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

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

data_compound1b
_audit_block_doi                 10.5517/cc11t5wx
_database_code_depnum_ccdc_archive 'CCDC 977519'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C4DT01954G 2014
2 10.1021/ic502622k 2015
_audit_update_record             
;
2014-09-12 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;
_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) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound1
_audit_block_doi                 10.5517/cc146zfr
_database_code_depnum_ccdc_archive 'CCDC 1049394'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5CC02947C 2015
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;
_audit_creation_date             2015-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C4 H12 Cr Mo6 N O24, 2(H2 O), 3(C3 H7 N O), 2(C16 H36 N)'
_chemical_formula_sum            'C45 H109 Cr Mo6 N6 O29'
_chemical_formula_weight         1826.00
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.5540(14)
_cell_length_b                   13.7899(10)
_cell_length_c                   21.0955(18)
_cell_angle_alpha                86.768(7)
_cell_angle_beta                 88.944(8)
_cell_angle_gamma                63.016(9)
_cell_volume                     3508.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11106
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1721
_cell_measurement_theta_min      3.0600
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.429
_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    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30886
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.07
_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_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -72.00  -30.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -      -15.9711  -37.0000  -90.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   10.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -      -15.9711  -37.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -41.00  -11.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -      -15.9711   77.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   88.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -       21.2836   79.0000  106.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega    3.00   80.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -       21.2836    0.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
  6 omega    5.00   32.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -       21.2836   37.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   -8.00   86.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -       21.2836   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  8 omega  -48.00   47.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -       21.2836  -77.0000 -150.0000 95
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0434007000
_diffrn_orient_matrix_UB_12      0.0362980000
_diffrn_orient_matrix_UB_13      -0.0205620000
_diffrn_orient_matrix_UB_21      -0.0391720000
_diffrn_orient_matrix_UB_22      -0.0070734000
_diffrn_orient_matrix_UB_23      0.0199442000
_diffrn_orient_matrix_UB_31      -0.0053712000
_diffrn_orient_matrix_UB_32      0.0443838000
_diffrn_orient_matrix_UB_33      0.0176501000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_number_gt                11502
_reflns_number_total             13739
_reflns_odcompleteness_completeness 99.81
_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         0.923
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         13739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.050
_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+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0737
_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. Others
 Fixed Sof: O28(0.7) H28D(0.7) H28E(0.7)
 Fixed Uiso: H29C(0.047) H29D(0.047) H2A(0.023) H2B(0.023) H14A(0.019)
 H14B(0.019) H13A(0.018) H13B(0.018) H6A(0.02) H6B(0.02) H5A(0.019) H5B(0.019)
 H15A(0.022) H15B(0.022) H1A(0.018) H1B(0.018) H30A(0.024) H30B(0.024)
 H31A(0.027) H31B(0.027) H1C(0.058) H1D(0.058) H27A(0.028) H27B(0.028)
 H33A(0.026) H33B(0.026) H3A(0.019) H3B(0.019) H17A(0.018) H17B(0.018)
 H9A(0.018) H9B(0.018) H28A(0.045) H28B(0.045) H28C(0.045) H16A(0.036)
 H16B(0.036) H16C(0.036) H37(0.023) H40A(0.052) H40B(0.052) H40C(0.052)
 H25A(0.022) H25B(0.022) H32A(0.041) H32B(0.041) H32C(0.041) H10A(0.023)
 H10B(0.023) H26A(0.025) H26B(0.025) H21A(0.027) H21B(0.027) H29A(0.022)
 H29B(0.022) H34A(0.031) H34B(0.031) H38A(0.052) H38B(0.052) H38C(0.052)
 H42A(0.046) H42B(0.046) H42C(0.046) H18A(0.023) H18B(0.023) H39A(0.056)
 H39B(0.056) H39C(0.056) H41(0.03) H8A(0.042) H8B(0.042) H8C(0.042) H7A(0.028)
 H7B(0.028) H22A(0.032) H22B(0.032) H19A(0.033) H19B(0.033) H20A(0.053)
 H20B(0.053) H20C(0.053) H23A(0.044) H23B(0.044) H35A(0.033) H35B(0.033)
 H12A(0.072) H12B(0.072) H12C(0.072) H44(0.044) H11A(0.037) H11B(0.037)
 H36A(0.049) H36B(0.049) H36C(0.049) H24A(0.081) H24B(0.081) H24C(0.081)
 H43A(0.073) H43B(0.073) H43C(0.073) H45A(0.13) H45B(0.13) H45C(0.13)
 H28D(0.115) H28E(0.115)
