0.0447 0.056 Uiso 0.36(11) calc C 2 R .
H34J H -0.1185 0.9743 0.1059 0.056 Uiso 0.36(11) calc C 2 R .
H34K H -0.2085 0.9877 0.0746 0.056 Uiso 0.36(11) calc C 2 R .
C353 C -0.216(6) 0.931(6) 0.097(4) 0.034(17) Uani 0.64(11) d C 1 D U
H35A H -0.2503 0.9128 0.0675 0.041 Uiso 0.64(11) calc C 1 R .
H35B H -0.2288 0.9750 0.0989 0.041 Uiso 0.64(11) calc C 1 R .
C354 C -0.118(6) 0.922(7) 0.086(5) 0.04(2) Uani 0.64(11) d C 1 D U
H35C H -0.1027 0.9415 0.0523 0.056 Uiso 0.64(11) calc C 1 R .
H35D H -0.1049 0.8776 0.0838 0.056 Uiso 0.64(11) calc C 1 R .
H35E H -0.0834 0.9399 0.1151 0.056 Uiso 0.64(11) calc C 1 R .
OW1 O -0.910(5) 1.023(3) 0.175(4) 0.08(2) Uani 1 d . . . U
HW1A H -0.8687 0.9966 0.1822 0.122 Uiso 1 d . . DG .
HW1B H -0.9093 1.0519 0.1994 0.122 Uiso 1 d . . DG .
OW2 O -0.787(4) 0.591(3) 0.358(3) 0.056(18) Uani 1 d . . . .
HW2A H -0.7822 0.5650 0.3841 0.084 Uiso 1 d . . DG .
HW2B H -0.8242 0.5762 0.3343 0.084 Uiso 1 d . . G .
OW3 O -0.950(4) 0.605(3) 0.320(4) 0.08(3) Uani 1 d . . . U
HW3A H -0.9684 0.6347 0.3404 0.123 Uiso 1 d . . DG .
HW3B H -0.9406 0.6198 0.2877 0.123 Uiso 1 d . . DG .
OW4 O -0.765(5) 0.672(4) 0.198(5) 0.11(4) Uani 1 d . . . .
HW4A H -0.7699 0.6564 0.2299 0.159 Uiso 1 d . . DG .
HW4B H -0.7989 0.6530 0.1760 0.159 Uiso 1 d . . DG .
OW5 O -0.626(4) 0.620(3) 0.321(3) 0.036(14) Uani 1 d . . . .
HW5A H -0.6801 0.6065 0.3247 0.054 Uiso 1 d . . G .
HW5B H -0.6121 0.6200 0.2874 0.054 Uiso 1 d . . DG .
OW6 O -0.631(3) 1.117(2) 0.201(2) 0.036(13) Uani 1 d . . . .
HW6A H -0.6106 1.0955 0.2270 0.053 Uiso 1 d . . DG .
HW6B H -0.6884 1.1187 0.2026 0.053 Uiso 1 d . . DG .
OW7 O -0.747(3) 1.055(3) 0.127(3) 0.039(14) Uani 1 d . . . .
HW7A H -0.7992 1.0422 0.1368 0.058 Uiso 1 d . . DG .
HW7B H -0.7228 1.0750 0.1530 0.058 Uiso 1 d . . DG .
OW8 O -0.416(4) 0.658(3) 0.197(2) 0.038(13) Uani 1 d . . . .
HW8A H -0.4074 0.6969 0.1978 0.057 Uiso 1 d . . DG .
HW8B H -0.4549 0.6490 0.1722 0.057 Uiso 1 d . . DG .
OW9 O -0.515(4) 1.043(3) 0.148(2) 0.035(13) Uani 1 d . . . .
HW9A H -0.5565 1.0703 0.1454 0.052 Uiso 1 d . . DG .
HW9B H -0.4818 1.0449 0.1191 0.052 Uiso 1 d . . DG .
OW10 O -0.587(4) 0.655(3) 0.217(2) 0.038(14) Uani 1 d . . . .
HW1C H -0.5377 0.6644 0.2326 0.057 Uiso 1 d . . DG .
HW1D H -0.5838 0.6637 0.1831 0.057 Uiso 1 d . . DG .
OW11 O -0.951(7) 0.661(4) 0.205(4) 0.12(4) Uani 1 d . . . U
HW1E H -0.8940 0.6626 0.2068 0.182 Uiso 1 d . . DG .
HW1F H -0.9673 0.6294 0.1864 0.182 Uiso 1 d . . DG .


_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 O1 2.37(4) . ?
Mo1 O4 2.29(4) . ?
Mo1 O7 1.94(5) . ?
Mo1 O12 1.93(5) . ?
Mo1 O13 1.69(5) . ?
Mo1 O14 1.71(5) . ?
Mo2 O1 2.34(4) . ?
Mo2 O5 2.32(4) . ?
Mo2 O7 1.92(4) . ?
Mo2 O8 1.92(4) . ?
Mo2 O15 1.72(5) . ?
Mo2 O16 1.71(5) . ?
Mo3 O2 2.32(4) . ?
Mo3 O5 2.33(4) . ?
Mo3 O8 1.92(4) . ?
Mo3 O9 1.95(4) . ?
Mo3 O17 1.71(5) . ?
Mo3 O18 1.70(5) . ?
Mo4 O2 2.35(4) . ?
Mo4 O6 2.31(4) . ?
Mo4 O9 1.95(5) . ?
Mo4 O10 1.93(4) . ?
Mo4 O19 1.72(5) . ?
Mo4 O20 1.70(5) . ?
Mo5 O3 2.35(4) . ?
Mo5 O6 2.29(4) . ?
Mo5 O10 1.92(4) . ?
Mo5 O11 1.91(4) . ?
Mo5 O21 1.72(4) . ?
Mo5 O22 1.72(4) . ?
Mo6 O3 2.35(4) . ?
Mo6 O4 2.28(5) . ?
Mo6 O11 1.94(4) . ?
Mo6 O12 1.93(4) . ?
Mo6 O23 1.71(5) . ?
Mo6 O24 1.71(5) . ?
Cr O1 1.97(4) . ?
Cr O2 1.98(4) . ?
Cr O3 1.95(4) . ?
Cr O4 1.98(5) . ?
Cr O5 1.97(4) . ?
Cr O6 1.95(4) . ?
O1 C1 1.45(8) . ?
O2 C2 1.46(8) . ?
O3 C3 1.45(8) . ?
O4 H4 0.8600 . ?
O5 H5 0.8600 . ?
O6 H6 0.8600 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C4 1.53(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C4 1.53(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.54(9) . ?
C4 C5 1.54(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N1 C111 1.52(8) . ?
N1 C121 1.53(7) . ?
N1 C131 1.53(7) . ?
N1 C141 1.52(7) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C111 C112 1.51(9) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C113 1.52(9) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C113 C114 1.52(10) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C121 C122 1.53(9) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C122 C123 1.53(9) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C123 C124 1.51(10) . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C131 C132 1.51(9) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C132 C133 1.53(10) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C133 C134 1.50(11) . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C141 C142 1.52(10) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C142 C143 1.53(10) . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C143 C144 1.53(11) . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
N2 C211 1.52(8) . ?
N2 C221 1.52(8) . ?
N2 C231 1.54(7) . ?
N2 C241 1.51(8) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C211 C212 1.53(9) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C212 C213 1.53(10) . ?
C213 H21E 0.9900 . ?
C213 H21F 0.9900 . ?
C213 C214 1.56(11) . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C221 C222 1.49(10) . ?
C222 H22C 0.9900 . ?
C222 H22D 0.9900 . ?
C222 C223 1.53(10) . ?
C223 H22E 0.9900 . ?
C223 H22F 0.9900 . ?
C223 C224 1.47(11) . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C231 C232 1.52(9) . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
C232 C233 1.51(10) . ?
C233 H23E 0.9900 . ?
C233 H23F 0.9900 . ?
C233 C234 1.54(11) . ?
C234 H23G 0.9800 . ?
C234 H23H 0.9800 . ?
C234 H23I 0.9800 . ?
C241 H24C 0.9900 . ?
C241 H24D 0.9900 . ?
C241 H24A 0.9900 . ?
C241 H24B 0.9900 . ?
C241 C242 1.54(14) . ?
C241 C252 1.54(8) . ?
C242 H24E 0.9900 . ?
C242 H24F 0.9900 . ?
C242 C243 1.53(8) . ?
C243 H24G 0.9900 . ?
C243 H24H 0.9900 . ?
C243 C244 1.52(8) . ?
C244 H24I 0.9800 . ?
C244 H24J 0.9800 . ?
C244 H24K 0.9800 . ?
C252 H25A 0.9900 . ?
C252 H25B 0.9900 . ?
C252 C253 1.54(9) . ?
C253 H25C 0.9900 . ?
C253 H25D 0.9900 . ?
C253 C254 1.53(9) . ?
C254 H25E 0.9800 . ?
C254 H25F 0.9800 . ?
C254 H25G 0.9800 . ?
N3 C311 1.52(8) . ?
N3 C321 1.53(8) . ?
N3 C331 1.51(9) . ?
N3 C341 1.51(8) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C311 C312 1.51(7) . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
C312 C313 1.51(7) . ?
C313 H31E 0.9900 . ?
C313 H31F 0.9900 . ?
C313 C314 1.54(12) . ?
C314 H31G 0.9800 . ?
C314 H31H 0.9800 . ?
C314 H31I 0.9800 . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C321 C322 1.53(10) . ?
C322 H32C 0.9900 . ?
C322 H32D 0.9900 . ?
C322 C323 1.52(10) . ?
C323 H32E 0.9900 . ?
C323 H32F 0.9900 . ?
C323 C324 1.48(11) . ?
C324 H32G 0.9800 . ?
C324 H32H 0.9800 . ?
C324 H32I 0.9800 . ?
C331 H33A 0.9900 . ?
C331 H33B 0.9900 . ?
C331 C332 1.51(11) . ?
C332 H33C 0.9900 . ?
C332 H33D 0.9900 . ?
C332 C333 1.54(12) . ?
C333 H33E 0.9900 . ?
C333 H33F 0.9900 . ?
C333 C335 1.50(6) . ?
C335 H33G 0.9800 . ?
C335 H33H 0.9800 . ?
C335 H33I 0.9800 . ?
C341 H34A 0.9900 . ?
C341 H34B 0.9900 . ?
C341 C342 1.52(10) . ?
C342 H34E 0.9900 . ?
C342 H34F 0.9900 . ?
C342 H34C 0.9900 . ?
C342 H34D 0.9900 . ?
C342 C343 1.53(9) . ?
C342 C353 1.53(8) . ?
C343 H34G 0.9900 . ?
C343 H34H 0.9900 . ?
C343 C344 1.53(9) . ?
C344 H34I 0.9800 . ?
C344 H34J 0.9800 . ?
C344 H34K 0.9800 . ?
C353 H35A 0.9900 . ?
C353 H35B 0.9900 . ?
C353 C354 1.52(8) . ?
C354 H35C 0.9800 . ?
C354 H35D 0.9800 . ?
C354 H35E 0.9800 . ?
OW1 HW1A 0.8709 . ?
OW1 HW1B 0.8692 . ?
OW2 HW2A 0.8696 . ?
OW2 HW2B 0.8700 . ?
OW3 HW3A 0.8704 . ?
OW3 HW3B 0.8696 . ?
OW4 HW4A 0.8694 . ?
OW4 HW4B 0.8696 . ?
OW5 HW5A 0.8700 . ?
OW5 HW5B 0.8701 . ?
OW6 HW6A 0.8696 . ?
OW6 HW6B 0.8701 . ?
OW7 HW7A 0.8697 . ?
OW7 HW7B 0.8702 . ?
OW8 HW8A 0.8689 . ?
OW8 HW8B 0.8696 . ?
OW9 HW9A 0.8693 . ?
OW9 HW9B 0.8717 . ?
OW10 HW1C 0.8704 . ?
OW10 HW1D 0.8692 . ?
OW11 HW1E 0.8701 . ?
OW11 HW1F 0.8700 . ?

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
O4 Mo1 O1 70.2(15) . . ?
O7 Mo1 O1 70.5(16) . . ?
O7 Mo1 O4 83.3(17) . . ?
O12 Mo1 O1 82.0(17) . . ?
O12 Mo1 O4 70.4(17) . . ?
O12 Mo1 O7 147.2(18) . . ?
O13 Mo1 O1 162(2) . . ?
O13 Mo1 O4 95(2) . . ?
O13 Mo1 O7 99(2) . . ?
O13 Mo1 O12 103(2) . . ?
O13 Mo1 O14 106(2) . . ?
O14 Mo1 O1 90.1(19) . . ?
O14 Mo1 O4 157.3(19) . . ?
O14 Mo1 O7 101(2) . . ?
O14 Mo1 O12 96(2) . . ?
O5 Mo2 O1 70.3(14) . . ?
O7 Mo2 O1 71.5(17) . . ?
O7 Mo2 O5 82.3(17) . . ?
O7 Mo2 O8 146.6(19) . . ?
O8 Mo2 O1 80.8(17) . . ?
O8 Mo2 O5 70.9(17) . . ?
O15 Mo2 O1 161(2) . . ?
O15 Mo2 O5 93(2) . . ?
O15 Mo2 O7 99(2) . . ?
O15 Mo2 O8 102(2) . . ?
O16 Mo2 O1 92.2(19) . . ?
O16 Mo2 O5 159.6(19) . . ?
O16 Mo2 O7 102(2) . . ?
O16 Mo2 O8 97(2) . . ?
O16 Mo2 O15 106(2) . . ?
O2 Mo3 O5 70.8(14) . . ?
O8 Mo3 O2 82.7(17) . . ?
O8 Mo3 O5 70.8(17) . . ?
O8 Mo3 O9 148.1(19) . . ?
O9 Mo3 O2 72.2(17) . . ?
O9 Mo3 O5 82.3(17) . . ?
O17 Mo3 O2 162(2) . . ?
O17 Mo3 O5 94(2) . . ?
O17 Mo3 O8 102(2) . . ?
O17 Mo3 O9 97(2) . . ?
O18 Mo3 O2 90(2) . . ?
O18 Mo3 O5 158(2) . . ?
O18 Mo3 O8 97(2) . . ?
O18 Mo3 O9 102(2) . . ?
O18 Mo3 O17 106(3) . . ?
O6 Mo4 O2 69.3(15) . . ?
O9 Mo4 O2 71.4(16) . . ?
O9 Mo4 O6 83.1(17) . . ?
O10 Mo4 O2 81.3(16) . . ?
O10 Mo4 O6 71.3(17) . . ?
O10 Mo4 O9 147.8(18) . . ?
O19 Mo4 O2 160.2(19) . . ?
O19 Mo4 O6 93.6(19) . . ?
O19 Mo4 O9 97(2) . . ?
O19 Mo4 O10 103(2) . . ?
O20 Mo4 O2 93.3(19) . . ?
O20 Mo4 O6 160.2(19) . . ?
O20 Mo4 O9 101(2) . . ?
O20 Mo4 O10 97(2) . . ?
O20 Mo4 O19 105(2) . . ?
O6 Mo5 O3 69.6(15) . . ?
O10 Mo5 O3 82.2(16) . . ?
O10 Mo5 O6 72.0(17) . . ?
O11 Mo5 O3 71.9(17) . . ?
O11 Mo5 O6 82.2(17) . . ?
O11 Mo5 O10 148.5(19) . . ?
O21 Mo5 O3 162.4(19) . . ?
O21 Mo5 O6 94.6(18) . . ?
O21 Mo5 O10 101(2) . . ?
O21 Mo5 O11 99(2) . . ?
O21 Mo5 O22 106(2) . . ?
O22 Mo5 O3 90.7(19) . . ?
O22 Mo5 O6 157.8(19) . . ?
O22 Mo5 O10 96(2) . . ?
O22 Mo5 O11 102(2) . . ?
O4 Mo6 O3 70.0(15) . . ?
O11 Mo6 O3 71.5(17) . . ?
O11 Mo6 O4 83.0(17) . . ?
O12 Mo6 O3 82.0(17) . . ?
O12 Mo6 O4 70.4(17) . . ?
O12 Mo6 O11 147.5(18) . . ?
O23 Mo6 O3 162(2) . . ?
O23 Mo6 O4 95(2) . . ?
O23 Mo6 O11 98(2) . . ?
O23 Mo6 O12 103(2) . . ?
O23 Mo6 O24 105(2) . . ?
O24 Mo6 O3 91(2) . . ?
O24 Mo6 O4 158(2) . . ?
O24 Mo6 O11 101(2) . . ?
O24 Mo6 O12 97(2) . . ?
O1 Cr O2 93.0(18) . . ?
O1 Cr O4 85.3(17) . . ?
O1 Cr O5 85.8(18) . . ?
O2 Cr O4 177(2) . . ?
O3 Cr O1 92.6(18) . . ?
O3 Cr O2 92.0(19) . . ?
O3 Cr O4 85.2(19) . . ?
O3 Cr O5 177(2) . . ?
O5 Cr O2 85.9(18) . . ?
O5 Cr O4 96.8(18) . . ?
O6 Cr O1 177.2(19) . . ?
O6 Cr O2 85.0(18) . . ?
O6 Cr O3 85.6(18) . . ?
O6 Cr O4 96.5(18) . . ?
O6 Cr O5 96.0(18) . . ?
Mo2 O1 Mo1 91.5(14) . . ?
Cr O1 Mo1 100.9(17) . . ?
Cr O1 Mo2 101.8(18) . . ?
C1 O1 Mo1 122(4) . . ?
C1 O1 Mo2 119(4) . . ?
C1 O1 Cr 117(4) . . ?
Mo3 O2 Mo4 92.2(15) . . ?
Cr O2 Mo3 101.8(18) . . ?
Cr O2 Mo4 101.7(18) . . ?
C2 O2 Mo3 120(4) . . ?
C2 O2 Mo4 122(4) . . ?
C2 O2 Cr 115(4) . . ?
Mo6 O3 Mo5 90.7(15) . . ?
Cr O3 Mo5 101.3(18) . . ?
Cr O3 Mo6 101.6(18) . . ?
C3 O3 Mo5 121(4) . . ?
C3 O3 Mo6 120(4) . . ?
C3 O3 Cr 117(4) . . ?
Mo1 O4 Mo6 94.1(16) . . ?
Mo1 O4 H4 117.4 . . ?
Mo6 O4 H4 117.3 . . ?
Cr O4 Mo1 103.5(19) . . ?
Cr O4 Mo6 103.1(18) . . ?
Cr O4 H4 117.7 . . ?
Mo2 O5 Mo3 92.0(15) . . ?
Mo2 O5 H5 118.8 . . ?
Mo3 O5 H5 118.8 . . ?
Cr O5 Mo2 102.2(18) . . ?
Cr O5 Mo3 101.5(17) . . ?
Cr O5 H5 118.9 . . ?
Mo4 O6 H6 117.8 . . ?
Mo5 O6 Mo4 92.1(15) . . ?
Mo5 O6 H6 117.8 . . ?
Cr O6 Mo4 103.9(18) . . ?
Cr O6 Mo5 103.5(18) . . ?
Cr O6 H6 117.8 . . ?
Mo2 O7 Mo1 121(2) . . ?
Mo3 O8 Mo2 121(2) . . ?
Mo3 O9 Mo4 119(2) . . ?
Mo5 O10 Mo4 119(2) . . ?
Mo5 O11 Mo6 121(2) . . ?
Mo1 O12 Mo6 120(2) . . ?
O1 C1 H1A 108.6 . . ?
O1 C1 H1B 108.8 . . ?
O1 C1 C4 114(5) . . ?
H1A C1 H1B 107.5 . . ?
C4 C1 H1A 108.5 . . ?
C4 C1 H1B 109.0 . . ?
O2 C2 H2A 108.5 . . ?
O2 C2 H2B 108.2 . . ?
O2 C2 C4 115(5) . . ?
H2A C2 H2B 107.5 . . ?
C4 C2 H2A 108.4 . . ?
C4 C2 H2B 108.8 . . ?
O3 C3 H3A 109.0 . . ?
O3 C3 H3B 108.6 . . ?
O3 C3 C4 114(5) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 108.5 . . ?
C1 C4 C2 111(5) . . ?
C1 C4 C3 112(5) . . ?
C1 C4 C5 107(6) . . ?
C2 C4 C3 111(6) . . ?
C2 C4 C5 108(5) . . ?
C5 C4 C3 107(5) . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.1 . . ?
C4 C5 H5C 109.4 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C121 N1 C111 111(5) . . ?
C121 N1 C141 105(5) . . ?
C131 N1 C111 105(5) . . ?
C131 N1 C121 112(5) . . ?
C131 N1 C141 112(5) . . ?
C141 N1 C111 111(5) . . ?
N1 C111 H11A 108.8 . . ?
N1 C111 H11B 107.6 . . ?
H11A C111 H11B 107.4 . . ?
C112 C111 N1 117(5) . . ?
C112 C111 H11A 108.2 . . ?
C112 C111 H11B 107.8 . . ?
C111 C112 H11C 109.0 . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 C113 111(6) . . ?
H11C C112 H11D 108.0 . . ?
C113 C112 H11C 109.7 . . ?
C113 C112 H11D 109.0 . . ?
C112 C113 H11E 109.4 . . ?
C112 C113 H11F 108.7 . . ?
C112 C113 C114 112(6) . . ?
H11E C113 H11F 107.9 . . ?
C114 C113 H11E 109.2 . . ?
C114 C113 H11F 109.1 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.4 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
N1 C121 H12A 108.2 . . ?
N1 C121 H12B 108.7 . . ?
H12A C121 H12B 107.5 . . ?
C122 C121 N1 115(5) . . ?
C122 C121 H12A 108.5 . . ?
C122 C121 H12B 108.6 . . ?
C121 C122 H12C 110.3 . . ?
C121 C122 H12D 110.2 . . ?
C121 C122 C123 107(5) . . ?
H12C C122 H12D 108.4 . . ?
C123 C122 H12C 110.2 . . ?
C123 C122 H12D 110.2 . . ?
C122 C123 H12E 108.8 . . ?
C122 C123 H12F 108.9 . . ?
H12E C123 H12F 107.7 . . ?
C124 C123 C122 114(6) . . ?
C124 C123 H12E 108.4 . . ?
C124 C123 H12F 109.0 . . ?
C123 C124 H12G 109.6 . . ?
C123 C124 H12H 109.7 . . ?
C123 C124 H12I 109.1 . . ?
H12G C124 H12H 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
N1 C131 H13A 107.8 . . ?
N1 C131 H13B 108.3 . . ?
H13A C131 H13B 107.3 . . ?
C132 C131 N1 117(5) . . ?
C132 C131 H13A 108.4 . . ?
C132 C131 H13B 108.1 . . ?
C131 C132 H13C 109.6 . . ?
C131 C132 H13D 109.9 . . ?
C131 C132 C133 110(6) . . ?
H13C C132 H13D 108.2 . . ?
C133 C132 H13C 109.5 . . ?
C133 C132 H13D 110.0 . . ?
C132 C133 H13E 109.1 . . ?
C132 C133 H13F 108.6 . . ?
H13E C133 H13F 107.7 . . ?
C134 C133 C132 113(7) . . ?
C134 C133 H13E 109.2 . . ?
C134 C133 H13F 109.1 . . ?
C133 C134 H13G 108.8 . . ?
C133 C134 H13H 109.7 . . ?
C133 C134 H13I 109.8 . . ?
H13G C134 H13H 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
N1 C141 H14A 108.5 . . ?
N1 C141 H14B 108.2 . . ?
H14A C141 H14B 107.3 . . ?
C142 C141 N1 116(6) . . ?
C142 C141 H14A 108.1 . . ?
C142 C141 H14B 107.9 . . ?
C141 C142 H14C 109.5 . . ?
C141 C142 H14D 109.8 . . ?
C141 C142 C143 110(6) . . ?
H14C C142 H14D 108.2 . . ?
C143 C142 H14C 109.1 . . ?
C143 C142 H14D 109.9 . . ?
C142 C143 H14E 108.2 . . ?
C142 C143 H14F 109.4 . . ?
H14E C143 H14F 107.8 . . ?
C144 C143 C142 114(7) . . ?
C144 C143 H14E 108.5 . . ?
C144 C143 H14F 109.1 . . ?
C143 C144 H14G 109.7 . . ?
C143 C144 H14H 109.6 . . ?
C143 C144 H14I 109.0 . . ?
H14G C144 H14H 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C211 N2 C231 106(5) . . ?
C211 N2 C241 112(5) . . ?
C221 N2 C211 112(5) . . ?
C221 N2 C231 111(5) . . ?
C221 N2 C241 106(5) . . ?
C241 N2 C231 111(5) . . ?
N2 C211 H21A 108.6 . . ?
N2 C211 H21B 108.2 . . ?
N2 C211 C212 115(6) . . ?
H21A C211 H21B 107.5 . . ?
C212 C211 H21A 108.8 . . ?
C212 C211 H21B 108.2 . . ?
C211 C212 H21C 109.3 . . ?
C211 C212 H21D 109.9 . . ?
H21C C212 H21D 108.1 . . ?
C213 C212 C211 111(6) . . ?
C213 C212 H21C 109.5 . . ?
C213 C212 H21D 109.0 . . ?
C212 C213 H21E 110.0 . . ?
C212 C213 H21F 109.1 . . ?
H21E C213 H21F 108.0 . . ?
C214 C213 C212 111(7) . . ?
C214 C213 H21E 110.0 . . ?
C214 C213 H21F 108.9 . . ?
C213 C214 H21G 109.2 . . ?
C213 C214 H21H 109.1 . . ?
C213 C214 H21I 110.2 . . ?
H21G C214 H21H 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
N2 C221 H22A 108.2 . . ?
N2 C221 H22B 108.3 . . ?
H22A C221 H22B 107.4 . . ?
C222 C221 N2 116(6) . . ?
C222 C221 H22A 107.8 . . ?
C222 C221 H22B 108.4 . . ?
C221 C222 H22C 109.4 . . ?
C221 C222 H22D 108.9 . . ?
C221 C222 C223 112(6) . . ?
H22C C222 H22D 108.0 . . ?
C223 C222 H22C 109.5 . . ?
C223 C222 H22D 109.3 . . ?
C222 C223 H22E 108.6 . . ?
C222 C223 H22F 108.7 . . ?
H22E C223 H22F 107.6 . . ?
C224 C223 C222 115(7) . . ?
C224 C223 H22E 108.3 . . ?
C224 C223 H22F 108.9 . . ?
C223 C224 H22G 109.6 . . ?
C223 C224 H22H 109.7 . . ?
C223 C224 H22I 109.1 . . ?
H22G C224 H22H 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
N2 C231 H23A 108.0 . . ?
N2 C231 H23B 108.1 . . ?
H23A C231 H23B 107.3 . . ?
C232 C231 N2 117(5) . . ?
C232 C231 H23A 107.8 . . ?
C232 C231 H23B 107.9 . . ?
C231 C232 H23C 109.9 . . ?
C231 C232 H23D 110.0 . . ?
H23C C232 H23D 108.4 . . ?
C233 C232 C231 109(6) . . ?
C233 C232 H23C 110.5 . . ?
C233 C232 H23D 109.5 . . ?
C232 C233 H23E 108.5 . . ?
C232 C233 H23F 109.6 . . ?
C232 C233 C234 112(7) . . ?
H23E C233 H23F 107.9 . . ?
C234 C233 H23E 108.7 . . ?
C234 C233 H23F 109.6 . . ?
C233 C234 H23G 109.5 . . ?
C233 C234 H23H 109.0 . . ?
C233 C234 H23I 109.9 . . ?
H23G C234 H23H 109.5 . . ?
H23G C234 H23I 109.5 . . ?
H23H C234 H23I 109.5 . . ?
N2 C241 H24C 108.7 . . ?
N2 C241 H24D 107.7 . . ?
N2 C241 H24A 109.9 . . ?
N2 C241 H24B 108.8 . . ?
N2 C241 C242 116(6) . . ?
N2 C241 C252 111(7) . . ?
H24C C241 H24D 107.4 . . ?
H24C C241 H24A 32.3 . . ?
H24C C241 H24B 78.4 . . ?
H24D C241 H24A 132.5 . . ?
H24D C241 H24B 30.7 . . ?
H24A C241 H24B 108.0 . . ?
C242 C241 H24C 109.3 . . ?
C242 C241 H24D 107.5 . . ?
C242 C241 H24A 80.8 . . ?
C242 C241 H24B 128.1 . . ?
C242 C241 C252 29(7) . . ?
C252 C241 H24C 133.2 . . ?
C252 C241 H24D 82.5 . . ?
C252 C241 H24A 109.1 . . ?
C252 C241 H24B 109.8 . . ?
C241 C242 H24E 109.4 . . ?
C241 C242 H24F 111.3 . . ?
H24E C242 H24F 108.5 . . ?
C243 C242 C241 107(8) . . ?
C243 C242 H24E 110.1 . . ?
C243 C242 H24F 110.4 . . ?
C242 C243 H24G 109.4 . . ?
C242 C243 H24H 109.6 . . ?
H24G C243 H24H 108.1 . . ?
C244 C243 C242 110(10) . . ?
C244 C243 H24G 110.1 . . ?
C244 C243 H24H 109.2 . . ?
C243 C244 H24I 109.2 . . ?
C243 C244 H24J 109.1 . . ?
C243 C244 H24K 110.1 . . ?
H24I C244 H24J 109.5 . . ?
H24I C244 H24K 109.5 . . ?
H24J C244 H24K 109.5 . . ?
C241 C252 H25A 109.6 . . ?
C241 C252 H25B 108.8 . . ?
H25A C252 H25B 107.9 . . ?
C253 C252 C241 114(10) . . ?
C253 C252 H25A 109.4 . . ?
C253 C252 H25B 106.8 . . ?
C252 C253 H25C 111.0 . . ?
C252 C253 H25D 108.4 . . ?
H25C C253 H25D 107.6 . . ?
C254 C253 C252 113(10) . . ?
C254 C253 H25C 108.4 . . ?
C254 C253 H25D 107.7 . . ?
C253 C254 H25E 110.6 . . ?
C253 C254 H25F 108.6 . . ?
C253 C254 H25G 109.2 . . ?
H25E C254 H25F 109.5 . . ?
H25E C254 H25G 109.5 . . ?
H25F C254 H25G 109.5 . . ?
C321 N3 C311 108(5) . . ?
C331 N3 C311 112(6) . . ?
C331 N3 C321 107(6) . . ?
C331 N3 C341 108(6) . . ?
C341 N3 C311 111(5) . . ?
C341 N3 C321 110(6) . . ?
N3 C311 H31A 108.3 . . ?
N3 C311 H31B 108.7 . . ?
H31A C311 H31B 107.5 . . ?
C312 C311 N3 115(5) . . ?
C312 C311 H31A 108.4 . . ?
C312 C311 H31B 108.6 . . ?
C311 C312 H31C 109.3 . . ?
C311 C312 H31D 109.6 . . ?
H31C C312 H31D 108.0 . . ?
C313 C312 C311 111(6) . . ?
C313 C312 H31C 108.9 . . ?
C313 C312 H31D 109.8 . . ?
C312 C313 H31E 109.4 . . ?
C312 C313 H31F 108.5 . . ?
C312 C313 C314 114(7) . . ?
H31E C313 H31F 107.8 . . ?
C314 C313 H31E 109.2 . . ?
C314 C313 H31F 107.9 . . ?
C313 C314 H31G 110.4 . . ?
C313 C314 H31H 109.6 . . ?
C313 C314 H31I 108.4 . . ?
H31G C314 H31H 109.5 . . ?
H31G C314 H31I 109.5 . . ?
H31H C314 H31I 109.5 . . ?
N3 C321 H32A 108.0 . . ?
N3 C321 H32B 107.9 . . ?
N3 C321 C322 117(6) . . ?
H32A C321 H32B 107.2 . . ?
C322 C321 H32A 108.0 . . ?
C322 C321 H32B 107.9 . . ?
C321 C322 H32C 109.8 . . ?
C321 C322 H32D 109.8 . . ?
H32C C322 H32D 108.2 . . ?
C323 C322 C321 110(6) . . ?
C323 C322 H32C 109.7 . . ?
C323 C322 H32D 109.8 . . ?
C322 C323 H32E 108.7 . . ?
C322 C323 H32F 108.7 . . ?
H32E C323 H32F 107.6 . . ?
C324 C323 C322 115(7) . . ?
C324 C323 H32E 108.0 . . ?
C324 C323 H32F 108.4 . . ?
C323 C324 H32G 110.2 . . ?
C323 C324 H32H 109.3 . . ?
C323 C324 H32I 108.9 . . ?
H32G C324 H32H 109.5 . . ?
H32G C324 H32I 109.5 . . ?
H32H C324 H32I 109.5 . . ?
N3 C331 H33A 108.4 . . ?
N3 C331 H33B 108.5 . . ?
H33A C331 H33B 107.4 . . ?
C332 C331 N3 115(7) . . ?
C332 C331 H33A 108.5 . . ?
C332 C331 H33B 108.5 . . ?
C331 C332 H33C 109.1 . . ?
C331 C332 H33D 109.2 . . ?
C331 C332 C333 113(7) . . ?
H33C C332 H33D 107.8 . . ?
C333 C332 H33C 109.2 . . ?
C333 C332 H33D 108.7 . . ?
C332 C333 H33E 110.6 . . ?
C332 C333 H33F 110.7 . . ?
H33E C333 H33F 108.7 . . ?
C335 C333 C332 106(9) . . ?
C335 C333 H33E 110.2 . . ?
C335 C333 H33F 110.9 . . ?
C333 C335 H33G 109.9 . . ?
C333 C335 H33H 109.2 . . ?
C333 C335 H33I 109.4 . . ?
H33G C335 H33H 109.5 . . ?
H33G C335 H33I 109.5 . . ?
H33H C335 H33I 109.5 . . ?
N3 C341 H34A 108.2 . . ?
N3 C341 H34B 107.5 . . ?
N3 C341 C342 117(6) . . ?
H34A C341 H34B 107.3 . . ?
C342 C341 H34A 108.0 . . ?
C342 C341 H34B 108.0 . . ?
C341 C342 H34E 109.0 . . ?
C341 C342 H34F 109.1 . . ?
C341 C342 H34C 110.1 . . ?
C341 C342 H34D 110.1 . . ?
C341 C342 C343 113(10) . . ?
C341 C342 C353 108(7) . . ?
H34E C342 H34F 107.8 . . ?
H34E C342 H34C 29.6 . . ?
H34E C342 H34D 131.6 . . ?
H34F C342 H34C 80.0 . . ?
H34F C342 H34D 31.5 . . ?
H34C C342 H34D 108.4 . . ?
C343 C342 H34E 108.4 . . ?
C343 C342 H34F 109.2 . . ?
C343 C342 H34C 129.0 . . ?
C343 C342 H34D 80.8 . . ?
C343 C342 C353 30(8) . . ?
C353 C342 H34E 82.8 . . ?
C353 C342 H34F 134.6 . . ?
C353 C342 H34C 109.7 . . ?
C353 C342 H34D 110.0 . . ?
C342 C343 H34G 109.8 . . ?
C342 C343 H34H 108.8 . . ?
C342 C343 C344 112(10) . . ?
H34G C343 H34H 108.0 . . ?
C344 C343 H34G 108.2 . . ?
C344 C343 H34H 109.8 . . ?
C343 C344 H34I 110.2 . . ?
C343 C344 H34J 108.3 . . ?
C343 C344 H34K 109.9 . . ?
H34I C344 H34J 109.5 . . ?
H34I C344 H34K 109.5 . . ?
H34J C344 H34K 109.5 . . ?
C342 C353 H35A 109.6 . . ?
C342 C353 H35B 109.1 . . ?
H35A C353 H35B 107.9 . . ?
C354 C353 C342 113(9) . . ?
C354 C353 H35A 108.5 . . ?
C354 C353 H35B 109.0 . . ?
C353 C354 H35C 110.4 . . ?
C353 C354 H35D 109.3 . . ?
C353 C354 H35E 108.8 . . ?
H35C C354 H35D 109.5 . . ?
H35C C354 H35E 109.5 . . ?
H35D C354 H35E 109.5 . . ?
HW1A OW1 HW1B 109.5 . . ?
HW2A OW2 HW2B 109.5 . . ?
HW3A OW3 HW3B 109.6 . . ?
HW4A OW4 HW4B 109.5 . . ?
HW5A OW5 HW5B 109.5 . . ?
HW6A OW6 HW6B 109.5 . . ?
HW7A OW7 HW7B 109.4 . . ?
HW8A OW8 HW8B 109.5 . . ?
HW9A OW9 HW9B 109.4 . . ?
HW1C OW10 HW1D 109.5 . . ?
HW1E OW11 HW1F 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 C1 C4 -122(5) . . . . ?
Mo2 O1 C1 C4 125(5) . . . . ?
Mo3 O2 C2 C4 -122(5) . . . . ?
Mo4 O2 C2 C4 124(5) . . . . ?
Mo5 O3 C3 C4 -123(5) . . . . ?
Mo6 O3 C3 C4 126(5) . . . . ?
Cr O1 C1 C4 2(7) . . . . ?
Cr O2 C2 C4 1(7) . . . . ?
Cr O3 C3 C4 2(7) . . . . ?
O1 Mo1 O4 Mo6 -102.7(17) . . . . ?
O1 Mo1 O4 Cr 1.9(16) . . . . ?
O1 Mo1 O7 Mo2 21(2) . . . . ?
O1 Mo1 O12 Mo6 91(2) . . . . ?
O1 Mo2 O5 Mo3 101.0(16) . . . . ?
O1 Mo2 O5 Cr -1.2(16) . . . . ?
O1 Mo2 O7 Mo1 -21(2) . . . . ?
O1 Mo2 O8 Mo3 -93(3) . . . . ?
O1 Cr O2 Mo3 85.5(18) . . . . ?
O1 Cr O2 Mo4 -179.8(18) . . . . ?
O1 Cr O2 C2 -46(4) . . . . ?
O1 Cr O3 Mo5 179.4(18) . . . . ?
O1 Cr O3 Mo6 -87.5(18) . . . . ?
O1 Cr O3 C3 45(4) . . . . ?
O1 Cr O4 Mo1 -2.1(19) . . . . ?
O1 Cr O4 Mo6 95.5(19) . . . . ?
O1 Cr O5 Mo2 1.4(18) . . . . ?
O1 Cr O5 Mo3 -93.3(18) . . . . ?
O1 Cr O6 Mo4 46(42) . . . . ?
O1 Cr O6 Mo5 -49(42) . . . . ?
O1 C1 C4 C2 -64(7) . . . . ?
O1 C1 C4 C3 61(7) . . . . ?
O1 C1 C4 C5 178(5) . . . . ?
O2 Mo3 O5 Mo2 -102.9(17) . . . . ?
O2 Mo3 O5 Cr -0.1(16) . . . . ?
O2 Mo3 O8 Mo2 93(3) . . . . ?
O2 Mo3 O9 Mo4 20(2) . . . . ?
O2 Mo4 O6 Mo5 102.9(17) . . . . ?
O2 Mo4 O6 Cr -1.6(16) . . . . ?