 Fixed X: H4(0.8536) H3(1.0929) H29C(0.8912) H29D(0.8174) H6(0.8558)
 H5(1.0496) H2A(0.9574) H2B(0.8524) H14A(1.5958) H14B(1.6451) H13A(1.455)
 H13B(1.5017) H6A(1.4191) H6B(1.5321) H5A(1.5637) H5B(1.4592) H15A(1.4296)
 H15B(1.4816) H1A(0.8557) H1B(0.9628) H30A(1.396) H30B(1.5065) H31A(1.4635)
 H31B(1.5751) H27A(1.487) H27B(1.5336) H33A(1.2283) H33B(1.3045) H3A(1.1325)
 H3B(1.1318) H17A(1.6902) H17B(1.6765) H9A(1.6616) H9B(1.7392) H28A(1.4123)
 H28B(1.4913) H28C(1.3687) H16A(1.6148) H16B(1.4956) H16C(1.5631) H37(1.1102)
 H40A(0.7487) H40B(0.836) H40C(0.8705) H25A(1.4555) H25B(1.4843) H32A(1.6087)
 H32B(1.5976) H32C(1.4986) H10A(1.7083) H10B(1.7771) H26A(1.316) H26B(1.3517)
 H21A(1.2274) H21B(1.2333) H29A(1.3575) H29B(1.4665) H34A(1.2008) H34B(1.1121)
 H38A(1.1658) H38B(1.1241) H38C(1.2477) H42A(0.9373) H42B(0.9025) H42C(0.8139)
 H18A(1.5069) H18B(1.5022) H39A(1.117) H39B(1.2021) H39C(1.0751) H41(0.879)
 H8A(1.4164) H8B(1.3302) H8C(1.3057) H7A(1.3638) H7B(1.4742) H22A(1.3864)
 H22B(1.4006) H19A(1.6497) H19B(1.6618) H20A(1.4773) H20B(1.5686) H20C(1.488)
 H23A(1.2191) H23B(1.2353) H35A(1.1815) H35B(1.1166) H12A(1.7774) H12B(1.7981)
 H12C(1.896) H44(1.0292) H11A(1.9022) H11B(1.9) H36A(0.9606) H36B(1.0011)
 H36C(1.0247) H24A(1.2893) H24B(1.379) H24C(1.3902) H43A(1.1574) H43B(1.2751)
 H43C(1.2131) H45A(1.1742) H45B(1.2279) H45C(1.285) H28D(0.6308) H28E(0.5345)
 Fixed Y: H4(0.898) H3(0.5976) H29C(0.8699) H29D(0.8288) H6(0.6922) H5(0.7141)
 H2A(1.0143) H2B(1.0043) H14A(0.3138) H14B(0.2321) H13A(0.4358) H13B(0.3541)
 H6A(0.4914) H6B(0.4617) H5A(0.5753) H5B(0.5856) H15A(0.2965) H15B(0.2123)
 H1A(0.8208) H1B(0.7159) H30A(1.0207) H30B(1.002) H31A(0.8294) H31B(0.8131)
 H27A(1.2658) H27B(1.172) H33A(1.2261) H33B(1.17) H3A(0.7315) H3B(0.8457)
 H17A(0.4058) H17B(0.5102) H9A(0.322) H9B(0.299) H28A(1.2913) H28B(1.3368)
 H28C(1.385) H16A(0.0905) H16B(0.1194) H16C(0.1747) H37(0.436) H40A(0.667)
 H40B(0.7023) H40C(0.6109) H25A(1.1299) H25B(1.0479) H32A(0.8988) H32B(0.7951)
 H32C(0.9114) H10A(0.4553) H10B(0.4448) H26A(1.2644) H26B(1.1819) H21A(1.0278)
 H21B(1.1222) H29A(0.9309) H29B(0.9147) H34A(1.0611) H34B(1.1563) H38A(0.5467)
 H38B(0.4852) H38C(0.4301) H42A(0.4228) H42B(0.4023) H42C(0.4496) H18A(0.5061)
 H18B(0.611) H39A(0.3036) H39B(0.274) H39C(0.3429) H41(0.5304) H8A(0.557)
 H8B(0.6803) H8C(0.5914) H7A(0.6793) H7B(0.646) H22A(0.9006) H22B(0.9936)
 H19A(0.599) H19B(0.49) H20A(0.695) H20B(0.633) H20C(0.5861) H23A(0.9478)
 H23B(1.0388) H35A(1.1747) H35B(1.2791) H12A(0.312) H12B(0.2146) H12C(0.2135)
 H44(0.9403) H11A(0.3483) H11B(0.2628) H36A(1.2545) H36B(1.2424) H36C(1.1384)
 H24A(0.8842) H24B(0.8159) H24C(0.9082) H43A(0.9994) H43B(0.9004) H43C(0.9702)
 H45A(0.7338) H45B(0.7967) H45C(0.7305) H28D(0.8575) H28E(0.9273)
 Fixed Z: H4(0.3228) H3(0.1733) H29C(0.4146) H29D(0.4057) H6(0.3255)
 H5(0.3645) H2A(0.104) H2B(0.0826) H14A(0.3759) H14B(0.3214) H13A(0.3071)
 H13B(0.2529) H6A(0.1758) H6B(0.1411) H5A(0.2123) H5B(0.25) H15A(0.3711)
 H15B(0.3183) H1A(0.0826) H1B(0.1044) H30A(0.3485) H30B(0.3142) H31A(0.3625)
 H31B(0.3307) H27A(0.1595) H27B(0.112) H33A(0.2354) H33B(0.2947) H3A(0.1382)
 H3B(0.1354) H17A(0.3441) H17B(0.3042) H9A(0.1995) H9B(0.2583) H28A(0.033)
 H28B(0.0568) H28C(0.0805) H16A(0.3915) H16B(0.4167) H16C(0.4443) H37(0.1165)
 H40A(0.5466) H40B(0.5184) H40C(0.573) H25A(0.2275) H25B(0.1738) H32A(0.4146)
 H32B(0.4399) H32C(0.4468) H10A(0.158) H10B(0.2193) H26A(0.1617) H26B(0.1074)
 H21A(0.1885) H21B(0.1464) H29A(0.2683) H29B(0.2338) H34A(0.3052) H34B(0.2622)
 H38A(-0.0192) H38B(-0.0635) H38C(-0.0403) H42A(0.5425) H42B(0.476)
 H42C(0.5293) H18A(0.3823) H18B(0.3462) H39A(0.0593) H39B(0.0036) H39C(-0.0106)
 H41(0.3992) H8A(0.039) H8B(0.0401) H8C(0.0765) H7A(0.1486) H7B(0.1108)
 H22A(0.1423) H22B(0.103) H19A(0.4079) H19B(0.4419) H20A(0.4564) H20B(0.5086)
 H20C(0.4898) H23A(0.0871) H23B(0.0472) H35A(0.3846) H35B(0.34) H12A(0.0817)
 H12B(0.1306) H12C(0.0894) H44(0.4251) H11A(0.1438) H11B(0.1954) H36A(0.3439)
 H36B(0.4143) H36C(0.3777) H24A(-0.0104) H24B(0.0416) H24C(0) H43A(0.4395)
 H43B(0.4496) H43C(0.507) H45A(0.5299) H45B(0.5638) H45C(0.5044) H28D(0.0516)
 H28E(0.0185)
;
_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 0.75339(2) 0.71641(2) 0.202901(13) 0.01200(7) Uani 1 d . . .
Mo6 Mo 0.74001(2) 0.96245(2) 0.205916(13) 0.01182(7) Uani 1 d . . .
Mo3 Mo 1.20397(2) 0.52275(2) 0.294458(13) 0.01223(7) Uani 1 d . . .
Mo4 Mo 1.20381(2) 0.76604(2) 0.289914(14) 0.01479(7) Uani 1 d . . .
Cr1 Cr 0.97392(4) 0.74692(4) 0.24904(2) 0.00781(10) Uani 1 d . . .
Mo2 Mo 0.98022(2) 0.50129(2) 0.253739(13) 0.01142(7) Uani 1 d . . .
Mo5 Mo 0.97170(2) 0.98949(2) 0.251120(13) 0.01448(7) Uani 1 d . . .
O12 O 0.87947(17) 0.58488(18) 0.18413(10) 0.0133(5) Uani 1 d . . .
O24 O 0.68798(18) 0.99074(19) 0.13020(10) 0.0183(5) Uani 1 d . . .
O17 O 1.27082(18) 0.49415(19) 0.36594(10) 0.0189(5) Uani 1 d . . .
O9 O 1.07627(18) 0.90505(18) 0.31260(10) 0.0163(5) Uani 1 d . . .
O14 O 0.69367(19) 0.75476(19) 0.12917(11) 0.0198(5) Uani 1 d . . .
O4 O 0.87687(17) 0.89501(18) 0.27842(10) 0.0119(5) Uani 1 d . . .
H4 H 0.8536 0.8980 0.3228 0.028(10) Uiso 1 calc . . R
O1 O 0.87197(17) 0.79666(17) 0.17604(9) 0.0109(4) Uani 1 d . . .
O3 O 1.06984(17) 0.60209(17) 0.21779(10) 0.0114(5) Uani 1 d . . .
H3 H 1.0929 0.5976 0.1733 0.066(16) Uiso 1 calc . . R
O19 O 1.27141(19) 0.7376(2) 0.36065(11) 0.0252(6) Uani 1 d . . .
O15 O 0.89714(18) 0.46328(19) 0.29929(10) 0.0163(5) Uani 1 d . . .
O16 O 1.06260(18) 0.39035(18) 0.21244(10) 0.0168(5) Uani 1 d . . .
O29 O 0.8276(2) 0.8856(2) 0.39867(11) 0.0312(6) Uani 1 d . . .
H29C H 0.8912 0.8699 0.4146 0.047 Uiso 1 d . . R
H29D H 0.8174 0.8288 0.4057 0.047 Uiso 1 d . . R
O7 O 0.69313(17) 0.86242(18) 0.23893(10) 0.0136(5) Uani 1 d . . .
O10 O 1.25233(17) 0.62657(18) 0.25697(10) 0.0157(5) Uani 1 d . . .
O27 O 1.13360(19) 0.55567(19) 0.09417(11) 0.0193(5) Uani 1 d . . .
O22 O 1.04243(19) 1.0354(2) 0.20021(11) 0.0223(5) Uani 1 d . . .
O8 O 0.86873(17) 0.99851(18) 0.17648(10) 0.0134(5) Uani 1 d . . .
O6 O 0.88211(17) 0.67934(17) 0.28175(10) 0.0115(5) Uani 1 d . . .
H6 H 0.8558 0.6922 0.3255 0.055(14) Uiso 1 calc . . R
O18 O 1.28071(18) 0.41455(19) 0.24998(10) 0.0172(5) Uani 1 d . . .
N4 N 1.1429(2) 0.4283(2) 0.02658(13) 0.0213(6) Uani 1 d . . .
O20 O 1.27135(19) 0.8172(2) 0.24000(12) 0.0245(6) Uani 1 d . . .
O13 O 0.67390(18) 0.67116(19) 0.24591(11) 0.0190(5) Uani 1 d . . .
O11 O 1.08105(17) 0.49488(18) 0.31920(10) 0.0145(5) Uani 1 d . . .
O21 O 0.88167(19) 1.09919(19) 0.29024(11) 0.0218(5) Uani 1 d . . .
O2 O 1.06176(17) 0.81739(17) 0.21302(10) 0.0109(4) Uani 1 d . . .
O5 O 1.07892(17) 0.70218(18) 0.32130(10) 0.0130(5) Uani 1 d . . .
H5 H 1.0496 0.7141 0.3645 0.028(10) Uiso 1 calc . . R
O23 O 0.66418(18) 1.07567(19) 0.24638(11) 0.0182(5) Uani 1 d . . .
C2 C 0.9132(3) 0.9761(3) 0.11294(15) 0.0188(7) Uani 1 d . . .
H2A H 0.9574 1.0143 0.1040 0.023 Uiso 1 calc . . R
H2B H 0.8524 1.0043 0.0826 0.023 Uiso 1 calc . . R
C14 C 1.5772(3) 0.2877(3) 0.33837(15) 0.0161(7) Uani 1 d . . .
H14A H 1.5958 0.3138 0.3759 0.019 Uiso 1 calc . . R
H14B H 1.6451 0.2321 0.3214 0.019 Uiso 1 calc . . R
C13 C 1.5226(3) 0.3812(3) 0.28916(15) 0.0148(7) Uani 1 d . . .
H13A H 1.4550 0.4358 0.3071 0.018 Uiso 1 calc . . R
H13B H 1.5017 0.3541 0.2529 0.018 Uiso 1 calc . . R
C6 C 1.4732(3) 0.5172(3) 0.16459(15) 0.0171(7) Uani 1 d . . .
H6A H 1.4191 0.4914 0.1758 0.020 Uiso 1 calc . . R
H6B H 1.5321 0.4617 0.1411 0.020 Uiso 1 calc . . R
C5 C 1.5203(3) 0.5375(3) 0.22451(15) 0.0157(7) Uani 1 d . . .
H5A H 1.5637 0.5753 0.2123 0.019 Uiso 1 calc . . R
H5B H 1.4592 0.5856 0.2500 0.019 Uiso 1 calc . . R
C15 C 1.4984(3) 0.2396(3) 0.35589(15) 0.0179(7) Uani 1 d . . .
H15A H 1.4296 0.2965 0.3711 0.022 Uiso 1 calc . . R
H15B H 1.4816 0.2123 0.3183 0.022 Uiso 1 calc . . R
N2 N 1.5924(2) 0.4365(2) 0.26562(12) 0.0126(6) Uani 1 d . . .
C1 C 0.9164(3) 0.7916(3) 0.11310(14) 0.0149(7) Uani 1 d . . .
H1A H 0.8557 0.8208 0.0826 0.018 Uiso 1 calc . . R
H1B H 0.9628 0.7159 0.1044 0.018 Uiso 1 calc . . R
C4 C 0.9847(3) 0.8547(3) 0.10378(15) 0.0173(7) Uani 1 d . . .
C30 C 1.4549(3) 0.9718(3) 0.32205(16) 0.0200(7) Uani 1 d . . .
H30A H 1.3960 1.0207 0.3485 0.024 Uiso 1 calc . . R
H30B H 1.5065 1.0020 0.3142 0.024 Uiso 1 calc . . R
C31 C 1.5143(3) 0.8608(3) 0.35657(16) 0.0228(8) Uani 1 d . . .
H31A H 1.4635 0.8294 0.3625 0.027 Uiso 1 calc . . R
H31B H 1.5751 0.8131 0.3307 0.027 Uiso 1 calc . . R
N1 N 1.0258(3) 0.8412(3) 0.03472(15) 0.0386(9) Uani 1 d . . D
H1C H 0.953(3) 0.876(4) 0.0010(17) 0.058 Uiso 1 d . . DR
H1D H 1.076(4) 0.887(4) 0.021(2) 0.058 Uiso 1 d . . R
N3 N 1.3427(2) 1.0704(2) 0.22088(13) 0.0164(6) Uani 1 d . . .
C27 C 1.4678(3) 1.2362(3) 0.12375(17) 0.0234(8) Uani 1 d . . .
H27A H 1.4870 1.2658 0.1595 0.028 Uiso 1 calc . . R
H27B H 1.5336 1.1720 0.1120 0.028 Uiso 1 calc . . R
C33 C 1.2626(3) 1.1588(3) 0.26154(17) 0.0213(8) Uani 1 d . . .
H33A H 1.2283 1.2261 0.2354 0.026 Uiso 1 calc . . R
H33B H 1.3045 1.1700 0.2947 0.026 Uiso 1 calc . . R
C3 C 1.0880(3) 0.8078(3) 0.14630(14) 0.0161(7) Uani 1 d . . .