O2 Mo4 O9 Mo3 -20(2) . . . . ?
O2 Mo4 O10 Mo5 -92(2) . . . . ?
O2 Cr O1 Mo1 179.1(18) . . . . ?
O2 Cr O1 Mo2 -87.0(18) . . . . ?
O2 Cr O1 C1 45(4) . . . . ?
O2 Cr O3 Mo5 86.2(18) . . . . ?
O2 Cr O3 Mo6 179.3(18) . . . . ?
O2 Cr O3 C3 -48(4) . . . . ?
O2 Cr O4 Mo1 -63(33) . . . . ?
O2 Cr O4 Mo6 35(33) . . . . ?
O2 Cr O5 Mo2 94.7(19) . . . . ?
O2 Cr O5 Mo3 0.1(18) . . . . ?
O2 Cr O6 Mo4 1.8(18) . . . . ?
O2 Cr O6 Mo5 -93.9(19) . . . . ?
O2 C2 C4 C1 63(7) . . . . ?
O2 C2 C4 C3 -63(7) . . . . ?
O2 C2 C4 C5 -180(5) . . . . ?
O3 Mo5 O6 Mo4 -103.6(17) . . . . ?
O3 Mo5 O6 Cr 1.3(17) . . . . ?
O3 Mo5 O10 Mo4 92(2) . . . . ?
O3 Mo5 O11 Mo6 21(2) . . . . ?
O3 Mo6 O4 Mo1 102.7(18) . . . . ?
O3 Mo6 O4 Cr -2.2(16) . . . . ?
O3 Mo6 O11 Mo5 -21(2) . . . . ?
O3 Mo6 O12 Mo1 -91(3) . . . . ?
O3 Cr O1 Mo1 87.0(18) . . . . ?
O3 Cr O1 Mo2 -179.2(18) . . . . ?
O3 Cr O1 C1 -48(4) . . . . ?
O3 Cr O2 Mo3 178.2(18) . . . . ?
O3 Cr O2 Mo4 -87.1(19) . . . . ?
O3 Cr O2 C2 47(4) . . . . ?
O3 Cr O4 Mo1 -95(2) . . . . ?
O3 Cr O4 Mo6 2.5(18) . . . . ?
O3 Cr O5 Mo2 54(42) . . . . ?
O3 Cr O5 Mo3 -40(42) . . . . ?
O3 Cr O6 Mo4 94.2(19) . . . . ?
O3 Cr O6 Mo5 -1.5(19) . . . . ?
O3 C3 C4 C1 -64(7) . . . . ?
O3 C3 C4 C2 62(7) . . . . ?
O3 C3 C4 C5 179(5) . . . . ?
O4 Mo1 O1 Mo2 -104.1(17) . . . . ?
O4 Mo1 O1 Cr -1.9(16) . . . . ?
O4 Mo1 O1 C1 129(4) . . . . ?
O4 Mo1 O7 Mo2 92(3) . . . . ?
O4 Mo1 O12 Mo6 20(2) . . . . ?
O4 Mo6 O3 Mo5 103.9(16) . . . . ?
O4 Mo6 O3 Cr 2.2(16) . . . . ?
O4 Mo6 O3 C3 -129(4) . . . . ?
O4 Mo6 O11 Mo5 -93(3) . . . . ?
O4 Mo6 O12 Mo1 -20(2) . . . . ?
O4 Cr O1 Mo1 2.0(18) . . . . ?
O4 Cr O1 Mo2 95.8(19) . . . . ?
O4 Cr O1 C1 -132(4) . . . . ?
O4 Cr O2 Mo3 146(32) . . . . ?
O4 Cr O2 Mo4 -119(32) . . . . ?
O4 Cr O2 C2 14(34) . . . . ?
O4 Cr O3 Mo5 -95.5(18) . . . . ?
O4 Cr O3 Mo6 -2.4(18) . . . . ?
O4 Cr O3 C3 130(4) . . . . ?
O4 Cr O5 Mo2 -83.4(19) . . . . ?
O4 Cr O5 Mo3 -178.1(17) . . . . ?
O4 Cr O6 Mo4 178.8(18) . . . . ?
O4 Cr O6 Mo5 83.2(19) . . . . ?
O5 Mo2 O1 Mo1 102.7(16) . . . . ?
O5 Mo2 O1 Cr 1.2(16) . . . . ?
O5 Mo2 O1 C1 -129(4) . . . . ?
O5 Mo2 O7 Mo1 -93(3) . . . . ?
O5 Mo2 O8 Mo3 -20(2) . . . . ?
O5 Mo3 O2 Mo4 -102.4(16) . . . . ?
O5 Mo3 O2 Cr 0.1(16) . . . . ?
O5 Mo3 O2 C2 129(4) . . . . ?
O5 Mo3 O8 Mo2 20(2) . . . . ?
O5 Mo3 O9 Mo4 92(2) . . . . ?
O5 Cr O1 Mo1 -95.2(18) . . . . ?
O5 Cr O1 Mo2 -1.4(18) . . . . ?
O5 Cr O1 C1 130(4) . . . . ?
O5 Cr O2 Mo3 -0.1(18) . . . . ?
O5 Cr O2 Mo4 94.7(18) . . . . ?
O5 Cr O2 C2 -132(4) . . . . ?
O5 Cr O3 Mo5 127(41) . . . . ?
O5 Cr O3 Mo6 -140(41) . . . . ?
O5 Cr O3 C3 -8(44) . . . . ?
O5 Cr O4 Mo1 83(2) . . . . ?
O5 Cr O4 Mo6 -179.3(17) . . . . ?
O5 Cr O6 Mo4 -83.6(19) . . . . ?
O5 Cr O6 Mo5 -179.2(18) . . . . ?
O6 Mo4 O2 Mo3 104.0(17) . . . . ?
O6 Mo4 O2 Cr 1.5(16) . . . . ?
O6 Mo4 O2 C2 -128(5) . . . . ?
O6 Mo4 O9 Mo3 -90(2) . . . . ?
O6 Mo4 O10 Mo5 -21(2) . . . . ?
O6 Mo5 O3 Mo6 -103.2(17) . . . . ?
O6 Mo5 O3 Cr -1.3(16) . . . . ?
O6 Mo5 O3 C3 130(4) . . . . ?
O6 Mo5 O10 Mo4 21(2) . . . . ?
O6 Mo5 O11 Mo6 92(3) . . . . ?
O6 Cr O1 Mo1 135(41) . . . . ?
O6 Cr O1 Mo2 -131(41) . . . . ?
O6 Cr O1 C1 0(44) . . . . ?
O6 Cr O2 Mo3 -96.5(19) . . . . ?
O6 Cr O2 Mo4 -1.7(18) . . . . ?
O6 Cr O2 C2 132(4) . . . . ?
O6 Cr O3 Mo5 1.4(18) . . . . ?
O6 Cr O3 Mo6 94.5(19) . . . . ?
O6 Cr O3 C3 -133(4) . . . . ?
O6 Cr O4 Mo1 179.9(18) . . . . ?
O6 Cr O4 Mo6 -82.5(19) . . . . ?
O6 Cr O5 Mo2 179.3(17) . . . . ?
O6 Cr O5 Mo3 84.6(18) . . . . ?
O7 Mo1 O1 Mo2 -14.3(15) . . . . ?
O7 Mo1 O1 Cr 88(2) . . . . ?
O7 Mo1 O1 C1 -141(5) . . . . ?
O7 Mo1 O4 Mo6 -174.4(19) . . . . ?
O7 Mo1 O4 Cr -70(2) . . . . ?
O7 Mo1 O12 Mo6 58(5) . . . . ?
O7 Mo2 O1 Mo1 14.4(16) . . . . ?
O7 Mo2 O1 Cr -87(2) . . . . ?
O7 Mo2 O1 C1 143(4) . . . . ?
O7 Mo2 O5 Mo3 174.0(18) . . . . ?
O7 Mo2 O5 Cr 72(2) . . . . ?
O7 Mo2 O8 Mo3 -59(5) . . . . ?
O8 Mo2 O1 Mo1 175.6(18) . . . . ?
O8 Mo2 O1 Cr 74(2) . . . . ?
O8 Mo2 O1 C1 -56(4) . . . . ?
O8 Mo2 O5 Mo3 14.2(16) . . . . ?
O8 Mo2 O5 Cr -88(2) . . . . ?
O8 Mo2 O7 Mo1 -56(5) . . . . ?
O8 Mo3 O2 Mo4 -174.6(18) . . . . ?
O8 Mo3 O2 Cr -72(2) . . . . ?
O8 Mo3 O2 C2 57(4) . . . . ?
O8 Mo3 O5 Mo2 -14.2(16) . . . . ?
O8 Mo3 O5 Cr 89(2) . . . . ?
O8 Mo3 O9 Mo4 60(5) . . . . ?
O9 Mo3 O2 Mo4 -14.5(16) . . . . ?
O9 Mo3 O2 Cr 88(2) . . . . ?
O9 Mo3 O2 C2 -143(4) . . . . ?
O9 Mo3 O5 Mo2 -176.6(18) . . . . ?
O9 Mo3 O5 Cr -73.8(19) . . . . ?
O9 Mo3 O8 Mo2 55(5) . . . . ?
O9 Mo4 O2 Mo3 14.5(16) . . . . ?
O9 Mo4 O2 Cr -88(2) . . . . ?
O9 Mo4 O2 C2 142(5) . . . . ?
O9 Mo4 O6 Mo5 175.6(17) . . . . ?
O9 Mo4 O6 Cr 71(2) . . . . ?
O9 Mo4 O10 Mo5 -60(4) . . . . ?
O10 Mo4 O2 Mo3 177.2(18) . . . . ?
O10 Mo4 O2 Cr 75(2) . . . . ?
O10 Mo4 O2 C2 -55(4) . . . . ?
O10 Mo4 O6 Mo5 15.4(15) . . . . ?
O10 Mo4 O6 Cr -89(2) . . . . ?
O10 Mo4 O9 Mo3 -53(5) . . . . ?
O10 Mo5 O3 Mo6 -176.9(18) . . . . ?
O10 Mo5 O3 Cr -75(2) . . . . ?
O10 Mo5 O3 C3 57(4) . . . . ?
O10 Mo5 O6 Mo4 -15.4(15) . . . . ?
O10 Mo5 O6 Cr 89(2) . . . . ?
O10 Mo5 O11 Mo6 57(5) . . . . ?
O11 Mo5 O3 Mo6 -15.0(16) . . . . ?
O11 Mo5 O3 Cr 87(2) . . . . ?
O11 Mo5 O3 C3 -141(5) . . . . ?
O11 Mo5 O6 Mo4 -177.1(18) . . . . ?
O11 Mo5 O6 Cr -72(2) . . . . ?
O11 Mo5 O10 Mo4 58(4) . . . . ?
O11 Mo6 O3 Mo5 14.8(16) . . . . ?
O11 Mo6 O3 Cr -87(2) . . . . ?
O11 Mo6 O3 C3 142(5) . . . . ?
O11 Mo6 O4 Mo1 175.5(18) . . . . ?
O11 Mo6 O4 Cr 70.6(19) . . . . ?
O11 Mo6 O12 Mo1 -56(5) . . . . ?
O12 Mo1 O1 Mo2 -176.1(17) . . . . ?
O12 Mo1 O1 Cr -73.8(19) . . . . ?
O12 Mo1 O1 C1 57(4) . . . . ?
O12 Mo1 O4 Mo6 -14.3(16) . . . . ?
O12 Mo1 O4 Cr 90(2) . . . . ?
O12 Mo1 O7 Mo2 56(5) . . . . ?
O12 Mo6 O3 Mo5 175.8(19) . . . . ?
O12 Mo6 O3 Cr 74(2) . . . . ?
O12 Mo6 O3 C3 -57(4) . . . . ?
O12 Mo6 O4 Mo1 14.3(16) . . . . ?
O12 Mo6 O4 Cr -91(2) . . . . ?
O12 Mo6 O11 Mo5 -58(5) . . . . ?
O13 Mo1 O1 Mo2 -70(7) . . . . ?
O13 Mo1 O1 Cr 33(7) . . . . ?
O13 Mo1 O1 C1 164(7) . . . . ?
O13 Mo1 O4 Mo6 87(2) . . . . ?
O13 Mo1 O4 Cr -168(2) . . . . ?
O13 Mo1 O7 Mo2 -174(3) . . . . ?
O13 Mo1 O12 Mo6 -71(3) . . . . ?
O14 Mo1 O1 Mo2 87.4(19) . . . . ?
O14 Mo1 O1 Cr -170(2) . . . . ?
O14 Mo1 O1 C1 -39(4) . . . . ?
O14 Mo1 O4 Mo6 -71(5) . . . . ?
O14 Mo1 O4 Cr 33(6) . . . . ?
O14 Mo1 O7 Mo2 -65(3) . . . . ?
O14 Mo1 O12 Mo6 -179(3) . . . . ?
O15 Mo2 O1 Mo1 76(6) . . . . ?
O15 Mo2 O1 Cr -25(7) . . . . ?
O15 Mo2 O1 C1 -155(6) . . . . ?
O15 Mo2 O5 Mo3 -87(2) . . . . ?
O15 Mo2 O5 Cr 170(2) . . . . ?
O15 Mo2 O7 Mo1 176(3) . . . . ?
O15 Mo2 O8 Mo3 68(3) . . . . ?
O16 Mo2 O1 Mo1 -87.9(19) . . . . ?
O16 Mo2 O1 Cr 171(2) . . . . ?
O16 Mo2 O1 C1 41(4) . . . . ?
O16 Mo2 O5 Mo3 69(6) . . . . ?
O16 Mo2 O5 Cr -33(6) . . . . ?
O16 Mo2 O7 Mo1 67(3) . . . . ?
O16 Mo2 O8 Mo3 176(3) . . . . ?
O17 Mo3 O2 Mo4 -69(7) . . . . ?
O17 Mo3 O2 Cr 34(7) . . . . ?
O17 Mo3 O2 C2 163(6) . . . . ?
O17 Mo3 O5 Mo2 87(2) . . . . ?
O17 Mo3 O5 Cr -170(2) . . . . ?
O17 Mo3 O8 Mo2 -70(3) . . . . ?
O17 Mo3 O9 Mo4 -174(3) . . . . ?
O18 Mo3 O2 Mo4 88.4(18) . . . . ?
O18 Mo3 O2 Cr -169(2) . . . . ?
O18 Mo3 O2 C2 -40(4) . . . . ?
O18 Mo3 O5 Mo2 -73(5) . . . . ?
O18 Mo3 O5 Cr 30(6) . . . . ?
O18 Mo3 O8 Mo2 -179(3) . . . . ?
O18 Mo3 O9 Mo4 -66(3) . . . . ?
O19 Mo4 O2 Mo3 72(6) . . . . ?
O19 Mo4 O2 Cr -30(6) . . . . ?
O19 Mo4 O2 C2 -160(6) . . . . ?
O19 Mo4 O6 Mo5 -87.5(19) . . . . ?
O19 Mo4 O6 Cr 168(2) . . . . ?
O19 Mo4 O9 Mo3 177(3) . . . . ?
O19 Mo4 O10 Mo5 68(3) . . . . ?
O20 Mo4 O2 Mo3 -85.7(19) . . . . ?
O20 Mo4 O2 Cr 172(2) . . . . ?
O20 Mo4 O2 C2 42(5) . . . . ?
O20 Mo4 O6 Mo5 73(6) . . . . ?
O20 Mo4 O6 Cr -31(6) . . . . ?
O20 Mo4 O9 Mo3 70(3) . . . . ?
O20 Mo4 O10 Mo5 176(3) . . . . ?
O21 Mo5 O3 Mo6 -76(6) . . . . ?
O21 Mo5 O3 Cr 26(7) . . . . ?
O21 Mo5 O3 C3 157(6) . . . . ?
O21 Mo5 O6 Mo4 84.3(19) . . . . ?
O21 Mo5 O6 Cr -171(2) . . . . ?
O21 Mo5 O10 Mo4 -70(3) . . . . ?
O21 Mo5 O11 Mo6 -174(3) . . . . ?
O22 Mo5 O3 Mo6 87.2(19) . . . . ?
O22 Mo5 O3 Cr -171(2) . . . . ?
O22 Mo5 O3 C3 -39(4) . . . . ?
O22 Mo5 O6 Mo4 -75(5) . . . . ?
O22 Mo5 O6 Cr 30(6) . . . . ?
O22 Mo5 O10 Mo4 -178(2) . . . . ?
O22 Mo5 O11 Mo6 -66(3) . . . . ?
O23 Mo6 O3 Mo5 68(6) . . . . ?
O23 Mo6 O3 Cr -33(7) . . . . ?
O23 Mo6 O3 C3 -164(6) . . . . ?
O23 Mo6 O4 Mo1 -87.5(19) . . . . ?
O23 Mo6 O4 Cr 168(2) . . . . ?
O23 Mo6 O11 Mo5 173(3) . . . . ?
O23 Mo6 O12 Mo1 71(3) . . . . ?
O24 Mo6 O3 Mo5 -87.1(18) . . . . ?
O24 Mo6 O3 Cr 171(2) . . . . ?
O24 Mo6 O3 C3 40(4) . . . . ?
O24 Mo6 O4 Mo1 72(5) . . . . ?
O24 Mo6 O4 Cr -33(6) . . . . ?
O24 Mo6 O11 Mo5 65(3) . . . . ?
O24 Mo6 O12 Mo1 179(3) . . . . ?
N1 C111 C112 C113 177(6) . . . . ?
N1 C121 C122 C123 -178(6) . . . . ?
N1 C131 C132 C133 -176(6) . . . . ?
N1 C141 C142 C143 172(6) . . . . ?
C111 N1 C121 C122 -55(7) . . . . ?
C111 N1 C131 C132 -176(5) . . . . ?
C111 N1 C141 C142 55(7) . . . . ?
C111 C112 C113 C114 175(6) . . . . ?
C121 N1 C111 C112 -59(7) . . . . ?
C121 N1 C131 C132 63(7) . . . . ?
C121 N1 C141 C142 176(6) . . . . ?
C121 C122 C123 C124 178(6) . . . . ?
C131 N1 C111 C112 180(5) . . . . ?
C131 N1 C121 C122 63(7) . . . . ?
C131 N1 C141 C142 -62(7) . . . . ?
C131 C132 C133 C134 180(7) . . . . ?
C141 N1 C111 C112 58(7) . . . . ?
C141 N1 C121 C122 -175(5) . . . . ?
C141 N1 C131 C132 -55(7) . . . . ?
C141 C142 C143 C144 -73(10) . . . . ?
N2 C211 C212 C213 -169(6) . . . . ?
N2 C221 C222 C223 172(6) . . . . ?
N2 C231 C232 C233 -175(6) . . . . ?
N2 C241 C242 C243 178(9) . . . . ?
N2 C241 C252 C253 -168(12) . . . . ?
C211 N2 C221 C222 -63(8) . . . . ?
C211 N2 C231 C232 176(6) . . . . ?
C211 N2 C241 C242 42(10) . . . . ?
C211 N2 C241 C252 74(11) . . . . ?
C211 C212 C213 C214 77(8) . . . . ?
C221 N2 C211 C212 -54(8) . . . . ?
C221 N2 C231 C232 55(8) . . . . ?
C221 N2 C241 C242 164(8) . . . . ?
C221 N2 C241 C252 -164(10) . . . . ?
C221 C222 C223 C224 169(7) . . . . ?
C231 N2 C211 C212 -174(6) . . . . ?
C231 N2 C221 C222 55(8) . . . . ?
C231 N2 C241 C242 -75(9) . . . . ?
C231 N2 C241 C252 -44(11) . . . . ?
C231 C232 C233 C234 170(7) . . . . ?
C241 N2 C211 C212 65(7) . . . . ?
C241 N2 C221 C222 175(6) . . . . ?
C241 N2 C231 C232 -63(8) . . . . ?
C241 C242 C243 C244 173(12) . . . . ?
C241 C252 C253 C254 74(21) . . . . ?
C242 C241 C252 C253 -63(17) . . . . ?
C252 C241 C242 C243 90(18) . . . . ?
N3 C311 C312 C313 -173(6) . . . . ?
N3 C321 C322 C323 -175(6) . . . . ?
N3 C331 C332 C333 -175(8) . . . . ?
N3 C341 C342 C343 -164(11) . . . . ?
N3 C341 C342 C353 164(7) . . . . ?
C311 N3 C321 C322 179(6) . . . . ?
C311 N3 C331 C332 -59(10) . . . . ?
C311 N3 C341 C342 -70(9) . . . . ?
C311 C312 C313 C314 -179(6) . . . . ?
C321 N3 C311 C312 66(8) . . . . ?
C321 N3 C331 C332 -177(8) . . . . ?
C321 N3 C341 C342 49(9) . . . . ?
C321 C322 C323 C324 -169(7) . . . . ?
C331 N3 C311 C312 -52(8) . . . . ?
C331 N3 C321 C322 -60(8) . . . . ?
C331 N3 C341 C342 166(7) . . . . ?
C331 C332 C333 C335 -88(11) . . . . ?
C341 N3 C311 C312 -173(6) . . . . ?
C341 N3 C321 C322 58(8) . . . . ?
C341 N3 C331 C332 63(10) . . . . ?
C341 C342 C343 C344 -57(22) . . . . ?
C341 C342 C353 C354 57(13) . . . . ?
C343 C342 C353 C354 -48(19) . . . . ?
C353 C342 C343 C344 30(15) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 977521'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound2c
_audit_creation_date             2014-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C5 H12 Cr Mo6 O24, Br,4(C16 H36 N)'
_chemical_formula_sum            'C69 H156 Br Cr Mo6 N4 O24'
_chemical_formula_weight         2133.52
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        P21
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   16.1276(6)
_cell_length_b                   15.4530(4)
_cell_length_c                   18.2045(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.631(2)
_cell_angle_gamma                90.00
_cell_volume                     4532.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17803
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.752
_cell_measurement_theta_min      0.571
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_T_max  0.7634
_exptl_absorpt_correction_T_min  0.5992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39453
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         39453
_reflns_number_gt                15827
_reflns_number_total             17739
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.018(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         17739
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0654P)²+21.1323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1122
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C61B-C60B
 1.53 with sigma of 0.02
 C69-C68
 1.53 with sigma of 0.02
 C1-C5
 1.53 with sigma of 0.02
 C5-C1
 1.5 with sigma of 0.02
 N2-C26 = N2-C34 = N2-C30
 1.47 with sigma of 0.02
 C29B-C28 = C28-C27 = C33-C32 = C37B-C36 = C25-C24 = C23-C22
 1.53 with sigma of 0.02
 C45B-C44B = C44B-C43
 1.53 with sigma of 0.01
 C52B-C51 = C53A-C52B
 1.53 with sigma of 0.01
 C47-C46 = C48-C47 = C49-C48 = C39-C38 = C40-C39
 1.53 with sigma of 0.01
 N4-C66B = N4-C62A = N4-C58B = N4-C54B
 1.47 with sigma of 0.01
 C56-C55 = C57-C56 = C63-C62A = C64-C63 = C65-C64 = C67B-C66B = C68-C67B = C69-
 C68
 1.53 with sigma of 0.01
 N1-C7 = N1-C18 = N1-C10
 1.47 with sigma of 0.01
 C11-C10 = C12-C8 = C21-C20
 1.53 with sigma of 0.01
 N2-C34 = N2-C30 = N2-C26
 1.47 with sigma of 0.01
 C28-C27 = C29B-C28 = C27-C26 = C25-C24 = C37B-C36 = C33-C32 = C23-C22 = C24-C23
 1.53 with sigma of 0.01
 H40B-H57B
 2 with sigma of 0.02
 C57-H57A
 0.95 with sigma of 0.02
 C57-H57B
 0.95 with sigma of 0.02
 C57-H57C
 0.95 with sigma of 0.02
3. Rigid bond restraints
 N4, C66B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C5 \\sim C1 \\sim C3 \\sim C6 \\sim C2: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C61B \\sim C60B \\sim C59 \\sim C58B \\sim C54B \\sim C55 \\sim C56 \\sim C57
\\sim C66B \\sim C67B \\sim C68 \\sim C69 \\sim C63 \\sim C64 \\sim C65: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
N4 \\sim N3 \\sim N2 \\sim N1: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C52B \\sim C51: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C66B \\sim C54B \\sim C58B \\sim C68 \\sim C69 \\sim C48 \\sim C49: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C5 \\sim C2 \\sim C1 \\sim C6 \\sim C3: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.08
C5 \\sim C1 \\sim C2 \\sim C3 \\sim C6: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C5) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C45B) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C63)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C41B) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C52B) \\sim Ueq,
Uanis(C53A) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C66B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) = Uanis(N3) = Uanis(N1) = Uanis(N2)
Uanis(C69) = Uanis(C68)
Uanis(C60B) = Uanis(C61B)
Uanis(C63) = Uanis(C64)
Uanis(C64) = Uanis(C65)
Uanis(C6) = Uanis(C2) = Uanis(C5) = Uanis(C1) = Uanis(C3)
Uanis(C51) = Uanis(C43)
Uanis(C41A) = Uanis(C41B)
5. Others
 Sof(C41B)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(H40C)=Sof(H40D)=1-FVAR(1)
 Sof(H40A)=Sof(H40B)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=FVAR(1)
 Sof(H36A)=Sof(H36B)=1-FVAR(2)
 Sof(H43A)=Sof(H43B)=Sof(H45A)=Sof(H45B)=Sof(H45C)=1-FVAR(3)
6.a Ternary CH refined with riding coordinates:
 O4(H4), O6(H6), O5(H5)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C6(H6A,H6B), C31(H31A,H31B), C32(H32A,H32B),
 C26(H26A,H26B), C30(H30A,H30B), C22(H22A,H22B), C34(H34A,H34B), C7(H7A,H7B),
 C8(H8A,H8B), C14(H14A,H14B), C27(H27A,H27B), C23(H23A,H23B), C9(H9A,H9B),
 C18(H18A,H18B), C11(H11A,H11B), C19(H19A,H19B), C20(H20A,H20B), C16(H16A,H16B),
  C35(H35A,H35B), C10(H10A,H10B), C42(H42A,H42B), C39(H39A,H39B), C38(H38A,
 H38B), C15(H15A,H15B), C36(H36A,H36B), C24(H24A,H24B), C17(H17A,H17B),
 C46(H46A,H46B), C47(H47A,H47B), C43(H43A,H43B), C28(H28A,H28B), C48(H48A,H48B),
  C50(H50A,H50B), C51(H51A,H51B), C40(H40C,H40D), C40(H40A,H40B), C52B(H52A,
 H52B), C55(H55A,H55B), C60B(H60A,H60B), C56(H56A,H56B), C58B(H58A,H58B),
 C59(H59A,H59B), C54B(H54A,H54B), C44B(H44A,H44B), C66B(H66A,H66B), C64(H64A,
 H64B), C63(H63A,H63B), C68(H68A,H68B), C67B(H67A,H67B), C62A(H62A,H62B)
6.c Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C33(H33A,H33B,H33C), C12(H12A,H12B,H12C), C37B(H37A,H37B,
 H37C), C13(H13A,H13B,H13C), C1A(H1AA,H1AB,H1AC), C29B(H29A,H29B,H29C),
 C61B(H61A,H61B,H61C), C21(H21A,H21B,H21C), C45B(H45A,H45B,H45C), C49(H49A,H49B,
 H49C), C69(H69A,H69B,H69C), C65(H65A,H65B,H65C)
6.d Idealised Me refined as rotating group:
 C41B(H41A,H41B,H41C), C57(H57A,H57B,H57C), C25(H25A,H25B,H25C), C41A(H41D,
 H41E,H41F), C53A(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo1 Mo 0.18976(17) 0.92269(17) 0.40682(15) 0.0132(6) Uani 1 d . . . .
Mo2 Mo 0.33402(16) 1.07899(17) 0.40656(15) 0.0130(6) Uani 1 d . . . .
Cr1 Cr 0.2567(3) 0.9980(4) 0.2467(3) 0.0087(8) Uani 1 d . . . .
Mo4 Mo 0.32284(18) 1.0736(2) 0.08798(16) 0.0182(7) Uani 1 d . . . .
Mo5 Mo 0.40044(18) 1.1549(2) 0.24801(17) 0.0193(7) Uani 1 d . . . .
Mo6 Mo 0.1792(2) 0.9177(2) 0.08608(16) 0.0221(7) Uani 1 d . . . .
Mo7 Mo 0.11301(19) 0.8415(2) 0.24648(16) 0.0202(7) Uani 1 d . . . .
Br1 Br 0.4276(5) 0.8361(5) 0.2436(4) 0.0787(19) Uani 1 d . . . .
O2 O 0.1456(13) 0.9792(15) 0.2007(12) 0.014(5) Uani 1 d . . . .
O23 O 0.1982(16) 0.8219(16) 0.4445(13) 0.022(6) Uani 1 d . . . .
O1 O 0.2102(13) 1.0473(14) 0.3356(12) 0.011(5) Uani 1 d . . . .
O22 O 0.120(2) 0.7385(18) 0.2791(15) 0.032(7) Uani 1 d . . . .
C5 C 0.055(2) 1.206(2) 0.240(2) 0.022(3) Uani 1 d . . D U
H5A H 0.0062 1.1859 0.2635 0.033 Uiso 1 calc . . R .
H5B H 0.0404 1.2195 0.1895 0.033 Uiso 1 calc . . R .
H5C H 0.0762 1.2564 0.2647 0.033 Uiso 1 calc . . R .
O12 O 0.3023(15) 0.9610(15) 0.4244(13) 0.016(5) Uani 1 d . . . .
O24 O 0.1373(14) 0.9834(17) 0.4684(13) 0.019(5) Uani 1 d . . . .
O11 O 0.0993(14) 0.9070(17) 0.3356(12) 0.019(5) Uani 1 d . . . .
O3 O 0.2669(14) 1.1124(15) 0.2005(13) 0.014(5) Uani 1 d . . . .
O13 O 0.2793(16) 1.1345(17) 0.4692(13) 0.021(6) Uani 1 d . . . .
O4 O 0.2992(15) 0.9512(16) 0.1544(13) 0.018(5) Uani 1 d . . . .
H4 H 0.3432 0.9075 0.1583 0.021 Uiso 1 calc . . R .
O18 O 0.3761(18) 1.0217(19) 0.0218(14) 0.029(6) Uani 1 d . . . .
O6 O 0.2416(14) 0.8842(15) 0.2933(13) 0.015(5) Uani 1 d . . . .
H6 H 0.2873 0.8425 0.2928 0.018 Uiso 1 calc . . R .
O21 O 0.0129(17) 0.851(2) 0.2122(14) 0.031(7) Uani 1 d . . . .
O19 O 0.231(2) 0.8628(19) 0.0214(15) 0.034(7) Uani 1 d . . . .
O14 O 0.4325(14) 1.0764(19) 0.4429(14) 0.022(5) Uani 1 d . . . .
O5 O 0.3671(14) 1.0204(16) 0.2944(13) 0.016(5) Uani 1 d . . . .
H5 H 0.4090 0.9744 0.2939 0.020 Uiso 1 calc . . R .
O15 O 0.5005(16) 1.154(2) 0.2823(15) 0.034(7) Uani 1 d . . . .
O17 O 0.3075(17) 1.1780(19) 0.0570(15) 0.028(6) Uani 1 d . . . .
O10 O 0.1706(16) 0.8279(17) 0.1571(13) 0.023(6) Uani 1 d . . . .
O7 O 0.3392(14) 1.1709(16) 0.3358(13) 0.018(5) Uani 1 d . . . .
O8 O 0.4129(14) 1.0880(17) 0.1599(13) 0.020(5) Uani 1 d . . . .
O9 O 0.2100(16) 1.0366(18) 0.0676(14) 0.025(6) Uani 1 d . . . .
O16 O 0.3851(18) 1.2563(19) 0.2118(16) 0.033(7) Uani 1 d . . . .
O20 O 0.0786(18) 0.927(2) 0.0522(15) 0.035(7) Uani 1 d . . . .
C3 C 0.198(2) 1.169(2) 0.205(2) 0.022(3) Uani 1 d . . . .
H3A H 0.1792 1.1861 0.1559 0.027 Uiso 1 calc . . R .
H3B H 0.2155 1.2208 0.2315 0.027 Uiso 1 calc . . R .
C1 C 0.124(2) 1.131(2) 0.243(2) 0.022(3) Uani 1 d . . D .
N2 N -0.0646(18) 0.723(2) 0.4265(19) 0.040(4) Uani 1 d . . D .
C2 C 0.089(2) 1.051(2) 0.204(2) 0.022(3) Uani 1 d . . . .
H2A H 0.0405 1.0320 0.2288 0.027 Uiso 1 calc . . R .
H2B H 0.0716 1.0669 0.1543 0.027 Uiso 1 calc . . R .
C6 C 0.147(2) 1.112(2) 0.3255(19) 0.022(3) Uani 1 d . . . .
H6A H 0.1655 1.1650 0.3492 0.027 Uiso 1 calc . . R .
H6B H 0.0974 1.0926 0.3492 0.027 Uiso 1 calc . . R .
C31 C -0.156(3) 0.846(3) 0.369(3) 0.042(11) Uani 1 d . . . .
H31A H -0.2025 0.8085 0.3578 0.050 Uiso 1 calc . . R .
H31B H -0.1626 0.8711 0.4174 0.050 Uiso 1 calc . . R .
C32 C -0.154(3) 0.920(3) 0.312(3) 0.046(11) Uani 1 d . . D .
H32A H -0.1334 0.8973 0.2662 0.055 Uiso 1 calc . . R .
H32B H -0.2104 0.9405 0.3012 0.055 Uiso 1 calc . . R .
C26 C 0.016(2) 0.677(2) 0.415(2) 0.029(8) Uani 1 d . . D .
H26A H 0.0605 0.7192 0.4176 0.035 Uiso 1 calc . . R .
H26B H 0.0142 0.6526 0.3658 0.035 Uiso 1 calc . . R .
C30 C -0.074(2) 0.793(2) 0.370(2) 0.030(8) Uani 1 d . . D .
H30A H -0.0688 0.7668 0.3219 0.035 Uiso 1 calc . . R .
H30B H -0.0273 0.8324 0.3776 0.035 Uiso 1 calc . . R .
N1 N 0.494(2) 0.821(2) 0.5038(19) 0.040(4) Uani 1 d . . D .
C22 C -0.065(2) 0.760(3) 0.502(3) 0.038(10) Uani 1 d . . D .
H22A H -0.0583 0.7125 0.5370 0.045 Uiso 1 calc . . R .
H22B H -0.1185 0.7858 0.5086 0.045 Uiso 1 calc . . R .
C34 C -0.137(2) 0.662(3) 0.4225(19) 0.032(9) Uani 1 d . . D .
H34A H -0.1869 0.6945 0.4333 0.038 Uiso 1 calc . . R .
H34B H -0.1292 0.6187 0.4607 0.038 Uiso 1 calc . . R .
C7 C 0.508(2) 0.886(3) 0.445(2) 0.035(9) Uani 1 d . . D .
H7A H 0.5155 0.9424 0.4681 0.042 Uiso 1 calc . . R .
H7B H 0.4579 0.8898 0.4131 0.042 Uiso 1 calc . . R .
C33 C -0.100(3) 0.993(3) 0.340(4) 0.064(16) Uani 1 d . . D .
H33A H -0.0994 1.0381 0.3034 0.097 Uiso 1 calc . . R .
H33B H -0.0443 0.9723 0.3495 0.097 Uiso 1 calc . . R .
H33C H -0.1212 1.0156 0.3843 0.097 Uiso 1 calc . . R .
C8 C 0.600(3) 0.949(3) 0.351(2) 0.040(10) Uani 1 d . . D .
H8A H 0.5480 0.9710 0.3279 0.048 Uiso 1 calc . . R .
H8B H 0.6351 0.9324 0.3114 0.048 Uiso 1 calc . . R .
C14 C 0.419(2) 0.850(3) 0.545(2) 0.036(10) Uani 1 d . . . .
H14A H 0.3747 0.8631 0.5087 0.043 Uiso 1 calc . . R .
H14B H 0.4339 0.9041 0.5695 0.043 Uiso 1 calc . . R .
C27 C 0.039(2) 0.605(2) 0.469(2) 0.035(9) Uani 1 d . . D .
H27A H -0.0084 0.5657 0.4726 0.042 Uiso 1 calc . . R .
H27B H 0.0506 0.6290 0.5176 0.042 Uiso 1 calc . . R .
C23 C 0.003(3) 0.827(3) 0.520(2) 0.046(12) Uani 1 d . . D .
H23A H 0.0553 0.8077 0.5015 0.055 Uiso 1 calc . . R .
H23B H -0.0116 0.8813 0.4951 0.055 Uiso 1 calc . . R .
C9 C 0.581(3) 0.870(3) 0.397(3) 0.041(11) Uani 1 d . . . .
H9A H 0.6296 0.8554 0.4275 0.049 Uiso 1 calc . . R .
H9B H 0.5686 0.8212 0.3644 0.049 Uiso 1 calc . . R .
N3 N 0.037(2) 1.162(2) -0.068(2) 0.040(4) Uani 1 d . . . .
C18 C 0.478(3) 0.734(2) 0.469(2) 0.035(9) Uani 1 d . . D .
H18A H 0.4735 0.6914 0.5081 0.042 Uiso 1 calc . . R .
H18B H 0.5253 0.7186 0.4413 0.042 Uiso 1 calc . . R .
C11 C 0.601(3) 0.893(2) 0.592(2) 0.040(10) Uani 1 d . . D .
H11A H 0.5581 0.9170 0.6219 0.048 Uiso 1 calc . . R .
H11B H 0.6121 0.9349 0.5542 0.048 Uiso 1 calc . . R .
C19 C 0.400(3) 0.728(3) 0.419(2) 0.036(9) Uani 1 d . . . .
H19A H 0.3511 0.7372 0.4467 0.044 Uiso 1 calc . . R .
H19B H 0.4014 0.7721 0.3810 0.044 Uiso 1 calc . . R .
C20 C 0.394(3) 0.638(3) 0.382(3) 0.051(12) Uani 1 d . . D .
H20A H 0.3463 0.6368 0.3475 0.061 Uiso 1 calc . . R .
H20B H 0.3862 0.5944 0.4189 0.061 Uiso 1 calc . . R .
C16 C 0.318(3) 0.834(4) 0.643(3) 0.058(14) Uani 1 d . . . .
H16A H 0.3407 0.8840 0.6691 0.069 Uiso 1 calc . . R .
H16B H 0.2739 0.8540 0.6089 0.069 Uiso 1 calc . . R .
C35 C -0.153(4) 0.616(3) 0.349(2) 0.050(13) Uani 1 d . . . .
H35A H -0.1649 0.6580 0.3108 0.060 Uiso 1 calc . . R .
H35B H -0.1039 0.5839 0.3370 0.060 Uiso 1 calc . . R .
C10 C 0.568(2) 0.811(2) 0.556(2) 0.033(9) Uani 1 d . . D .
H10A H 0.6125 0.7852 0.5293 0.040 Uiso 1 calc . . R .