H3A H 1.1325 0.7315 0.1382 0.019 Uiso 1 calc . . R
H3B H 1.1318 0.8457 0.1354 0.019 Uiso 1 calc . . R
C17 C 1.6370(3) 0.4709(3) 0.32098(14) 0.0147(7) Uani 1 d . . .
H17A H 1.6902 0.4058 0.3441 0.018 Uiso 1 calc . . R
H17B H 1.6765 0.5102 0.3042 0.018 Uiso 1 calc . . R
N5 N 0.8560(3) 0.5595(3) 0.48850(13) 0.0243(7) Uani 1 d . . .
C9 C 1.6893(3) 0.3559(3) 0.22876(15) 0.0146(7) Uani 1 d . . .
H9A H 1.6616 0.3220 0.1995 0.018 Uiso 1 calc . . R
H9B H 1.7392 0.2990 0.2583 0.018 Uiso 1 calc . . R
C28 C 1.4317(3) 1.3200(3) 0.06846(18) 0.0301(9) Uani 1 d . . .
H28A H 1.4123 1.2913 0.0330 0.045 Uiso 1 calc . . GR
H28B H 1.4913 1.3368 0.0568 0.045 Uiso 1 calc . . GR
H28C H 1.3687 1.3850 0.0805 0.045 Uiso 1 calc . . GR
C16 C 1.5475(3) 0.1476(3) 0.40678(16) 0.0238(8) Uani 1 d . . .
H16A H 1.6148 0.0905 0.3915 0.036 Uiso 1 calc . . GR
H16B H 1.4956 0.1194 0.4167 0.036 Uiso 1 calc . . GR
H16C H 1.5631 0.1747 0.4443 0.036 Uiso 1 calc . . GR
C37 C 1.1274(3) 0.4719(3) 0.08277(15) 0.0190(7) Uani 1 d . . .
H37 H 1.1102 0.4360 0.1165 0.023 Uiso 1 calc . . R
C40 C 0.8251(4) 0.6420(3) 0.53569(17) 0.0346(10) Uani 1 d . . .
H40A H 0.7487 0.6670 0.5466 0.052 Uiso 1 calc . . GR
H40B H 0.8360 0.7023 0.5184 0.052 Uiso 1 calc . . GR
H40C H 0.8705 0.6109 0.5730 0.052 Uiso 1 calc . . GR
C25 C 1.4242(3) 1.1090(3) 0.19297(16) 0.0180(7) Uani 1 d . . .
H25A H 1.4555 1.1299 0.2275 0.022 Uiso 1 calc . . R
H25B H 1.4843 1.0479 0.1738 0.022 Uiso 1 calc . . R
O26 O 0.8374(2) 0.6781(2) 0.40463(11) 0.0255(6) Uani 1 d . . .
C32 C 1.5588(3) 0.8671(3) 0.42024(17) 0.0271(8) Uani 1 d . . .
H32A H 1.6087 0.8988 0.4146 0.041 Uiso 1 calc . . GR
H32B H 1.5976 0.7951 0.4399 0.041 Uiso 1 calc . . GR
H32C H 1.4986 0.9114 0.4468 0.041 Uiso 1 calc . . GR
C10 C 1.7549(3) 0.4047(3) 0.19132(16) 0.0193(7) Uani 1 d . . .
H10A H 1.7083 0.4553 0.1580 0.023 Uiso 1 calc . . R
H10B H 1.7771 0.4448 0.2193 0.023 Uiso 1 calc . . R
C26 C 1.3781(3) 1.2030(3) 0.14402(16) 0.0212(8) Uani 1 d . . .
H26A H 1.3160 1.2644 0.1617 0.025 Uiso 1 calc . . R
H26B H 1.3517 1.1819 0.1074 0.025 Uiso 1 calc . . R
C21 C 1.2777(3) 1.0527(3) 0.16885(16) 0.0227(8) Uani 1 d . . .
H21A H 1.2274 1.0278 0.1885 0.027 Uiso 1 calc . . R
H21B H 1.2333 1.1222 0.1464 0.027 Uiso 1 calc . . R
C29 C 1.4066(3) 0.9638(3) 0.25964(16) 0.0187(7) Uani 1 d . . .
H29A H 1.3575 0.9309 0.2683 0.022 Uiso 1 calc . . R
H29B H 1.4665 0.9147 0.2338 0.022 Uiso 1 calc . . R
C34 C 1.1718(3) 1.1378(3) 0.29251(17) 0.0257(8) Uani 1 d . . .
H34A H 1.2008 1.0611 0.3052 0.031 Uiso 1 calc . . R
H34B H 1.1121 1.1563 0.2622 0.031 Uiso 1 calc . . R
C38 C 1.1726(3) 0.4767(4) -0.02879(17) 0.0347(10) Uani 1 d . . .
H38A H 1.1658 0.5467 -0.0192 0.052 Uiso 1 calc . . GR
H38B H 1.1241 0.4852 -0.0635 0.052 Uiso 1 calc . . GR
H38C H 1.2477 0.4301 -0.0403 0.052 Uiso 1 calc . . GR
C42 C 0.8794(3) 0.4491(3) 0.51100(18) 0.0305(9) Uani 1 d . . .
H42A H 0.9373 0.4228 0.5425 0.046 Uiso 1 calc . . GR
H42B H 0.9025 0.4023 0.4760 0.046 Uiso 1 calc . . GR
H42C H 0.8139 0.4496 0.5293 0.046 Uiso 1 calc . . GR
C18 C 1.5512(3) 0.5415(3) 0.36731(15) 0.0189(7) Uani 1 d . . .
H18A H 1.5069 0.5061 0.3823 0.023 Uiso 1 calc . . R
H18B H 1.5022 0.6110 0.3462 0.023 Uiso 1 calc . . R
C39 C 1.1335(4) 0.3288(3) 0.0191(2) 0.0371(10) Uani 1 d . . .
H39A H 1.1170 0.3036 0.0593 0.056 Uiso 1 calc . . GR
H39B H 1.2021 0.2740 0.0036 0.056 Uiso 1 calc . . GR
H39C H 1.0751 0.3429 -0.0106 0.056 Uiso 1 calc . . GR
C41 C 0.8590(3) 0.5857(3) 0.42735(16) 0.0249(8) Uani 1 d . . .
H41 H 0.8790 0.5304 0.3992 0.030 Uiso 1 calc . . R
C8 C 1.3625(3) 0.6119(3) 0.06428(17) 0.0280(9) Uani 1 d . . .
H8A H 1.4164 0.5570 0.0390 0.042 Uiso 1 calc . . GR
H8B H 1.3302 0.6803 0.0401 0.042 Uiso 1 calc . . GR
H8C H 1.3057 0.5914 0.0765 0.042 Uiso 1 calc . . GR
C7 C 1.4185(3) 0.6231(3) 0.12352(16) 0.0234(8) Uani 1 d . . .
H7A H 1.3638 0.6793 0.1486 0.028 Uiso 1 calc . . R
H7B H 1.4742 0.6460 0.1108 0.028 Uiso 1 calc . . R
C22 C 1.3466(3) 0.9723(3) 0.12116(16) 0.0270(8) Uani 1 d . . .
H22A H 1.3864 0.9006 0.1423 0.032 Uiso 1 calc . . R
H22B H 1.4006 0.9936 0.1030 0.032 Uiso 1 calc . . R
C19 C 1.6089(3) 0.5600(3) 0.42321(17) 0.0278(9) Uani 1 d . . .
H19A H 1.6497 0.5990 0.4079 0.033 Uiso 1 calc . . R
H19B H 1.6618 0.4900 0.4419 0.033 Uiso 1 calc . . R
O25 O 1.0252(3) 0.8128(3) 0.45604(14) 0.0488(8) Uani 1 d . . .
N6 N 1.1536(3) 0.8695(3) 0.48295(16) 0.0373(8) Uani 1 d . . .
C20 C 1.5282(4) 0.6245(3) 0.47421(18) 0.0352(10) Uani 1 d . . .
H20A H 1.4773 0.6950 0.4564 0.053 Uiso 1 calc . . GR
H20B H 1.5686 0.6330 0.5086 0.053 Uiso 1 calc . . GR
H20C H 1.4880 0.5861 0.4898 0.053 Uiso 1 calc . . GR
C23 C 1.2741(4) 0.9672(4) 0.06848(18) 0.0367(10) Uani 1 d . . .
H23A H 1.2191 0.9478 0.0871 0.044 Uiso 1 calc . . R
H23B H 1.2353 1.0388 0.0472 0.044 Uiso 1 calc . . R
C35 C 1.1271(3) 1.2056(3) 0.35053(17) 0.0271(8) Uani 1 d . . .
H35A H 1.1815 1.1747 0.3846 0.033 Uiso 1 calc . . R
H35B H 1.1166 1.2791 0.3400 0.033 Uiso 1 calc . . R
C12 C 1.8296(4) 0.2588(4) 0.1113(2) 0.0478(13) Uani 1 d . . .
H12A H 1.7774 0.3120 0.0817 0.072 Uiso 1 calc . . GR
H12B H 1.7981 0.2146 0.1306 0.072 Uiso 1 calc . . GR
H12C H 1.8960 0.2135 0.0894 0.072 Uiso 1 calc . . GR
C44 C 1.0652(4) 0.8787(4) 0.45222(19) 0.0368(10) Uani 1 d . . .
H44 H 1.0292 0.9403 0.4251 0.044 Uiso 1 calc . . R
C11 C 1.8569(3) 0.3162(3) 0.16214(18) 0.0306(9) Uani 1 d . . .
H11A H 1.9022 0.3483 0.1438 0.037 Uiso 1 calc . . R
H11B H 1.9000 0.2628 0.1954 0.037 Uiso 1 calc . . R
C36 C 1.0184(3) 1.2107(3) 0.37372(19) 0.0327(9) Uani 1 d . . .
H36A H 0.9606 1.2545 0.3439 0.049 Uiso 1 calc . . GR
H36B H 1.0011 1.2424 0.4143 0.049 Uiso 1 calc . . GR
H36C H 1.0247 1.1384 0.3777 0.049 Uiso 1 calc . . GR
C24 C 1.3389(5) 0.8867(4) 0.0207(2) 0.0538(14) Uani 1 d . . .
H24A H 1.2893 0.8842 -0.0104 0.081 Uiso 1 calc . . GR
H24B H 1.3790 0.8159 0.0416 0.081 Uiso 1 calc . . GR
H24C H 1.3902 0.9082 0.0000 0.081 Uiso 1 calc . . GR
C43 C 1.2040(4) 0.9409(4) 0.4686(2) 0.0486(12) Uani 1 d . . .
H43A H 1.1574 0.9994 0.4395 0.073 Uiso 1 calc . . GR
H43B H 1.2751 0.9004 0.4496 0.073 Uiso 1 calc . . GR
H43C H 1.2131 0.9702 0.5070 0.073 Uiso 1 calc . . GR
C45 C 1.2152(4) 0.7748(5) 0.5236(3) 0.087(2) Uani 1 d . . .
H45A H 1.1742 0.7338 0.5299 0.130 Uiso 1 calc . . GR
H45B H 1.2279 0.7967 0.5638 0.130 Uiso 1 calc . . GR
H45C H 1.2850 0.7305 0.5044 0.130 Uiso 1 calc . . GR
O28 O 0.6044(4) 0.9021(5) 0.0197(2) 0.0768(19) Uani 0.70 d . . .
H28D H 0.6308 0.8575 0.0516 0.115 Uiso 0.70 d . . R
H28E H 0.5345 0.9273 0.0185 0.115 Uiso 0.70 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 O12 1.900(2) . ?
Mo1 O14 1.709(2) . ?
Mo1 O1 2.375(2) . ?
Mo1 O7 1.989(2) . ?
Mo1 O6 2.296(2) . ?
Mo1 O13 1.698(2) . ?
Mo6 O24 1.710(2) . ?
Mo6 O4 2.241(2) . ?
Mo6 O1 2.288(2) . ?
Mo6 O7 1.861(2) . ?
Mo6 O8 2.095(2) . ?
Mo6 O23 1.698(2) . ?
Mo3 O17 1.706(2) . ?
Mo3 O3 2.285(2) . ?
Mo3 O10 1.952(2) . ?
Mo3 O18 1.703(2) . ?
Mo3 O11 1.929(2) . ?
Mo3 O5 2.373(2) . ?
Mo4 O9 1.989(2) . ?
Mo4 O19 1.697(2) . ?
Mo4 O10 1.897(2) . ?
Mo4 O20 1.707(2) . ?
Mo4 O2 2.364(2) . ?
Mo4 O5 2.308(2) . ?
Cr1 O4 1.990(2) . ?
Cr1 O1 1.962(2) . ?
Cr1 O3 1.968(2) . ?
Cr1 O6 1.960(2) . ?
Cr1 O2 1.968(2) . ?
Cr1 O5 1.977(2) . ?
Mo2 O12 1.951(2) . ?
Mo2 O3 2.316(2) . ?
Mo2 O15 1.704(2) . ?
Mo2 O16 1.706(2) . ?
Mo2 O6 2.306(2) . ?
Mo2 O11 1.931(2) . ?
Mo5 O9 1.857(2) . ?
Mo5 O4 2.256(2) . ?
Mo5 O22 1.705(2) . ?
Mo5 O8 2.084(2) . ?
Mo5 O21 1.699(2) . ?
Mo5 O2 2.306(2) . ?
O4 H4 0.9800 . ?
O1 C1 1.440(3) . ?
O3 H3 0.9800 . ?
O29 H29C 0.8589 . ?
O29 H29D 0.8593 . ?
O27 C37 1.233(4) . ?