H10B H 0.5542 0.7708 0.5944 0.040 Uiso 1 calc . . R .
C12 C 0.642(3) 1.023(3) 0.396(3) 0.050(12) Uani 1 d . . D .
H12A H 0.6528 1.0705 0.3640 0.075 Uiso 1 calc . . R .
H12B H 0.6937 1.0018 0.4177 0.075 Uiso 1 calc . . R .
H12C H 0.6066 1.0409 0.4336 0.075 Uiso 1 calc . . R .
C42 C 0.062(4) 1.257(4) -0.070(3) 0.064(17) Uani 1 d . . . .
H42A H 0.0122 1.2923 -0.0666 0.077 Uiso 1 calc . . R .
H42B H 0.0845 1.2693 -0.1177 0.077 Uiso 1 calc . . R .
C39 C -0.055(3) 1.056(2) -0.141(2) 0.048(12) Uani 1 d C . D .
H39A H -0.0145 1.0171 -0.1169 0.057 Uiso 1 calc . . R .
H39B H -0.1066 1.0498 -0.1167 0.057 Uiso 1 calc . . R .
C38 C -0.024(3) 1.148(2) -0.134(3) 0.047(12) Uani 1 d . . D .
H38A H -0.0715 1.1858 -0.1296 0.056 Uiso 1 calc . . R .
H38B H 0.0027 1.1636 -0.1789 0.056 Uiso 1 calc . . R .
C15 C 0.386(3) 0.789(3) 0.601(3) 0.044(12) Uani 1 d . . . .
H15A H 0.4301 0.7705 0.6354 0.053 Uiso 1 calc . . R .
H15B H 0.3628 0.7375 0.5767 0.053 Uiso 1 calc . . R .
C36 C -0.226(4) 0.554(4) 0.353(3) 0.065(19) Uani 1 d . . D .
H36A H -0.2202 0.5216 0.3991 0.078 Uiso 0.5(7) calc A 2 R .
H36B H -0.2241 0.5130 0.3132 0.078 Uiso 0.5(7) calc A 2 R .
C24 C 0.013(4) 0.843(4) 0.603(3) 0.073(18) Uani 1 d . . D .
H24A H -0.0398 0.8629 0.6190 0.087 Uiso 1 calc . . R .
H24B H 0.0245 0.7878 0.6257 0.087 Uiso 1 calc . . R .
C37B C -0.309(4) 0.600(5) 0.350(3) 0.09(3) Uani 1 d . . D .
H37A H -0.3532 0.5586 0.3489 0.141 Uiso 1 calc . . R .
H37B H -0.3138 0.6349 0.3058 0.141 Uiso 1 calc . . R .
H37C H -0.3132 0.6372 0.3919 0.141 Uiso 1 calc . . R .
C13 C 0.752(2) 0.847(3) 0.597(3) 0.038(10) Uani 1 d . . . .
H13A H 0.8005 0.8409 0.6285 0.057 Uiso 1 calc . . R .
H13B H 0.7629 0.8884 0.5585 0.057 Uiso 1 calc . . R .
H13C H 0.7374 0.7926 0.5748 0.057 Uiso 1 calc . . R .
C17 C 0.680(3) 0.880(3) 0.641(2) 0.035(9) Uani 1 d . . . .
H17A H 0.6956 0.9346 0.6641 0.042 Uiso 1 calc . . R .
H17B H 0.6693 0.8388 0.6794 0.042 Uiso 1 calc . . R .
C46 C -0.007(3) 1.144(3) 0.004(3) 0.047(11) Uani 1 d . . D .
H46A H -0.0252 1.0839 0.0026 0.056 Uiso 1 calc . . R .
H46B H 0.0336 1.1497 0.0443 0.056 Uiso 1 calc . . R .
C47 C -0.081(3) 1.200(4) 0.020(3) 0.072(19) Uani 1 d . . D .
H47A H -0.1225 1.1948 -0.0203 0.086 Uiso 1 calc . . R .
H47B H -0.0637 1.2599 0.0230 0.086 Uiso 1 calc . . R .
C43 C 0.125(4) 1.284(5) -0.010(3) 0.087(17) Uani 1 d . . D .
H43A H 0.1017 1.2773 0.0381 0.104 Uiso 0.9(6) calc B 2 R .
H43B H 0.1743 1.2483 -0.0112 0.104 Uiso 0.9(6) calc B 2 R .
C28 C 0.114(3) 0.553(3) 0.445(3) 0.057(15) Uani 1 d . . D .
H28A H 0.1272 0.5087 0.4810 0.069 Uiso 1 calc . . R .
H28B H 0.0994 0.5245 0.3987 0.069 Uiso 1 calc . . R .
C41B C -0.131(10) 0.952(9) -0.235(9) 0.040(17) Uani 0.37(12) d C 2 . U
H41A H -0.1015 0.8993 -0.2406 0.060 Uiso 0.37(12) calc C 2 GR .
H41B H -0.1653 0.9637 -0.2783 0.060 Uiso 0.37(12) calc C 2 GR .
H41C H -0.1662 0.9472 -0.1934 0.060 Uiso 0.37(12) calc C 2 GR .
C48 C -0.118(4) 1.172(4) 0.092(3) 0.062(15) Uani 1 d . . D .
H48A H -0.1692 1.2038 0.0962 0.075 Uiso 1 calc . . R .
H48B H -0.0803 1.1919 0.1315 0.075 Uiso 1 calc . . R .
C50 C 0.108(4) 1.101(5) -0.068(3) 0.07(2) Uani 1 d . . . .
H50A H 0.0872 1.0431 -0.0606 0.088 Uiso 1 calc . . R .
H50B H 0.1451 1.1147 -0.0258 0.088 Uiso 1 calc . . R .
C1A C 0.282(5) 0.772(5) 0.697(4) 0.09(2) Uani 1 d . . . .
H1AA H 0.2390 0.8007 0.7232 0.135 Uiso 1 calc . . R .
H1AB H 0.3250 0.7537 0.7321 0.135 Uiso 1 calc . . R .
H1AC H 0.2591 0.7229 0.6717 0.135 Uiso 1 calc . . R .
C51 C 0.158(4) 1.102(5) -0.137(3) 0.087(17) Uani 1 d . . D .
H51A H 0.1211 1.0981 -0.1806 0.104 Uiso 1 calc . . R .
H51B H 0.1893 1.1556 -0.1399 0.104 Uiso 1 calc . . R .
C40 C -0.067(5) 1.030(4) -0.221(3) 0.08(2) Uani 1 d . . D U
H40C H -0.0142 1.0134 -0.2391 0.091 Uiso 0.37(12) calc C 2 R .
H40D H -0.0870 1.0800 -0.2484 0.091 Uiso 0.37(12) calc C 2 R .
H40A H -0.0164 1.0395 -0.2458 0.091 Uiso 0.63(12) calc C 1 R .
H40B H -0.1104 1.0658 -0.2439 0.091 Uiso 0.63(12) calc C 1 DR .
C29B C 0.193(3) 0.606(4) 0.434(7) 0.13(4) Uani 1 d . . D .
H29A H 0.2393 0.5674 0.4322 0.194 Uiso 1 calc . . R .
H29B H 0.2013 0.6449 0.4749 0.194 Uiso 1 calc . . R .
H29C H 0.1866 0.6380 0.3894 0.194 Uiso 1 calc . . R .
C52B C 0.218(5) 1.025(5) -0.135(4) 0.10(2) Uani 1 d . . D U
H52A H 0.2578 1.0333 -0.1729 0.123 Uiso 1 calc . . R .
H52B H 0.2491 1.0257 -0.0880 0.123 Uiso 1 calc . . R .
C55 C 0.623(4) 1.146(5) -0.104(4) 0.09(2) Uani 1 d . . D .
H55A H 0.6282 1.0983 -0.0697 0.110 Uiso 1 calc . . R .
H55B H 0.5724 1.1373 -0.1343 0.110 Uiso 1 calc . . R .
C60B C 0.637(6) 1.093(6) 0.153(5) 0.13(3) Uani 1 d . . D .
H60A H 0.6912 1.0898 0.1770 0.151 Uiso 1 calc . . R .
H60B H 0.5980 1.1101 0.1892 0.151 Uiso 1 calc . . R .
C56 C 0.696(4) 1.145(5) -0.153(5) 0.11(3) Uani 1 d . . D U
H56A H 0.7483 1.1441 -0.1242 0.129 Uiso 1 calc . . R .
H56B H 0.6956 1.1953 -0.1853 0.129 Uiso 1 calc . . R .
C58B C 0.556(4) 1.165(5) 0.049(4) 0.09(2) Uani 1 d . . D .
H58A H 0.5488 1.1086 0.0262 0.107 Uiso 1 calc . . R .
H58B H 0.5114 1.1725 0.0825 0.107 Uiso 1 calc . . R .
C59 C 0.638(5) 1.166(5) 0.093(5) 0.10(3) Uani 1 d . . . .
H59A H 0.6464 1.2216 0.1170 0.125 Uiso 1 calc . . R .
H59B H 0.6836 1.1561 0.0611 0.125 Uiso 1 calc . . R .
C57 C 0.683(6) 1.060(5) -0.198(6) 0.15(5) Uani 1 d . . D U
H57A H 0.6841 1.0117 -0.1649 0.226 Uiso 1 calc . . DGR .
H57B H 0.7272 1.0539 -0.2315 0.226 Uiso 1 calc . . DGR .
H57C H 0.6310 1.0622 -0.2250 0.226 Uiso 1 calc . . DGR .
C54B C 0.616(3) 1.230(5) -0.061(4) 0.09(2) Uani 1 d . . D .
H54A H 0.6676 1.2404 -0.0340 0.107 Uiso 1 calc . . R .
H54B H 0.6075 1.2773 -0.0962 0.107 Uiso 1 calc . . R .
C44B C 0.148(6) 1.379(5) -0.022(4) 0.12(4) Uani 1 d . . D .
H44A H 0.1635 1.3886 -0.0721 0.143 Uiso 1 calc . . R .
H44B H 0.1017 1.4168 -0.0118 0.143 Uiso 1 calc . . R .
N4 N 0.547(2) 1.232(2) -0.009(2) 0.040(4) Uani 1 d . . D U
C61B C 0.613(6) 1.002(6) 0.127(5) 0.13(3) Uani 1 d . . D .
H61A H 0.6091 0.9649 0.1695 0.188 Uiso 1 calc . . R .
H61B H 0.6546 0.9799 0.0962 0.188 Uiso 1 calc . . R .
H61C H 0.5604 1.0034 0.1005 0.188 Uiso 1 calc . . R .
C25 C 0.078(4) 0.906(5) 0.633(4) 0.09(2) Uani 1 d . . D .
H25A H 0.0643 0.9634 0.6170 0.135 Uiso 1 calc . . GR .
H25B H 0.1314 0.8902 0.6157 0.135 Uiso 1 calc . . GR .
H25C H 0.0800 0.9036 0.6858 0.135 Uiso 1 calc . . GR .
C21 C 0.473(4) 0.617(5) 0.340(4) 0.09(2) Uani 1 d . . D .
H21A H 0.4671 0.5604 0.3185 0.135 Uiso 1 calc . . R .
H21B H 0.5202 0.6175 0.3742 0.135 Uiso 1 calc . . R .
H21C H 0.4799 0.6591 0.3025 0.135 Uiso 1 calc . . R .
C66B C 0.554(5) 1.317(4) 0.028(4) 0.10(2) Uani 1 d . . D U
H66A H 0.5506 1.3620 -0.0095 0.121 Uiso 1 calc . . R .
H66B H 0.6090 1.3210 0.0521 0.121 Uiso 1 calc . . R .
C45B C 0.221(6) 1.396(7) 0.032(5) 0.19(7) Uani 1 d . . D U
H45A H 0.2713 1.4010 0.0059 0.288 Uiso 0.9(6) calc B 2 R .
H45B H 0.2267 1.3490 0.0665 0.288 Uiso 0.9(6) calc B 2 R .
H45C H 0.2122 1.4489 0.0585 0.288 Uiso 0.9(6) calc B 2 R .
C49 C -0.138(8) 1.076(5) 0.109(7) 0.17(5) Uani 1 d . . D .
H49A H -0.1620 1.0726 0.1562 0.256 Uiso 1 calc . . R .
H49B H -0.0876 1.0429 0.1098 0.256 Uiso 1 calc . . R .
H49C H -0.1762 1.0540 0.0719 0.256 Uiso 1 calc . . R .
C64 C 0.356(6) 1.218(7) -0.141(5) 0.16(3) Uani 1 d . . D .
H64A H 0.3755 1.1667 -0.1659 0.187 Uiso 1 calc . . R .
H64B H 0.3179 1.2000 -0.1039 0.187 Uiso 1 calc . . R .
C63 C 0.427(6) 1.271(6) -0.108(5) 0.16(3) Uani 1 d . . D U
H63A H 0.4676 1.2838 -0.1441 0.187 Uiso 1 calc . . R .
H63B H 0.4076 1.3246 -0.0874 0.187 Uiso 1 calc . . R .
C69 C 0.559(7) 1.435(9) 0.170(6) 0.17(4) Uani 1 d . . D .
H69A H 0.5680 1.4951 0.1812 0.256 Uiso 1 calc . . R .
H69B H 0.6089 1.4104 0.1524 0.256 Uiso 1 calc . . R .
H69C H 0.5430 1.4050 0.2129 0.256 Uiso 1 calc . . R .
C68 C 0.490(7) 1.427(8) 0.110(6) 0.17(4) Uani 1 d . . D .
H68A H 0.4370 1.4422 0.1299 0.205 Uiso 1 calc . . R .
H68B H 0.5004 1.4664 0.0699 0.205 Uiso 1 calc . . R .
C67B C 0.490(8) 1.335(7) 0.084(7) 0.17(4) Uani 1 d . . D .
H67A H 0.4351 1.3210 0.0623 0.206 Uiso 1 calc . . R .
H67B H 0.4998 1.2967 0.1259 0.206 Uiso 1 calc . . R .
C65 C 0.315(6) 1.281(7) -0.195(5) 0.16(3) Uani 1 d . . D .
H65A H 0.2657 1.2548 -0.2172 0.233 Uiso 1 calc . . R .
H65B H 0.3527 1.2948 -0.2323 0.233 Uiso 1 calc . . R .
H65C H 0.3001 1.3324 -0.1694 0.233 Uiso 1 calc . . R .
C41A C -0.092(6) 0.936(5) -0.227(5) 0.040(17) Uani 0.63(12) d C 1 . U
H41D H -0.0522 0.9008 -0.1994 0.060 Uiso 0.63(12) calc C 1 GR .
H41E H -0.0935 0.9185 -0.2776 0.060 Uiso 0.63(12) calc C 1 GR .
H41F H -0.1459 0.9277 -0.2076 0.060 Uiso 0.63(12) calc C 1 GR .
C53A C 0.181(6) 0.935(6) -0.145(4) 0.13(3) Uani 1 d . . D U
H53A H 0.1434 0.9352 -0.1879 0.189 Uiso 1 calc . . GR .
H53B H 0.1509 0.9203 -0.1026 0.189 Uiso 1 calc . . GR .
H53C H 0.2242 0.8939 -0.1517 0.189 Uiso 1 calc . . GR .
C62A C 0.465(3) 1.213(6) -0.047(4) 0.11(3) Uani 1 d . . D U
H62A H 0.4253 1.2098 -0.0093 0.127 Uiso 1 calc . . R .
H62B H 0.4695 1.1557 -0.0680 0.127 Uiso 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 O23 1.70(2) . ?
Mo1 O1 2.35(2) . ?
Mo1 O12 1.92(2) . ?
Mo1 O24 1.71(2) . ?
Mo1 O11 1.92(2) . ?
Mo1 O6 2.34(2) . ?
Mo2 O1 2.38(2) . ?
Mo2 O12 1.93(2) . ?
Mo2 O13 1.71(2) . ?
Mo2 O14 1.69(2) . ?
Mo2 O5 2.32(2) . ?
Mo2 O7 1.92(2) . ?
Cr1 O2 1.96(2) . ?
Cr1 O1 1.97(2) . ?
Cr1 O3 1.97(2) . ?
Cr1 O4 1.98(2) . ?
Cr1 O6 1.97(2) . ?
Cr1 O5 1.98(2) . ?
Mo4 O3 2.35(2) . ?
Mo4 O4 2.29(2) . ?
Mo4 O18 1.71(3) . ?
Mo4 O17 1.72(3) . ?
Mo4 O8 1.92(2) . ?
Mo4 O9 1.93(3) . ?
Mo5 O3 2.38(2) . ?
Mo5 O5 2.31(3) . ?
Mo5 O15 1.70(3) . ?
Mo5 O7 1.93(2) . ?
Mo5 O8 1.93(2) . ?
Mo5 O16 1.71(3) . ?
Mo6 O2 2.38(2) . ?
Mo6 O4 2.31(2) . ?
Mo6 O19 1.70(3) . ?
Mo6 O10 1.91(3) . ?
Mo6 O9 1.94(3) . ?
Mo6 O20 1.71(3) . ?
Mo7 O2 2.35(2) . ?
Mo7 O22 1.70(3) . ?
Mo7 O11 1.93(2) . ?
Mo7 O6 2.30(2) . ?
Mo7 O21 1.71(3) . ?
Mo7 O10 1.92(2) . ?
O2 C2 1.44(4) . ?
O1 C6 1.43(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C1 1.61(4) . ?
O3 C3 1.42(4) . ?
O4 H4 0.9800 . ?
O6 H6 0.9800 . ?
O5 H5 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C1 1.52(5) . ?
C1 C2 1.52(5) . ?
C1 C6 1.55(5) . ?
N2 C26 1.51(3) . ?
N2 C30 1.50(3) . ?
N2 C22 1.49(6) . ?
N2 C34 1.50(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.54(6) . ?
C31 C30 1.56(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.51(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.52(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
N1 C7 1.51(3) . ?
N1 C14 1.51(5) . ?
N1 C18 1.50(4) . ?
N1 C10 1.51(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.54(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.52(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C9 1.52(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.52(6) . ?
C8 C12 1.54(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.52(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.54(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.53(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N3 C42 1.52(6) . ?
N3 C38 1.54(6) . ?
N3 C46 1.54(6) . ?
N3 C50 1.48(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.53(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.51(4) . ?
C11 C17 1.53(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.54(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.54(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.54(6) . ?
C16 C1A 1.51(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.51(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.53(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.51(4) . ?
C39 C40 1.51(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37B 1.53(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.51(4) . ?
C37B H37A 0.9600 . ?
C37B H37B 0.9600 . ?
C37B H37C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C17 1.53(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.51(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.54(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44B 1.53(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29B 1.52(4) . ?
C41B H41A 0.9625 . ?
C41B H41B 0.9625 . ?
C41B H41C 0.9628 . ?
C41B C40 1.60(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.54(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.54(8) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52B 1.54(4) . ?
C40 H40C 0.9700 . ?
C40 H40D 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41A 1.52(9) . ?
C29B H29A 0.9600 . ?
C29B H29B 0.9600 . ?
C29B H29C 0.9600 . ?
C52B H52A 0.9700 . ?
C52B H52B 0.9700 . ?
C52B C53A 1.52(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.51(4) . ?
C55 C54B 1.52(10) . ?
C60B H60A 0.9700 . ?
C60B H60B 0.9700 . ?
C60B C59 1.56(10) . ?
C60B C61B 1.52(8) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.56(5) . ?
C58B H58A 0.9700 . ?
C58B H58B 0.9700 . ?
C58B C59 1.52(10) . ?
C58B N4 1.49(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C57 H57A 0.9792 . ?
C57 H57B 0.9633 . ?
C57 H57C 0.9799 . ?
C54B H54A 0.9700 . ?
C54B H54B 0.9700 . ?
C54B N4 1.49(4) . ?
C44B H44A 0.9700 . ?
C44B H44B 0.9700 . ?
C44B C45B 1.53(5) . ?
N4 C66B 1.48(4) . ?
N4 C62A 1.49(4) . ?
C61B H61A 0.9600 . ?
C61B H61B 0.9600 . ?
C61B H61C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C66B H66A 0.9700 . ?
C66B H66B 0.9700 . ?
C66B C67B 1.52(4) . ?
C45B H45A 0.9600 . ?
C45B H45B 0.9600 . ?
C45B H45C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C63 1.52(5) . ?
C64 C65 1.51(5) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C62A 1.52(4) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 C68 1.52(4) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C67B 1.51(5) . ?
C67B H67A 0.9700 . ?
C67B H67B 0.9700 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C41A H41D 0.9603 . ?
C41A H41E 0.9606 . ?
C41A H41F 0.9609 . ?
C53A H53A 0.9600 . ?
C53A H53B 0.9600 . ?
C53A H53C 0.9600 . ?
C62A H62A 0.9700 . ?
C62A H62B 0.9700 . ?

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
O23 Mo1 O1 163.5(10) . . ?
O23 Mo1 O12 99.0(11) . . ?
O23 Mo1 O24 105.6(12) . . ?
O23 Mo1 O11 101.5(12) . . ?
O23 Mo1 O6 95.6(10) . . ?
O12 Mo1 O1 71.6(9) . . ?
O12 Mo1 O11 146.4(10) . . ?
O12 Mo1 O6 81.5(9) . . ?
O24 Mo1 O1 89.9(10) . . ?
O24 Mo1 O12 102.3(11) . . ?
O24 Mo1 O11 97.3(11) . . ?
O24 Mo1 O6 157.4(10) . . ?
O11 Mo1 O1 81.5(10) . . ?
O11 Mo1 O6 70.3(9) . . ?
O6 Mo1 O1 69.9(8) . . ?
O12 Mo2 O1 71.0(9) . . ?
O12 Mo2 O5 81.5(9) . . ?
O13 Mo2 O1 91.1(10) . . ?
O13 Mo2 O12 102.3(11) . . ?
O13 Mo2 O5 158.9(11) . . ?
O13 Mo2 O7 96.7(11) . . ?
O14 Mo2 O1 163.0(11) . . ?
O14 Mo2 O12 99.4(12) . . ?
O14 Mo2 O13 104.8(12) . . ?
O14 Mo2 O5 94.9(10) . . ?
O14 Mo2 O7 102.1(12) . . ?
O5 Mo2 O1 70.3(8) . . ?
O7 Mo2 O1 81.3(9) . . ?
O7 Mo2 O12 146.5(10) . . ?
O7 Mo2 O5 71.3(9) . . ?
O2 Cr1 O1 91.9(10) . . ?
O2 Cr1 O3 92.5(10) . . ?
O2 Cr1 O4 85.9(10) . . ?
O2 Cr1 O6 85.6(10) . . ?
O2 Cr1 O5 178.1(12) . . ?
O1 Cr1 O4 177.3(12) . . ?
O1 Cr1 O5 86.6(9) . . ?
O3 Cr1 O1 92.6(10) . . ?
O3 Cr1 O4 85.8(10) . . ?
O3 Cr1 O5 86.5(10) . . ?
O6 Cr1 O1 86.1(9) . . ?
O6 Cr1 O3 177.7(11) . . ?
O6 Cr1 O4 95.4(10) . . ?
O6 Cr1 O5 95.4(10) . . ?
O5 Cr1 O4 95.5(10) . . ?
O4 Mo4 O3 70.7(8) . . ?
O18 Mo4 O3 163.2(11) . . ?
O18 Mo4 O4 95.0(12) . . ?
O18 Mo4 O17 106.1(13) . . ?
O18 Mo4 O8 98.4(12) . . ?
O18 Mo4 O9 103.0(13) . . ?
O17 Mo4 O3 89.5(11) . . ?
O17 Mo4 O4 157.3(11) . . ?
O17 Mo4 O8 101.9(12) . . ?
O17 Mo4 O9 95.4(12) . . ?
O8 Mo4 O3 71.7(9) . . ?
O8 Mo4 O4 82.8(10) . . ?
O8 Mo4 O9 147.4(10) . . ?
O9 Mo4 O3 81.2(10) . . ?
O9 Mo4 O4 71.2(10) . . ?
O5 Mo5 O3 70.3(8) . . ?
O15 Mo5 O3 163.6(13) . . ?
O15 Mo5 O5 95.3(13) . . ?
O15 Mo5 O7 102.0(12) . . ?
O15 Mo5 O8 99.7(12) . . ?
O15 Mo5 O16 105.3(16) . . ?
O7 Mo5 O3 81.2(9) . . ?
O7 Mo5 O5 71.2(9) . . ?
O7 Mo5 O8 146.6(10) . . ?
O8 Mo5 O3 71.1(9) . . ?
O8 Mo5 O5 81.8(10) . . ?
O16 Mo5 O3 90.0(12) . . ?
O16 Mo5 O5 158.3(11) . . ?
O16 Mo5 O7 97.5(12) . . ?
O16 Mo5 O8 100.9(13) . . ?
O4 Mo6 O2 69.9(8) . . ?
O19 Mo6 O2 161.0(12) . . ?
O19 Mo6 O4 93.4(13) . . ?
O19 Mo6 O10 99.2(12) . . ?
O19 Mo6 O9 102.4(13) . . ?
O19 Mo6 O20 106.1(15) . . ?
O10 Mo6 O2 70.7(9) . . ?
O10 Mo6 O4 83.3(10) . . ?
O10 Mo6 O9 146.7(11) . . ?
O9 Mo6 O2 81.0(10) . . ?
O9 Mo6 O4 70.5(10) . . ?
O20 Mo6 O2 91.9(11) . . ?
O20 Mo6 O4 158.6(13) . . ?
O20 Mo6 O10 101.8(13) . . ?
O20 Mo6 O9 96.2(14) . . ?
O22 Mo7 O2 163.3(12) . . ?
O22 Mo7 O11 101.8(12) . . ?
O22 Mo7 O6 95.5(12) . . ?
O22 Mo7 O21 104.4(15) . . ?
O22 Mo7 O10 99.6(13) . . ?
O11 Mo7 O2 82.0(9) . . ?
O11 Mo7 O6 71.1(9) . . ?
O6 Mo7 O2 70.1(8) . . ?
O21 Mo7 O2 91.1(12) . . ?
O21 Mo7 O11 96.9(12) . . ?
O21 Mo7 O6 158.6(12) . . ?
O21 Mo7 O10 100.7(12) . . ?
O10 Mo7 O2 71.0(10) . . ?
O10 Mo7 O11 147.8(10) . . ?
O10 Mo7 O6 83.2(10) . . ?
Cr1 O2 Mo6 101.1(9) . . ?
Cr1 O2 Mo7 101.4(10) . . ?
Mo7 O2 Mo6 90.7(8) . . ?
C2 O2 Cr1 116(2) . . ?
C2 O2 Mo6 121.1(19) . . ?
C2 O2 Mo7 122.0(19) . . ?
Mo1 O1 Mo2 90.3(8) . . ?
Cr1 O1 Mo1 101.8(9) . . ?
Cr1 O1 Mo2 100.6(9) . . ?
C6 O1 Mo1 121.5(18) . . ?
C6 O1 Mo2 120(2) . . ?
C6 O1 Cr1 117(2) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C5 H5A 109.4 . . ?
C1 C5 H5B 109.4 . . ?
C1 C5 H5C 109.6 . . ?
Mo1 O12 Mo2 121.3(12) . . ?
Mo7 O11 Mo1 121.3(12) . . ?
Cr1 O3 Mo4 100.7(10) . . ?
Cr1 O3 Mo5 100.7(10) . . ?
Mo4 O3 Mo5 90.6(8) . . ?
C3 O3 Cr1 116.4(19) . . ?
C3 O3 Mo4 123(2) . . ?
C3 O3 Mo5 121(2) . . ?
Cr1 O4 Mo4 102.7(11) . . ?
Cr1 O4 Mo6 103.0(10) . . ?
Cr1 O4 H4 118.0 . . ?
Mo4 O4 Mo6 93.2(9) . . ?
Mo4 O4 H4 118.0 . . ?
Mo6 O4 H4 118.1 . . ?
Mo1 O6 H6 118.3 . . ?
Cr1 O6 Mo1 102.1(10) . . ?
Cr1 O6 Mo7 102.9(10) . . ?
Cr1 O6 H6 118.3 . . ?
Mo7 O6 Mo1 92.7(8) . . ?
Mo7 O6 H6 118.3 . . ?
Mo2 O5 H5 118.5 . . ?
Cr1 O5 Mo2 102.5(9) . . ?
Cr1 O5 Mo5 102.5(10) . . ?
Cr1 O5 H5 118.5 . . ?
Mo5 O5 Mo2 92.1(9) . . ?
Mo5 O5 H5 118.4 . . ?
Mo6 O10 Mo7 123.2(14) . . ?
Mo2 O7 Mo5 119.9(13) . . ?
Mo4 O8 Mo5 121.6(12) . . ?
Mo4 O9 Mo6 119.7(14) . . ?
O3 C3 H3A 108.5 . . ?
O3 C3 H3B 108.6 . . ?
O3 C3 C1 115(3) . . ?
H3A C3 H3B 107.6 . . ?
C1 C3 H3A 108.5 . . ?
C1 C3 H3B 108.7 . . ?
C3 C1 C5 105(3) . . ?
C3 C1 C6 111(3) . . ?
C2 C1 C5 109(3) . . ?
C2 C1 C3 112(3) . . ?
C2 C1 C6 111(3) . . ?
C6 C1 C5 108(3) . . ?
C30 N2 C26 108(3) . . ?
C30 N2 C34 112(3) . . ?
C22 N2 C26 110(3) . . ?
C22 N2 C30 111(3) . . ?
C22 N2 C34 104(3) . . ?
C34 N2 C26 112(3) . . ?
O2 C2 C1 115(3) . . ?
O2 C2 H2A 108.5 . . ?
O2 C2 H2B 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
O1 C6 C1 113(3) . . ?
O1 C6 H6A 109.2 . . ?
O1 C6 H6B 108.9 . . ?
C1 C6 H6A 109.1 . . ?
C1 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.6 . . ?
C32 C31 C30 111(3) . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 C31 110(4) . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
N2 C26 H26A 108.3 . . ?
N2 C26 H26B 108.3 . . ?
N2 C26 C27 116(3) . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
N2 C30 C31 117(3) . . ?
N2 C30 H30A 108.3 . . ?
N2 C30 H30B 108.1 . . ?
C31 C30 H30A 108.4 . . ?
C31 C30 H30B 107.9 . . ?
H30A C30 H30B 107.3 . . ?
C14 N1 C7 107(3) . . ?
C14 N1 C10 110(3) . . ?
C18 N1 C7 109(3) . . ?
C18 N1 C14 111(3) . . ?
C18 N1 C10 107(3) . . ?
C10 N1 C7 112(3) . . ?
N2 C22 H22A 108.6 . . ?
N2 C22 H22B 108.3 . . ?
N2 C22 C23 115(3) . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.4 . . ?
N2 C34 H34A 108.2 . . ?
N2 C34 H34B 108.5 . . ?
N2 C34 C35 116(3) . . ?
H34A C34 H34B 107.4 . . ?
C35 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
N1 C7 H7A 108.1 . . ?
N1 C7 H7B 108.1 . . ?
N1 C7 C9 117(3) . . ?
H7A C7 H7B 107.3 . . ?
C9 C7 H7A 108.2 . . ?
C9 C7 H7B 108.3 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C9 C8 C12 113(4) . . ?
C12 C8 H8A 108.9 . . ?
C12 C8 H8B 108.9 . . ?
N1 C14 H14A 108.0 . . ?
N1 C14 H14B 107.9 . . ?
N1 C14 C15 117(3) . . ?
H14A C14 H14B 107.2 . . ?
C15 C14 H14A 108.0 . . ?
C15 C14 H14B 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.4 . . ?
C26 C27 C28 111(3) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.6 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111(4) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.4 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.4 . . ?
C8 C9 C7 111(3) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C42 N3 C46 109(4) . . ?
C38 N3 C42 106(3) . . ?
C38 N3 C46 109(4) . . ?
C50 N3 C42 114(5) . . ?
C50 N3 C38 112(4) . . ?
C50 N3 C46 105(3) . . ?
N1 C18 H18A 108.3 . . ?
N1 C18 H18B 108.4 . . ?
N1 C18 C19 116(3) . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 H18A 108.3 . . ?
C19 C18 H18B 108.5 . . ?
H11A C11 H11B 107.6 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.6 . . ?
C10 C11 C17 114(3) . . ?
C17 C11 H11A 108.9 . . ?
C17 C11 H11B 108.7 . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 C18 111(3) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.1 . . ?
C19 C20 C21 112(5) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.2 . . ?
H16A C16 H16B 108.2 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.6 . . ?
C1A C16 H16A 109.8 . . ?
C1A C16 H16B 109.6 . . ?
C1A C16 C15 110(5) . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 C34 110(4) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.7 . . ?
N1 C10 C11 117(3) . . ?
N1 C10 H10A 108.3 . . ?
N1 C10 H10B 108.1 . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.0 . . ?
H10A C10 H10B 107.3 . . ?
C8 C12 H12A 109.6 . . ?
C8 C12 H12B 109.4 . . ?
C8 C12 H12C 109.4 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C42 H42A 108.7 . . ?
N3 C42 H42B 108.7 . . ?
N3 C42 C43 114(4) . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.5 . . ?
C43 C42 H42B 108.7 . . ?
H39A C39 H39B 107.9 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.6 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 110.0 . . ?
C40 C39 C38 111(4) . . ?
N3 C38 H38A 108.9 . . ?
N3 C38 H38B 108.8 . . ?
C39 C38 N3 113(3) . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 107.7 . . ?
C14 C15 C16 110(4) . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.7 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.2 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.0 . . ?
C35 C36 C37B 113(5) . . ?
H36A C36 H36B 107.9 . . ?
C37B C36 H36A 109.1 . . ?
C37B C36 H36B 109.1 . . ?
C23 C24 H24A 107.2 . . ?
C23 C24 H24B 107.2 . . ?
H24A C24 H24B 106.9 . . ?
C25 C24 C23 121(5) . . ?
C25 C24 H24A 107.1 . . ?
C25 C24 H24B 107.3 . . ?
C36 C37B H37A 109.5 . . ?
C36 C37B H37B 109.5 . . ?
C36 C37B H37C 109.5 . . ?
H37A C37B H37B 109.5 . . ?
H37A C37B H37C 109.5 . . ?
H37B C37B H37C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C13 H13A 109.4 . . ?
C17 C13 H13B 109.6 . . ?
C17 C13 H13C 109.5 . . ?
C11 C17 H17A 109.2 . . ?
C11 C17 H17B 109.2 . . ?
C13 C17 C11 112(4) . . ?
C13 C17 H17A 109.3 . . ?
C13 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N3 C46 H46A 108.2 . . ?
N3 C46 H46B 107.9 . . ?
H46A C46 H46B 107.3 . . ?
C47 C46 N3 117(4) . . ?
C47 C46 H46A 108.1 . . ?
C47 C46 H46B 108.0 . . ?
C46 C47 H47A 109.6 . . ?
C46 C47 H47B 109.7 . . ?
C46 C47 C48 110(4) . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 H47A 109.7 . . ?
C48 C47 H47B 109.5 . . ?
C42 C43 H43A 110.1 . . ?
C42 C43 H43B 109.8 . . ?
H43A C43 H43B 108.4 . . ?
C44B C43 C42 108(4) . . ?
C44B C43 H43A 110.0 . . ?
C44B C43 H43B 110.2 . . ?
C27 C28 H28A 108.3 . . ?
C27 C28 H28B 108.4 . . ?
H28A C28 H28B 107.4 . . ?
C29B C28 C27 116(4) . . ?
C29B C28 H28A 107.7 . . ?
C29B C28 H28B 108.7 . . ?
H41A C41B H41B 109.2 . . ?
H41A C41B H41C 109.1 . . ?
H41B C41B H41C 109.3 . . ?
C40 C41B H41A 110.00 . . ?
C40 C41B H41B 109.00 . . ?
C40 C41B H41C 109.00 . . ?
C47 C48 H48A 107.0 . . ?
C47 C48 H48B 107.1 . . ?
C47 C48 C49 122(7) . . ?
H48A C48 H48B 106.7 . . ?
C49 C48 H48A 105.6 . . ?
C49 C48 H48B 107.2 . . ?
N3 C50 H50A 108.7 . . ?
N3 C50 H50B 108.3 . . ?
N3 C50 C51 115(4) . . ?
H50A C50 H50B 107.5 . . ?
C51 C50 H50A 108.5 . . ?
C51 C50 H50B 108.3 . . ?
C16 C1A H1AA 109.5 . . ?
C16 C1A H1AB 109.4 . . ?
C16 C1A H1AC 109.6 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C50 C51 H51A 109.8 . . ?
C50 C51 H51B 110.0 . . ?
H51A C51 H51B 108.3 . . ?
C52B C51 C50 109(5) . . ?
C52B C51 H51A 109.8 . . ?
C52B C51 H51B 109.8 . . ?
C39 C40 C41B 109.0 . . ?
C39 C40 H40C 109.0 . . ?
C39 C40 H40D 108.0 . . ?
C39 C40 H40A 110.0 . . ?
C39 C40 H40B 104.8 . . ?
C39 C40 C41A 110(5) . . ?
C41B C40 H40C 109.0 . . ?
C41B C40 H40D 109.0 . . ?
C41B C40 H40A 126.9 . . ?
C41B C40 H40B 85.0 . . ?
H40C C40 H40D 107.2 . . ?
H40C C40 H40A 24.5 . . ?
H40C C40 H40B 128.8 . . ?
H40D C40 H40A 83.7 . . ?
H40D C40 H40B 27.5 . . ?
H40A C40 H40B 108.2 . . ?
C41A C40 C41B 26(5) . . ?
C41A C40 H40C 87.0 . . ?
C41A C40 H40D 131.0 . . ?
C41A C40 H40A 110.0 . . ?
C41A C40 H40B 109.0 . . ?
C28 C29B H29A 109.7 . . ?
C28 C29B H29B 109.8 . . ?
C28 C29B H29C 108.9 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C51 C52B H52A 107.9 . . ?
C51 C52B H52B 107.7 . . ?
H52A C52B H52B 107.1 . . ?
C53A C52B C51 117(7) . . ?
C53A C52B H52A 108.5 . . ?
C53A C52B H52B 107.9 . . ?
H55A C55 H55B 107.8 . . ?
C56 C55 H55A 108.6 . . ?
C56 C55 H55B 109.4 . . ?
C56 C55 C54B 113(5) . . ?
C54B C55 H55A 108.8 . . ?
C54B C55 H55B 109.1 . . ?
H60A C60B H60B 107.2 . . ?
C59 C60B H60A 107.8 . . ?
C59 C60B H60B 107.8 . . ?
C61B C60B H60A 107.6 . . ?
C61B C60B H60B 107.8 . . ?
C61B C60B C59 118(8) . . ?
C55 C56 H56A 109.9 . . ?
C55 C56 H56B 109.1 . . ?
C55 C56 C57 103(7) . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 H56A 111.0 . . ?
C57 C56 H56B 108.4 . . ?
H58A C58B H58B 107.5 . . ?
C59 C58B H58A 108.3 . . ?
C59 C58B H58B 108.7 . . ?
N4 C58B H58A 108.3 . . ?
N4 C58B H58B 108.6 . . ?
N4 C58B C59 115(5) . . ?
C60B C59 H59A 110.0 . . ?
C60B C59 H59B 110.0 . . ?
C58B C59 C60B 108(6) . . ?
C58B C59 H59A 109.7 . . ?
C58B C59 H59B 110.2 . . ?
H59A C59 H59B 108.4 . . ?
C56 C57 H57A 109.0 . . ?
C56 C57 H57B 109.0 . . ?
C56 C57 H57C 110.0 . . ?
H57A C57 H57B 107.0 . . ?
H57A C57 H57C 107.6 . . ?
H57B C57 H57C 110.3 . . ?
C55 C54B H54A 108.6 . . ?
C55 C54B H54B 108.3 . . ?
H54A C54B H54B 107.6 . . ?
N4 C54B C55 115(5) . . ?
N4 C54B H54A 108.9 . . ?
N4 C54B H54B 108.4 . . ?
C43 C44B H44A 110.8 . . ?
C43 C44B H44B 110.9 . . ?
H44A C44B H44B 108.8 . . ?
C45B C44B C43 105(6) . . ?
C45B C44B H44A 110.9 . . ?
C45B C44B H44B 110.8 . . ?
C58B N4 C54B 113(4) . . ?
C58B N4 C62A 104(4) . . ?
C66B N4 C58B 107(5) . . ?
C66B N4 C54B 105(5) . . ?
C66B N4 C62A 116(6) . . ?
C62A N4 C54B 112(5) . . ?
C60B C61B H61A 109.7 . . ?
C60B C61B H61B 109.5 . . ?
C60B C61B H61C 109.2 . . ?
H61A C61B H61B 109.5 . . ?
H61A C61B H61C 109.5 . . ?
H61B C61B H61C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.2 . . ?
C24 C25 H25C 109.7 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.4 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C66B H66A 108.4 . . ?
N4 C66B H66B 108.8 . . ?
N4 C66B C67B 115(6) . . ?
H66A C66B H66B 107.5 . . ?
C67B C66B H66A 108.5 . . ?
C67B C66B H66B 108.3 . . ?
C44B C45B H45A 109.3 . . ?
C44B C45B H45B 109.8 . . ?
C44B C45B H45C 109.4 . . ?
H45A C45B H45B 109.5 . . ?
H45A C45B H45C 109.5 . . ?
H45B C45B H45C 109.5 . . ?
C48 C49 H49A 110.6 . . ?
C48 C49 H49B 108.1 . . ?
C48 C49 H49C 109.7 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H64A C64 H64B 109.2 . . ?
C63 C64 H64A 111.1 . . ?
C63 C64 H64B 111.5 . . ?
C65 C64 H64A 111.3 . . ?
C65 C64 H64B 111.4 . . ?
C65 C64 C63 102(7) . . ?
C64 C63 H63A 111.0 . . ?
C64 C63 H63B 110.6 . . ?
H63A C63 H63B 108.9 . . ?
C62A C63 C64 104(6) . . ?
C62A C63 H63A 110.5 . . ?
C62A C63 H63B 111.4 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C69 H69A 109.7 . . ?
C68 C69 H69B 108.8 . . ?
C68 C69 H69C 109.8 . . ?
C69 C68 H68A 109.7 . . ?
C69 C68 H68B 110.6 . . ?
H68A C68 H68B 108.6 . . ?
C67B C68 C69 107(10) . . ?
C67B C68 H68A 110.3 . . ?
C67B C68 H68B 110.7 . . ?
C66B C67B H67A 108.7 . . ?
C66B C67B H67B 109.0 . . ?
C68 C67B C66B 113(9) . . ?
C68 C67B H67A 108.9 . . ?
C68 C67B H67B 109.4 . . ?
H67A C67B H67B 107.8 . . ?
C64 C65 H65A 109.3 . . ?
C64 C65 H65B 109.6 . . ?
C64 C65 H65C 109.6 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C40 C41A H41D 110.0 . . ?
C40 C41A H41E 109.4 . . ?
C40 C41A H41F 110.0 . . ?
C52B C53A H53A 109.7 . . ?
C52B C53A H53B 110.0 . . ?
C52B C53A H53C 108.7 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
N4 C62A C63 123(6) . . ?
N4 C62A H62A 106.1 . . ?
N4 C62A H62B 107.2 . . ?
C63 C62A H62A 106.2 . . ?
C63 C62A H62B 107.1 . . ?
H62A C62A H62B 106.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 C6 C1 -125(2) . . . . ?
Mo2 O1 C6 C1 124(3) . . . . ?
Cr1 O2 C2 C1 0(4) . . . . ?
Cr1 O1 C6 C1 1(4) . . . . ?
Cr1 O3 C3 C1 -2(4) . . . . ?
Mo4 O3 C3 C1 122(3) . . . . ?
Mo5 O3 C3 C1 -124(3) . . . . ?
Mo6 O2 C2 C1 -123(3) . . . . ?
Mo7 O2 C2 C1 124(3) . . . . ?
O2 Cr1 O1 Mo1 87.6(10) . . . . ?
O2 Cr1 O1 Mo2 -179.9(9) . . . . ?
O2 Cr1 O1 C6 -48(2) . . . . ?
O2 Cr1 O3 Mo4 -87.8(10) . . . . ?
O2 Cr1 O3 Mo5 179.6(9) . . . . ?
O2 Cr1 O3 C3 47(2) . . . . ?
O2 Cr1 O4 Mo4 94.9(11) . . . . ?
O2 Cr1 O4 Mo6 -1.5(11) . . . . ?
O2 Cr1 O6 Mo1 -94.4(10) . . . . ?
O2 Cr1 O6 Mo7 1.3(10) . . . . ?
O2 Cr1 O5 Mo2 36(38) . . . . ?
O2 Cr1 O5 Mo5 -59(37) . . . . ?
O2 Mo6 O4 Cr1 1.3(9) . . . . ?
O2 Mo6 O4 Mo4 -102.5(9) . . . . ?
O2 Mo6 O10 Mo7 19.6(12) . . . . ?
O2 Mo6 O9 Mo4 92.7(14) . . . . ?
O2 Mo7 O11 Mo1 -91.5(14) . . . . ?
O2 Mo7 O6 Mo1 101.9(9) . . . . ?
O2 Mo7 O6 Cr1 -1.2(9) . . . . ?
O2 Mo7 O10 Mo6 -19.8(13) . . . . ?
O23 Mo1 O1 Mo2 -73(4) . . . . ?
O23 Mo1 O1 Cr1 28(4) . . . . ?
O23 Mo1 O1 C6 161(4) . . . . ?
O23 Mo1 O12 Mo2 -171.5(14) . . . . ?
O23 Mo1 O11 Mo7 -72.3(16) . . . . ?
O23 Mo1 O6 Cr1 -169.9(12) . . . . ?
O23 Mo1 O6 Mo7 86.3(11) . . . . ?
O1 Mo1 O12 Mo2 22.5(12) . . . . ?
O1 Mo1 O11 Mo7 91.2(14) . . . . ?
O1 Mo1 O6 Cr1 1.9(9) . . . . ?
O1 Mo1 O6 Mo7 -101.9(9) . . . . ?
O1 Mo2 O12 Mo1 -22.3(11) . . . . ?
O1 Mo2 O5 Cr1 -0.9(9) . . . . ?
O1 Mo2 O5 Mo5 102.4(9) . . . . ?
O1 Mo2 O7 Mo5 -93.2(14) . . . . ?
O1 Cr1 O2 Mo6 179.8(9) . . . . ?
O1 Cr1 O2 Mo7 -87.2(10) . . . . ?
O1 Cr1 O2 C2 47(2) . . . . ?
O1 Cr1 O3 Mo4 -179.8(9) . . . . ?
O1 Cr1 O3 Mo5 87.6(10) . . . . ?
O1 Cr1 O3 C3 -45(2) . . . . ?
O1 Cr1 O4 Mo4 58(26) . . . . ?
O1 Cr1 O4 Mo6 -39(26) . . . . ?
O1 Cr1 O6 Mo1 -2.1(10) . . . . ?
O1 Cr1 O6 Mo7 93.5(10) . . . . ?
O1 Cr1 O5 Mo2 1.0(10) . . . . ?
O1 Cr1 O5 Mo5 -94.1(10) . . . . ?
O22 Mo7 O2 Cr1 -31(4) . . . . ?
O22 Mo7 O2 Mo6 71(4) . . . . ?
O22 Mo7 O2 C2 -161(4) . . . . ?
O22 Mo7 O11 Mo1 72.0(17) . . . . ?
O22 Mo7 O6 Mo1 -86.8(11) . . . . ?
O22 Mo7 O6 Cr1 170.1(12) . . . . ?
O22 Mo7 O10 Mo6 174.5(16) . . . . ?
C5 C1 C2 O2 178(3) . . . . ?
C5 C1 C6 O1 -178(3) . . . . ?
O12 Mo1 O1 Mo2 -15.3(8) . . . . ?
O12 Mo1 O1 Cr1 85.6(11) . . . . ?
O12 Mo1 O1 C6 -142(3) . . . . ?
O12 Mo1 O11 Mo7 54(3) . . . . ?
O12 Mo1 O6 Cr1 -71.5(11) . . . . ?
O12 Mo1 O6 Mo7 -175.3(10) . . . . ?
O12 Mo2 O1 Mo1 15.4(8) . . . . ?
O12 Mo2 O1 Cr1 -86.7(11) . . . . ?
O12 Mo2 O1 C6 143(2) . . . . ?
O12 Mo2 O5 Cr1 71.9(11) . . . . ?
O12 Mo2 O5 Mo5 175.2(10) . . . . ?
O12 Mo2 O7 Mo5 -59(2) . . . . ?
O24 Mo1 O1 Mo2 87.7(10) . . . . ?
O24 Mo1 O1 Cr1 -171.4(11) . . . . ?
O24 Mo1 O1 C6 -39(2) . . . . ?
O24 Mo1 O12 Mo2 -63.3(16) . . . . ?
O24 Mo1 O11 Mo7 -180.0(15) . . . . ?
O24 Mo1 O6 Cr1 30(3) . . . . ?
O24 Mo1 O6 Mo7 -74(3) . . . . ?
O11 Mo1 O1 Mo2 -174.9(9) . . . . ?
O11 Mo1 O1 Cr1 -74.0(11) . . . . ?
O11 Mo1 O1 C6 59(2) . . . . ?
O11 Mo1 O12 Mo2 61(2) . . . . ?
O11 Mo1 O6 Cr1 89.9(12) . . . . ?
O11 Mo1 O6 Mo7 -13.9(9) . . . . ?
O11 Mo7 O2 Cr1 73.9(11) . . . . ?
O11 Mo7 O2 Mo6 175.4(9) . . . . ?
O11 Mo7 O2 C2 -57(2) . . . . ?
O11 Mo7 O6 Mo1 13.8(9) . . . . ?
O11 Mo7 O6 Cr1 -89.3(12) . . . . ?
O11 Mo7 O10 Mo6 -54(3) . . . . ?
O3 Cr1 O2 Mo6 87.0(10) . . . . ?
O3 Cr1 O2 Mo7 -179.9(9) . . . . ?
O3 Cr1 O2 C2 -46(2) . . . . ?
O3 Cr1 O1 Mo1 -179.8(9) . . . . ?
O3 Cr1 O1 Mo2 -87.3(9) . . . . ?
O3 Cr1 O1 C6 45(2) . . . . ?
O3 Cr1 O4 Mo4 2.1(10) . . . . ?
O3 Cr1 O4 Mo6 -94.3(11) . . . . ?
O3 Cr1 O6 Mo1 -59(29) . . . . ?
O3 Cr1 O6 Mo7 36(29) . . . . ?
O3 Cr1 O5 Mo2 93.9(10) . . . . ?
O3 Cr1 O5 Mo5 -1.2(10) . . . . ?
O3 Mo4 O4 Cr1 -1.9(9) . . . . ?
O3 Mo4 O4 Mo6 102.2(9) . . . . ?
O3 Mo4 O8 Mo5 -20.8(13) . . . . ?
O3 Mo4 O9 Mo6 -93.6(14) . . . . ?
O3 Mo5 O5 Mo2 -102.2(9) . . . . ?
O3 Mo5 O5 Cr1 1.1(9) . . . . ?
O3 Mo5 O7 Mo2 93.3(14) . . . . ?
O3 Mo5 O8 Mo4 20.7(13) . . . . ?
O3 C3 C1 C5 -179(3) . . . . ?
O3 C3 C1 C2 -61(4) . . . . ?
O3 C3 C1 C6 65(4) . . . . ?
O13 Mo2 O1 Mo1 -87.3(10) . . . . ?
O13 Mo2 O1 Cr1 170.6(11) . . . . ?
O13 Mo2 O1 C6 40(2) . . . . ?
O13 Mo2 O12 Mo1 64.6(16) . . . . ?
O13 Mo2 O5 Cr1 -31(3) . . . . ?
O13 Mo2 O5 Mo5 73(3) . . . . ?
O13 Mo2 O7 Mo5 176.7(14) . . . . ?
O4 Cr1 O2 Mo6 1.4(10) . . . . ?
O4 Cr1 O2 Mo7 94.4(10) . . . . ?
O4 Cr1 O2 C2 -131(2) . . . . ?
O4 Cr1 O1 Mo1 125(25) . . . . ?
O4 Cr1 O1 Mo2 -143(25) . . . . ?
O4 Cr1 O1 C6 -10(26) . . . . ?
O4 Cr1 O3 Mo4 -2.0(10) . . . . ?
O4 Cr1 O3 Mo5 -94.6(10) . . . . ?
O4 Cr1 O3 C3 133(2) . . . . ?
O4 Cr1 O6 Mo1 -179.9(10) . . . . ?
O4 Cr1 O6 Mo7 -84.2(10) . . . . ?
O4 Cr1 O5 Mo2 179.3(10) . . . . ?
O4 Cr1 O5 Mo5 84.3(11) . . . . ?
O4 Mo4 O3 Cr1 1.9(9) . . . . ?
O4 Mo4 O3 Mo5 102.8(9) . . . . ?
O4 Mo4 O3 C3 -129(2) . . . . ?
O4 Mo4 O8 Mo5 -92.9(15) . . . . ?
O4 Mo4 O9 Mo6 -21.1(12) . . . . ?
O4 Mo6 O2 Cr1 -1.3(9) . . . . ?
O4 Mo6 O2 Mo7 -103.0(9) . . . . ?
O4 Mo6 O2 C2 128(2) . . . . ?
O4 Mo6 O10 Mo7 90.6(15) . . . . ?
O4 Mo6 O9 Mo4 20.9(12) . . . . ?
O18 Mo4 O3 Cr1 -31(4) . . . . ?
O18 Mo4 O3 Mo5 70(4) . . . . ?
O18 Mo4 O3 C3 -162(4) . . . . ?
O18 Mo4 O4 Cr1 169.1(13) . . . . ?
O18 Mo4 O4 Mo6 -86.9(12) . . . . ?
O18 Mo4 O8 Mo5 173.2(16) . . . . ?
O18 Mo4 O9 Mo6 69.8(17) . . . . ?
O6 Mo1 O1 Mo2 -102.8(8) . . . . ?
O6 Mo1 O1 Cr1 -1.9(9) . . . . ?
O6 Mo1 O1 C6 131(2) . . . . ?
O6 Mo1 O12 Mo2 94.0(14) . . . . ?
O6 Mo1 O11 Mo7 19.6(12) . . . . ?
O6 Cr1 O2 Mo6 -94.3(10) . . . . ?
O6 Cr1 O2 Mo7 -1.3(10) . . . . ?
O6 Cr1 O2 C2 133(2) . . . . ?
O6 Cr1 O1 Mo1 2.1(10) . . . . ?
O6 Cr1 O1 Mo2 94.6(10) . . . . ?
O6 Cr1 O1 C6 -133(2) . . . . ?
O6 Cr1 O3 Mo4 -123(28) . . . . ?
O6 Cr1 O3 Mo5 145(28) . . . . ?
O6 Cr1 O3 C3 12(30) . . . . ?
O6 Cr1 O4 Mo4 -179.9(10) . . . . ?
O6 Cr1 O4 Mo6 83.7(11) . . . . ?
O6 Cr1 O5 Mo2 -84.7(11) . . . . ?
O6 Cr1 O5 Mo5 -179.8(9) . . . . ?
O6 Mo7 O2 Cr1 1.2(9) . . . . ?
O6 Mo7 O2 Mo6 102.7(8) . . . . ?
O6 Mo7 O2 C2 -129(2) . . . . ?
O6 Mo7 O11 Mo1 -19.8(12) . . . . ?
O6 Mo7 O10 Mo6 -91.0(15) . . . . ?
O21 Mo7 O2 Cr1 170.7(12) . . . . ?
O21 Mo7 O2 Mo6 -87.8(11) . . . . ?
O21 Mo7 O2 C2 40(2) . . . . ?
O21 Mo7 O11 Mo1 178.3(16) . . . . ?
O21 Mo7 O6 Mo1 72(3) . . . . ?
O21 Mo7 O6 Cr1 -31(3) . . . . ?
O21 Mo7 O10 Mo6 67.7(18) . . . . ?
O19 Mo6 O2 Cr1 28(4) . . . . ?
O19 Mo6 O2 Mo7 -74(4) . . . . ?
O19 Mo6 O2 C2 158(4) . . . . ?
O19 Mo6 O4 Cr1 -169.5(13) . . . . ?
O19 Mo6 O4 Mo4 86.7(12) . . . . ?
O19 Mo6 O10 Mo7 -177.0(16) . . . . ?
O19 Mo6 O9 Mo4 -68.3(18) . . . . ?
O14 Mo2 O1 Mo1 73(4) . . . . ?
O14 Mo2 O1 Cr1 -29(4) . . . . ?
O14 Mo2 O1 C6 -160(4) . . . . ?
O14 Mo2 O12 Mo1 172.1(14) . . . . ?
O14 Mo2 O5 Cr1 170.7(13) . . . . ?
O14 Mo2 O5 Mo5 -86.0(12) . . . . ?
O14 Mo2 O7 Mo5 70.0(16) . . . . ?
O5 Mo2 O1 Mo1 103.0(9) . . . . ?
O5 Mo2 O1 Cr1 0.9(9) . . . . ?
O5 Mo2 O1 C6 -130(2) . . . . ?
O5 Mo2 O12 Mo1 -94.3(14) . . . . ?
O5 Mo2 O7 Mo5 -21.1(12) . . . . ?
O5 Cr1 O2 Mo6 145(37) . . . . ?
O5 Cr1 O2 Mo7 -122(37) . . . . ?
O5 Cr1 O2 C2 12(38) . . . . ?
O5 Cr1 O1 Mo1 -93.5(10) . . . . ?
O5 Cr1 O1 Mo2 -1.0(10) . . . . ?
O5 Cr1 O1 C6 131(2) . . . . ?
O5 Cr1 O3 Mo4 93.8(10) . . . . ?
O5 Cr1 O3 Mo5 1.2(9) . . . . ?
O5 Cr1 O3 C3 -131(2) . . . . ?
O5 Cr1 O4 Mo4 -84.0(11) . . . . ?
O5 Cr1 O4 Mo6 179.7(10) . . . . ?
O5 Cr1 O6 Mo1 84.0(10) . . . . ?
O5 Cr1 O6 Mo7 179.7(9) . . . . ?
O5 Mo5 O3 Cr1 -1.1(9) . . . . ?
O5 Mo5 O3 Mo4 -102.1(9) . . . . ?
O5 Mo5 O3 C3 129(2) . . . . ?
O5 Mo5 O7 Mo2 21.2(12) . . . . ?
O5 Mo5 O8 Mo4 92.6(15) . . . . ?
O15 Mo5 O3 Cr1 29(4) . . . . ?
O15 Mo5 O3 Mo4 -72(4) . . . . ?
O15 Mo5 O3 C3 158(4) . . . . ?
O15 Mo5 O5 Mo2 85.9(12) . . . . ?
O15 Mo5 O5 Cr1 -170.8(12) . . . . ?
O15 Mo5 O7 Mo2 -70.4(18) . . . . ?
O15 Mo5 O8 Mo4 -173.4(17) . . . . ?
O17 Mo4 O3 Cr1 170.5(12) . . . . ?
O17 Mo4 O3 Mo5 -88.6(11) . . . . ?
O17 Mo4 O3 C3 39(2) . . . . ?
O17 Mo4 O4 Cr1 -33(3) . . . . ?
O17 Mo4 O4 Mo6 71(3) . . . . ?
O17 Mo4 O8 Mo5 64.6(17) . . . . ?
O17 Mo4 O9 Mo6 177.7(15) . . . . ?
O10 Mo6 O2 Cr1 88.5(12) . . . . ?
O10 Mo6 O2 Mo7 -13.3(9) . . . . ?
O10 Mo6 O2 C2 -142(2) . . . . ?
O10 Mo6 O4 Cr1 -70.6(12) . . . . ?
O10 Mo6 O4 Mo4 -174.3(10) . . . . ?
O10 Mo6 O9 Mo4 61(3) . . . . ?
O10 Mo7 O2 Cr1 -88.4(12) . . . . ?
O10 Mo7 O2 Mo6 13.1(9) . . . . ?
O10 Mo7 O2 C2 141(2) . . . . ?
O10 Mo7 O11 Mo1 -59(3) . . . . ?
O10 Mo7 O6 Mo1 174.1(11) . . . . ?
O10 Mo7 O6 Cr1 71.1(11) . . . . ?
O7 Mo2 O1 Mo1 176.1(9) . . . . ?
O7 Mo2 O1 Cr1 74.0(10) . . . . ?
O7 Mo2 O1 C6 -57(2) . . . . ?
O7 Mo2 O12 Mo1 -58(2) . . . . ?
O7 Mo2 O5 Cr1 -88.2(12) . . . . ?
O7 Mo2 O5 Mo5 15.1(8) . . . . ?
O7 Mo5 O3 Cr1 -74.2(11) . . . . ?
O7 Mo5 O3 Mo4 -175.1(10) . . . . ?
O7 Mo5 O3 C3 55(2) . . . . ?
O7 Mo5 O5 Mo2 -15.1(8) . . . . ?
O7 Mo5 O5 Cr1 88.2(11) . . . . ?
O7 Mo5 O8 Mo4 57(3) . . . . ?
O8 Mo4 O3 Cr1 -86.8(12) . . . . ?
O8 Mo4 O3 Mo5 14.2(9) . . . . ?
O8 Mo4 O3 C3 142(3) . . . . ?
O8 Mo4 O4 Cr1 71.2(11) . . . . ?
O8 Mo4 O4 Mo6 175.3(10) . . . . ?
O8 Mo4 O9 Mo6 -60(3) . . . . ?
O8 Mo5 O3 Cr1 86.8(11) . . . . ?
O8 Mo5 O3 Mo4 -14.2(9) . . . . ?
O8 Mo5 O3 C3 -144(2) . . . . ?
O8 Mo5 O5 Mo2 -175.0(10) . . . . ?
O8 Mo5 O5 Cr1 -71.7(11) . . . . ?
O8 Mo5 O7 Mo2 59(2) . . . . ?
O9 Mo4 O3 Cr1 74.9(11) . . . . ?
O9 Mo4 O3 Mo5 175.9(11) . . . . ?
O9 Mo4 O3 C3 -56(2) . . . . ?
O9 Mo4 O4 Cr1 -88.9(12) . . . . ?
O9 Mo4 O4 Mo6 15.2(10) . . . . ?
O9 Mo4 O8 Mo5 -56(3) . . . . ?
O9 Mo6 O2 Cr1 -73.7(11) . . . . ?
O9 Mo6 O2 Mo7 -175.5(10) . . . . ?
O9 Mo6 O2 C2 56(2) . . . . ?
O9 Mo6 O4 Cr1 88.6(12) . . . . ?
O9 Mo6 O4 Mo4 -15.2(9) . . . . ?
O9 Mo6 O10 Mo7 53(3) . . . . ?
O16 Mo5 O3 Cr1 -171.7(12) . . . . ?
O16 Mo5 O3 Mo4 87.3(11) . . . . ?
O16 Mo5 O3 C3 -42(2) . . . . ?
O16 Mo5 O5 Mo2 -76(3) . . . . ?
O16 Mo5 O5 Cr1 27(3) . . . . ?
O16 Mo5 O7 Mo2 -177.9(15) . . . . ?
O16 Mo5 O8 Mo4 -65.6(17) . . . . ?
O20 Mo6 O2 Cr1 -169.6(13) . . . . ?
O20 Mo6 O2 Mo7 88.6(12) . . . . ?
O20 Mo6 O2 C2 -40(2) . . . . ?
O20 Mo6 O4 Cr1 35(3) . . . . ?
O20 Mo6 O4 Mo4 -69(3) . . . . ?
O20 Mo6 O10 Mo7 -68.3(18) . . . . ?
O20 Mo6 O9 Mo4 -176.3(16) . . . . ?
C3 C1 C2 O2 62(4) . . . . ?
C3 C1 C6 O1 -64(4) . . . . ?
N2 C26 C27 C28 171(4) . . . . ?
N2 C22 C23 C24 -165(4) . . . . ?
N2 C34 C35 C36 178(4) . . . . ?
C2 C1 C6 O1 62(4) . . . . ?
C6 C1 C2 O2 -63(4) . . . . ?
C32 C31 C30 N2 177(4) . . . . ?
C26 N2 C30 C31 177(4) . . . . ?
C26 N2 C22 C23 61(5) . . . . ?
C26 N2 C34 C35 -62(5) . . . . ?
C26 C27 C28 C29B 57(8) . . . . ?
C30 N2 C26 C27 178(3) . . . . ?
C30 N2 C22 C23 -58(5) . . . . ?
C30 N2 C34 C35 59(5) . . . . ?
C30 C31 C32 C33 -76(5) . . . . ?
N1 C7 C9 C8 -168(4) . . . . ?
N1 C14 C15 C16 173(4) . . . . ?
N1 C18 C19 C20 175(4) . . . . ?
C22 N2 C26 C27 57(4) . . . . ?
C22 N2 C30 C31 -62(4) . . . . ?
C22 N2 C34 C35 179(4) . . . . ?
C22 C23 C24 C25 178(6) . . . . ?
C34 N2 C26 C27 -59(4) . . . . ?
C34 N2 C30 C31 53(5) . . . . ?
C34 N2 C22 C23 -178(4) . . . . ?
C34 C35 C36 C37B 76(6) . . . . ?
C7 N1 C14 C15 173(4) . . . . ?
C7 N1 C18 C19 -63(5) . . . . ?
C7 N1 C10 C11 54(5) . . . . ?
C14 N1 C7 C9 179(4) . . . . ?
C14 N1 C18 C19 55(5) . . . . ?
C14 N1 C10 C11 -65(4) . . . . ?
N3 C42 C43 C44B 176(6) . . . . ?
N3 C46 C47 C48 179(4) . . . . ?
N3 C50 C51 C52B -169(6) . . . . ?
C18 N1 C7 C9 -60(5) . . . . ?
C18 N1 C14 C15 53(5) . . . . ?
C18 N1 C10 C11 174(4) . . . . ?
C18 C19 C20 C21 -55(6) . . . . ?
C10 N1 C7 C9 58(5) . . . . ?
C10 N1 C14 C15 -65(5) . . . . ?
C10 N1 C18 C19 175(4) . . . . ?
C10 C11 C17 C13 62(5) . . . . ?
C12 C8 C9 C7 74(5) . . . . ?
C42 N3 C38 C39 179(5) . . . . ?
C42 N3 C46 C47 54(6) . . . . ?
C42 N3 C50 C51 -65(7) . . . . ?
C42 C43 C44B C45B -171(7) . . . . ?
C38 N3 C42 C43 -178(5) . . . . ?
C38 N3 C46 C47 -61(6) . . . . ?
C38 N3 C50 C51 56(7) . . . . ?
C38 C39 C40 C41B -157(8) . . . . ?
C38 C39 C40 C41A 176(6) . . . . ?
C17 C11 C10 N1 -176(4) . . . . ?
C46 N3 C42 C43 64(6) . . . . ?
C46 N3 C38 C39 -63(5) . . . . ?
C46 N3 C50 C51 175(5) . . . . ?
C46 C47 C48 C49 -49(9) . . . . ?
C50 N3 C42 C43 -54(7) . . . . ?
C50 N3 C38 C39 54(6) . . . . ?
C50 N3 C46 C47 178(5) . . . . ?
C50 C51 C52B C53A 71(8) . . . . ?
C1A C16 C15 C14 178(5) . . . . ?
C40 C39 C38 N3 -145(5) . . . . ?
C55 C54B N4 C58B 61(8) . . . . ?
C55 C54B N4 C66B 178(6) . . . . ?
C55 C54B N4 C62A -56(7) . . . . ?
C56 C55 C54B N4 -177(6) . . . . ?
C58B N4 C66B C67B -60(10) . . . . ?
C58B N4 C62A C63 175(8) . . . . ?
C59 C58B N4 C54B 55(9) . . . . ?
C59 C58B N4 C66B -61(8) . . . . ?
C59 C58B N4 C62A 176(7) . . . . ?
C54B C55 C56 C57 -173(7) . . . . ?
C54B N4 C66B C67B 180(8) . . . . ?
C54B N4 C62A C63 -63(9) . . . . ?
N4 C58B C59 C60B 179(7) . . . . ?
N4 C66B C67B C68 -170(10) . . . . ?
C61B C60B C59 C58B 52(11) . . . . ?
C66B N4 C62A C63 58(10) . . . . ?
C64 C63 C62A N4 168(8) . . . . ?
C69 C68 C67B C66B -82(13) . . . . ?
C65 C64 C63 C62A 174(8) . . . . ?
C62A N4 C66B C67B 56(10) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 977522'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound3b
_audit_creation_date             2014-08-29
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C6 H14 Cr Mo6 O24, 4(C16 H36 N),H4 N'
_chemical_formula_sum            'C70 H162 Br2 Cr Mo6 N5 O24'
_chemical_formula_weight         2245.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.5994(3)
_cell_length_b                   26.2375(6)
_cell_length_c                   22.1200(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7125(17)
_cell_angle_gamma                90.00
_cell_volume                     9629.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18942
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      0.415
_cell_measurement_theta_min      0.362
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4563.25
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42577
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.11
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         18882
_reflns_number_gt                14367
_reflns_number_total             18882
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         18882
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0435P)²+24.0061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1086
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All O(H) groups, {H13G,H13H,H13I} of C134, {H14G,H14H,H14I} of C144, {H21G,
  H21H,H21I} of C214, {H22G,H22H,H22I} of C224, {H23G,H23H,H23I} of C234, {H24G,
  H24H,H24I} of C244, {H31G,H31H,H31I} of C314, {H32G,H32H,H32I} of C324, {H33G,
  H33H,H33I} of C334, {H34M,H34N,H34O} of C344, {H34P,H34Q,H34R} of C345, {H41G,
  H41H,H41I} of C414, {H42G,H42H,H42I} of C424, {H6A,H6B,H6C} of C6, {H11G,H11H,
  H11I} of C114, {H12G,H12H,H12I} of C124, {H44G,H44H,H44I} of C444
 At 1.1 times of:
  {H43G,H43H,H43I} of C434
2. Restrained distances
 N3-C341 = N3-C311 = N3-C321 = N3-C331
 1.47 with sigma of 0.02
 C341-C340 = C343-C342 = C343-C340 = C345-C343 = C344-C343
 1.53 with sigma of 0.02
 C345-C343 = C344-C343
 1.55 with sigma of 0.01
 N3-C341 = N3-C311 = N3-C331 = N3-C321
 1.47 with sigma of 0.01
 C244-C243
 1.53 with sigma of 0.02
 N2-C231 = N2-C221 = N2-C211 = N2-C241
 1.47 with sigma of 0.02
 C144-C143 = C143-C142
 1.53 with sigma of 0.02
 C143-C142 = C144-C143
 1.53 with sigma of 0.01
 C433-C432 = C434-C433
 1.53 with sigma of 0.02
 C433-C432 = C434-C433
 1.53 with sigma of 0.01
 C345-C343 = C344-C343
 1.56 with sigma of 0.01
 N5-H5C \\sim N5-H5D \\sim N5-H5E \\sim N5-H5F
 with sigma of 0.02
3. Rigid bond restraints
 C142, C143
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C341, C340, C342, C343, C344, C345
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C142 \\sim C143: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C434 \\sim C433: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C143) \\sim Ueq, Uanis(C345) \\sim Ueq, Uanis(C434) \\sim Ueq,
Uanis(C340) \\sim Ueq, Uanis(C342) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: H34A(0.5) H34B(0.5) H34C(0.5) H34D(0.5) C340(0.5) H34E(0.5)
 H34F(0.5) C342(0.5) H34G(0.5) H34H(0.5) H34I(0.5) H34J(0.5) H34K(0.5)
 H34L(0.5) C344(0.5) H34M(0.5) H34N(0.5) H34O(0.5) C345(0.5) H34P(0.5)
 H34Q(0.5) H34R(0.5)
6.a Ternary CH refined with riding coordinates:
 O4(H4), O5(H5), O6(H6)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C111(H11A,H11B),
 C112(H11C,H11D), C113(H11E,H11F), C121(H12A,H12B), C122(H12C,H12D), C123(H12E,
 H12F), C131(H13A,H13B), C132(H13C,H13D), C133(H13E,H13F), C141(H14A,H14B),
 C142(H14C,H14D), C143(H14E,H14F), C211(H21A,H21B), C212(H21C,H21D), C213(H21E,
 H21F), C221(H22A,H22B), C222(H22C,H22D), C223(H22E,H22F), C231(H23A,H23B),
 C232(H23C,H23D), C233(H23E,H23F), C241(H24A,H24B), C242(H24C,H24D), C243(H24E,
 H24F), C311(H31A,H31B), C312(H31C,H31D), C313(H31E,H31F), C321(H32A,H32B),
 C322(H32C,H32D), C323(H32E,H32F), C331(H33A,H33B), C332(H33C,H33D), C333(H33E,
 H33F), C341(H34A,H34B), C341(H34C,H34D), C340(H34E,H34F), C342(H34G,H34H),
 C343(H34I,H34J), C343(H34K,H34L), C411(H41A,H41B), C412(H41C,H41D), C413(H41E,
 H41F), C421(H42A,H42B), C422(H42C,H42D), C423(H42E,H42F), C431(H43A,H43B),
 C432(H43C,H43D), C433(H43E,H43F), C441(H44A,H44B), C442(H44C,H44D), C443(H44E,
 H44F)
6.c Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C114(H11G,H11H,H11I), C124(H12G,H12H,H12I), C134(H13G,H13H,
 H13I), C144(H14G,H14H,H14I), C214(H21G,H21H,H21I), C224(H22G,H22H,H22I),
 C234(H23G,H23H,H23I), C244(H24G,H24H,H24I), C314(H31G,H31H,H31I), C324(H32G,
 H32H,H32I), C334(H33G,H33H,H33I), C344(H34M,H34N,H34O), C345(H34P,H34Q,H34R),
 C414(H41G,H41H,H41I), C424(H42G,H42H,H42I), C434(H43G,H43H,H43I), C444(H44G,
 H44H,H44I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo1 Mo 0.01413(3) 0.187095(18) 0.34683(2) 0.01166(10) Uani 1 d . . . .
Mo2 Mo 0.10942(3) 0.276030(18) 0.429953(19) 0.01272(10) Uani 1 d . . . .
Mo3 Mo 0.22984(3) 0.360757(17) 0.363326(19) 0.01036(10) Uani 1 d . . . .
Mo4 Mo 0.25236(3) 0.355710(17) 0.213237(19) 0.01010(10) Uani 1 d . . . .
Mo5 Mo 0.15520(3) 0.266686(18) 0.130477(19) 0.01117(10) Uani 1 d . . . .
Mo6 Mo 0.03365(3) 0.184337(17) 0.196791(19) 0.01055(10) Uani 1 d . . . .
Cr Cr 0.13315(4) 0.27180(3) 0.28040(3) 0.00612(16) Uani 1 d . . . .
O1 O 0.0211(2) 0.24908(14) 0.26931(15) 0.0110(7) Uani 1 d . . . .
O2 O 0.1038(2) 0.32384(14) 0.33964(15) 0.0110(7) Uani 1 d . . . .
O3 O 0.1229(2) 0.31981(14) 0.21303(15) 0.0109(7) Uani 1 d . . . .
O4 O 0.1405(2) 0.22419(14) 0.34947(15) 0.0124(7) Uani 1 d . . . .
H4 H 0.1888 0.2015 0.3536 0.019 Uiso 1 calc . . R .
O5 O 0.2448(2) 0.29769(14) 0.29189(15) 0.0102(7) Uani 1 d . . . .
H5 H 0.2896 0.2725 0.2979 0.015 Uiso 1 calc . . R .
O6 O 0.1576(2) 0.22026(14) 0.21860(15) 0.0107(7) Uani 1 d . . . .
H6 H 0.2044 0.1969 0.2267 0.016 Uiso 1 calc . . R .
O7 O 0.0119(2) 0.24878(14) 0.39484(16) 0.0140(8) Uani 1 d . . . .
O8 O 0.2149(2) 0.30327(14) 0.41544(16) 0.0142(8) Uani 1 d . . . .
O9 O 0.2135(2) 0.38935(14) 0.28446(16) 0.0127(7) Uani 1 d . . . .
O10 O 0.2527(2) 0.29465(14) 0.16561(16) 0.0131(8) Uani 1 d . . . .
O11 O 0.0472(2) 0.24248(14) 0.14471(15) 0.0129(8) Uani 1 d . . . .
O12 O 0.0525(2) 0.15455(14) 0.27569(16) 0.0132(8) Uani 1 d . . . .
O13 O -0.0878(2) 0.17975(16) 0.33639(17) 0.0195(9) Uani 1 d . . . .
O14 O 0.0414(2) 0.14309(15) 0.40012(17) 0.0194(8) Uani 1 d . . . .
O15 O 0.0667(2) 0.32493(15) 0.47012(17) 0.0199(9) Uani 1 d . . . .
O16 O 0.1342(2) 0.23054(16) 0.48219(16) 0.0203(9) Uani 1 d . . . .
O17 O 0.1842(2) 0.40902(14) 0.40294(16) 0.0154(8) Uani 1 d . . . .
O18 O 0.3307(2) 0.36952(15) 0.37652(17) 0.0168(8) Uani 1 d . . . .
O19 O 0.2190(2) 0.40031(15) 0.16231(16) 0.0167(8) Uani 1 d . . . .
O20 O 0.3546(2) 0.36486(15) 0.21955(17) 0.0173(8) Uani 1 d . . . .
O21 O 0.1301(2) 0.31293(15) 0.07844(17) 0.0195(9) Uani 1 d . . . .
O22 O 0.1945(2) 0.21797(15) 0.08959(17) 0.0189(8) Uani 1 d . . . .
O23 O -0.0694(2) 0.17986(15) 0.18891(17) 0.0182(8) Uani 1 d . . . .
O24 O 0.0710(2) 0.13607(14) 0.15393(16) 0.0174(8) Uani 1 d . . . .