O8 C2 1.450(4) . ?
O6 H6 0.9800 . ?
N4 C37 1.330(4) . ?
N4 C38 1.453(5) . ?
N4 C39 1.452(5) . ?
O2 C3 1.444(4) . ?
O5 H5 0.9800 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C4 1.528(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.516(5) . ?
C14 C15 1.523(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 N2 1.523(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.522(4) . ?
C6 C7 1.527(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 N2 1.518(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.521(5) . ?
N2 C17 1.517(4) . ?
N2 C9 1.517(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C4 1.537(4) . ?
C4 N1 1.541(4) . ?
C4 C3 1.530(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.517(5) . ?
C30 C29 1.513(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.505(5) . ?
N1 H1C 1.129(19) . ?
N1 H1D 1.15(5) . ?
N3 C33 1.511(4) . ?
N3 C25 1.525(4) . ?
N3 C21 1.517(4) . ?
N3 C29 1.521(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.513(5) . ?
C27 C26 1.528(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.517(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.515(4) . ?
N5 C40 1.463(4) . ?
N5 C42 1.460(5) . ?
N5 C41 1.325(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.524(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C37 H37 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.508(5) . ?
O26 C41 1.240(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.517(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.505(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.525(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.522(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 H41 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C7 1.524(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.522(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.525(5) . ?
O25 C44 1.250(5) . ?
N6 C44 1.324(5) . ?
N6 C43 1.449(5) . ?
N6 C45 1.431(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.494(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.515(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C11 1.512(6) . ?
C44 H44 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
O28 H28D 0.8488 . ?
O28 H28E 0.8487 . ?

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 O1 83.60(8) . . ?
O12 Mo1 O7 148.09(9) . . ?
O12 Mo1 O6 72.69(8) . . ?
O14 Mo1 O12 99.68(10) . . ?
O14 Mo1 O1 90.10(9) . . ?
O14 Mo1 O7 99.03(10) . . ?
O14 Mo1 O6 158.23(9) . . ?
O7 Mo1 O1 70.75(8) . . ?
O7 Mo1 O6 80.43(8) . . ?
O6 Mo1 O1 69.05(7) . . ?
O13 Mo1 O12 102.68(10) . . ?
O13 Mo1 O14 105.99(11) . . ?
O13 Mo1 O1 161.22(9) . . ?
O13 Mo1 O7 96.67(10) . . ?
O13 Mo1 O6 95.65(9) . . ?
O24 Mo6 O4 154.05(9) . . ?
O24 Mo6 O1 89.28(9) . . ?
O24 Mo6 O7 103.16(10) . . ?
O24 Mo6 O8 89.95(10) . . ?
O4 Mo6 O1 71.04(7) . . ?
O7 Mo6 O4 88.26(9) . . ?
O7 Mo6 O1 74.92(8) . . ?
O7 Mo6 O8 149.68(9) . . ?
O8 Mo6 O4 69.95(8) . . ?
O8 Mo6 O1 78.08(8) . . ?
O23 Mo6 O24 106.28(11) . . ?
O23 Mo6 O4 93.24(9) . . ?
O23 Mo6 O1 164.18(9) . . ?
O23 Mo6 O7 103.56(10) . . ?
O23 Mo6 O8 98.64(9) . . ?
O17 Mo3 O3 161.26(9) . . ?
O17 Mo3 O10 99.47(10) . . ?
O17 Mo3 O11 98.96(10) . . ?
O17 Mo3 O5 92.51(9) . . ?
O3 Mo3 O5 70.27(7) . . ?
O10 Mo3 O3 81.93(8) . . ?
O10 Mo3 O5 69.99(8) . . ?
O18 Mo3 O17 105.49(11) . . ?
O18 Mo3 O3 92.65(9) . . ?
O18 Mo3 O10 98.93(10) . . ?
O18 Mo3 O11 102.08(10) . . ?
O18 Mo3 O5 160.42(9) . . ?
O11 Mo3 O3 72.13(8) . . ?
O11 Mo3 O10 147.10(9) . . ?
O11 Mo3 O5 82.21(8) . . ?
O9 Mo4 O2 70.66(8) . . ?
O9 Mo4 O5 80.15(8) . . ?
O19 Mo4 O9 96.91(10) . . ?
O19 Mo4 O10 103.22(11) . . ?
O19 Mo4 O20 105.81(12) . . ?
O19 Mo4 O2 161.82(9) . . ?
O19 Mo4 O5 95.95(10) . . ?
O10 Mo4 O9 147.25(9) . . ?
O10 Mo4 O2 83.04(9) . . ?
O10 Mo4 O5 72.36(8) . . ?
O20 Mo4 O9 99.22(10) . . ?
O20 Mo4 O10 99.78(10) . . ?
O20 Mo4 O2 89.63(10) . . ?
O20 Mo4 O5 158.10(10) . . ?
O5 Mo4 O2 69.38(7) . . ?
O1 Cr1 O4 83.50(9) . . ?
O1 Cr1 O3 95.44(9) . . ?
O1 Cr1 O2 92.60(9) . . ?
O1 Cr1 O5 177.25(9) . . ?
O3 Cr1 O4 178.54(9) . . ?
O3 Cr1 O5 85.66(9) . . ?
O6 Cr1 O4 96.17(9) . . ?
O6 Cr1 O1 84.93(9) . . ?
O6 Cr1 O3 84.72(9) . . ?
O6 Cr1 O2 177.53(9) . . ?
O6 Cr1 O5 97.69(9) . . ?
O2 Cr1 O4 83.42(9) . . ?
O2 Cr1 O3 95.64(9) . . ?
O2 Cr1 O5 84.77(9) . . ?
O5 Cr1 O4 95.35(9) . . ?
O12 Mo2 O3 81.69(8) . . ?
O12 Mo2 O6 71.63(8) . . ?
O15 Mo2 O12 100.92(10) . . ?
O15 Mo2 O3 159.18(9) . . ?
O15 Mo2 O16 105.89(11) . . ?
O15 Mo2 O6 91.17(9) . . ?
O15 Mo2 O11 98.66(10) . . ?
O16 Mo2 O12 97.17(10) . . ?
O16 Mo2 O3 94.16(9) . . ?
O16 Mo2 O6 161.32(9) . . ?
O16 Mo2 O11 101.27(10) . . ?
O6 Mo2 O3 69.88(7) . . ?
O11 Mo2 O12 148.20(9) . . ?
O11 Mo2 O3 71.39(8) . . ?
O11 Mo2 O6 83.20(8) . . ?
O9 Mo5 O4 88.15(9) . . ?
O9 Mo5 O8 148.80(9) . . ?
O9 Mo5 O2 74.17(8) . . ?
O4 Mo5 O2 70.50(7) . . ?
O22 Mo5 O9 103.87(11) . . ?
O22 Mo5 O4 154.61(9) . . ?
O22 Mo5 O8 89.66(10) . . ?