C1 C -0.0053(3) 0.3429(2) 0.2624(2) 0.0125(11) Uani 1 d . . . .
C2 C 0.0356(3) 0.3558(2) 0.3236(2) 0.0147(11) Uani 1 d . . . .
H2A H 0.0537 0.3917 0.3228 0.018 Uiso 1 calc . . R .
H2B H -0.0048 0.3528 0.3555 0.018 Uiso 1 calc . . R .
C3 C 0.0521(3) 0.3514(2) 0.2099(2) 0.0133(11) Uani 1 d . . . .
H3A H 0.0225 0.3446 0.1713 0.016 Uiso 1 calc . . R .
H3B H 0.0690 0.3876 0.2098 0.016 Uiso 1 calc . . R .
C4 C -0.0390(3) 0.2885(2) 0.2620(2) 0.0142(11) Uani 1 d . . . .
H4A H -0.0778 0.2853 0.2949 0.017 Uiso 1 calc . . R .
H4B H -0.0691 0.2828 0.2232 0.017 Uiso 1 calc . . R .
C5 C -0.0774(3) 0.3804(2) 0.2561(3) 0.0205(12) Uani 1 d . . . .
H5A H -0.1229 0.3661 0.2785 0.025 Uiso 1 calc . . R .
H5B H -0.0617 0.4129 0.2761 0.025 Uiso 1 calc . . R .
C6 C -0.1077(4) 0.3926(3) 0.1917(3) 0.0316(15) Uani 1 d . . . .
H6A H -0.1529 0.4166 0.1931 0.047 Uiso 1 calc . . R .
H6B H -0.1257 0.3611 0.1716 0.047 Uiso 1 calc . . R .
H6C H -0.0640 0.4078 0.1690 0.047 Uiso 1 calc . . R .
C111 C 0.3425(3) 0.3574(2) 0.0590(3) 0.0206(12) Uani 1 d . . . .
H11A H 0.3566 0.3744 0.0978 0.025 Uiso 1 calc . . R .
H11B H 0.2912 0.3389 0.0642 0.025 Uiso 1 calc . . R .
C112 C 0.3290(4) 0.3986(2) 0.0102(3) 0.0250(13) Uani 1 d . . . .
H11C H 0.3722 0.4245 0.0139 0.030 Uiso 1 calc . . R .
H11D H 0.3313 0.3829 -0.0304 0.030 Uiso 1 calc . . R .
C113 C 0.2472(4) 0.4242(3) 0.0173(3) 0.0319(15) Uani 1 d . . . .
H11E H 0.2043 0.3981 0.0132 0.038 Uiso 1 calc . . R .
H11F H 0.2448 0.4391 0.0583 0.038 Uiso 1 calc . . R .
C114 C 0.2317(5) 0.4657(3) -0.0292(3) 0.0373(17) Uani 1 d . . . .
H11G H 0.1789 0.4812 -0.0227 0.056 Uiso 1 calc . . R .
H11H H 0.2324 0.4510 -0.0699 0.056 Uiso 1 calc . . R .
H11I H 0.2737 0.4918 -0.0251 0.056 Uiso 1 calc . . R .
C121 C 0.3889(3) 0.2907(2) -0.0129(3) 0.0204(12) Uani 1 d . . . .
H12A H 0.3927 0.3154 -0.0465 0.024 Uiso 1 calc . . R .
H12B H 0.4312 0.2646 -0.0184 0.024 Uiso 1 calc . . R .
C122 C 0.3079(4) 0.2647(2) -0.0183(3) 0.0246(13) Uani 1 d . . . .
H12C H 0.2644 0.2905 -0.0170 0.030 Uiso 1 calc . . R .
H12D H 0.3016 0.2410 0.0160 0.030 Uiso 1 calc . . R .
C123 C 0.3016(4) 0.2355(3) -0.0777(3) 0.0269(14) Uani 1 d . . . .
H12E H 0.3114 0.2592 -0.1115 0.032 Uiso 1 calc . . R .
H12F H 0.3438 0.2089 -0.0778 0.032 Uiso 1 calc . . R .
C124 C 0.2199(4) 0.2109(3) -0.0872(4) 0.0409(18) Uani 1 d . . . .
H12G H 0.2184 0.1921 -0.1255 0.061 Uiso 1 calc . . R .
H12H H 0.1781 0.2372 -0.0883 0.061 Uiso 1 calc . . R .
H12I H 0.2101 0.1873 -0.0538 0.061 Uiso 1 calc . . R .
C131 C 0.4104(3) 0.2813(2) 0.0989(3) 0.0220(13) Uani 1 d . . . .
H13A H 0.4188 0.3009 0.1368 0.026 Uiso 1 calc . . R .
H13B H 0.3572 0.2644 0.1008 0.026 Uiso 1 calc . . R .
C132 C 0.4749(4) 0.2405(3) 0.0962(3) 0.0292(15) Uani 1 d . . . .
H13C H 0.4692 0.2216 0.0575 0.035 Uiso 1 calc . . R .
H13D H 0.5289 0.2566 0.0980 0.035 Uiso 1 calc . . R .
C133 C 0.4672(4) 0.2039(3) 0.1486(3) 0.0291(14) Uani 1 d . . . .
H13E H 0.4129 0.1883 0.1465 0.035 Uiso 1 calc . . R .
H13F H 0.4722 0.2232 0.1869 0.035 Uiso 1 calc . . R .
C134 C 0.5301(5) 0.1617(3) 0.1494(4) 0.050(2) Uani 1 d . . . .
H13G H 0.5222 0.1395 0.1844 0.074 Uiso 1 calc . . R .
H13H H 0.5841 0.1768 0.1521 0.074 Uiso 1 calc . . R .
H13I H 0.5244 0.1416 0.1121 0.074 Uiso 1 calc . . R .
C141 C 0.4891(3) 0.3440(2) 0.0377(3) 0.0241(13) Uani 1 d . . . .
H14A H 0.5279 0.3174 0.0256 0.029 Uiso 1 calc . . R .
H14B H 0.4838 0.3686 0.0039 0.029 Uiso 1 calc . . R .
C142 C 0.5246(4) 0.3717(3) 0.0924(3) 0.0398(18) Uani 1 d . . D U
H14C H 0.5249 0.3491 0.1283 0.048 Uiso 1 calc . . R .
H14D H 0.4922 0.4023 0.1012 0.048 Uiso 1 calc . . R .
C143 C 0.6114(4) 0.3871(3) 0.0774(5) 0.069(3) Uani 1 d . . D U
H14E H 0.6396 0.3569 0.0615 0.083 Uiso 1 calc . . R .
H14F H 0.6092 0.4132 0.0451 0.083 Uiso 1 calc . . R .
C144 C 0.6596(8) 0.4078(5) 0.1309(6) 0.107(5) Uani 1 d . . D .
H14G H 0.7140 0.4166 0.1183 0.160 Uiso 1 calc . . R .
H14H H 0.6630 0.3819 0.1628 0.160 Uiso 1 calc . . R .
H14I H 0.6331 0.4384 0.1462 0.160 Uiso 1 calc . . R .
C211 C 0.3597(3) 0.2535(2) 0.5050(3) 0.0217(13) Uani 1 d . . D .
H21A H 0.3412 0.2893 0.5014 0.026 Uiso 1 calc . . R .
H21B H 0.3205 0.2322 0.4817 0.026 Uiso 1 calc . . R .
C212 C 0.3566(3) 0.2382(2) 0.5709(3) 0.0227(13) Uani 1 d . . . .
H21C H 0.3984 0.2569 0.5947 0.027 Uiso 1 calc . . R .
H21D H 0.3675 0.2012 0.5750 0.027 Uiso 1 calc . . R .
C213 C 0.2733(4) 0.2504(3) 0.5948(3) 0.0282(14) Uani 1 d . . . .
H21E H 0.2655 0.2878 0.5939 0.034 Uiso 1 calc . . R .
H21F H 0.2319 0.2350 0.5674 0.034 Uiso 1 calc . . R .
C214 C 0.2602(4) 0.2316(3) 0.6584(3) 0.0303(15) Uani 1 d . . . .
H21G H 0.2062 0.2414 0.6708 0.045 Uiso 1 calc . . R .
H21H H 0.3006 0.2469 0.6861 0.045 Uiso 1 calc . . R .
H21I H 0.2653 0.1944 0.6596 0.045 Uiso 1 calc . . R .
C221 C 0.4779(4) 0.1969(2) 0.4828(3) 0.0250(14) Uani 1 d . . D .
H22A H 0.4891 0.1912 0.5265 0.030 Uiso 1 calc . . R .
H22B H 0.5303 0.1967 0.4626 0.030 Uiso 1 calc . . R .
C222 C 0.4280(4) 0.1524(3) 0.4586(3) 0.0330(16) Uani 1 d . . . .
H22C H 0.4153 0.1576 0.4150 0.040 Uiso 1 calc . . R .
H22D H 0.3766 0.1507 0.4800 0.040 Uiso 1 calc . . R .
C223 C 0.4738(5) 0.1019(3) 0.4673(3) 0.0391(17) Uani 1 d . . . .
H22E H 0.4439 0.0748 0.4451 0.047 Uiso 1 calc . . R .
H22F H 0.5272 0.1053 0.4489 0.047 Uiso 1 calc . . R .
C224 C 0.4865(7) 0.0853(3) 0.5318(4) 0.063(3) Uani 1 d . . . .
H22G H 0.5163 0.0530 0.5330 0.094 Uiso 1 calc . . R .
H22H H 0.4341 0.0806 0.5503 0.094 Uiso 1 calc . . R .
H22I H 0.5173 0.1113 0.5542 0.094 Uiso 1 calc . . R .
C231 C 0.4253(3) 0.2618(2) 0.4086(2) 0.0201(12) Uani 1 d . . D .
H23A H 0.3912 0.2344 0.3907 0.024 Uiso 1 calc . . R .
H23B H 0.3937 0.2938 0.4062 0.024 Uiso 1 calc . . R .
C232 C 0.4984(4) 0.2680(3) 0.3705(3) 0.0262(14) Uani 1 d . . . .
H23C H 0.5277 0.2352 0.3684 0.031 Uiso 1 calc . . R .
H23D H 0.5352 0.2936 0.3891 0.031 Uiso 1 calc . . R .
C233 C 0.4730(4) 0.2850(2) 0.3070(3) 0.0218(13) Uani 1 d . . . .
H23E H 0.4387 0.3157 0.3098 0.026 Uiso 1 calc . . R .
H23F H 0.4402 0.2577 0.2875 0.026 Uiso 1 calc . . R .
C234 C 0.5445(4) 0.2970(3) 0.2673(3) 0.0320(15) Uani 1 d . . . .
H23G H 0.5246 0.3076 0.2271 0.048 Uiso 1 calc . . R .
H23H H 0.5782 0.2666 0.2637 0.048 Uiso 1 calc . . R .
H23I H 0.5764 0.3246 0.2858 0.048 Uiso 1 calc . . R .
C241 C 0.5018(3) 0.2857(2) 0.5037(3) 0.0233(13) Uani 1 d . . D .
H24A H 0.5538 0.2809 0.4838 0.028 Uiso 1 calc . . R .
H24B H 0.5101 0.2759 0.5467 0.028 Uiso 1 calc . . R .
C242 C 0.4811(4) 0.3422(2) 0.5015(3) 0.0271(14) Uani 1 d . . . .
H24C H 0.4457 0.3510 0.5352 0.032 Uiso 1 calc . . R .
H24D H 0.4519 0.3502 0.4629 0.032 Uiso 1 calc . . R .
C243 C 0.5592(4) 0.3736(3) 0.5066(3) 0.0308(15) Uani 1 d . . D .
H24E H 0.5930 0.3605 0.5408 0.037 Uiso 1 calc . . R .
H24F H 0.5897 0.3692 0.4692 0.037 Uiso 1 calc . . R .
C244 C 0.5438(5) 0.4293(3) 0.5162(3) 0.0420(19) Uani 1 d . . D .
H24G H 0.5953 0.4476 0.5188 0.063 Uiso 1 calc . . R .
H24H H 0.5151 0.4341 0.5539 0.063 Uiso 1 calc . . R .
H24I H 0.5110 0.4427 0.4823 0.063 Uiso 1 calc . . R .
C311 C -0.1280(3) 0.0649(2) 0.2455(3) 0.0202(12) Uani 1 d . . D .
H31A H -0.1053 0.0997 0.2430 0.024 Uiso 1 calc . . R .
H31B H -0.0904 0.0417 0.2252 0.024 Uiso 1 calc . . R .
C312 C -0.1301(3) 0.0499(2) 0.3119(3) 0.0222(13) Uani 1 d . . . .
H31C H -0.1680 0.0212 0.3169 0.027 Uiso 1 calc . . R .
H31D H -0.1494 0.0791 0.3360 0.027 Uiso 1 calc . . R .
C313 C -0.0459(3) 0.0343(2) 0.3348(3) 0.0214(13) Uani 1 d . . . .
H31E H -0.0308 0.0019 0.3152 0.026 Uiso 1 calc . . R .
H31F H -0.0068 0.0607 0.3229 0.026 Uiso 1 calc . . R .
C314 C -0.0401(4) 0.0274(3) 0.4032(3) 0.0268(14) Uani 1 d . . . .
H31G H 0.0149 0.0175 0.4153 0.040 Uiso 1 calc . . R .
H31H H -0.0779 0.0008 0.4152 0.040 Uiso 1 calc . . R .
H31I H -0.0538 0.0596 0.4230 0.040 Uiso 1 calc . . R .
C321 C -0.2713(3) 0.0940(2) 0.2421(3) 0.0195(12) Uani 1 d . . D .
H32A H -0.2808 0.0774 0.2814 0.023 Uiso 1 calc . . R .
H32B H -0.3221 0.0918 0.2177 0.023 Uiso 1 calc . . R .
C322 C -0.2530(4) 0.1500(2) 0.2539(3) 0.0238(13) Uani 1 d . . . .
H32C H -0.2533 0.1686 0.2150 0.029 Uiso 1 calc . . R .
H32D H -0.1986 0.1533 0.2731 0.029 Uiso 1 calc . . R .
C323 C -0.3155(4) 0.1737(2) 0.2953(3) 0.0281(14) Uani 1 d . . . .
H32E H -0.3057 0.2108 0.2980 0.034 Uiso 1 calc . . R .
H32F H -0.3699 0.1687 0.2767 0.034 Uiso 1 calc . . R .
C324 C -0.3143(5) 0.1517(3) 0.3587(3) 0.0376(17) Uani 1 d . . . .
H32G H -0.3553 0.1688 0.3825 0.056 Uiso 1 calc . . R .
H32H H -0.2610 0.1571 0.3779 0.056 Uiso 1 calc . . R .
H32I H -0.3258 0.1151 0.3567 0.056 Uiso 1 calc . . R .
C331 C -0.1906(3) 0.0873(2) 0.1496(2) 0.0204(12) Uani 1 d . . D .
H33A H -0.1498 0.0659 0.1300 0.024 Uiso 1 calc . . R .
H33B H -0.1665 0.1214 0.1565 0.024 Uiso 1 calc . . R .
C332 C -0.2632(3) 0.0931(3) 0.1055(3) 0.0238(13) Uani 1 d . . . .
H33C H -0.2961 0.0617 0.1057 0.029 Uiso 1 calc . . R .
H33D H -0.2973 0.1218 0.1185 0.029 Uiso 1 calc . . R .
C333 C -0.2345(4) 0.1032(3) 0.0415(3) 0.0258(14) Uani 1 d . . . .
H33E H -0.2804 0.1162 0.0164 0.031 Uiso 1 calc . . R .
H33F H -0.1926 0.1300 0.0433 0.031 Uiso 1 calc . . R .
C334 C -0.2001(5) 0.0561(3) 0.0108(3) 0.0396(18) Uani 1 d . . . .
H33G H -0.1821 0.0653 -0.0296 0.059 Uiso 1 calc . . R .
H33H H -0.2419 0.0298 0.0072 0.059 Uiso 1 calc . . R .
H33I H -0.1543 0.0430 0.0351 0.059 Uiso 1 calc . . R .
C341 C -0.2401(3) 0.0105(2) 0.2035(3) 0.0236(13) Uani 1 d . . D U
H34A H -0.2982 0.0125 0.1922 0.028 Uiso 0.50 calc A 1 R .
H34B H -0.2354 -0.0067 0.2433 0.028 Uiso 0.50 calc A 1 R .
H34C H -0.2844 0.0107 0.1725 0.028 Uiso 0.50 calc A 2 R .
H34D H -0.2633 -0.0001 0.2422 0.028 Uiso 0.50 calc A 2 R .
C340 C -0.1983(7) -0.0232(4) 0.1563(5) 0.017(2) Uani 0.50 d B 1 D U
H34E H -0.1390 -0.0196 0.1608 0.021 Uiso 0.50 calc B 1 R .
H34F H -0.2151 -0.0126 0.1149 0.021 Uiso 0.50 calc B 1 R .
C342 C -0.1777(9) -0.0294(5) 0.1854(8) 0.035(3) Uani 0.50 d B 2 D U
H34G H -0.1430 -0.0354 0.2166 0.042 Uiso 0.50 calc B 2 R .
H34H H -0.1495 -0.0179 0.1540 0.042 Uiso 0.50 calc B 2 R .
C343 C -0.2233(4) -0.0791(2) 0.1674(4) 0.0424(18) Uani 1 d . . D U
H34I H -0.2823 -0.0812 0.1602 0.051 Uiso 0.50 calc B 1 R .
H34J H -0.1982 -0.1001 0.1359 0.051 Uiso 0.50 calc B 1 R .
H34K H -0.1827 -0.1065 0.1642 0.051 Uiso 0.50 calc B 2 R .
H34L H -0.2581 -0.0883 0.2013 0.051 Uiso 0.50 calc B 2 R .
C344 C -0.2758(13) -0.0798(8) 0.1094(8) 0.089(7) Uani 0.50 d B 2 D U
H34M H -0.3002 -0.1103 0.1055 0.134 Uiso 0.50 calc B 2 R .
H34N H -0.2447 -0.0744 0.0773 0.134 Uiso 0.50 calc B 2 R .
H34O H -0.3134 -0.0552 0.1111 0.134 Uiso 0.50 calc B 2 R .
C345 C -0.2044(7) -0.1046(5) 0.2278(5) 0.034(3) Uani 0.50 d B 1 D U
H34P H -0.2254 -0.1395 0.2271 0.052 Uiso 0.50 calc B 1 R .
H34Q H -0.2298 -0.0854 0.2602 0.052 Uiso 0.50 calc B 1 R .
H34R H -0.1460 -0.1054 0.2353 0.052 Uiso 0.50 calc B 1 R .
C411 C 0.2929(4) 0.5570(2) 0.2247(3) 0.0258(14) Uani 1 d . . . .
H41A H 0.2528 0.5819 0.2086 0.031 Uiso 1 calc . . R .
H41B H 0.3425 0.5761 0.2360 0.031 Uiso 1 calc . . R .
C412 C 0.3124(4) 0.5196(2) 0.1744(3) 0.0304(15) Uani 1 d . . . .
H41C H 0.2689 0.4939 0.1705 0.036 Uiso 1 calc . . R .
H41D H 0.3632 0.5016 0.1851 0.036 Uiso 1 calc . . R .
C413 C 0.3212(4) 0.5467(3) 0.1138(3) 0.0374(17) Uani 1 d . . . .
H41E H 0.3438 0.5225 0.0844 0.045 Uiso 1 calc . . R .
H41F H 0.3596 0.5753 0.1191 0.045 Uiso 1 calc . . R .
C414 C 0.2409(6) 0.5672(4) 0.0884(4) 0.075(3) Uani 1 d . . . .
H41G H 0.2494 0.5838 0.0494 0.113 Uiso 1 calc . . R .
H41H H 0.2191 0.5920 0.1168 0.113 Uiso 1 calc . . R .
H41I H 0.2027 0.5390 0.0827 0.113 Uiso 1 calc . . R .
C421 C 0.1807(3) 0.5052(2) 0.2679(3) 0.0251(14) Uani 1 d . . . .
H42A H 0.1639 0.4876 0.3050 0.030 Uiso 1 calc . . R .
H42B H 0.1902 0.4788 0.2369 0.030 Uiso 1 calc . . R .
C422 C 0.1113(4) 0.5395(3) 0.2452(4) 0.0342(17) Uani 1 d . . . .
H42C H 0.0916 0.5603 0.2791 0.041 Uiso 1 calc . . R .
H42D H 0.1306 0.5628 0.2136 0.041 Uiso 1 calc . . R .
C423 C 0.0431(4) 0.5069(3) 0.2194(4) 0.0381(18) Uani 1 d . . . .
H42E H 0.0269 0.4818 0.2502 0.046 Uiso 1 calc . . R .
H42F H 0.0622 0.4877 0.1840 0.046 Uiso 1 calc . . R .
C424 C -0.0297(4) 0.5390(3) 0.2002(4) 0.050(2) Uani 1 d . . . .
H42G H -0.0725 0.5168 0.1839 0.075 Uiso 1 calc . . R .
H42H H -0.0141 0.5634 0.1691 0.075 Uiso 1 calc . . R .
H42I H -0.0492 0.5576 0.2353 0.075 Uiso 1 calc . . R .
C431 C 0.2460(4) 0.5761(2) 0.3261(3) 0.0282(14) Uani 1 d . . . .
H43A H 0.2977 0.5943 0.3333 0.034 Uiso 1 calc . . R .
H43B H 0.2075 0.6005 0.3071 0.034 Uiso 1 calc . . R .
C432 C 0.2140(5) 0.5600(3) 0.3868(3) 0.0431(19) Uani 1 d . . D .
H43C H 0.1634 0.5405 0.3804 0.052 Uiso 1 calc . . R .
H43D H 0.2537 0.5375 0.4078 0.052 Uiso 1 calc . . R .
C433 C 0.1982(5) 0.6064(3) 0.4257(3) 0.0453(19) Uani 1 d . . D .
H43E H 0.2502 0.6233 0.4356 0.054 Uiso 1 calc . . R .
H43F H 0.1645 0.6308 0.4019 0.054 Uiso 1 calc . . R .
C434 C 0.1566(9) 0.5944(5) 0.4839(5) 0.126(5) Uani 1 d . . D U
H43G H 0.1494 0.6234 0.5048 0.138 Uiso 1 calc . . R .
H43H H 0.1872 0.5727 0.5062 0.138 Uiso 1 calc . . R .
H43I H 0.1084 0.5800 0.4753 0.138 Uiso 1 calc . . R .
C441 C 0.3186(3) 0.4934(2) 0.3080(3) 0.0241(13) Uani 1 d . . . .
H44A H 0.2957 0.4788 0.3450 0.029 Uiso 1 calc . . R .
H44B H 0.3238 0.4653 0.2784 0.029 Uiso 1 calc . . R .
C442 C 0.4023(3) 0.5143(2) 0.3236(3) 0.0258(14) Uani 1 d . . . .
H44C H 0.3975 0.5444 0.3503 0.031 Uiso 1 calc . . R .
H44D H 0.4284 0.5253 0.2861 0.031 Uiso 1 calc . . R .
C443 C 0.4542(3) 0.4736(2) 0.3555(3) 0.0212(13) Uani 1 d . . . .
H44E H 0.5034 0.4901 0.3727 0.025 Uiso 1 calc . . R .
H44F H 0.4239 0.4594 0.3894 0.025 Uiso 1 calc . . R .
C444 C 0.4789(4) 0.4302(2) 0.3144(3) 0.0256(14) Uani 1 d . . . .
H44G H 0.5109 0.4054 0.3379 0.038 Uiso 1 calc . . R .
H44H H 0.5111 0.4438 0.2816 0.038 Uiso 1 calc . . R .
H44I H 0.4306 0.4136 0.2972 0.038 Uiso 1 calc . . R .
N1 N 0.4077(3) 0.31874(19) 0.0459(2) 0.0193(10) Uani 1 d . . . .
N2 N 0.4411(3) 0.24935(19) 0.4751(2) 0.0197(10) Uani 1 d . . D .
N3 N -0.2078(2) 0.06414(16) 0.2104(2) 0.0173(10) Uani 1 d B . D .
N4 N 0.2599(3) 0.53290(19) 0.2817(2) 0.0236(11) Uani 1 d . . . .
Br1 Br 0.31423(4) 0.17939(3) 0.29752(3) 0.03151(16) Uani 1 d . . . .
Br2 Br -0.05080(5) 0.50805(3) 0.38744(4) 0.0481(2) Uani 1 d . . . .
N5 N 0.0569(3) 0.4314(2) 0.4769(3) 0.0244(12) Uani 1 d . . . .
H5C H 0.103(2) 0.435(3) 0.461(3) 0.029 Uiso 1 d . . R .
H5D H 0.067(4) 0.444(3) 0.5121(18) 0.029 Uiso 1 d . . R .
H5E H 0.022(3) 0.450(2) 0.458(3) 0.029 Uiso 1 d . . R .
H5F H 0.042(4) 0.4002(14) 0.481(3) 0.029 Uiso 1 d . . 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 O1 2.369(4) . ?
Mo1 O4 2.311(3) . ?
Mo1 O7 1.937(4) . ?
Mo1 O12 1.916(4) . ?
Mo1 O13 1.712(4) . ?
Mo1 O14 1.701(4) . ?
Mo2 O2 2.358(3) . ?
Mo2 O4 2.311(4) . ?
Mo2 O7 1.913(4) . ?
Mo2 O8 1.927(4) . ?
Mo2 O15 1.725(4) . ?
Mo2 O16 1.703(4) . ?
Mo3 O2 2.351(3) . ?
Mo3 O5 2.307(3) . ?
Mo3 O8 1.919(4) . ?
Mo3 O9 1.911(4) . ?
Mo3 O17 1.727(4) . ?
Mo3 O18 1.706(4) . ?
Mo4 O3 2.347(3) . ?
Mo4 O5 2.318(3) . ?
Mo4 O9 1.933(4) . ?
Mo4 O10 1.918(4) . ?
Mo4 O19 1.705(4) . ?
Mo4 O20 1.715(4) . ?
Mo5 O3 2.371(3) . ?
Mo5 O6 2.298(3) . ?
Mo5 O10 1.919(4) . ?
Mo5 O11 1.937(4) . ?
Mo5 O21 1.715(4) . ?
Mo5 O22 1.707(4) . ?
Mo6 O1 2.350(4) . ?
Mo6 O6 2.302(3) . ?
Mo6 O11 1.929(4) . ?
Mo6 O12 1.929(4) . ?
Mo6 O23 1.718(4) . ?
Mo6 O24 1.709(4) . ?
Cr O1 1.961(3) . ?
Cr O2 1.964(4) . ?
Cr O3 1.955(4) . ?
Cr O4 1.974(4) . ?
Cr O5 1.984(3) . ?
Cr O6 1.974(4) . ?
O1 C4 1.443(6) . ?
O2 C2 1.444(6) . ?
O3 C3 1.437(6) . ?
C1 C2 1.534(7) . ?
C1 C3 1.540(7) . ?
C1 C4 1.535(7) . ?
C1 C5 1.554(7) . ?
C5 C6 1.530(8) . ?
C111 C112 1.538(8) . ?
C111 N1 1.517(7) . ?
C112 C113 1.526(9) . ?
C113 C114 1.515(9) . ?
C121 C122 1.509(8) . ?
C121 N1 1.518(7) . ?
C122 C123 1.521(8) . ?
C123 C124 1.513(9) . ?
C131 C132 1.518(8) . ?
C131 N1 1.529(7) . ?
C132 C133 1.513(9) . ?
C133 C134 1.521(10) . ?
C141 C142 1.515(9) . ?
C141 N1 1.520(7) . ?
C142 C143 1.542(7) . ?
C143 C144 1.509(8) . ?
C211 C212 1.514(8) . ?
C211 N2 1.527(7) . ?
C212 C213 1.529(8) . ?
C213 C214 1.512(9) . ?
C221 C222 1.521(9) . ?
C221 N2 1.513(7) . ?
C222 C223 1.535(9) . ?
C223 C224 1.501(11) . ?
C231 C232 1.509(8) . ?
C231 N2 1.520(6) . ?
C232 C233 1.520(8) . ?
C233 C234 1.530(9) . ?
C241 C242 1.522(9) . ?
C241 N2 1.514(7) . ?
C242 C243 1.538(9) . ?
C243 C244 1.501(9) . ?
C311 C312 1.522(8) . ?
C311 N3 1.516(5) . ?
C312 C313 1.528(8) . ?
C313 C314 1.522(8) . ?
C321 C322 1.520(8) . ?
C321 N3 1.503(6) . ?
C322 C323 1.536(9) . ?
C323 C324 1.516(9) . ?
C331 C332 1.535(7) . ?
C331 N3 1.510(6) . ?
C332 C333 1.530(8) . ?
C333 C334 1.528(9) . ?
C341 C340 1.546(11) . ?
C341 C342 1.533(15) . ?
C341 N3 1.513(6) . ?
C340 C343 1.546(12) . ?
C342 C343 1.554(13) . ?
C343 C344 1.531(7) . ?
C343 C345 1.519(6) . ?
C411 C412 1.526(9) . ?
C411 N4 1.528(8) . ?
C412 C413 1.527(10) . ?
C413 C414 1.529(10) . ?
C421 C422 1.534(8) . ?
C421 N4 1.524(7) . ?
C422 C423 1.517(9) . ?
C423 C424 1.523(9) . ?
C431 C432 1.520(10) . ?
C431 N4 1.521(8) . ?
C432 C433 1.518(7) . ?
C433 C434 1.513(8) . ?
C441 C442 1.523(8) . ?
C441 N4 1.526(7) . ?
C442 C443 1.530(8) . ?
C443 C444 1.521(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mo1 O1 70.43(12) . . ?
O7 Mo1 O1 79.94(14) . . ?
O7 Mo1 O4 70.50(14) . . ?
O12 Mo1 O1 71.74(14) . . ?
O12 Mo1 O4 83.40(14) . . ?
O12 Mo1 O7 146.62(15) . . ?
O13 Mo1 O1 92.83(16) . . ?
O13 Mo1 O4 160.63(17) . . ?
O13 Mo1 O7 97.66(17) . . ?
O13 Mo1 O12 100.97(17) . . ?
O14 Mo1 O1 161.74(16) . . ?
O14 Mo1 O4 92.65(16) . . ?
O14 Mo1 O7 101.32(17) . . ?
O14 Mo1 O12 100.29(17) . . ?
O14 Mo1 O13 104.96(19) . . ?
O4 Mo2 O2 70.40(12) . . ?
O7 Mo2 O2 80.97(14) . . ?
O7 Mo2 O4 70.89(14) . . ?
O7 Mo2 O8 146.41(15) . . ?
O8 Mo2 O2 71.04(13) . . ?
O8 Mo2 O4 82.25(14) . . ?
O15 Mo2 O2 91.95(16) . . ?
O15 Mo2 O4 159.89(16) . . ?
O15 Mo2 O7 97.53(17) . . ?
O15 Mo2 O8 101.53(17) . . ?
O16 Mo2 O2 161.83(16) . . ?
O16 Mo2 O4 93.17(16) . . ?
O16 Mo2 O7 101.41(17) . . ?
O16 Mo2 O8 99.81(17) . . ?
O16 Mo2 O15 105.46(19) . . ?
O5 Mo3 O2 70.45(12) . . ?
O8 Mo3 O2 71.34(14) . . ?
O8 Mo3 O5 82.30(14) . . ?
O9 Mo3 O2 81.79(14) . . ?
O9 Mo3 O5 70.83(14) . . ?
O9 Mo3 O8 147.11(15) . . ?
O17 Mo3 O2 90.82(15) . . ?
O17 Mo3 O5 158.64(15) . . ?
O17 Mo3 O8 101.83(17) . . ?
O17 Mo3 O9 97.06(16) . . ?
O18 Mo3 O2 162.93(16) . . ?
O18 Mo3 O5 95.07(15) . . ?
O18 Mo3 O8 98.44(17) . . ?
O18 Mo3 O9 102.41(17) . . ?
O18 Mo3 O17 104.90(18) . . ?
O5 Mo4 O3 70.61(12) . . ?
O9 Mo4 O3 81.78(14) . . ?
O9 Mo4 O5 70.21(14) . . ?
O10 Mo4 O3 71.40(13) . . ?
O10 Mo4 O5 82.23(14) . . ?
O10 Mo4 O9 146.67(15) . . ?
O19 Mo4 O3 89.69(15) . . ?
O19 Mo4 O5 157.33(15) . . ?
O19 Mo4 O9 96.62(17) . . ?
O19 Mo4 O10 102.50(17) . . ?
O19 Mo4 O20 105.00(18) . . ?
O20 Mo4 O3 163.78(16) . . ?
O20 Mo4 O5 96.09(15) . . ?
O20 Mo4 O9 102.89(16) . . ?
O20 Mo4 O10 98.22(17) . . ?
O6 Mo5 O3 69.94(12) . . ?
O10 Mo5 O3 70.79(13) . . ?
O10 Mo5 O6 82.29(14) . . ?
O10 Mo5 O11 146.38(15) . . ?
O11 Mo5 O3 80.54(13) . . ?
O11 Mo5 O6 71.41(13) . . ?
O21 Mo5 O3 92.58(16) . . ?
O21 Mo5 O6 160.40(16) . . ?
O21 Mo5 O10 100.72(17) . . ?
O21 Mo5 O11 97.69(17) . . ?
O22 Mo5 O3 161.28(16) . . ?
O22 Mo5 O6 93.16(16) . . ?
O22 Mo5 O10 99.77(17) . . ?
O22 Mo5 O11 102.19(17) . . ?
O22 Mo5 O21 105.26(19) . . ?
O6 Mo6 O1 69.99(12) . . ?
O11 Mo6 O1 81.39(14) . . ?
O11 Mo6 O6 71.45(13) . . ?
O11 Mo6 O12 147.37(15) . . ?
O12 Mo6 O1 71.97(14) . . ?
O12 Mo6 O6 81.76(14) . . ?
O23 Mo6 O1 90.60(16) . . ?
O23 Mo6 O6 158.52(16) . . ?
O23 Mo6 O11 97.29(17) . . ?
O23 Mo6 O12 101.41(16) . . ?
O24 Mo6 O1 162.79(15) . . ?
O24 Mo6 O6 94.77(16) . . ?
O24 Mo6 O11 101.78(17) . . ?
O24 Mo6 O12 98.64(17) . . ?
O24 Mo6 O23 105.61(19) . . ?
O1 Cr O2 92.37(15) . . ?
O1 Cr O4 86.60(15) . . ?
O1 Cr O5 177.66(16) . . ?
O1 Cr O6 85.37(14) . . ?
O2 Cr O4 86.23(15) . . ?
O2 Cr O5 85.77(14) . . ?
O2 Cr O6 177.15(15) . . ?
O3 Cr O1 92.28(15) . . ?
O3 Cr O2 92.46(15) . . ?
O3 Cr O4 178.24(15) . . ?
O3 Cr O5 86.39(14) . . ?
O3 Cr O6 85.91(15) . . ?
O4 Cr O5 94.68(15) . . ?
O6 Cr O4 95.35(15) . . ?
O6 Cr O5 96.44(14) . . ?
Mo6 O1 Mo1 90.30(13) . . ?
Cr O1 Mo1 100.66(14) . . ?
Cr O1 Mo6 101.67(14) . . ?
C4 O1 Mo1 121.6(3) . . ?
C4 O1 Mo6 121.1(3) . . ?
C4 O1 Cr 116.5(3) . . ?
Mo3 O2 Mo2 91.01(12) . . ?
Cr O2 Mo2 101.01(15) . . ?
Cr O2 Mo3 101.41(14) . . ?
C2 O2 Mo2 121.8(3) . . ?
C2 O2 Mo3 120.1(3) . . ?
C2 O2 Cr 116.7(3) . . ?
Mo4 O3 Mo5 90.52(12) . . ?
Cr O3 Mo4 101.42(14) . . ?
Cr O3 Mo5 101.05(15) . . ?
C3 O3 Mo4 121.0(3) . . ?
C3 O3 Mo5 120.4(3) . . ?
C3 O3 Cr 117.4(3) . . ?
Mo2 O4 Mo1 92.53(13) . . ?
Cr O4 Mo1 102.24(15) . . ?
Cr O4 Mo2 102.35(16) . . ?
Mo3 O5 Mo4 93.00(13) . . ?
Cr O5 Mo3 102.34(14) . . ?
Cr O5 Mo4 101.52(14) . . ?
Mo5 O6 Mo6 92.65(12) . . ?
Cr O6 Mo5 103.03(15) . . ?
Cr O6 Mo6 102.95(14) . . ?
Mo2 O7 Mo1 120.36(19) . . ?
Mo3 O8 Mo2 121.72(19) . . ?
Mo3 O9 Mo4 121.54(19) . . ?
Mo4 O10 Mo5 121.72(18) . . ?
Mo6 O11 Mo5 118.78(18) . . ?
Mo1 O12 Mo6 120.91(19) . . ?
C2 C1 C3 111.5(4) . . ?
C2 C1 C4 111.3(4) . . ?
C2 C1 C5 105.0(4) . . ?
C3 C1 C5 109.5(4) . . ?
C4 C1 C3 111.3(4) . . ?
C4 C1 C5 108.0(4) . . ?
O2 C2 C1 114.3(4) . . ?
O3 C3 C1 113.8(4) . . ?
O1 C4 C1 114.5(4) . . ?
C6 C5 C1 116.5(5) . . ?
N1 C111 C112 115.2(4) . . ?
C113 C112 C111 110.5(5) . . ?
C114 C113 C112 112.4(5) . . ?
C122 C121 N1 116.6(4) . . ?
C121 C122 C123 109.5(5) . . ?
C124 C123 C122 111.9(6) . . ?
C132 C131 N1 115.3(5) . . ?
C133 C132 C131 110.0(5) . . ?
C132 C133 C134 113.4(6) . . ?
C142 C141 N1 116.1(5) . . ?
C141 C142 C143 107.3(6) . . ?
C144 C143 C142 113.8(9) . . ?
C212 C211 N2 117.0(5) . . ?
C211 C212 C213 109.6(5) . . ?
C214 C213 C212 114.3(5) . . ?
N2 C221 C222 116.4(5) . . ?
C221 C222 C223 110.8(5) . . ?
C224 C223 C222 115.2(7) . . ?
C232 C231 N2 116.4(5) . . ?
C231 C232 C233 110.0(5) . . ?
C232 C233 C234 113.1(5) . . ?
N2 C241 C242 117.0(5) . . ?
C241 C242 C243 109.3(5) . . ?
C244 C243 C242 112.6(6) . . ?
N3 C311 C312 116.5(4) . . ?
C311 C312 C313 110.0(5) . . ?
C314 C313 C312 113.0(5) . . ?
N3 C321 C322 116.4(5) . . ?
C321 C322 C323 111.0(5) . . ?
C324 C323 C322 114.0(5) . . ?
N3 C331 C332 116.2(4) . . ?
C333 C332 C331 110.2(5) . . ?
C334 C333 C332 113.8(6) . . ?
C342 C341 C340 27.7(6) . . ?
N3 C341 C340 115.8(6) . . ?
N3 C341 C342 114.9(6) . . ?
C341 C340 C343 107.9(7) . . ?
C341 C342 C343 108.1(9) . . ?
C340 C343 C342 27.5(6) . . ?
C344 C343 C340 91.6(11) . . ?
C344 C343 C342 119.1(12) . . ?
C345 C343 C340 120.6(8) . . ?
C345 C343 C342 93.4(9) . . ?
C345 C343 C344 146.1(12) . . ?
C412 C411 N4 115.2(5) . . ?
C411 C412 C413 111.6(6) . . ?
C412 C413 C414 112.4(7) . . ?
N4 C421 C422 114.9(5) . . ?
C423 C422 C421 109.7(5) . . ?
C422 C423 C424 111.6(6) . . ?
C432 C431 N4 115.2(5) . . ?
C433 C432 C431 110.4(6) . . ?
C434 C433 C432 114.0(7) . . ?
C442 C441 N4 114.2(5) . . ?
C441 C442 C443 110.5(5) . . ?
C444 C443 C442 113.9(5) . . ?
C111 N1 C121 111.0(4) . . ?
C111 N1 C131 106.7(4) . . ?
C111 N1 C141 111.9(5) . . ?
C121 N1 C131 110.2(5) . . ?
C121 N1 C141 105.7(4) . . ?
C141 N1 C131 111.4(4) . . ?
C221 N2 C211 112.0(5) . . ?
C221 N2 C231 111.3(4) . . ?
C221 N2 C241 105.3(4) . . ?
C231 N2 C211 105.9(4) . . ?
C241 N2 C211 111.1(4) . . ?
C241 N2 C231 111.3(4) . . ?
C321 N3 C311 111.6(4) . . ?
C321 N3 C331 111.1(4) . . ?
C321 N3 C341 106.4(4) . . ?
C331 N3 C311 105.4(4) . . ?
C331 N3 C341 111.0(4) . . ?
C341 N3 C311 111.5(4) . . ?
C421 N4 C411 111.1(5) . . ?
C421 N4 C441 106.8(4) . . ?
C431 N4 C411 106.8(5) . . ?
C431 N4 C421 109.8(5) . . ?
C431 N4 C441 111.6(5) . . ?
C441 N4 C411 110.8(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 C4 C1 124.9(4) . . . . ?
Mo2 O2 C2 C1 -122.8(4) . . . . ?
Mo3 O2 C2 C1 124.7(4) . . . . ?
Mo4 O3 C3 C1 -123.8(4) . . . . ?
Mo5 O3 C3 C1 124.8(4) . . . . ?
Mo6 O1 C4 C1 -122.9(4) . . . . ?
Cr O1 C4 C1 1.5(5) . . . . ?
Cr O2 C2 C1 1.5(6) . . . . ?
Cr O3 C3 C1 1.2(5) . . . . ?
O1 Mo1 O4 Mo2 101.36(14) . . . . ?
O1 Mo1 O4 Cr -1.86(13) . . . . ?
O1 Mo1 O7 Mo2 -94.5(2) . . . . ?
O1 Mo1 O12 Mo6 -20.73(18) . . . . ?
O1 Mo6 O6 Mo5 -103.06(14) . . . . ?
O1 Mo6 O6 Cr 0.96(13) . . . . ?
O1 Mo6 O11 Mo5 93.12(19) . . . . ?
O1 Mo6 O12 Mo1 20.88(18) . . . . ?
O1 Cr O2 Mo2 87.07(15) . . . . ?
O1 Cr O2 Mo3 -179.62(15) . . . . ?
O1 Cr O2 C2 -47.3(3) . . . . ?
O1 Cr O3 Mo4 179.95(15) . . . . ?
O1 Cr O3 Mo5 -87.25(15) . . . . ?
O1 Cr O3 C3 45.7(3) . . . . ?
O1 Cr O4 Mo1 2.12(15) . . . . ?
O1 Cr O4 Mo2 -93.26(15) . . . . ?
O1 Cr O5 Mo3 38(4) . . . . ?
O1 Cr O5 Mo4 -57(4) . . . . ?
O1 Cr O6 Mo5 94.76(15) . . . . ?
O1 Cr O6 Mo6 -1.09(15) . . . . ?
O2 Mo2 O4 Mo1 -102.54(13) . . . . ?
O2 Mo2 O4 Cr 0.58(13) . . . . ?
O2 Mo2 O7 Mo1 94.1(2) . . . . ?
O2 Mo2 O8 Mo3 20.51(18) . . . . ?
O2 Mo3 O5 Mo4 101.54(13) . . . . ?
O2 Mo3 O5 Cr -0.94(13) . . . . ?
O2 Mo3 O8 Mo2 -20.53(18) . . . . ?
O2 Mo3 O9 Mo4 -91.5(2) . . . . ?
O2 Cr O1 Mo1 -88.14(15) . . . . ?
O2 Cr O1 Mo6 179.32(15) . . . . ?
O2 Cr O1 C4 45.5(3) . . . . ?
O2 Cr O3 Mo4 87.48(15) . . . . ?
O2 Cr O3 Mo5 -179.72(14) . . . . ?
O2 Cr O3 C3 -46.7(3) . . . . ?
O2 Cr O4 Mo1 94.72(15) . . . . ?
O2 Cr O4 Mo2 -0.66(14) . . . . ?
O2 Cr O5 Mo3 1.06(15) . . . . ?
O2 Cr O5 Mo4 -94.63(15) . . . . ?
O2 Cr O6 Mo5 57(3) . . . . ?
O2 Cr O6 Mo6 -39(3) . . . . ?
O3 Mo4 O5 Mo3 -101.57(13) . . . . ?
O3 Mo4 O5 Cr 1.67(13) . . . . ?
O3 Mo4 O9 Mo3 91.6(2) . . . . ?
O3 Mo4 O10 Mo5 22.02(18) . . . . ?
O3 Mo5 O6 Mo6 102.08(13) . . . . ?
O3 Mo5 O6 Cr -1.87(13) . . . . ?
O3 Mo5 O10 Mo4 -21.86(18) . . . . ?
O3 Mo5 O11 Mo6 -93.4(2) . . . . ?
O3 Cr O1 Mo1 179.30(15) . . . . ?
O3 Cr O1 Mo6 86.77(15) . . . . ?
O3 Cr O1 C4 -47.0(3) . . . . ?
O3 Cr O2 Mo2 179.46(14) . . . . ?
O3 Cr O2 Mo3 -87.24(15) . . . . ?
O3 Cr O2 C2 45.1(3) . . . . ?
O3 Cr O4 Mo1 53(5) . . . . ?
O3 Cr O4 Mo2 -43(5) . . . . ?
O3 Cr O5 Mo3 93.80(15) . . . . ?
O3 Cr O5 Mo4 -1.89(15) . . . . ?
O3 Cr O6 Mo5 2.14(15) . . . . ?
O3 Cr O6 Mo6 -93.71(15) . . . . ?
O4 Mo1 O1 Mo6 103.80(13) . . . . ?
O4 Mo1 O1 Cr 1.86(13) . . . . ?
O4 Mo1 O1 C4 -128.7(4) . . . . ?
O4 Mo1 O7 Mo2 -21.82(18) . . . . ?
O4 Mo1 O12 Mo6 -92.3(2) . . . . ?
O4 Mo2 O2 Mo3 -102.42(13) . . . . ?
O4 Mo2 O2 Cr -0.58(13) . . . . ?
O4 Mo2 O2 C2 130.6(4) . . . . ?
O4 Mo2 O7 Mo1 21.77(18) . . . . ?
O4 Mo2 O8 Mo3 92.4(2) . . . . ?
O4 Cr O1 Mo1 -2.06(15) . . . . ?
O4 Cr O1 Mo6 -94.60(15) . . . . ?
O4 Cr O1 C4 131.6(3) . . . . ?
O4 Cr O2 Mo2 0.64(14) . . . . ?
O4 Cr O2 Mo3 93.95(15) . . . . ?
O4 Cr O2 C2 -133.7(3) . . . . ?
O4 Cr O3 Mo4 130(5) . . . . ?
O4 Cr O3 Mo5 -138(5) . . . . ?
O4 Cr O3 C3 -5(5) . . . . ?
O4 Cr O5 Mo3 -84.80(16) . . . . ?
O4 Cr O5 Mo4 179.51(14) . . . . ?
O4 Cr O6 Mo5 -179.10(14) . . . . ?
O4 Cr O6 Mo6 85.05(15) . . . . ?
O5 Mo3 O2 Mo2 102.39(13) . . . . ?
O5 Mo3 O2 Cr 0.95(13) . . . . ?
O5 Mo3 O2 C2 -129.3(3) . . . . ?
O5 Mo3 O8 Mo2 -92.4(2) . . . . ?
O5 Mo3 O9 Mo4 -19.38(18) . . . . ?
O5 Mo4 O3 Mo5 -103.08(13) . . . . ?
O5 Mo4 O3 Cr -1.69(13) . . . . ?
O5 Mo4 O3 C3 130.4(3) . . . . ?
O5 Mo4 O9 Mo3 19.35(18) . . . . ?
O5 Mo4 O10 Mo5 94.1(2) . . . . ?
O5 Cr O1 Mo1 -125(4) . . . . ?
O5 Cr O1 Mo6 142(4) . . . . ?
O5 Cr O1 C4 8(4) . . . . ?
O5 Cr O2 Mo2 -94.35(14) . . . . ?
O5 Cr O2 Mo3 -1.04(14) . . . . ?
O5 Cr O2 C2 131.3(3) . . . . ?
O5 Cr O3 Mo4 1.87(14) . . . . ?
O5 Cr O3 Mo5 94.67(15) . . . . ?
O5 Cr O3 C3 -132.4(3) . . . . ?
O5 Cr O4 Mo1 -179.84(15) . . . . ?
O5 Cr O4 Mo2 84.78(15) . . . . ?
O5 Cr O6 Mo5 -83.76(15) . . . . ?
O5 Cr O6 Mo6 -179.61(14) . . . . ?
O6 Mo5 O3 Mo4 103.62(13) . . . . ?
O6 Mo5 O3 Cr 1.88(13) . . . . ?
O6 Mo5 O3 C3 -129.3(3) . . . . ?
O6 Mo5 O10 Mo4 -93.2(2) . . . . ?
O6 Mo5 O11 Mo6 -21.49(17) . . . . ?
O6 Mo6 O1 Mo1 -101.92(13) . . . . ?
O6 Mo6 O1 Cr -0.97(13) . . . . ?
O6 Mo6 O1 C4 130.1(4) . . . . ?
O6 Mo6 O11 Mo5 21.44(17) . . . . ?
O6 Mo6 O12 Mo1 92.4(2) . . . . ?
O6 Cr O1 Mo1 93.60(15) . . . . ?
O6 Cr O1 Mo6 1.06(14) . . . . ?
O6 Cr O1 C4 -132.7(3) . . . . ?
O6 Cr O2 Mo2 125(3) . . . . ?
O6 Cr O2 Mo3 -142(3) . . . . ?
O6 Cr O2 C2 -10(3) . . . . ?
O6 Cr O3 Mo4 -94.86(15) . . . . ?
O6 Cr O3 Mo5 -2.06(14) . . . . ?
O6 Cr O3 C3 130.9(3) . . . . ?
O6 Cr O4 Mo1 -82.90(15) . . . . ?
O6 Cr O4 Mo2 -178.28(14) . . . . ?
O6 Cr O5 Mo3 179.26(14) . . . . ?
O6 Cr O5 Mo4 83.57(15) . . . . ?
O7 Mo1 O1 Mo6 176.53(14) . . . . ?
O7 Mo1 O1 Cr 74.60(16) . . . . ?
O7 Mo1 O1 C4 -55.9(3) . . . . ?
O7 Mo1 O4 Mo2 15.41(13) . . . . ?
O7 Mo1 O4 Cr -87.80(17) . . . . ?
O7 Mo1 O12 Mo6 -54.1(4) . . . . ?
O7 Mo2 O2 Mo3 -175.24(15) . . . . ?
O7 Mo2 O2 Cr -73.41(16) . . . . ?
O7 Mo2 O2 C2 57.8(3) . . . . ?
O7 Mo2 O4 Mo1 -15.57(13) . . . . ?
O7 Mo2 O4 Cr 87.55(17) . . . . ?
O7 Mo2 O8 Mo3 55.7(4) . . . . ?
O8 Mo2 O2 Mo3 -14.08(13) . . . . ?
O8 Mo2 O2 Cr 87.76(17) . . . . ?
O8 Mo2 O2 C2 -141.0(4) . . . . ?
O8 Mo2 O4 Mo1 -175.10(15) . . . . ?
O8 Mo2 O4 Cr -71.98(16) . . . . ?
O8 Mo2 O7 Mo1 60.6(4) . . . . ?
O8 Mo3 O2 Mo2 14.11(13) . . . . ?
O8 Mo3 O2 Cr -87.33(17) . . . . ?
O8 Mo3 O2 C2 142.4(4) . . . . ?
O8 Mo3 O5 Mo4 174.41(14) . . . . ?
O8 Mo3 O5 Cr 71.92(16) . . . . ?
O8 Mo3 O9 Mo4 -56.4(4) . . . . ?
O9 Mo3 O2 Mo2 174.88(15) . . . . ?
O9 Mo3 O2 Cr 73.43(16) . . . . ?
O9 Mo3 O2 C2 -56.8(3) . . . . ?
O9 Mo3 O5 Mo4 13.66(13) . . . . ?
O9 Mo3 O5 Cr -88.82(17) . . . . ?
O9 Mo3 O8 Mo2 -57.4(4) . . . . ?
O9 Mo4 O3 Mo5 -174.91(14) . . . . ?
O9 Mo4 O3 Cr -73.53(16) . . . . ?
O9 Mo4 O3 C3 58.6(3) . . . . ?
O9 Mo4 O5 Mo3 -13.55(13) . . . . ?
O9 Mo4 O5 Cr 89.69(17) . . . . ?
O9 Mo4 O10 Mo5 60.2(4) . . . . ?
O10 Mo4 O3 Mo5 -14.96(13) . . . . ?
O10 Mo4 O3 Cr 86.43(17) . . . . ?
O10 Mo4 O3 C3 -141.5(3) . . . . ?
O10 Mo4 O5 Mo3 -174.52(14) . . . . ?
O10 Mo4 O5 Cr -71.27(16) . . . . ?
O10 Mo4 O9 Mo3 55.4(4) . . . . ?
O10 Mo5 O3 Mo4 15.00(13) . . . . ?
O10 Mo5 O3 Cr -86.75(17) . . . . ?
O10 Mo5 O3 C3 142.1(4) . . . . ?
O10 Mo5 O6 Mo6 174.38(15) . . . . ?
O10 Mo5 O6 Cr 70.43(16) . . . . ?
O10 Mo5 O11 Mo6 -61.9(4) . . . . ?
O11 Mo5 O3 Mo4 177.18(15) . . . . ?
O11 Mo5 O3 Cr 75.43(16) . . . . ?
O11 Mo5 O3 C3 -55.8(3) . . . . ?
O11 Mo5 O6 Mo6 15.62(13) . . . . ?
O11 Mo5 O6 Cr -88.33(17) . . . . ?
O11 Mo5 O10 Mo4 -54.9(4) . . . . ?
O11 Mo6 O1 Mo1 -175.23(14) . . . . ?
O11 Mo6 O1 Cr -74.27(16) . . . . ?
O11 Mo6 O1 C4 56.8(3) . . . . ?
O11 Mo6 O6 Mo5 -15.68(13) . . . . ?
O11 Mo6 O6 Cr 88.33(17) . . . . ?
O11 Mo6 O12 Mo1 57.7(4) . . . . ?
O12 Mo1 O1 Mo6 14.44(12) . . . . ?
O12 Mo1 O1 Cr -87.50(16) . . . . ?
O12 Mo1 O1 C4 142.0(4) . . . . ?
O12 Mo1 O4 Mo2 174.28(15) . . . . ?
O12 Mo1 O4 Cr 71.07(17) . . . . ?
O12 Mo1 O7 Mo2 -62.4(4) . . . . ?
O12 Mo6 O1 Mo1 -14.32(12) . . . . ?
O12 Mo6 O1 Cr 86.64(17) . . . . ?
O12 Mo6 O1 C4 -142.3(4) . . . . ?
O12 Mo6 O6 Mo5 -176.79(15) . . . . ?
O12 Mo6 O6 Cr -72.77(16) . . . . ?
O12 Mo6 O11 Mo5 57.9(4) . . . . ?
O13 Mo1 O1 Mo6 -86.18(15) . . . . ?
O13 Mo1 O1 Cr 171.89(18) . . . . ?
O13 Mo1 O1 C4 41.3(4) . . . . ?
O13 Mo1 O4 Mo2 69.9(5) . . . . ?
O13 Mo1 O4 Cr -33.3(5) . . . . ?
O13 Mo1 O7 Mo2 174.0(2) . . . . ?
O13 Mo1 O12 Mo6 68.6(2) . . . . ?
O14 Mo1 O1 Mo6 80.9(5) . . . . ?
O14 Mo1 O1 Cr -21.0(6) . . . . ?
O14 Mo1 O1 C4 -151.6(5) . . . . ?
O14 Mo1 O4 Mo2 -85.66(16) . . . . ?
O14 Mo1 O4 Cr 171.13(18) . . . . ?
O14 Mo1 O7 Mo2 67.0(2) . . . . ?
O14 Mo1 O12 Mo6 176.2(2) . . . . ?
O15 Mo2 O2 Mo3 87.45(16) . . . . ?
O15 Mo2 O2 Cr -170.72(17) . . . . ?
O15 Mo2 O2 C2 -39.5(4) . . . . ?
O15 Mo2 O4 Mo1 -72.7(5) . . . . ?
O15 Mo2 O4 Cr 30.4(5) . . . . ?
O15 Mo2 O7 Mo1 -175.2(2) . . . . ?
O15 Mo2 O8 Mo3 -67.6(2) . . . . ?
O16 Mo2 O2 Mo3 -76.1(5) . . . . ?
O16 Mo2 O2 Cr 25.7(6) . . . . ?
O16 Mo2 O2 C2 156.9(5) . . . . ?
O16 Mo2 O4 Mo1 85.42(16) . . . . ?
O16 Mo2 O4 Cr -171.47(18) . . . . ?
O16 Mo2 O7 Mo1 -67.6(2) . . . . ?
O16 Mo2 O8 Mo3 -175.7(2) . . . . ?
O17 Mo3 O2 Mo2 -88.10(15) . . . . ?
O17 Mo3 O2 Cr 170.45(17) . . . . ?
O17 Mo3 O2 C2 40.2(3) . . . . ?
O17 Mo3 O5 Mo4 71.6(4) . . . . ?
O17 Mo3 O5 Cr -30.9(5) . . . . ?
O17 Mo3 O8 Mo2 66.3(2) . . . . ?
O17 Mo3 O9 Mo4 178.7(2) . . . . ?
O18 Mo3 O2 Mo2 69.2(5) . . . . ?
O18 Mo3 O2 Cr -32.2(6) . . . . ?
O18 Mo3 O2 C2 -162.5(5) . . . . ?
O18 Mo3 O5 Mo4 -87.74(16) . . . . ?
O18 Mo3 O5 Cr 169.78(17) . . . . ?
O18 Mo3 O8 Mo2 173.5(2) . . . . ?
O18 Mo3 O9 Mo4 71.7(2) . . . . ?
O19 Mo4 O3 Mo5 88.35(15) . . . . ?
O19 Mo4 O3 Cr -170.26(18) . . . . ?
O19 Mo4 O3 C3 -38.2(3) . . . . ?
O19 Mo4 O5 Mo3 -70.6(4) . . . . ?
O19 Mo4 O5 Cr 32.6(5) . . . . ?
O19 Mo4 O9 Mo3 -179.7(2) . . . . ?
O19 Mo4 O10 Mo5 -63.4(2) . . . . ?
O20 Mo4 O3 Mo5 -66.9(6) . . . . ?
O20 Mo4 O3 Cr 34.5(6) . . . . ?
O20 Mo4 O3 C3 166.6(5) . . . . ?
O20 Mo4 O5 Mo3 87.98(16) . . . . ?
O20 Mo4 O5 Cr -168.77(17) . . . . ?
O20 Mo4 O9 Mo3 -72.6(2) . . . . ?
O20 Mo4 O10 Mo5 -170.8(2) . . . . ?
O21 Mo5 O3 Mo4 -85.45(15) . . . . ?
O21 Mo5 O3 Cr 172.80(17) . . . . ?
O21 Mo5 O3 C3 41.6(4) . . . . ?
O21 Mo5 O6 Mo6 74.1(5) . . . . ?
O21 Mo5 O6 Cr -29.9(5) . . . . ?
O21 Mo5 O10 Mo4 67.1(2) . . . . ?
O21 Mo5 O11 Mo6 175.3(2) . . . . ?
O22 Mo5 O3 Mo4 77.1(5) . . . . ?
O22 Mo5 O3 Cr -24.7(5) . . . . ?
O22 Mo5 O3 C3 -155.9(5) . . . . ?
O22 Mo5 O6 Mo6 -86.18(16) . . . . ?
O22 Mo5 O6 Cr 169.87(17) . . . . ?
O22 Mo5 O10 Mo4 174.9(2) . . . . ?
O22 Mo5 O11 Mo6 67.8(2) . . . . ?
O23 Mo6 O1 Mo1 87.49(15) . . . . ?
O23 Mo6 O1 Cr -171.55(18) . . . . ?
O23 Mo6 O1 C4 -40.5(4) . . . . ?
O23 Mo6 O6 Mo5 -76.5(4) . . . . ?
O23 Mo6 O6 Cr 27.5(5) . . . . ?
O23 Mo6 O11 Mo5 -177.4(2) . . . . ?
O23 Mo6 O12 Mo1 -66.0(2) . . . . ?
O24 Mo6 O1 Mo1 -73.2(5) . . . . ?
O24 Mo6 O1 Cr 27.8(6) . . . . ?
O24 Mo6 O1 C4 158.8(5) . . . . ?
O24 Mo6 O6 Mo5 85.15(16) . . . . ?
O24 Mo6 O6 Cr -170.83(17) . . . . ?
O24 Mo6 O11 Mo5 -69.7(2) . . . . ?
O24 Mo6 O12 Mo1 -174.0(2) . . . . ?
C2 C1 C3 O3 61.8(6) . . . . ?
C2 C1 C4 O1 -63.5(6) . . . . ?
C2 C1 C5 C6 155.2(5) . . . . ?
C3 C1 C2 O2 -63.4(6) . . . . ?
C3 C1 C4 O1 61.5(6) . . . . ?
C3 C1 C5 C6 35.4(7) . . . . ?
C4 C1 C2 O2 61.5(6) . . . . ?
C4 C1 C3 O3 -63.1(5) . . . . ?
C4 C1 C5 C6 -85.9(6) . . . . ?
C5 C1 C2 O2 178.1(4) . . . . ?
C5 C1 C3 O3 177.6(4) . . . . ?
C5 C1 C4 O1 -178.3(4) . . . . ?
C111 C112 C113 C114 179.1(6) . . . . ?
C112 C111 N1 C121 -59.1(6) . . . . ?
C112 C111 N1 C131 -179.2(5) . . . . ?
C112 C111 N1 C141 58.7(7) . . . . ?
C121 C122 C123 C124 -177.0(6) . . . . ?
C122 C121 N1 C111 -54.8(7) . . . . ?
C122 C121 N1 C131 63.2(6) . . . . ?
C122 C121 N1 C141 -176.3(5) . . . . ?
C131 C132 C133 C134 -179.9(6) . . . . ?
C132 C131 N1 C111 -177.2(5) . . . . ?
C132 C131 N1 C121 62.2(6) . . . . ?
C132 C131 N1 C141 -54.8(7) . . . . ?
C141 C142 C143 C144 -170.9(8) . . . . ?
C142 C141 N1 C111 63.2(7) . . . . ?
C142 C141 N1 C121 -175.9(6) . . . . ?
C142 C141 N1 C131 -56.1(7) . . . . ?
C211 C212 C213 C214 173.9(6) . . . . ?
C212 C211 N2 C221 53.0(7) . . . . ?
C212 C211 N2 C231 174.5(5) . . . . ?
C212 C211 N2 C241 -64.5(7) . . . . ?
C221 C222 C223 C224 67.7(9) . . . . ?
C222 C221 N2 C211 58.1(7) . . . . ?
C222 C221 N2 C231 -60.3(7) . . . . ?
C222 C221 N2 C241 179.0(5) . . . . ?
C231 C232 C233 C234 174.5(5) . . . . ?
C232 C231 N2 C211 171.3(5) . . . . ?
C232 C231 N2 C221 -66.7(6) . . . . ?
C232 C231 N2 C241 50.4(7) . . . . ?
C241 C242 C243 C244 -169.4(5) . . . . ?
C242 C241 N2 C211 -59.6(7) . . . . ?
C242 C241 N2 C221 178.9(5) . . . . ?
C242 C241 N2 C231 58.1(7) . . . . ?
C311 C312 C313 C314 170.3(5) . . . . ?
C312 C311 N3 C321 51.7(6) . . . . ?
C312 C311 N3 C331 172.3(5) . . . . ?
C312 C311 N3 C341 -67.1(6) . . . . ?
C321 C322 C323 C324 65.2(7) . . . . ?
C322 C321 N3 C311 58.8(6) . . . . ?
C322 C321 N3 C331 -58.4(6) . . . . ?
C322 C321 N3 C341 -179.4(5) . . . . ?
C331 C332 C333 C334 74.2(7) . . . . ?
C332 C331 N3 C311 -177.5(5) . . . . ?
C332 C331 N3 C321 -56.6(6) . . . . ?
C332 C331 N3 C341 61.6(6) . . . . ?
C341 C340 C343 C342 -69.4(15) . . . . ?
C341 C340 C343 C344 108.9(12) . . . . ?
C341 C340 C343 C345 -59.7(11) . . . . ?
C341 C342 C343 C340 71.0(15) . . . . ?
C341 C342 C343 C344 69.1(16) . . . . ?
C341 C342 C343 C345 -100.7(11) . . . . ?
C340 C341 C342 C343 -70.0(14) . . . . ?
C340 C341 N3 C311 -75.5(8) . . . . ?
C340 C341 N3 C321 162.6(7) . . . . ?
C340 C341 N3 C331 41.7(8) . . . . ?
C342 C341 C340 C343 70.6(14) . . . . ?
C342 C341 N3 C311 -44.8(10) . . . . ?
C342 C341 N3 C321 -166.7(9) . . . . ?
C342 C341 N3 C331 72.4(10) . . . . ?
C411 C412 C413 C414 -69.5(8) . . . . ?
C412 C411 N4 C421 -61.3(6) . . . . ?
C412 C411 N4 C431 179.0(5) . . . . ?
C412 C411 N4 C441 57.2(6) . . . . ?
C421 C422 C423 C424 176.1(7) . . . . ?
C422 C421 N4 C411 -63.3(7) . . . . ?
C422 C421 N4 C431 54.5(7) . . . . ?
C422 C421 N4 C441 175.7(6) . . . . ?
C431 C432 C433 C434 172.9(9) . . . . ?
C432 C431 N4 C411 -179.2(5) . . . . ?
C432 C431 N4 C421 60.3(7) . . . . ?
C432 C431 N4 C441 -58.0(7) . . . . ?
C441 C442 C443 C444 70.4(7) . . . . ?
C442 C441 N4 C411 57.8(7) . . . . ?
C442 C441 N4 C421 178.9(5) . . . . ?
C442 C441 N4 C431 -61.0(7) . . . . ?
N1 C111 C112 C113 162.0(5) . . . . ?
N1 C121 C122 C123 -175.9(5) . . . . ?
N1 C131 C132 C133 -175.9(5) . . . . ?
N1 C141 C142 C143 171.6(6) . . . . ?
N2 C211 C212 C213 173.7(5) . . . . ?
N2 C221 C222 C223 177.8(5) . . . . ?
N2 C231 C232 C233 -174.9(5) . . . . ?
N2 C241 C242 C243 -156.0(5) . . . . ?
N3 C311 C312 C313 160.0(5) . . . . ?
N3 C321 C322 C323 -170.7(5) . . . . ?
N3 C331 C332 C333 -164.9(5) . . . . ?
N3 C341 C340 C343 165.4(6) . . . . ?
N3 C341 C342 C343 -168.5(8) . . . . ?
N4 C411 C412 C413 163.4(5) . . . . ?
N4 C421 C422 C423 166.8(6) . . . . ?
N4 C431 C432 C433 -176.8(6) . . . . ?
N4 C441 C442 C443 174.2(5) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 977523'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound3c
_audit_creation_date             2014-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C6 H14 Cr Mo6 O24, Br, 4(C16 H36 N)'
_chemical_formula_sum            'C70 H158 Br Cr Mo6 N4 O24'
_chemical_formula_weight         2147.55
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        P21
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   16.1185(3)
_cell_length_b                   15.6094(3)
_cell_length_c                   18.3046(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3530(18)
_cell_angle_gamma                90.00
_cell_volume                     4597.55(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16530
_cell_measurement_temperature    104(2)
_cell_measurement_theta_max      72.64
_cell_measurement_theta_min      3.72
_exptl_absorpt_coefficient_mu    8.476
_exptl_absorpt_correction_T_max  0.184
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224.0
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36622
_diffrn_reflns_theta_full        72.64
_diffrn_reflns_theta_max         72.64
_diffrn_reflns_theta_min         3.72
_diffrn_ambient_temperature      104(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                15955
_reflns_number_total             16530
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         16530
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1093P)²+28.4262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1028
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25A-C26B
 1.53 with sigma of 0.02
 C33B-C32B
 1.53 with sigma of 0.02
 C12B-C10 = C22-C21 = C21-C20 = C9A-C8 = C9B-C8
 1.53 with sigma of 0.01
 C9A-C10A = C9B-C10B
 1.53 with sigma of 0.01
 C25A-C24 = C32B-C31B = C34B-C33B = C29-C30 = C29-C28B = C28B-C27 = C37A-C36A =
  C38A-C37A
 1.53 with sigma of 0.01
 C71-C70
 1.53 with sigma of 0.01
 C42-C41 = C41-C40
 1.53 with sigma of 0.01
 C31B-C33B
 2.5 with sigma of 0.01
 C36A-C35 = C33B-C32B
 1.53 with sigma of 0.01
 H10F-H22C
 2 with sigma of 0.02
 C30-H30A
 0.98 with sigma of 0.02
 C30-H30B
 0.98 with sigma of 0.02
 C30-H30C
 0.98 with sigma of 0.02
3. Rigid bond restraints
 C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25A, C26B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31B, C32B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C33B, C34B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C34B) \\sim Ueq, Uanis(C32B) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C9A) \\sim Ueq: with sigma of 0.00001 and sigma for terminal atoms of
0.00002
Uanis(C8) \\sim Ueq, Uanis(C26B) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C10A) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C28B) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(O11) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C31B) \\sim Ueq, Uanis(O4)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C9B)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C32B) = Uanis(C33B)
5. Others
 Fixed Sof: H8BC(0.5) H8BD(0.5) H8AA(0.5) H8AB(0.5) C9B(0.5) H9BA(0.5)
 H9BB(0.5) C10B(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5)
 C10A(0.5) H10D(0.5) H10E(0.5) H10F(0.5)
6.a Ternary CH refined with riding coordinates:
 O4(H4), O6(H6), O5(H5)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B), C52(H52A,H52B), C2(H2A,H2B), C43(H43A,H43B), C1(H1A,
 H1B), C53(H53A,H53B), C45(H45A,H45B), C60(H60A,H60B), C39(H39A,H39B), C40(H40A,
 H40B), C44(H44A,H44B), C64(H64A,H64B), C48(H48A,H48B), C65(H65A,H65B),
 C56(H56A,H56B), C68(H68A,H68B), C61(H61A,H61B), C66(H66A,H66B), C57(H57A,H57B),
  C50(H50A,H50B), C49(H49A,H49B), C54(H54A,H54B), C69(H69A,H69B), C62(H62A,
 H62B), C58(H58A,H58B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C70(H70A,H70B), C7(H7A,H7B), C41(H41A,H41B), C19(H19A,H19B), C21(H21A,H21B),
 C20(H20A,H20B), C11(H11A,H11B), C8(H8BC,H8BD), C8(H8AA,H8AB), C24(H24A,H24B),
 C23(H23A,H23B), C27(H27A,H27B), C12B(H12A,H12B), C28B(H28A,H28B), C9B(H9BA,
 H9BB), C35(H35A,H35B), C32B(H32A,H32B), C31B(H31A,H31B), C33B(H33A,H33B),
 C9A(H9AA,H9AB), C36A(H36A,H36B), C37A(H37A,H37B), C29(H29A,H29B), C10(H10G,
 H10H), C25A(H25A,H25B)
6.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C67(H67A,H67B,H67C), C55(H55A,H55B,H55C), C51(H51A,H51B,
 H51C), C63(H63A,H63B,H63C), C59(H59A,H59B,H59C), C42(H42A,H42B,H42C), C71(H71A,
 H71B,H71C), C18(H18A,H18B,H18C), C47(H47A,H47B,H47C), C13B(H13A,H13B,H13C),
 C10B(H10A,H10B,H10C), C22(H22A,H22B,H22C), C26B(H26A,H26B,H26C), C34B(H34A,
 H34B,H34C), C10A(H10D,H10E,H10F), C38A(H38A,H38B,H38C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo1 Mo -0.31306(9) -0.92002(9) -0.09241(7) 0.0126(3) Uani 1 d . . . .
Mo6 Mo -0.39487(10) -0.99952(10) -0.25069(7) 0.0170(4) Uani 1 d . . . .
Mo3 Mo -0.09650(10) -0.70038(12) -0.25493(9) 0.0249(4) Uani 1 d . . . .
Mo4 Mo -0.17996(10) -0.78096(11) -0.41374(8) 0.0208(4) Uani 1 d . . . .
Mo5 Mo -0.32823(10) -0.93078(11) -0.41278(7) 0.0185(4) Uani 1 d . . . .
Mo2 Mo -0.15938(9) -0.76975(10) -0.09489(7) 0.0142(3) Uani 1 d . . . .
Cr1 Cr -0.24647(19) -0.8493(2) -0.25484(16) 0.0095(5) Uani 1 d . . . .
Br Br -0.08024(18) -1.0263(2) -0.25714(13) 0.0421(7) Uani 1 d . . . .
C5 C -0.4396(13) -0.6381(14) -0.2635(10) 0.023(4) Uani 1 d . . . .
H5A H -0.4139 -0.5876 -0.2385 0.028 Uiso 1 calc . . R .
H5B H -0.4503 -0.6226 -0.3157 0.028 Uiso 1 calc . . R .
O4 O -0.2070(9) -0.8997(10) -0.3445(7) 0.018(3) Uani 1 d . . . U
H4 H -0.1634 -0.9452 -0.3395 0.022 Uiso 1 calc . . R .
O12 O -0.4047(8) -0.9306(10) -0.1628(7) 0.017(3) Uani 1 d . . . .
O6 O -0.2650(8) -0.9592(9) -0.2051(7) 0.014(3) Uani 1 d . . . .
H6 H -0.2197 -1.0029 -0.2052 0.017 Uiso 1 calc . . R .
O3 O -0.3590(7) -0.8624(10) -0.2995(6) 0.014(3) Uani 1 d . . . .
O2 O -0.2346(9) -0.7377(9) -0.3015(7) 0.016(3) Uani 1 d . . . .
O7 O -0.1999(8) -0.8833(9) -0.0774(6) 0.012(3) Uani 1 d . . . .
O1 O -0.2921(7) -0.7939(9) -0.1684(6) 0.013(3) Uani 1 d . . . .
O13 O -0.3058(9) -1.0214(10) -0.0552(7) 0.021(3) Uani 1 d . . . .
O14 O -0.3601(8) -0.8590(11) -0.0290(7) 0.020(3) Uani 1 d . . . .
O11 O -0.3385(9) -1.0164(10) -0.3396(6) 0.019(3) Uani 1 d . . . U
O10 O -0.2947(9) -0.8148(11) -0.4338(7) 0.022(3) Uani 1 d . . . .
O5 O -0.1346(8) -0.8296(10) -0.2072(7) 0.018(3) Uani 1 d . . . .
H5 H -0.0936 -0.8776 -0.2078 0.022 Uiso 1 calc . . R .
O8 O -0.1548(8) -0.6809(9) -0.1666(7) 0.016(3) Uani 1 d . . . .
O21 O -0.2778(11) -0.9893(13) -0.4760(8) 0.033(4) Uani 1 d . . . .
O15 O -0.0586(9) -0.7779(11) -0.0619(8) 0.027(3) Uani 1 d . . . .
O16 O -0.2074(9) -0.7114(10) -0.0304(7) 0.022(3) Uani 1 d . . . .
O20 O -0.1914(11) -0.6789(12) -0.4466(8) 0.033(4) Uani 1 d . . . .
O24 O -0.4958(9) -0.9877(12) -0.2854(8) 0.028(4) Uani 1 d . . . .
O23 O -0.3895(11) -1.1013(10) -0.2148(8) 0.028(3) Uani 1 d . . . .
O18 O -0.1079(14) -0.6000(13) -0.2919(11) 0.044(5) Uani 1 d . . . .
O22 O -0.4294(10) -0.9224(13) -0.4475(8) 0.033(4) Uani 1 d . . . .
O9 O -0.0885(9) -0.7672(12) -0.3416(7) 0.026(3) Uani 1 d . . . .
O17 O 0.0035(10) -0.7034(16) -0.2212(10) 0.044(5) Uani 1 d . . . .
C4 C -0.3759(12) -0.7121(13) -0.2591(10) 0.018(4) Uani 1 d . . . .
O19 O -0.1299(11) -0.8357(13) -0.4793(9) 0.035(4) Uani 1 d . . . .
C3 C -0.4134(12) -0.7915(13) -0.2972(10) 0.019(4) Uani 1 d . . . .
H3A H -0.4632 -0.8090 -0.2716 0.022 Uiso 1 calc . . R .
H3B H -0.4321 -0.7759 -0.3479 0.022 Uiso 1 calc . . R .
N3 N -0.0163(10) -1.0338(13) 0.0067(9) 0.023(4) Uani 1 d . . . .
C52 C 0.0001(13) -0.9705(15) -0.0534(12) 0.026(4) Uani 1 d . . . .
H52A H 0.0097 -0.9135 -0.0307 0.031 Uiso 1 calc . . R .
H52B H -0.0508 -0.9662 -0.0862 0.031 Uiso 1 calc . . R .
C2 C -0.3008(13) -0.6787(13) -0.2995(10) 0.022(4) Uani 1 d . . . .
H2A H -0.3198 -0.6637 -0.3503 0.026 Uiso 1 calc . . R .
H2B H -0.2800 -0.6256 -0.2752 0.026 Uiso 1 calc . . R .
C43 C -0.0905(12) -1.0000(15) 0.0454(11) 0.023(4) Uani 1 d . . . .
H43A H -0.1371 -0.9912 0.0085 0.027 Uiso 1 calc . . R .