O22 Mo5 O2 91.06(9) . . ?
O8 Mo5 O4 69.85(8) . . ?
O8 Mo5 O2 77.64(8) . . ?
O21 Mo5 O9 103.83(11) . . ?
O21 Mo5 O4 91.97(9) . . ?
O21 Mo5 O22 106.34(11) . . ?
O21 Mo5 O8 98.92(10) . . ?
O21 Mo5 O2 162.32(9) . . ?
Mo1 O12 Mo2 117.95(10) . . ?
Mo5 O9 Mo4 119.80(11) . . ?
Mo6 O4 Mo5 101.46(9) . . ?
Mo6 O4 H4 115.7 . . ?
Cr1 O4 Mo6 102.82(9) . . ?
Cr1 O4 Mo5 103.32(9) . . ?
Cr1 O4 H4 115.7 . . ?
Mo5 O4 H4 115.7 . . ?
Mo6 O1 Mo1 90.75(7) . . ?
Cr1 O1 Mo1 101.54(9) . . ?
Cr1 O1 Mo6 102.08(8) . . ?
C1 O1 Mo1 121.11(17) . . ?
C1 O1 Mo6 117.40(18) . . ?
C1 O1 Cr1 118.96(18) . . ?
Mo3 O3 Mo2 92.04(8) . . ?
Mo3 O3 H3 118.2 . . ?
Cr1 O3 Mo3 103.69(9) . . ?
Cr1 O3 Mo2 102.37(8) . . ?
Cr1 O3 H3 118.2 . . ?
Mo2 O3 H3 118.2 . . ?
H29C O29 H29D 106.3 . . ?
Mo6 O7 Mo1 119.06(10) . . ?
Mo4 O10 Mo3 120.97(11) . . ?
Mo5 O8 Mo6 112.84(9) . . ?
C2 O8 Mo6 120.57(18) . . ?
C2 O8 Mo5 119.63(18) . . ?
Mo1 O6 Mo2 91.61(7) . . ?
Mo1 O6 H6 117.9 . . ?
Cr1 O6 Mo1 104.40(9) . . ?
Cr1 O6 Mo2 102.99(9) . . ?
Cr1 O6 H6 117.9 . . ?
Mo2 O6 H6 117.9 . . ?
C37 N4 C38 121.3(3) . . ?
C37 N4 C39 120.8(3) . . ?
C39 N4 C38 117.8(3) . . ?
Mo3 O11 Mo2 118.11(11) . . ?
Cr1 O2 Mo4 101.98(9) . . ?
Cr1 O2 Mo5 102.25(8) . . ?
Mo5 O2 Mo4 90.89(7) . . ?
C3 O2 Mo4 120.46(17) . . ?
C3 O2 Cr1 118.20(17) . . ?
C3 O2 Mo5 118.33(18) . . ?
Mo3 O5 H5 118.9 . . ?
Mo4 O5 Mo3 91.38(7) . . ?
Mo4 O5 H5 118.9 . . ?
Cr1 O5 Mo3 100.35(8) . . ?
Cr1 O5 Mo4 103.70(9) . . ?
Cr1 O5 H5 118.9 . . ?
O8 C2 H2A 109.0 . . ?
O8 C2 H2B 109.0 . . ?
O8 C2 C4 113.1(3) . . ?
H2A C2 H2B 107.8 . . ?
C4 C2 H2A 109.0 . . ?
C4 C2 H2B 109.0 . . ?
H14A C14 H14B 108.2 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C13 C14 C15 109.4(3) . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C14 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C14 C13 N2 115.8(3) . . ?
H13A C13 H13B 107.4 . . ?
N2 C13 H13A 108.3 . . ?
N2 C13 H13B 108.3 . . ?
H6A C6 H6B 108.3 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C5 C6 C7 109.3(3) . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
N2 C5 C6 115.6(3) . . ?
N2 C5 H5A 108.4 . . ?
N2 C5 H5B 108.4 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 111.8(3) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C5 N2 C13 108.8(2) . . ?
C17 N2 C13 110.7(2) . . ?
C17 N2 C5 108.6(2) . . ?
C9 N2 C13 108.4(2) . . ?
C9 N2 C5 111.6(2) . . ?
C9 N2 C17 108.7(2) . . ?
O1 C1 H1A 108.9 . . ?
O1 C1 H1B 108.9 . . ?
O1 C1 C4 113.3(2) . . ?
H1A C1 H1B 107.7 . . ?
C4 C1 H1A 108.9 . . ?
C4 C1 H1B 108.9 . . ?
C2 C4 C1 111.0(3) . . ?
C2 C4 N1 108.3(3) . . ?
C2 C4 C3 111.4(3) . . ?
C1 C4 N1 106.8(3) . . ?
C3 C4 C1 112.5(3) . . ?
C3 C4 N1 106.6(3) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C29 C30 C31 111.0(3) . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 C30 112.1(3) . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C4 N1 H1C 110(2) . . ?
C4 N1 H1D 114(2) . . ?
H1C N1 H1D 105(3) . . ?
C33 N3 C25 107.4(2) . . ?
C33 N3 C21 108.6(3) . . ?
C33 N3 C29 111.6(2) . . ?
C21 N3 C25 111.0(2) . . ?
C21 N3 C29 109.2(3) . . ?
C29 N3 C25 109.0(2) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C28 C27 C26 112.6(3) . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
N3 C33 H33A 108.3 . . ?
N3 C33 H33B 108.3 . . ?
N3 C33 C34 115.9(3) . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
O2 C3 C4 112.7(2) . . ?
O2 C3 H3A 109.0 . . ?
O2 C3 H3B 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N2 C17 H17A 108.4 . . ?
N2 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 N2 115.6(3) . . ?
C18 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
C42 N5 C40 117.7(3) . . ?
C41 N5 C40 120.7(3) . . ?
C41 N5 C42 121.6(3) . . ?
N2 C9 H9A 108.5 . . ?
N2 C9 H9B 108.5 . . ?
N2 C9 C10 114.9(3) . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O27 C37 N4 125.9(3) . . ?
O27 C37 H37 117.0 . . ?
N4 C37 H37 117.0 . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C25 H25A 108.2 . . ?
N3 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 N3 116.3(3) . . ?
C26 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.9(3) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C25 C26 C27 109.9(3) . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N3 C21 H21A 108.5 . . ?
N3 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 N3 115.2(3) . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C30 C29 N3 116.1(3) . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
N3 C29 H29A 108.3 . . ?
N3 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 C35 110.5(3) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C42 H42A 109.5 . . ?
N5 C42 H42B 109.5 . . ?
N5 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C17 C18 C19 109.5(3) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C41 H41 117.4 . . ?
O26 C41 N5 125.2(3) . . ?
O26 C41 H41 117.4 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 C6 112.9(3) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.9(3) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C18 C19 C20 112.7(3) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C44 N6 C43 122.6(4) . . ?