H43B H -0.0757 -0.9434 0.0668 0.027 Uiso 1 calc . . R .
C1 C -0.3505(10) -0.7295(12) -0.1776(9) 0.013(3) Uani 1 d . . . U
H1A H -0.3278 -0.6763 -0.1549 0.015 Uiso 1 calc . . R .
H1B H -0.4006 -0.7456 -0.1519 0.015 Uiso 1 calc . . R .
C53 C 0.0737(14) -0.9905(17) -0.1005(13) 0.034(5) Uani 1 d . . . .
H53A H 0.1231 -1.0055 -0.0684 0.041 Uiso 1 calc . . R .
H53B H 0.0598 -1.0403 -0.1325 0.041 Uiso 1 calc . . R .
C45 C -0.1961(16) -1.017(2) 0.1392(14) 0.047(7) Uani 1 d . . . .
H45A H -0.2409 -1.0091 0.1004 0.056 Uiso 1 calc . . R .
H45B H -0.1807 -0.9598 0.1591 0.056 Uiso 1 calc . . R .
N4 N -0.4240(11) -0.6109(13) 0.0696(8) 0.024(4) Uani 1 d . . . .
C60 C -0.4218(14) -0.5648(17) -0.0041(12) 0.032(5) Uani 1 d . . . .
H60A H -0.3742 -0.5246 -0.0018 0.038 Uiso 1 calc . . R .
H60B H -0.4119 -0.6077 -0.0424 0.038 Uiso 1 calc . . R .
C39 C -0.0366(13) -1.1219(15) -0.0255(12) 0.025(4) Uani 1 d . . . .
H39A H 0.0096 -1.1399 -0.0553 0.031 Uiso 1 calc . . R .
H39B H -0.0396 -1.1634 0.0152 0.031 Uiso 1 calc . . R .
C40 C -0.1165(14) -1.1269(14) -0.0723(12) 0.030(5) Uani 1 d . . D .
H40A H -0.1166 -1.0823 -0.1108 0.036 Uiso 1 calc . . R .
H40B H -0.1641 -1.1159 -0.0418 0.036 Uiso 1 calc . . R .
C44 C -0.1205(15) -1.0575(17) 0.1058(13) 0.034(5) Uani 1 d . . . .
H44A H -0.1357 -1.1145 0.0854 0.040 Uiso 1 calc . . R .
H44B H -0.0753 -1.0654 0.1443 0.040 Uiso 1 calc . . R .
C64 C -0.3484(14) -0.6714(16) 0.0731(11) 0.027(5) Uani 1 d . . . .
H64A H -0.2983 -0.6378 0.0631 0.033 Uiso 1 calc . . R .
H64B H -0.3565 -0.7146 0.0337 0.033 Uiso 1 calc . . R .
C48 C 0.0590(12) -1.0435(16) 0.0614(12) 0.028(5) Uani 1 d . . . .
H48A H 0.0437 -1.0826 0.1010 0.033 Uiso 1 calc . . R .
H48B H 0.1046 -1.0710 0.0360 0.033 Uiso 1 calc . . R .
C65 C -0.3326(15) -0.7186(18) 0.1468(12) 0.034(5) Uani 1 d . . . .
H65A H -0.3221 -0.6765 0.1867 0.041 Uiso 1 calc . . R .
H65B H -0.3820 -0.7530 0.1577 0.041 Uiso 1 calc . . R .
C6 C -0.5225(14) -0.6548(18) -0.2312(13) 0.035(5) Uani 1 d . . . .
H6A H -0.5529 -0.6986 -0.2602 0.053 Uiso 1 calc . . GR .
H6B H -0.5550 -0.6017 -0.2317 0.053 Uiso 1 calc . . GR .
H6C H -0.5131 -0.6749 -0.1806 0.053 Uiso 1 calc . . GR .
C56 C -0.5056(14) -0.6603(16) 0.0759(12) 0.030(5) Uani 1 d . . . .
H56A H -0.5059 -0.6862 0.1253 0.036 Uiso 1 calc . . R .
H56B H -0.5526 -0.6196 0.0707 0.036 Uiso 1 calc . . R .
C68 C -0.4167(14) -0.5456(15) 0.1320(11) 0.028(5) Uani 1 d . . . .
H68A H -0.4276 -0.5752 0.1783 0.034 Uiso 1 calc . . R .
H68B H -0.4604 -0.5016 0.1233 0.034 Uiso 1 calc . . R .
C61 C -0.4999(14) -0.5154(17) -0.0266(12) 0.031(5) Uani 1 d . . . .
H61A H -0.5104 -0.4713 0.0106 0.038 Uiso 1 calc . . R .
H61B H -0.5481 -0.5548 -0.0303 0.038 Uiso 1 calc . . R .
C66 C -0.2578(16) -0.7767(18) 0.1417(12) 0.037(6) Uani 1 d . . . .
H66A H -0.2590 -0.8198 0.1812 0.044 Uiso 1 calc . . R .
H66B H -0.2635 -0.8078 0.0945 0.044 Uiso 1 calc . . R .
C57 C -0.5183(16) -0.7306(18) 0.0188(14) 0.037(6) Uani 1 d . . . .
H57A H -0.5088 -0.7071 -0.0302 0.045 Uiso 1 calc . . R .
H57B H -0.4774 -0.7770 0.0292 0.045 Uiso 1 calc . . R .
C67 C -0.1745(17) -0.733(2) 0.1470(13) 0.044(7) Uani 1 d . . . .
H67A H -0.1716 -0.6916 0.1072 0.066 Uiso 1 calc . . GR .
H67B H -0.1307 -0.7764 0.1430 0.066 Uiso 1 calc . . GR .
H67C H -0.1669 -0.7039 0.1942 0.066 Uiso 1 calc . . GR .
C55 C 0.1383(16) -0.842(2) -0.1053(14) 0.043(6) Uani 1 d . . . .
H55A H 0.1435 -0.7923 -0.1376 0.064 Uiso 1 calc . . GR .
H55B H 0.1938 -0.8613 -0.0879 0.064 Uiso 1 calc . . GR .
H55C H 0.1067 -0.8254 -0.0634 0.064 Uiso 1 calc . . GR .
C51 C 0.2439(14) -0.9997(19) 0.0995(17) 0.042(6) Uani 1 d . . . .
H51A H 0.2566 -0.9520 0.0672 0.064 Uiso 1 calc . . GR .
H51B H 0.2296 -1.0506 0.0700 0.064 Uiso 1 calc . . GR .
H51C H 0.2926 -1.0121 0.1324 0.064 Uiso 1 calc . . GR .
C50 C 0.1709(14) -0.9756(15) 0.1445(13) 0.029(5) Uani 1 d . . . .
H50A H 0.1847 -0.9229 0.1728 0.035 Uiso 1 calc . . R .
H50B H 0.1610 -1.0221 0.1798 0.035 Uiso 1 calc . . R .
C49 C 0.0915(15) -0.9605(15) 0.0957(14) 0.032(5) Uani 1 d . . . .
H49A H 0.0483 -0.9351 0.1254 0.039 Uiso 1 calc . . R .
H49B H 0.1034 -0.9193 0.0566 0.039 Uiso 1 calc . . R .
C54 C 0.0933(14) -0.9139(19) -0.1472(12) 0.038(6) Uani 1 d . . . .
H54A H 0.1280 -0.9331 -0.1869 0.045 Uiso 1 calc . . R .
H54B H 0.0407 -0.8912 -0.1702 0.045 Uiso 1 calc . . R .
C69 C -0.3313(16) -0.500(2) 0.1418(17) 0.048(7) Uani 1 d . . . .
H69A H -0.2866 -0.5431 0.1481 0.058 Uiso 1 calc . . R .
H69B H -0.3215 -0.4659 0.0974 0.058 Uiso 1 calc . . R .
C62 C -0.4893(14) -0.4728(16) -0.1005(12) 0.031(5) Uani 1 d . . . .
H62A H -0.4482 -0.4258 -0.0943 0.037 Uiso 1 calc . . R .
H62B H -0.4672 -0.5153 -0.1346 0.037 Uiso 1 calc . . R .
C58 C -0.6055(18) -0.767(2) 0.0188(17) 0.048(7) Uani 1 d . . . .
H58A H -0.6057 -0.8245 -0.0041 0.058 Uiso 1 calc . . R .
H58B H -0.6203 -0.7745 0.0702 0.058 Uiso 1 calc . . R .
N1 N -0.5431(14) -1.1861(14) -0.4242(10) 0.035(5) Uani 1 d . . . .
C15 C -0.4843(16) -1.1990(16) -0.3564(12) 0.033(5) Uani 1 d . . . .
H15A H -0.4369 -1.1590 -0.3592 0.039 Uiso 1 calc . . R .
H15B H -0.5142 -1.1834 -0.3125 0.039 Uiso 1 calc . . R .
C63 C -0.5695(16) -0.438(2) -0.1330(13) 0.041(6) Uani 1 d . . . .
H63A H -0.5607 -0.4132 -0.1812 0.061 Uiso 1 calc . . GR .
H63B H -0.5896 -0.3929 -0.1009 0.061 Uiso 1 calc . . GR .
H63C H -0.6107 -0.4837 -0.1380 0.061 Uiso 1 calc . . GR .
C16 C -0.450(2) -1.2899(18) -0.3459(14) 0.048(7) Uani 1 d . . . .
H16A H -0.4069 -1.3007 -0.3813 0.058 Uiso 1 calc . . R .
H16B H -0.4951 -1.3321 -0.3550 0.058 Uiso 1 calc . . R .
C17 C -0.412(2) -1.300(2) -0.2673(15) 0.048(7) Uani 1 d . . . .
H17A H -0.3686 -1.2559 -0.2574 0.057 Uiso 1 calc . . R .
H17B H -0.4554 -1.2921 -0.2320 0.057 Uiso 1 calc . . R .
C70 C -0.3293(18) -0.4419(19) 0.2073(16) 0.049(7) Uani 1 d . . D .
H70A H -0.2708 -0.4267 0.2208 0.058 Uiso 1 calc . . R .
H70B H -0.3510 -0.4737 0.2489 0.058 Uiso 1 calc . . R .
C7 C -0.5718(17) -1.092(2) -0.4228(15) 0.041(6) Uani 1 d B . . .
H7A H -0.6000 -1.0825 -0.3769 0.050 Uiso 1 calc . . R .
H7B H -0.5221 -1.0551 -0.4217 0.050 Uiso 1 calc . . R .
C41 C -0.126(2) -1.2150(17) -0.1075(18) 0.056(8) Uani 1 d . . D .
H41A H -0.1255 -1.2596 -0.0691 0.067 Uiso 1 calc . . R .
H41B H -0.0782 -1.2259 -0.1383 0.067 Uiso 1 calc . . R .
C59 C -0.672(2) -0.712(2) -0.021(2) 0.064(10) Uani 1 d . . . .
H59A H -0.6565 -0.7011 -0.0712 0.096 Uiso 1 calc . . GR .
H59B H -0.6777 -0.6578 0.0047 0.096 Uiso 1 calc . . GR .
H59C H -0.7255 -0.7428 -0.0228 0.096 Uiso 1 calc . . GR .
C42 C -0.208(3) -1.219(2) -0.155(2) 0.086(14) Uani 1 d . . D .
H42A H -0.2029 -1.1832 -0.1985 0.129 Uiso 1 calc . . GR .
H42B H -0.2530 -1.1974 -0.1266 0.129 Uiso 1 calc . . GR .
H42C H -0.2190 -1.2781 -0.1696 0.129 Uiso 1 calc . . GR .
C71 C -0.379(2) -0.360(2) 0.196(2) 0.063(9) Uani 1 d . . D .
H71A H -0.4360 -0.3746 0.1797 0.095 Uiso 1 calc . . GR .
H71B H -0.3536 -0.3251 0.1591 0.095 Uiso 1 calc . . GR .
H71C H -0.3785 -0.3289 0.2424 0.095 Uiso 1 calc . . GR .
C19 C -0.4993(17) -1.2042(19) -0.4927(12) 0.038(6) Uani 1 d . . . .
H19A H -0.5402 -1.1991 -0.5350 0.046 Uiso 1 calc . . R .
H19B H -0.4797 -1.2643 -0.4908 0.046 Uiso 1 calc . . R .
C21 C -0.3852(19) -1.172(2) -0.5763(13) 0.052(7) Uani 1 d . . D U
H21A H -0.3322 -1.1406 -0.5790 0.063 Uiso 1 calc . . R .
H21B H -0.4221 -1.1544 -0.6187 0.063 Uiso 1 calc . . R .
C20 C -0.4252(17) -1.146(2) -0.5065(13) 0.046(7) Uani 1 d . . D .
H20A H -0.4441 -1.0861 -0.5105 0.055 Uiso 1 calc . . R .
H20B H -0.3837 -1.1505 -0.4646 0.055 Uiso 1 calc . . R .
C11 C -0.617(2) -1.249(3) -0.4245(16) 0.060(9) Uani 1 d . . . U
H11A H -0.6567 -1.2353 -0.4660 0.072 Uiso 1 calc . . R .
H11B H -0.5960 -1.3081 -0.4323 0.072 Uiso 1 calc . . R .
C8 C -0.6303(18) -1.066(2) -0.4873(15) 0.065(10) Uani 1 d . . D U
H8BC H -0.5985 -1.0584 -0.5315 0.078 Uiso 0.50 calc A 2 R .
H8BD H -0.6723 -1.1113 -0.4975 0.078 Uiso 0.50 calc A 2 R .
H8AA H -0.6850 -1.0943 -0.4845 0.078 Uiso 0.50 calc A 1 R .
H8AB H -0.6067 -1.0817 -0.5342 0.078 Uiso 0.50 calc A 1 R .
C18 C -0.374(3) -1.388(2) -0.2575(19) 0.064(10) Uani 1 d . . . .
H18A H -0.3452 -1.4039 -0.3015 0.095 Uiso 1 calc . . GR .
H18B H -0.4176 -1.4303 -0.2497 0.095 Uiso 1 calc . . GR .
H18C H -0.3337 -1.3882 -0.2151 0.095 Uiso 1 calc . . GR .
N2 N -0.057(2) -1.103(3) -0.514(2) 0.084(12) Uani 1 d . . . .
C47 C -0.228(2) -1.072(3) 0.2000(17) 0.059(9) Uani 1 d . . . .
H47A H -0.2539 -1.1241 0.1789 0.088 Uiso 1 calc . . GR .
H47B H -0.2699 -1.0397 0.2257 0.088 Uiso 1 calc . . GR .
H47C H -0.1821 -1.0876 0.2346 0.088 Uiso 1 calc . . GR .
C24 C -0.118(3) -1.207(4) -0.421(3) 0.092(12) Uani 1 d . . D U
H24A H -0.0675 -1.2132 -0.3869 0.110 Uiso 1 calc . . R .
H24B H -0.1180 -1.2542 -0.4568 0.110 Uiso 1 calc . . R .
C23 C -0.118(2) -1.122(3) -0.458(2) 0.078(11) Uani 1 d . . . U
H23A H -0.1744 -1.1137 -0.4818 0.093 Uiso 1 calc . . R .
H23B H -0.1108 -1.0776 -0.4195 0.093 Uiso 1 calc . . R .
C27 C -0.054(3) -1.175(3) -0.570(2) 0.082(12) Uani 1 d . . D U
H27A H -0.0154 -1.1581 -0.6077 0.099 Uiso 1 calc . . R .
H27B H -0.0305 -1.2264 -0.5451 0.099 Uiso 1 calc . . R .
C12B C -0.662(3) -1.247(5) -0.3547(18) 0.13(3) Uani 1 d . . D .
H12A H -0.6733 -1.1869 -0.3419 0.159 Uiso 1 calc . . R .
H12B H -0.6253 -1.2720 -0.3146 0.159 Uiso 1 calc . . R .
C28B C -0.137(3) -1.200(4) -0.610(3) 0.114(18) Uani 1 d . . D U
H28A H -0.1584 -1.1488 -0.6355 0.137 Uiso 1 calc . . R .
H28B H -0.1755 -1.2136 -0.5712 0.137 Uiso 1 calc . . R .
C9B C -0.674(5) -0.982(4) -0.470(4) 0.08(3) Uani 0.50 d B 2 D U
H9BA H -0.6321 -0.9366 -0.4587 0.093 Uiso 0.50 calc B 2 R .
H9BB H -0.7077 -0.9897 -0.4270 0.093 Uiso 0.50 calc B 2 R .
C35 C -0.073(3) -1.020(3) -0.548(3) 0.098(15) Uani 1 d . . D U
H35A H -0.0598 -0.9753 -0.5114 0.117 Uiso 1 calc . . R .
H35B H -0.1336 -1.0165 -0.5617 0.117 Uiso 1 calc . . R .
C13B C -0.701(4) -1.390(5) -0.355(3) 0.119(19) Uani 1 d . . . U
H13A H -0.6675 -1.4003 -0.3969 0.179 Uiso 1 calc . . GR .
H13B H -0.7443 -1.4338 -0.3532 0.179 Uiso 1 calc . . GR .
H13C H -0.6650 -1.3927 -0.3097 0.179 Uiso 1 calc . . GR .
C10B C -0.729(4) -0.959(7) -0.539(3) 0.10(3) Uani 0.50 d B 2 D .
H10A H -0.7717 -1.0034 -0.5474 0.145 Uiso 0.50 calc B 2 GR .
H10B H -0.6950 -0.9554 -0.5811 0.145 Uiso 0.50 calc B 2 GR .
H10C H -0.7562 -0.9037 -0.5312 0.145 Uiso 0.50 calc B 2 GR .
C22 C -0.368(5) -1.268(3) -0.583(5) 0.16(3) Uani 1 d . . D U
H22A H -0.3076 -1.2783 -0.5773 0.241 Uiso 1 calc . . GR .
H22B H -0.3893 -1.2891 -0.6305 0.241 Uiso 1 calc . . GR .
H22C H -0.3950 -1.2991 -0.5439 0.241 Uiso 1 calc . . DGR .
C32B C 0.071(6) -1.057(4) -0.418(5) 0.21(2) Uani 1 d . . D U
H32A H 0.0282 -1.0295 -0.3897 0.251 Uiso 1 calc . . R .
H32B H 0.1106 -1.0128 -0.4328 0.251 Uiso 1 calc . . R .
C31B C 0.030(4) -1.100(5) -0.487(3) 0.14(2) Uani 1 d . . D U
H31A H 0.0603 -1.0773 -0.5278 0.166 Uiso 1 calc . . R .
H31B H 0.0466 -1.1613 -0.4821 0.166 Uiso 1 calc . . R .
C26B C -0.187(5) -1.287(5) -0.328(4) 0.16(3) Uani 1 d . . D U
H26A H -0.2033 -1.3385 -0.3561 0.234 Uiso 1 calc . . GR .
H26B H -0.2236 -1.2800 -0.2876 0.234 Uiso 1 calc . . GR .
H26C H -0.1295 -1.2918 -0.3093 0.234 Uiso 1 calc . . GR .
C34B C 0.166(5) -1.073(6) -0.317(5) 0.19(3) Uani 1 d . . D U
H34A H 0.1626 -1.0983 -0.2678 0.287 Uiso 1 calc . . GR .
H34B H 0.1418 -1.0152 -0.3168 0.287 Uiso 1 calc . . GR .
H34C H 0.2238 -1.0699 -0.3292 0.287 Uiso 1 calc . . GR .
C33B C 0.117(6) -1.128(6) -0.372(4) 0.21(2) Uani 1 d . . D U
H33A H 0.0776 -1.1668 -0.3489 0.251 Uiso 1 calc . . R .
H33B H 0.1541 -1.1625 -0.4022 0.251 Uiso 1 calc . . R .
C9A C -0.639(5) -0.968(3) -0.481(4) 0.06(2) Uani 0.50 d B 1 D U
H9AA H -0.6619 -0.9534 -0.4337 0.078 Uiso 0.50 calc B 1 R .
H9AB H -0.5841 -0.9408 -0.4833 0.078 Uiso 0.50 calc B 1 R .
C10A C -0.698(6) -0.934(7) -0.544(6) 0.11(3) Uani 0.50 d B 1 D U
H10D H -0.6759 -0.9497 -0.5910 0.159 Uiso 0.50 calc B 1 GR .
H10E H -0.7018 -0.8716 -0.5404 0.159 Uiso 0.50 calc B 1 GR .
H10F H -0.7532 -0.9593 -0.5405 0.159 Uiso 0.50 calc B 1 DGR .
C36A C -0.026(5) -1.000(5) -0.617(4) 0.17(3) Uani 1 d . . D U
H36A H 0.0342 -1.0037 -0.6047 0.209 Uiso 1 calc . . R .
H36B H -0.0411 -1.0423 -0.6554 0.209 Uiso 1 calc . . R .
C37A C -0.048(6) -0.910(4) -0.645(5) 0.21(5) Uani 1 d . . D .
H37A H -0.1088 -0.9022 -0.6433 0.250 Uiso 1 calc . . R .
H37B H -0.0209 -0.8681 -0.6106 0.250 Uiso 1 calc . . R .
C38A C -0.023(5) -0.891(7) -0.722(4) 0.20(5) Uani 1 d . . D .
H38A H -0.0614 -0.8494 -0.7448 0.298 Uiso 1 calc . . GR .
H38B H -0.0236 -0.9438 -0.7504 0.298 Uiso 1 calc . . GR .
H38C H 0.0337 -0.8669 -0.7192 0.298 Uiso 1 calc . . GR .
C29 C -0.142(4) -1.275(4) -0.665(3) 0.117(18) Uani 1 d . . D U
H29A H -0.2010 -1.2921 -0.6752 0.140 Uiso 1 calc . . R .
H29B H -0.1190 -1.2576 -0.7116 0.140 Uiso 1 calc . . R .
C10 C -0.743(3) -1.297(4) -0.362(4) 0.120(19) Uani 1 d . . D U
H10G H -0.7734 -1.2882 -0.4098 0.144 Uiso 1 calc . . R .
H10H H -0.7796 -1.2847 -0.3216 0.144 Uiso 1 calc . . R .
C25A C -0.196(3) -1.210(4) -0.378(3) 0.113(18) Uani 1 d . . D U
H25A H -0.2013 -1.1567 -0.3488 0.136 Uiso 1 calc . . R .
H25B H -0.2461 -1.2153 -0.4118 0.136 Uiso 1 calc . . R .
C30 C -0.092(7) -1.349(6) -0.630(6) 0.25(6) Uiso 1 d . . D .
H30A H -0.0482 -1.3655 -0.6619 0.378 Uiso 1 calc . . DGR .
H30B H -0.1291 -1.3980 -0.6235 0.378 Uiso 1 calc . . DGR .
H30C H -0.0676 -1.3309 -0.5823 0.378 Uiso 1 calc . . DGR .


_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 O12 1.909(13) . ?
Mo1 O6 2.326(13) . ?
Mo1 O7 1.917(13) . ?
Mo1 O1 2.446(14) . ?
Mo1 O13 1.724(14) . ?
Mo1 O14 1.712(14) . ?
Mo6 O12 1.950(13) . ?
Mo6 O6 2.296(13) . ?
Mo6 O3 2.403(15) . ?
Mo6 O11 1.928(13) . ?
Mo6 O24 1.722(15) . ?
Mo6 O23 1.720(15) . ?
Mo3 O2 2.409(14) . ?
Mo3 O5 2.296(16) . ?
Mo3 O8 1.940(13) . ?
Mo3 O18 1.71(2) . ?
Mo3 O9 1.909(15) . ?
Mo3 O17 1.692(17) . ?
Mo4 O4 2.301(15) . ?
Mo4 O2 2.380(13) . ?
Mo4 O10 1.937(15) . ?
Mo4 O20 1.709(18) . ?
Mo4 O9 1.933(14) . ?
Mo4 O19 1.714(17) . ?
Mo5 O4 2.309(14) . ?
Mo5 O3 2.410(12) . ?
Mo5 O11 1.906(14) . ?
Mo5 O10 1.935(16) . ?
Mo5 O21 1.716(15) . ?
Mo5 O22 1.720(16) . ?
Mo2 O7 1.921(14) . ?
Mo2 O1 2.488(12) . ?
Mo2 O5 2.313(13) . ?
Mo2 O8 1.915(13) . ?
Mo2 O15 1.705(14) . ?
Mo2 O16 1.711(14) . ?
Cr1 O4 1.961(13) . ?
Cr1 O6 1.974(14) . ?
Cr1 O3 1.956(12) . ?
Cr1 O2 1.953(14) . ?
Cr1 O1 1.981(12) . ?
Cr1 O5 1.981(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.55(3) . ?
C5 C6 1.52(3) . ?
O4 H4 1.0000 . ?
O6 H6 1.0000 . ?
O3 C3 1.41(2) . ?
O2 C2 1.41(2) . ?
O1 C1 1.38(2) . ?
O5 H5 1.0000 . ?
C4 C3 1.53(3) . ?
C4 C2 1.55(3) . ?
C4 C1 1.55(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N3 C52 1.51(3) . ?
N3 C43 1.52(3) . ?
N3 C39 1.52(3) . ?
N3 C48 1.54(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.54(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.53(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.51(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.53(4) . ?
C45 C47 1.52(4) . ?
N4 C60 1.53(3) . ?
N4 C64 1.54(3) . ?
N4 C56 1.54(3) . ?
N4 C68 1.53(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.51(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.51(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.52(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.55(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.52(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.51(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.52(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.55(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.53(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.50(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.52(4) . ?
C67 H67A 0.9801 . ?
C67 H67B 0.9801 . ?
C67 H67C 0.9801 . ?
C55 H55A 0.9801 . ?
C55 H55B 0.9801 . ?
C55 H55C 0.9801 . ?
C55 C54 1.52(4) . ?
C51 H51A 0.9802 . ?
C51 H51B 0.9802 . ?
C51 H51C 0.9802 . ?
C51 C50 1.52(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.54(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.50(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.50(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.53(4) . ?
N1 C15 1.53(3) . ?
N1 C7 1.53(4) . ?
N1 C19 1.50(3) . ?
N1 C11 1.54(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.53(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.54(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.52(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.51(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.53(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.54(2) . ?
C59 H59A 0.9802 . ?
C59 H59B 0.9802 . ?
C59 H59C 0.9802 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.53(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.52(2) . ?
C21 C22 1.53(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12B 1.50(5) . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 C9B 1.52(3) . ?
C8 C9A 1.54(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N2 C23 1.50(5) . ?
N2 C27 1.52(5) . ?
N2 C35 1.45(7) . ?
N2 C31B 1.46(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.50(7) . ?
C24 C25A 1.53(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28B 1.52(3) . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C12B C10 1.52(3) . ?
C28B H28A 0.9900 . ?
C28B H28B 0.9900 . ?
C28B C29 1.54(3) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.55(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36A 1.53(3) . ?
C13B H13A 0.9833 . ?
C13B H13B 0.9834 . ?
C13B H13C 0.9835 . ?
C13B C10 1.60(9) . ?
C10B H10A 0.9968 . ?
C10B H10B 0.9915 . ?
C10B H10C 1.0210 . ?
C22 H22A 1.0463 . ?
C22 H22B 1.0415 . ?
C22 H22C 1.0459 . ?
C32B H32A 0.9900 . ?
C32B H32B 0.9900 . ?
C32B C31B 1.53(3) . ?
C32B C33B 1.56(3) . ?
C31B H31A 0.9900 . ?
C31B H31B 0.9900 . ?
C26B H26A 0.9804 . ?
C26B H26B 0.9804 . ?
C26B H26C 0.9805 . ?
C26B C25A 1.51(5) . ?
C34B H34A 0.9803 . ?
C34B H34B 0.9803 . ?
C34B H34C 0.9803 . ?
C34B C33B 1.52(3) . ?
C33B H33A 0.9900 . ?
C33B H33B 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.54(3) . ?
C10A H10D 1.0758 . ?
C10A H10E 1.2216 . ?
C10A H10F 1.1838 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37A 1.52(3) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.52(3) . ?
C38A H38A 0.9890 . ?
C38A H38B 0.9887 . ?
C38A H38C 0.9894 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.53(3) . ?
C10 H10G 0.9900 . ?
C10 H10H 0.9900 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C30 H30A 1.0111 . ?
C30 H30B 1.0039 . ?
C30 H30C 1.0153 . ?

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
O12 Mo1 O6 70.3(5) . . ?
O12 Mo1 O7 144.5(5) . . ?
O12 Mo1 O1 79.2(5) . . ?
O6 Mo1 O1 69.1(4) . . ?
O7 Mo1 O6 80.9(5) . . ?
O7 Mo1 O1 71.2(5) . . ?
O13 Mo1 O12 102.7(7) . . ?
O13 Mo1 O6 95.2(6) . . ?
O13 Mo1 O7 100.1(6) . . ?
O13 Mo1 O1 162.8(6) . . ?
O14 Mo1 O12 98.6(6) . . ?
O14 Mo1 O6 158.5(6) . . ?
O14 Mo1 O7 101.1(6) . . ?
O14 Mo1 O1 91.1(6) . . ?
O14 Mo1 O13 105.4(7) . . ?
O12 Mo6 O6 70.4(5) . . ?
O12 Mo6 O3 81.3(5) . . ?
O6 Mo6 O3 69.9(4) . . ?
O11 Mo6 O12 146.8(6) . . ?
O11 Mo6 O6 83.1(5) . . ?
O11 Mo6 O3 70.9(6) . . ?
O24 Mo6 O12 97.2(6) . . ?
O24 Mo6 O6 157.9(7) . . ?
O24 Mo6 O3 90.6(7) . . ?
O24 Mo6 O11 100.7(6) . . ?
O23 Mo6 O12 101.5(7) . . ?
O23 Mo6 O6 95.2(7) . . ?
O23 Mo6 O3 163.2(7) . . ?
O23 Mo6 O11 100.4(7) . . ?
O23 Mo6 O24 105.4(9) . . ?
O5 Mo3 O2 70.1(5) . . ?
O8 Mo3 O2 81.4(5) . . ?
O8 Mo3 O5 70.6(5) . . ?
O18 Mo3 O2 90.3(8) . . ?
O18 Mo3 O5 158.3(8) . . ?
O18 Mo3 O8 98.0(8) . . ?
O18 Mo3 O9 100.5(8) . . ?
O9 Mo3 O2 71.3(5) . . ?
O9 Mo3 O5 82.5(6) . . ?
O9 Mo3 O8 146.9(6) . . ?
O17 Mo3 O2 164.4(9) . . ?
O17 Mo3 O5 96.1(9) . . ?
O17 Mo3 O8 101.4(7) . . ?
O17 Mo3 O18 104.3(11) . . ?
O17 Mo3 O9 100.3(8) . . ?
O4 Mo4 O2 70.2(5) . . ?
O10 Mo4 O4 71.1(6) . . ?
O10 Mo4 O2 81.0(6) . . ?
O20 Mo4 O4 157.6(7) . . ?
O20 Mo4 O2 90.1(7) . . ?
O20 Mo4 O10 96.0(8) . . ?
O20 Mo4 O9 101.5(8) . . ?
O20 Mo4 O19 105.3(8) . . ?
O9 Mo4 O4 82.8(6) . . ?
O9 Mo4 O2 71.6(5) . . ?
O9 Mo4 O10 147.3(6) . . ?
O19 Mo4 O4 95.5(7) . . ?
O19 Mo4 O2 163.6(7) . . ?
O19 Mo4 O10 102.4(8) . . ?
O19 Mo4 O9 99.4(8) . . ?
O4 Mo5 O3 69.6(4) . . ?
O11 Mo5 O4 82.7(6) . . ?
O11 Mo5 O3 71.1(5) . . ?
O11 Mo5 O10 146.4(6) . . ?
O10 Mo5 O4 70.9(6) . . ?
O10 Mo5 O3 80.3(6) . . ?
O21 Mo5 O4 93.3(7) . . ?
O21 Mo5 O3 161.0(7) . . ?
O21 Mo5 O11 99.4(8) . . ?
O21 Mo5 O10 102.4(8) . . ?
O21 Mo5 O22 105.6(8) . . ?
O22 Mo5 O4 159.7(7) . . ?
O22 Mo5 O3 92.6(7) . . ?
O22 Mo5 O11 101.1(7) . . ?
O22 Mo5 O10 97.2(8) . . ?
O7 Mo2 O1 70.2(5) . . ?
O7 Mo2 O5 81.6(5) . . ?
O5 Mo2 O1 69.3(4) . . ?
O8 Mo2 O7 144.0(5) . . ?
O8 Mo2 O1 78.8(5) . . ?
O8 Mo2 O5 70.6(6) . . ?
O15 Mo2 O7 101.4(7) . . ?
O15 Mo2 O1 162.1(6) . . ?
O15 Mo2 O5 94.2(6) . . ?
O15 Mo2 O8 102.8(7) . . ?
O15 Mo2 O16 104.8(7) . . ?
O16 Mo2 O7 101.8(7) . . ?
O16 Mo2 O1 92.5(6) . . ?
O16 Mo2 O5 159.4(6) . . ?
O16 Mo2 O8 97.2(7) . . ?
O4 Cr1 O6 95.9(6) . . ?
O4 Cr1 O1 176.1(6) . . ?
O4 Cr1 O5 95.7(6) . . ?
O6 Cr1 O1 86.4(6) . . ?
O6 Cr1 O5 95.2(6) . . ?
O3 Cr1 O4 86.9(6) . . ?
O3 Cr1 O6 86.5(6) . . ?
O3 Cr1 O2 91.3(6) . . ?
O3 Cr1 O1 90.1(5) . . ?
O3 Cr1 O5 176.7(7) . . ?
O2 Cr1 O4 87.0(6) . . ?
O2 Cr1 O6 176.3(7) . . ?
O2 Cr1 O1 90.6(6) . . ?
O2 Cr1 O5 86.8(6) . . ?
O1 Cr1 O5 87.2(5) . . ?
H5A C5 H5B 107.3 . . ?
C4 C5 H5A 108.2 . . ?
C4 C5 H5B 108.1 . . ?
C6 C5 H5A 108.2 . . ?
C6 C5 H5B 108.0 . . ?
C6 C5 C4 116.7(19) . . ?
Mo4 O4 Mo5 93.0(5) . . ?
Mo4 O4 H4 118.0 . . ?
Mo5 O4 H4 118.0 . . ?
Cr1 O4 Mo4 102.6(7) . . ?
Cr1 O4 Mo5 103.4(6) . . ?
Cr1 O4 H4 118.0 . . ?
Mo1 O12 Mo6 120.5(7) . . ?
Mo1 O6 H6 117.5 . . ?
Mo6 O6 Mo1 92.9(5) . . ?
Mo6 O6 H6 117.5 . . ?
Cr1 O6 Mo1 104.4(6) . . ?
Cr1 O6 Mo6 103.3(6) . . ?
Cr1 O6 H6 117.6 . . ?
Mo6 O3 Mo5 89.5(5) . . ?
Cr1 O3 Mo6 100.1(6) . . ?
Cr1 O3 Mo5 100.0(5) . . ?
C3 O3 Mo6 121.5(11) . . ?
C3 O3 Mo5 122.1(10) . . ?
C3 O3 Cr1 117.8(12) . . ?
Mo4 O2 Mo3 89.6(4) . . ?
Cr1 O2 Mo3 100.0(6) . . ?
Cr1 O2 Mo4 100.1(6) . . ?
C2 O2 Mo3 121.1(12) . . ?
C2 O2 Mo4 121.7(10) . . ?
C2 O2 Cr1 118.5(12) . . ?
Mo1 O7 Mo2 125.6(7) . . ?
Mo1 O1 Mo2 87.6(4) . . ?
Cr1 O1 Mo1 100.0(6) . . ?
Cr1 O1 Mo2 98.7(5) . . ?
C1 O1 Mo1 122.6(10) . . ?
C1 O1 Mo2 120.9(10) . . ?
C1 O1 Cr1 120.2(10) . . ?
Mo5 O11 Mo6 124.2(8) . . ?
Mo5 O10 Mo4 119.5(8) . . ?
Mo3 O5 Mo2 92.7(5) . . ?
Mo3 O5 H5 117.6 . . ?
Mo2 O5 H5 117.6 . . ?
Cr1 O5 Mo3 103.0(6) . . ?
Cr1 O5 Mo2 104.7(6) . . ?
Cr1 O5 H5 117.5 . . ?
Mo2 O8 Mo3 119.8(8) . . ?
Mo3 O9 Mo4 122.9(8) . . ?
C5 C4 C1 108.6(15) . . ?
C3 C4 C5 109.7(16) . . ?
C3 C4 C2 110.8(15) . . ?
C3 C4 C1 111.8(16) . . ?
C2 C4 C5 105.0(16) . . ?
C2 C4 C1 110.5(15) . . ?
O3 C3 C4 114.7(15) . . ?
O3 C3 H3A 108.6 . . ?
O3 C3 H3B 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C52 N3 C43 106.7(16) . . ?
C52 N3 C39 110.5(16) . . ?
C52 N3 C48 111.9(16) . . ?
C43 N3 C39 109.7(16) . . ?
C43 N3 C48 110.2(15) . . ?
C39 N3 C48 107.9(16) . . ?
N3 C52 H52A 108.1 . . ?
N3 C52 H52B 108.2 . . ?
N3 C52 C53 116.6(18) . . ?
H52A C52 H52B 107.3 . . ?
C53 C52 H52A 108.1 . . ?
C53 C52 H52B 108.2 . . ?
O2 C2 C4 113.9(16) . . ?
O2 C2 H2A 108.8 . . ?
O2 C2 H2B 108.8 . . ?
C4 C2 H2A 108.8 . . ?
C4 C2 H2B 108.7 . . ?
H2A C2 H2B 107.7 . . ?
N3 C43 H43A 108.5 . . ?
N3 C43 H43B 108.5 . . ?
N3 C43 C44 115.2(18) . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 H43A 108.4 . . ?
C44 C43 H43B 108.5 . . ?
O1 C1 C4 112.6(14) . . ?
O1 C1 H1A 109.0 . . ?
O1 C1 H1B 109.1 . . ?
C4 C1 H1A 109.0 . . ?
C4 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C52 C53 H53A 109.6 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 C52 110(2) . . ?
C54 C53 H53A 109.6 . . ?
C54 C53 H53B 109.5 . . ?
H45A C45 H45B 107.9 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.2 . . ?
C44 C45 C47 112(3) . . ?
C47 C45 H45A 109.5 . . ?
C47 C45 H45B 108.9 . . ?
C60 N4 C64 105.5(15) . . ?
C60 N4 C56 111.5(16) . . ?
C60 N4 C68 109.9(18) . . ?
C56 N4 C64 111.5(18) . . ?
C68 N4 C64 110.6(15) . . ?
C68 N4 C56 107.9(16) . . ?
N4 C60 H60A 108.6 . . ?
N4 C60 H60B 108.6 . . ?
H60A C60 H60B 107.6 . . ?
C61 C60 N4 114.7(17) . . ?
C61 C60 H60A 108.6 . . ?
C61 C60 H60B 108.5 . . ?
N3 C39 H39A 108.5 . . ?
N3 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 N3 115.0(16) . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.5 . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 109.7 . . ?
C39 C40 C41 110.2(19) . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.7 . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.6 . . ?
C45 C44 C43 110(2) . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
N4 C64 H64A 108.6 . . ?
N4 C64 H64B 108.6 . . ?
N4 C64 C65 114.7(16) . . ?
H64A C64 H64B 107.5 . . ?
C65 C64 H64A 108.5 . . ?
C65 C64 H64B 108.7 . . ?
N3 C48 H48A 108.5 . . ?
N3 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
C49 C48 N3 115.2(18) . . ?
C49 C48 H48A 108.5 . . ?
C49 C48 H48B 108.4 . . ?
C64 C65 H65A 110.0 . . ?
C64 C65 H65B 109.8 . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 C64 108.8(18) . . ?
C66 C65 H65A 109.9 . . ?
C66 C65 H65B 109.9 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.4 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C56 H56A 108.9 . . ?
N4 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C57 C56 N4 113.1(18) . . ?
C57 C56 H56A 109.0 . . ?
C57 C56 H56B 108.9 . . ?
N4 C68 H68A 108.6 . . ?
N4 C68 H68B 108.5 . . ?
N4 C68 C69 114.9(18) . . ?
H68A C68 H68B 107.5 . . ?
C69 C68 H68A 108.7 . . ?
C69 C68 H68B 108.4 . . ?
C60 C61 H61A 109.8 . . ?
C60 C61 H61B 109.9 . . ?
C60 C61 C62 109.2(17) . . ?
H61A C61 H61B 108.3 . . ?
C62 C61 H61A 109.7 . . ?
C62 C61 H61B 109.9 . . ?
C65 C66 H66A 108.2 . . ?
C65 C66 H66B 108.3 . . ?
H66A C66 H66B 107.4 . . ?
C67 C66 C65 116(3) . . ?
C67 C66 H66A 108.2 . . ?
C67 C66 H66B 108.4 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C58 C57 C56 111(2) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.4 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.4 . . ?
C66 C67 H67C 109.6 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.4 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.4 . . ?
C50 C51 H51C 109.5 . . ?
C51 C50 H50A 109.3 . . ?
C51 C50 H50B 109.4 . . ?
C51 C50 C49 112(2) . . ?
H50A C50 H50B 108.0 . . ?
C49 C50 H50A 109.1 . . ?
C49 C50 H50B 109.5 . . ?
C48 C49 C50 111.4(18) . . ?
C48 C49 H49A 109.3 . . ?
C48 C49 H49B 109.3 . . ?
C50 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 107.9 . . ?
C53 C54 H54A 108.8 . . ?
C53 C54 H54B 108.7 . . ?
C55 C54 C53 114(2) . . ?
C55 C54 H54A 108.7 . . ?
C55 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.7 . . ?
H69A C69 H69B 108.1 . . ?
C70 C69 C68 110(2) . . ?
C70 C69 H69A 109.8 . . ?
C70 C69 H69B 109.5 . . ?
C61 C62 H62A 109.3 . . ?
C61 C62 H62B 109.1 . . ?
H62A C62 H62B 108.0 . . ?
C63 C62 C61 111.9(19) . . ?
C63 C62 H62A 109.3 . . ?
C63 C62 H62B 109.3 . . ?
C57 C58 H58A 108.5 . . ?
C57 C58 H58B 108.7 . . ?
H58A C58 H58B 107.5 . . ?
C59 C58 C57 115(3) . . ?
C59 C58 H58A 108.5 . . ?
C59 C58 H58B 108.7 . . ?
C15 N1 C7 106.6(17) . . ?
C15 N1 C11 111(2) . . ?
C7 N1 C11 112(3) . . ?
C19 N1 C15 111(2) . . ?
C19 N1 C7 110(2) . . ?
C19 N1 C11 106(2) . . ?
N1 C15 H15A 108.5 . . ?
N1 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 N1 115.3(19) . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.3 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.4 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.8 . . ?
C15 C16 C17 110(2) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 C16 110(3) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.8 . . ?
C69 C70 H70A 108.4 . . ?
C69 C70 H70B 108.7 . . ?
C69 C70 C71 114(3) . . ?
H70A C70 H70B 107.6 . . ?
C71 C70 H70A 108.7 . . ?
C71 C70 H70B 108.8 . . ?
N1 C7 H7A 108.4 . . ?
N1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 N1 115(2) . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.9 . . ?
C40 C41 H41A 109.8 . . ?
C40 C41 H41B 109.9 . . ?
C40 C41 C42 109(2) . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.7 . . ?
C58 C59 H59A 109.7 . . ?
C58 C59 H59B 109.4 . . ?
C58 C59 H59C 109.4 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.4 . . ?
H59B C59 H59C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.3 . . ?
C41 C42 H42C 109.7 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.6 . . ?
C70 C71 H71C 109.4 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N1 C19 H19A 108.3 . . ?
N1 C19 H19B 108.3 . . ?
N1 C19 C20 115.9(19) . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.0 . . ?
H21A C21 H21B 107.6 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 109.0 . . ?
C20 C21 C22 114(4) . . ?
C22 C21 H21A 108.2 . . ?
C22 C21 H21B 108.9 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.7 . . ?
C21 C20 C19 111(2) . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.0 . . ?
N1 C11 H11A 109.2 . . ?
N1 C11 H11B 108.8 . . ?
H11A C11 H11B 107.9 . . ?
C12B C11 N1 113(2) . . ?
C12B C11 H11A 109.7 . . ?
C12B C11 H11B 108.2 . . ?
C7 C8 H8BC 108.8 . . ?
C7 C8 H8BD 109.4 . . ?
C7 C8 H8AA 110.7 . . ?
C7 C8 H8AB 110.1 . . ?
C7 C8 C9A 106(3) . . ?
H8BC C8 H8BD 107.8 . . ?
H8BC C8 H8AA 127.1 . . ?
H8BC C8 H8AB 22.6 . . ?
H8BD C8 H8AA 24.9 . . ?
H8BD C8 H8AB 86.7 . . ?
H8AA C8 H8AB 108.6 . . ?
C9B C8 C7 110(3) . . ?
C9B C8 H8BC 109.9 . . ?
C9B C8 H8BD 111.0 . . ?
C9B C8 H8AA 88.0 . . ?
C9B C8 H8AB 126.8 . . ?
C9B C8 C9A 24(4) . . ?
C9A C8 H8BC 89.8 . . ?
C9A C8 H8BD 132.3 . . ?
C9A C8 H8AA 111.3 . . ?
C9A C8 H8AB 110.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.3 . . ?
C17 C18 H18C 109.6 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 N2 C27 111(4) . . ?
C35 N2 C23 111(3) . . ?
C35 N2 C27 112(4) . . ?
C31B N2 C23 115(4) . . ?
C31B N2 C27 101(4) . . ?
C31B N2 C35 106(5) . . ?
C45 C47 H47A 109.1 . . ?
C45 C47 H47B 109.7 . . ?
C45 C47 H47C 109.7 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H24A C24 H24B 108.8 . . ?
C23 C24 H24A 110.3 . . ?
C23 C24 H24B 110.9 . . ?
C23 C24 C25A 106(4) . . ?
C25A C24 H24A 110.5 . . ?
C25A C24 H24B 110.4 . . ?
N2 C23 C24 120(3) . . ?
N2 C23 H23A 107.1 . . ?
N2 C23 H23B 107.4 . . ?
C24 C23 H23A 107.0 . . ?
C24 C23 H23B 107.6 . . ?
H23A C23 H23B 107.0 . . ?
N2 C27 H27A 108.5 . . ?
N2 C27 H27B 107.5 . . ?
H27A C27 H27B 107.3 . . ?
C28B C27 N2 117(3) . . ?
C28B C27 H27A 108.5 . . ?
C28B C27 H27B 107.8 . . ?
C11 C12B H12A 108.5 . . ?
C11 C12B H12B 110.1 . . ?
C11 C12B C10 112(3) . . ?
H12A C12B H12B 108.0 . . ?
C10 C12B H12A 109.1 . . ?
C10 C12B H12B 109.5 . . ?
C27 C28B H28A 106.6 . . ?
C27 C28B H28B 107.3 . . ?
C27 C28B C29 122(5) . . ?
H28A C28B H28B 106.7 . . ?
C29 C28B H28A 106.8 . . ?
C29 C28B H28B 107.0 . . ?
C8 C9B H9BA 113.0 . . ?
C8 C9B H9BB 112.1 . . ?
C8 C9B C10B 106(5) . . ?
H9BA C9B H9BB 109.2 . . ?
C10B C9B H9BA 104.9 . . ?
C10B C9B H9BB 111.2 . . ?
N2 C35 H35A 108.3 . . ?
N2 C35 H35B 107.6 . . ?
N2 C35 C36A 117(4) . . ?
H35A C35 H35B 107.3 . . ?
C36A C35 H35A 109.5 . . ?
C36A C35 H35B 107.1 . . ?
H13A C13B H13B 109.1 . . ?
H13A C13B H13C 109.2 . . ?
H13B C13B H13C 109.1 . . ?
C10 C13B H13A 109.8 . . ?
C10 C13B H13B 109.6 . . ?
C10 C13B H13C 110.0 . . ?
C9B C10B H10A 109.1 . . ?
C9B C10B H10B 105.9 . . ?
C9B C10B H10C 119.2 . . ?
H10A C10B H10B 107.6 . . ?
H10A C10B H10C 105.2 . . ?
H10B C10B H10C 109.4 . . ?
C21 C22 H22A 116.1 . . ?
C21 C22 H22B 115.2 . . ?
C21 C22 H22C 116.1 . . ?
H22A C22 H22B 102.7 . . ?
H22A C22 H22C 102.3 . . ?
H22B C22 H22C 102.4 . . ?
H32A C32B H32B 108.5 . . ?
C31B C32B H32A 111.0 . . ?
C31B C32B H32B 109.6 . . ?
C31B C32B C33B 107(2) . . ?
C33B C32B H32A 112.8 . . ?
C33B C32B H32B 107.6 . . ?
N2 C31B C32B 131(7) . . ?
N2 C31B H31A 104.4 . . ?
N2 C31B H31B 104.5 . . ?
C32B C31B H31A 104.8 . . ?
C32B C31B H31B 104.5 . . ?
H31A C31B H31B 105.5 . . ?
H26A C26B H26B 109.4 . . ?
H26A C26B H26C 109.4 . . ?
H26B C26B H26C 109.5 . . ?
C25A C26B H26A 108.7 . . ?
C25A C26B H26B 109.2 . . ?
C25A C26B H26C 110.6 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.4 . . ?
H34B C34B H34C 109.4 . . ?
C33B C34B H34A 110.3 . . ?
C33B C34B H34B 111.6 . . ?
C33B C34B H34C 106.5 . . ?
C32B C33B H33A 108.8 . . ?
C32B C33B H33B 113.9 . . ?
C34B C33B C32B 100(6) . . ?
C34B C33B H33A 109.7 . . ?
C34B C33B H33B 114.7 . . ?
H33A C33B H33B 109.4 . . ?
C8 C9A H9AA 108.7 . . ?
C8 C9A H9AB 109.4 . . ?
H9AA C9A H9AB 107.6 . . ?
C10A C9A C8 110(6) . . ?
C10A C9A H9AA 114.3 . . ?
C10A C9A H9AB 106.6 . . ?
C35 C36A H36A 108.4 . . ?
C35 C36A H36B 110.8 . . ?
H36A C36A H36B 108.0 . . ?
C37A C36A C35 111(6) . . ?
C37A C36A H36A 108.9 . . ?
C37A C36A H36B 110.1 . . ?
C36A C37A H37A 108.1 . . ?
C36A C37A H37B 109.1 . . ?
H37A C37A H37B 107.4 . . ?
C38A C37A C36A 115(5) . . ?
C38A C37A H37A 108.7 . . ?
C38A C37A H37B 108.0 . . ?
C37A C38A H38A 110.4 . . ?
C37A C38A H38B 110.0 . . ?
C37A C38A H38C 110.8 . . ?
H38A C38A H38B 108.5 . . ?
H38A C38A H38C 108.5 . . ?
H38B C38A H38C 108.7 . . ?
C28B C29 H29A 110.2 . . ?
C28B C29 H29B 110.6 . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 C28B 106(7) . . ?
C30 C29 H29A 112.3 . . ?
C30 C29 H29B 108.5 . . ?
C12B C10 C13B 96(5) . . ?
C12B C10 H10G 112.5 . . ?
C12B C10 H10H 112.8 . . ?
C13B C10 H10G 112.7 . . ?
C13B C10 H10H 112.6 . . ?
H10G C10 H10H 110.0 . . ?
C24 C25A H25A 110.1 . . ?
C24 C25A H25B 110.4 . . ?
C26B C25A C24 106(6) . . ?
C26B C25A H25A 110.0 . . ?
C26B C25A H25B 111.7 . . ?
H25A C25A H25B 108.7 . . ?
C29 C30 H30A 112.8 . . ?
C29 C30 H30B 110.1 . . ?
C29 C30 H30C 114.3 . . ?
H30A C30 H30B 107.1 . . ?
H30A C30 H30C 106.3 . . ?
H30B C30 H30C 105.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 C1 C4 -124.9(13) . . . . ?
Mo6 O3 C3 C4 123.9(14) . . . . ?
Mo3 O2 C2 C4 -123.9(14) . . . . ?
Mo4 O2 C2 C4 124.8(13) . . . . ?
Mo5 O3 C3 C4 -124.2(13) . . . . ?
Mo2 O1 C1 C4 126.1(13) . . . . ?
Cr1 O3 C3 C4 0(2) . . . . ?
Cr1 O2 C2 C4 0(2) . . . . ?
Cr1 O1 C1 C4 2.7(19) . . . . ?
C5 C4 C3 O3 177.2(15) . . . . ?
C5 C4 C2 O2 179.9(15) . . . . ?
C5 C4 C1 O1 -178.7(15) . . . . ?
O4 Mo4 O2 Mo3 102.2(5) . . . . ?
O4 Mo4 O2 Cr1 2.1(5) . . . . ?
O4 Mo4 O2 C2 -130.7(15) . . . . ?
O4 Mo4 O10 Mo5 -21.2(7) . . . . ?
O4 Mo4 O9 Mo3 -91.8(10) . . . . ?
O4 Mo5 O3 Mo6 -102.2(5) . . . . ?
O4 Mo5 O3 Cr1 -2.0(6) . . . . ?
O4 Mo5 O3 C3 130.1(14) . . . . ?
O4 Mo5 O11 Mo6 90.8(8) . . . . ?
O4 Mo5 O10 Mo4 21.1(7) . . . . ?
O4 Cr1 O6 Mo1 179.6(6) . . . . ?
O4 Cr1 O6 Mo6 -83.8(6) . . . . ?
O4 Cr1 O3 Mo6 93.5(6) . . . . ?
O4 Cr1 O3 Mo5 2.2(6) . . . . ?
O4 Cr1 O3 C3 -132.5(12) . . . . ?
O4 Cr1 O2 Mo3 -93.7(6) . . . . ?
O4 Cr1 O2 Mo4 -2.4(6) . . . . ?
O4 Cr1 O2 C2 132.4(13) . . . . ?
O4 Cr1 O1 Mo1 130(10) . . . . ?
O4 Cr1 O1 Mo2 -141(10) . . . . ?
O4 Cr1 O1 C1 -8(11) . . . . ?
O4 Cr1 O5 Mo3 84.3(6) . . . . ?
O4 Cr1 O5 Mo2 -179.3(6) . . . . ?
O12 Mo1 O6 Mo6 -15.8(5) . . . . ?
O12 Mo1 O6 Cr1 88.7(7) . . . . ?
O12 Mo1 O7 Mo2 58.1(13) . . . . ?
O12 Mo1 O1 Mo2 -174.3(5) . . . . ?
O12 Mo1 O1 Cr1 -75.9(6) . . . . ?
O12 Mo1 O1 C1 60.0(12) . . . . ?
O12 Mo6 O6 Mo1 15.5(5) . . . . ?
O12 Mo6 O6 Cr1 -90.0(7) . . . . ?
O12 Mo6 O3 Mo5 174.7(5) . . . . ?
O12 Mo6 O3 Cr1 74.6(6) . . . . ?
O12 Mo6 O3 C3 -57.1(11) . . . . ?
O12 Mo6 O11 Mo5 -54.4(15) . . . . ?
O6 Mo1 O12 Mo6 21.9(7) . . . . ?
O6 Mo1 O7 Mo2 93.8(8) . . . . ?
O6 Mo1 O1 Mo2 -101.4(5) . . . . ?
O6 Mo1 O1 Cr1 -3.0(5) . . . . ?
O6 Mo1 O1 C1 132.9(12) . . . . ?
O6 Mo6 O12 Mo1 -22.2(7) . . . . ?
O6 Mo6 O3 Mo5 102.5(5) . . . . ?
O6 Mo6 O3 Cr1 2.4(5) . . . . ?
O6 Mo6 O3 C3 -129.3(12) . . . . ?
O6 Mo6 O11 Mo5 -91.1(9) . . . . ?
O6 Cr1 O4 Mo4 -179.8(5) . . . . ?
O6 Cr1 O4 Mo5 83.9(6) . . . . ?
O6 Cr1 O3 Mo6 -2.6(5) . . . . ?
O6 Cr1 O3 Mo5 -93.9(6) . . . . ?
O6 Cr1 O3 C3 131.4(12) . . . . ?
O6 Cr1 O2 Mo3 125(10) . . . . ?
O6 Cr1 O2 Mo4 -144(10) . . . . ?
O6 Cr1 O2 C2 -9(11) . . . . ?
O6 Cr1 O1 Mo1 3.3(5) . . . . ?
O6 Cr1 O1 Mo2 92.3(6) . . . . ?
O6 Cr1 O1 C1 -134.0(13) . . . . ?
O6 Cr1 O5 Mo3 -179.2(6) . . . . ?
O6 Cr1 O5 Mo2 -82.8(7) . . . . ?
O3 Mo6 O12 Mo1 -93.9(8) . . . . ?
O3 Mo6 O6 Mo1 103.1(5) . . . . ?
O3 Mo6 O6 Cr1 -2.4(5) . . . . ?
O3 Mo6 O11 Mo5 -20.0(7) . . . . ?
O3 Mo5 O4 Mo4 -101.7(6) . . . . ?
O3 Mo5 O4 Cr1 2.0(6) . . . . ?
O3 Mo5 O11 Mo6 19.9(7) . . . . ?
O3 Mo5 O10 Mo4 92.8(8) . . . . ?
O3 Cr1 O4 Mo4 93.9(6) . . . . ?
O3 Cr1 O4 Mo5 -2.3(7) . . . . ?
O3 Cr1 O6 Mo1 -93.8(6) . . . . ?
O3 Cr1 O6 Mo6 2.8(6) . . . . ?
O3 Cr1 O2 Mo3 179.4(5) . . . . ?
O3 Cr1 O2 Mo4 -89.2(6) . . . . ?
O3 Cr1 O2 C2 45.6(13) . . . . ?
O3 Cr1 O1 Mo1 89.8(6) . . . . ?
O3 Cr1 O1 Mo2 178.9(6) . . . . ?
O3 Cr1 O1 C1 -47.5(13) . . . . ?
O3 Cr1 O5 Mo3 -58(11) . . . . ?
O3 Cr1 O5 Mo2 38(12) . . . . ?
O2 Mo3 O5 Mo2 -103.8(5) . . . . ?
O2 Mo3 O5 Cr1 2.0(5) . . . . ?
O2 Mo3 O8 Mo2 94.6(7) . . . . ?
O2 Mo3 O9 Mo4 20.1(8) . . . . ?
O2 Mo4 O4 Mo5 102.3(5) . . . . ?
O2 Mo4 O4 Cr1 -2.1(5) . . . . ?
O2 Mo4 O10 Mo5 -93.2(8) . . . . ?
O2 Mo4 O9 Mo3 -20.3(8) . . . . ?
O2 Cr1 O4 Mo4 2.5(6) . . . . ?
O2 Cr1 O4 Mo5 -93.8(6) . . . . ?
O2 Cr1 O6 Mo1 -39(10) . . . . ?
O2 Cr1 O6 Mo6 57(10) . . . . ?
O2 Cr1 O3 Mo6 -179.6(5) . . . . ?
O2 Cr1 O3 Mo5 89.1(6) . . . . ?
O2 Cr1 O3 C3 -45.6(12) . . . . ?
O2 Cr1 O1 Mo1 -178.8(5) . . . . ?
O2 Cr1 O1 Mo2 -89.8(6) . . . . ?
O2 Cr1 O1 C1 43.8(13) . . . . ?
O2 Cr1 O5 Mo3 -2.3(6) . . . . ?
O2 Cr1 O5 Mo2 94.1(7) . . . . ?
O7 Mo1 O12 Mo6 59.6(14) . . . . ?
O7 Mo1 O6 Mo6 -174.8(6) . . . . ?
O7 Mo1 O6 Cr1 -70.2(6) . . . . ?
O7 Mo1 O1 Mo2 -14.2(4) . . . . ?
O7 Mo1 O1 Cr1 84.2(6) . . . . ?
O7 Mo1 O1 C1 -139.9(13) . . . . ?
O7 Mo2 O1 Mo1 14.2(4) . . . . ?
O7 Mo2 O1 Cr1 -85.5(6) . . . . ?
O7 Mo2 O1 C1 141.3(12) . . . . ?
O7 Mo2 O5 Mo3 173.3(5) . . . . ?
O7 Mo2 O5 Cr1 69.1(7) . . . . ?
O7 Mo2 O8 Mo3 -64.0(12) . . . . ?
O1 Mo1 O12 Mo6 93.3(8) . . . . ?
O1 Mo1 O6 Mo6 -101.5(5) . . . . ?
O1 Mo1 O6 Cr1 3.1(5) . . . . ?
O1 Mo1 O7 Mo2 22.9(7) . . . . ?
O1 Mo2 O7 Mo1 -22.6(6) . . . . ?
O1 Mo2 O5 Mo3 101.4(5) . . . . ?
O1 Mo2 O5 Cr1 -2.8(6) . . . . ?
O1 Mo2 O8 Mo3 -94.4(7) . . . . ?
O1 Cr1 O4 Mo4 54(11) . . . . ?
O1 Cr1 O4 Mo5 -42(11) . . . . ?
O1 Cr1 O6 Mo1 -3.5(5) . . . . ?
O1 Cr1 O6 Mo6 93.0(6) . . . . ?
O1 Cr1 O3 Mo6 -89.0(6) . . . . ?
O1 Cr1 O3 Mo5 179.7(6) . . . . ?
O1 Cr1 O3 C3 45.0(12) . . . . ?
O1 Cr1 O2 Mo3 89.3(5) . . . . ?
O1 Cr1 O2 Mo4 -179.3(5) . . . . ?
O1 Cr1 O2 C2 -44.5(13) . . . . ?
O1 Cr1 O5 Mo3 -93.1(6) . . . . ?
O1 Cr1 O5 Mo2 3.3(7) . . . . ?
O13 Mo1 O12 Mo6 -69.2(9) . . . . ?
O13 Mo1 O6 Mo6 85.8(6) . . . . ?
O13 Mo1 O6 Cr1 -169.7(7) . . . . ?
O13 Mo1 O7 Mo2 -172.5(8) . . . . ?
O13 Mo1 O1 Mo2 -76.3(19) . . . . ?
O13 Mo1 O1 Cr1 22(2) . . . . ?
O13 Mo1 O1 C1 158.0(19) . . . . ?
O14 Mo1 O12 Mo6 -177.2(9) . . . . ?
O14 Mo1 O6 Mo6 -77.6(16) . . . . ?
O14 Mo1 O6 Cr1 26.9(18) . . . . ?
O14 Mo1 O7 Mo2 -64.5(9) . . . . ?
O14 Mo1 O1 Mo2 87.2(5) . . . . ?
O14 Mo1 O1 Cr1 -174.5(6) . . . . ?
O14 Mo1 O1 C1 -38.5(12) . . . . ?
O11 Mo6 O12 Mo1 -61.1(15) . . . . ?
O11 Mo6 O6 Mo1 175.2(6) . . . . ?
O11 Mo6 O6 Cr1 69.7(7) . . . . ?
O11 Mo6 O3 Mo5 12.9(5) . . . . ?
O11 Mo6 O3 Cr1 -87.1(6) . . . . ?
O11 Mo6 O3 C3 141.1(12) . . . . ?
O11 Mo5 O4 Mo4 -174.2(6) . . . . ?
O11 Mo5 O4 Cr1 -70.4(7) . . . . ?
O11 Mo5 O3 Mo6 -13.1(5) . . . . ?
O11 Mo5 O3 Cr1 87.1(7) . . . . ?
O11 Mo5 O3 C3 -140.8(14) . . . . ?
O11 Mo5 O10 Mo4 61.4(14) . . . . ?
O10 Mo4 O4 Mo5 15.3(5) . . . . ?
O10 Mo4 O4 Cr1 -89.1(7) . . . . ?
O10 Mo4 O2 Mo3 175.2(6) . . . . ?
O10 Mo4 O2 Cr1 75.2(7) . . . . ?
O10 Mo4 O2 C2 -57.7(14) . . . . ?
O10 Mo4 O9 Mo3 -55.1(19) . . . . ?
O10 Mo5 O4 Mo4 -15.3(5) . . . . ?
O10 Mo5 O4 Cr1 88.4(7) . . . . ?
O10 Mo5 O3 Mo6 -175.3(6) . . . . ?
O10 Mo5 O3 Cr1 -75.1(7) . . . . ?
O10 Mo5 O3 C3 57.0(14) . . . . ?
O10 Mo5 O11 Mo6 52.8(15) . . . . ?
O5 Mo3 O2 Mo4 -102.2(5) . . . . ?
O5 Mo3 O2 Cr1 -2.0(5) . . . . ?
O5 Mo3 O2 C2 130.2(13) . . . . ?
O5 Mo3 O8 Mo2 22.8(6) . . . . ?
O5 Mo3 O9 Mo4 91.6(10) . . . . ?
O5 Mo2 O7 Mo1 -93.6(8) . . . . ?
O5 Mo2 O1 Mo1 102.5(5) . . . . ?
O5 Mo2 O1 Cr1 2.8(6) . . . . ?
O5 Mo2 O1 C1 -130.4(13) . . . . ?
O5 Mo2 O8 Mo3 -22.6(6) . . . . ?
O5 Cr1 O4 Mo4 -84.0(6) . . . . ?
O5 Cr1 O4 Mo5 179.7(6) . . . . ?
O5 Cr1 O6 Mo1 83.3(6) . . . . ?
O5 Cr1 O6 Mo6 179.9(6) . . . . ?
O5 Cr1 O3 Mo6 -124(11) . . . . ?
O5 Cr1 O3 Mo5 145(11) . . . . ?
O5 Cr1 O3 C3 10(12) . . . . ?
O5 Cr1 O2 Mo3 2.2(5) . . . . ?
O5 Cr1 O2 Mo4 93.5(6) . . . . ?
O5 Cr1 O2 C2 -131.7(13) . . . . ?
O5 Cr1 O1 Mo1 -92.1(6) . . . . ?
O5 Cr1 O1 Mo2 -3.0(6) . . . . ?
O5 Cr1 O1 C1 130.6(13) . . . . ?
O8 Mo3 O2 Mo4 -174.5(6) . . . . ?
O8 Mo3 O2 Cr1 -74.3(6) . . . . ?
O8 Mo3 O2 C2 57.9(12) . . . . ?
O8 Mo3 O5 Mo2 -16.2(5) . . . . ?
O8 Mo3 O5 Cr1 89.6(7) . . . . ?
O8 Mo3 O9 Mo4 56.3(17) . . . . ?
O8 Mo2 O7 Mo1 -54.5(13) . . . . ?
O8 Mo2 O1 Mo1 175.8(5) . . . . ?
O8 Mo2 O1 Cr1 76.1(6) . . . . ?
O8 Mo2 O1 C1 -57.1(12) . . . . ?
O8 Mo2 O5 Mo3 16.4(5) . . . . ?
O8 Mo2 O5 Cr1 -87.8(7) . . . . ?
O21 Mo5 O4 Mo4 86.7(8) . . . . ?
O21 Mo5 O4 Cr1 -169.5(9) . . . . ?
O21 Mo5 O3 Mo6 -75(2) . . . . ?
O21 Mo5 O3 Cr1 25(2) . . . . ?
O21 Mo5 O3 C3 157(2) . . . . ?
O21 Mo5 O11 Mo6 -177.1(9) . . . . ?
O21 Mo5 O10 Mo4 -68.1(10) . . . . ?
O15 Mo2 O7 Mo1 173.8(8) . . . . ?
O15 Mo2 O1 Mo1 79(2) . . . . ?
O15 Mo2 O1 Cr1 -21(2) . . . . ?
O15 Mo2 O1 C1 -154(2) . . . . ?
O15 Mo2 O5 Mo3 -85.8(7) . . . . ?
O15 Mo2 O5 Cr1 170.0(8) . . . . ?
O15 Mo2 O8 Mo3 67.4(9) . . . . ?
O16 Mo2 O7 Mo1 65.8(9) . . . . ?
O16 Mo2 O1 Mo1 -87.4(6) . . . . ?
O16 Mo2 O1 Cr1 172.9(7) . . . . ?
O16 Mo2 O1 C1 39.7(13) . . . . ?
O16 Mo2 O5 Mo3 72.2(19) . . . . ?
O16 Mo2 O5 Cr1 -32(2) . . . . ?
O16 Mo2 O8 Mo3 174.4(8) . . . . ?
O20 Mo4 O4 Mo5 72.5(18) . . . . ?
O20 Mo4 O4 Cr1 -32(2) . . . . ?
O20 Mo4 O2 Mo3 -88.7(7) . . . . ?
O20 Mo4 O2 Cr1 171.2(8) . . . . ?
O20 Mo4 O2 C2 38.4(15) . . . . ?
O20 Mo4 O10 Mo5 177.7(9) . . . . ?
O20 Mo4 O9 Mo3 65.9(11) . . . . ?
O24 Mo6 O12 Mo1 176.6(9) . . . . ?
O24 Mo6 O6 Mo1 73.8(16) . . . . ?
O24 Mo6 O6 Cr1 -31.7(17) . . . . ?
O24 Mo6 O3 Mo5 -88.2(6) . . . . ?
O24 Mo6 O3 Cr1 171.8(6) . . . . ?
O24 Mo6 O3 C3 40.0(12) . . . . ?
O24 Mo6 O11 Mo5 66.9(10) . . . . ?
O23 Mo6 O12 Mo1 69.3(10) . . . . ?
O23 Mo6 O6 Mo1 -84.9(7) . . . . ?
O23 Mo6 O6 Cr1 169.6(7) . . . . ?
O23 Mo6 O3 Mo5 74(2) . . . . ?
O23 Mo6 O3 Cr1 -26(2) . . . . ?
O23 Mo6 O3 C3 -158(2) . . . . ?
O23 Mo6 O11 Mo5 174.9(9) . . . . ?
O18 Mo3 O2 Mo4 87.4(7) . . . . ?
O18 Mo3 O2 Cr1 -172.4(8) . . . . ?
O18 Mo3 O2 C2 -40.2(13) . . . . ?
O18 Mo3 O5 Mo2 -77(2) . . . . ?
O18 Mo3 O5 Cr1 29(2) . . . . ?
O18 Mo3 O8 Mo2 -176.2(9) . . . . ?
O18 Mo3 O9 Mo4 -66.6(12) . . . . ?
O22 Mo5 O4 Mo4 -71.7(19) . . . . ?
O22 Mo5 O4 Cr1 32(2) . . . . ?
O22 Mo5 O3 Mo6 87.8(7) . . . . ?
O22 Mo5 O3 Cr1 -172.0(8) . . . . ?
O22 Mo5 O3 C3 -39.9(15) . . . . ?
O22 Mo5 O11 Mo6 -69.0(10) . . . . ?
O22 Mo5 O10 Mo4 -175.8(9) . . . . ?
O9 Mo3 O2 Mo4 -13.6(6) . . . . ?
O9 Mo3 O2 Cr1 86.6(7) . . . . ?
O9 Mo3 O2 C2 -141.2(13) . . . . ?
O9 Mo3 O5 Mo2 -176.6(6) . . . . ?
O9 Mo3 O5 Cr1 -70.8(6) . . . . ?
O9 Mo3 O8 Mo2 60.2(15) . . . . ?
O9 Mo4 O4 Mo5 175.3(6) . . . . ?
O9 Mo4 O4 Cr1 70.9(7) . . . . ?
O9 Mo4 O2 Mo3 13.4(6) . . . . ?
O9 Mo4 O2 Cr1 -86.7(8) . . . . ?
O9 Mo4 O2 C2 140.5(15) . . . . ?
O9 Mo4 O10 Mo5 -60.0(17) . . . . ?
O17 Mo3 O2 Mo4 -73(3) . . . . ?
O17 Mo3 O2 Cr1 27(3) . . . . ?
O17 Mo3 O2 C2 160(3) . . . . ?
O17 Mo3 O5 Mo2 83.8(8) . . . . ?
O17 Mo3 O5 Cr1 -170.4(8) . . . . ?
O17 Mo3 O8 Mo2 -69.8(11) . . . . ?
O17 Mo3 O9 Mo4 -173.5(11) . . . . ?
O19 Mo4 O4 Mo5 -85.9(7) . . . . ?
O19 Mo4 O4 Cr1 169.6(8) . . . . ?
O19 Mo4 O2 Mo3 72(3) . . . . ?
O19 Mo4 O2 Cr1 -28(3) . . . . ?
O19 Mo4 O2 C2 -161(2) . . . . ?
O19 Mo4 O10 Mo5 70.5(10) . . . . ?
O19 Mo4 O9 Mo3 173.7(10) . . . . ?
C3 C4 C2 O2 -62(2) . . . . ?
C3 C4 C1 O1 60(2) . . . . ?
N3 C52 C53 C54 -168.5(18) . . . . ?
N3 C43 C44 C45 -179.0(19) . . . . ?
N3 C39 C40 C41 174(2) . . . . ?
N3 C48 C49 C50 -175.3(19) . . . . ?
C52 N3 C43 C44 176.8(18) . . . . ?
C52 N3 C39 C40 -66(2) . . . . ?
C52 N3 C48 C49 55(2) . . . . ?
C52 C53 C54 C55 75(3) . . . . ?
C2 C4 C3 O3 62(2) . . . . ?
C2 C4 C1 O1 -64(2) . . . . ?
C43 N3 C52 C53 179.5(18) . . . . ?
C43 N3 C39 C40 52(2) . . . . ?
C43 N3 C48 C49 -64(3) . . . . ?
C1 C4 C3 O3 -62(2) . . . . ?
C1 C4 C2 O2 63(2) . . . . ?
N4 C60 C61 C62 180(2) . . . . ?
N4 C64 C65 C66 179(2) . . . . ?
N4 C56 C57 C58 -170(2) . . . . ?
N4 C68 C69 C70 -176(2) . . . . ?
C60 N4 C64 C65 174(2) . . . . ?
C60 N4 C56 C57 62(2) . . . . ?
C60 N4 C68 C69 -68(3) . . . . ?
C60 C61 C62 C63 169(2) . . . . ?
C39 N3 C52 C53 -61(2) . . . . ?
C39 N3 C43 C44 57(2) . . . . ?
C39 N3 C48 C49 176.4(19) . . . . ?
C39 C40 C41 C42 180(3) . . . . ?
C64 N4 C60 C61 168(2) . . . . ?
C64 N4 C56 C57 -56(2) . . . . ?
C64 N4 C68 C69 48(3) . . . . ?
C64 C65 C66 C67 77(3) . . . . ?
C48 N3 C52 C53 59(2) . . . . ?
C48 N3 C43 C44 -62(2) . . . . ?
C48 N3 C39 C40 171.6(19) . . . . ?
C6 C5 C4 C3 58(2) . . . . ?
C6 C5 C4 C2 177.0(17) . . . . ?
C6 C5 C4 C1 -65(2) . . . . ?
C56 N4 C60 C61 47(3) . . . . ?
C56 N4 C64 C65 -65(2) . . . . ?
C56 N4 C68 C69 171(2) . . . . ?
C56 C57 C58 C59 79(3) . . . . ?
C68 N4 C60 C61 -73(3) . . . . ?
C68 N4 C64 C65 55(3) . . . . ?
C68 N4 C56 C57 -177.2(18) . . . . ?
C68 C69 C70 C71 -74(3) . . . . ?
C51 C50 C49 C48 69(3) . . . . ?
N1 C15 C16 C17 -165(2) . . . . ?
N1 C7 C8 C9B 164(5) . . . . ?
N1 C7 C8 C9A -171(4) . . . . ?
N1 C19 C20 C21 179(2) . . . . ?
N1 C11 C12B C10 169(5) . . . . ?
C15 N1 C7 C8 179(2) . . . . ?
C15 N1 C19 C20 -62(3) . . . . ?
C15 N1 C11 C12B 53(5) . . . . ?
C15 C16 C17 C18 -177(3) . . . . ?
C7 N1 C15 C16 178(2) . . . . ?
C7 N1 C19 C20 56(3) . . . . ?
C7 N1 C11 C12B -66(4) . . . . ?
C7 C8 C9B C10B 178(6) . . . . ?
C7 C8 C9A C10A -180(6) . . . . ?
C19 N1 C15 C16 -61(3) . . . . ?
C19 N1 C7 C8 59(3) . . . . ?
C19 N1 C11 C12B 173(4) . . . . ?
C11 N1 C15 C16 56(3) . . . . ?
C11 N1 C7 C8 -59(3) . . . . ?
C11 N1 C19 C20 177(3) . . . . ?
C11 C12B C10 C13B 77(6) . . . . ?
N2 C27 C28B C29 -177(5) . . . . ?
N2 C35 C36A C37A -178(7) . . . . ?
C47 C45 C44 C43 -180(2) . . . . ?
C23 N2 C27 C28B 55(6) . . . . ?
C23 N2 C35 C36A -169(6) . . . . ?
C23 N2 C31B C32B -45(9) . . . . ?
C23 C24 C25A C26B -169(5) . . . . ?
C27 N2 C23 C24 49(6) . . . . ?
C27 N2 C35 C36A -44(7) . . . . ?
C27 N2 C31B C32B -165(7) . . . . ?
C27 C28B C29 C30 45(8) . . . . ?
C9B C8 C9A C10A -76(11) . . . . ?
C35 N2 C23 C24 175(4) . . . . ?
C35 N2 C27 C28B -70(6) . . . . ?
C35 N2 C31B C32B 77(7) . . . . ?
C35 C36A C37A C38A -166(8) . . . . ?
C22 C21 C20 C19 -49(5) . . . . ?
C31B N2 C23 C24 -65(6) . . . . ?
C31B N2 C27 C28B 177(5) . . . . ?
C31B N2 C35 C36A 66(7) . . . . ?
C31B C32B C33B C34B 170(7) . . . . ?
C33B C32B C31B N2 123(9) . . . . ?
C9A C8 C9B C10B 94(13) . . . . ?
C25A C24 C23 N2 -170(4) . . . . ?

#===END
_database_code_depnum_ccdc_archive 'CCDC 1014812'