C44 N6 C45 119.7(4) . . ?
C45 N6 C43 116.6(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 C22 112.7(4) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C34 113.0(3) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
O25 C44 N6 126.4(4) . . ?
O25 C44 H44 116.8 . . ?
N6 C44 H44 116.8 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 C10 113.1(3) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C43 H43A 109.5 . . ?
N6 C43 H43B 109.5 . . ?
N6 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N6 C45 H45A 109.5 . . ?
N6 C45 H45B 109.5 . . ?
N6 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H28D O28 H28E 110.0 . . ?

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 176.1(2) . . . . ?
Mo6 O1 C1 C4 66.8(3) . . . . ?
Mo6 O8 C2 C4 -73.2(3) . . . . ?
Mo4 O2 C3 C4 -174.68(19) . . . . ?
Cr1 O1 C1 C4 -57.0(3) . . . . ?
Cr1 O2 C3 C4 59.3(3) . . . . ?
Mo5 O8 C2 C4 75.5(3) . . . . ?
Mo5 O2 C3 C4 -65.0(3) . . . . ?
O12 Mo1 O1 Mo6 -174.20(8) . . . . ?
O12 Mo1 O1 Cr1 -71.71(10) . . . . ?
O12 Mo1 O1 C1 62.8(2) . . . . ?
O12 Mo1 O7 Mo6 57.5(2) . . . . ?
O12 Mo1 O6 Cr1 87.48(10) . . . . ?
O12 Mo1 O6 Mo2 -16.36(7) . . . . ?
O12 Mo2 O3 Mo3 179.36(8) . . . . ?
O12 Mo2 O3 Cr1 74.86(10) . . . . ?
O12 Mo2 O6 Mo1 16.03(7) . . . . ?
O12 Mo2 O6 Cr1 -89.15(10) . . . . ?
O12 Mo2 O11 Mo3 -56.0(2) . . . . ?
O24 Mo6 O4 Cr1 -48.1(2) . . . . ?
O24 Mo6 O4 Mo5 58.6(2) . . . . ?
O24 Mo6 O1 Mo1 -89.75(9) . . . . ?
O24 Mo6 O1 Cr1 168.29(10) . . . . ?
O24 Mo6 O1 C1 36.3(2) . . . . ?
O24 Mo6 O7 Mo1 66.20(14) . . . . ?
O24 Mo6 O8 Mo5 176.65(12) . . . . ?
O24 Mo6 O8 C2 -32.7(2) . . . . ?
O17 Mo3 O3 Cr1 23.0(3) . . . . ?
O17 Mo3 O3 Mo2 -80.3(3) . . . . ?
O17 Mo3 O10 Mo4 -68.19(14) . . . . ?
O17 Mo3 O11 Mo2 -174.34(12) . . . . ?
O17 Mo3 O5 Mo4 84.50(9) . . . . ?
O17 Mo3 O5 Cr1 -171.31(10) . . . . ?
O9 Mo4 O10 Mo3 -55.6(2) . . . . ?
O9 Mo4 O2 Cr1 -89.40(10) . . . . ?
O9 Mo4 O2 Mo5 13.32(7) . . . . ?
O9 Mo4 O2 C3 137.4(2) . . . . ?
O9 Mo4 O5 Mo3 176.85(9) . . . . ?
O9 Mo4 O5 Cr1 75.85(10) . . . . ?
O9 Mo5 O4 Mo6 -174.93(9) . . . . ?
O9 Mo5 O4 Cr1 -68.63(10) . . . . ?
O9 Mo5 O8 Mo6 67.76(19) . . . . ?
O9 Mo5 O8 C2 -83.2(3) . . . . ?
O9 Mo5 O2 Mo4 -14.01(8) . . . . ?
O9 Mo5 O2 Cr1 88.45(10) . . . . ?
O9 Mo5 O2 C3 -139.8(2) . . . . ?
O14 Mo1 O12 Mo2 -178.85(11) . . . . ?
O14 Mo1 O1 Mo6 86.07(9) . . . . ?
O14 Mo1 O1 Cr1 -171.44(10) . . . . ?
O14 Mo1 O1 C1 -37.0(2) . . . . ?
O14 Mo1 O7 Mo6 -67.80(14) . . . . ?
O14 Mo1 O6 Cr1 15.3(3) . . . . ?
O14 Mo1 O6 Mo2 -88.6(3) . . . . ?
O4 Mo6 O1 Mo1 107.48(8) . . . . ?
O4 Mo6 O1 Cr1 5.52(8) . . . . ?
O4 Mo6 O1 C1 -126.4(2) . . . . ?
O4 Mo6 O7 Mo1 -90.25(12) . . . . ?
O4 Mo6 O8 Mo5 -20.12(9) . . . . ?
O4 Mo6 O8 C2 130.6(2) . . . . ?
O4 Cr1 O1 Mo1 -99.20(9) . . . . ?
O4 Cr1 O1 Mo6 -5.92(8) . . . . ?
O4 Cr1 O1 C1 125.1(2) . . . . ?
O4 Cr1 O3 Mo3 135(3) . . . . ?
O4 Cr1 O3 Mo2 -129(3) . . . . ?
O4 Cr1 O6 Mo1 85.37(9) . . . . ?
O4 Cr1 O6 Mo2 -179.52(8) . . . . ?
O4 Cr1 O2 Mo4 99.24(9) . . . . ?
O4 Cr1 O2 Mo5 5.67(9) . . . . ?
O4 Cr1 O2 C3 -126.2(2) . . . . ?
O4 Cr1 O5 Mo3 179.81(8) . . . . ?
O4 Cr1 O5 Mo4 -86.19(9) . . . . ?
O4 Mo5 O9 Mo4 89.61(12) . . . . ?
O4 Mo5 O8 Mo6 20.00(9) . . . . ?
O4 Mo5 O8 C2 -131.0(2) . . . . ?
O4 Mo5 O2 Mo4 -107.73(8) . . . . ?
O4 Mo5 O2 Cr1 -5.27(8) . . . . ?
O4 Mo5 O2 C3 126.5(2) . . . . ?
O1 Mo1 O12 Mo2 92.14(11) . . . . ?
O1 Mo1 O7 Mo6 19.12(11) . . . . ?
O1 Mo1 O6 Cr1 -2.20(8) . . . . ?
O1 Mo1 O6 Mo2 -106.04(8) . . . . ?
O1 Mo6 O4 Cr1 -5.46(8) . . . . ?
O1 Mo6 O4 Mo5 101.23(9) . . . . ?
O1 Mo6 O7 Mo1 -19.42(11) . . . . ?
O1 Mo6 O8 Mo5 -94.08(11) . . . . ?
O1 Mo6 O8 C2 56.6(2) . . . . ?
O1 Cr1 O4 Mo6 6.06(8) . . . . ?
O1 Cr1 O4 Mo5 -99.21(9) . . . . ?
O1 Cr1 O3 Mo3 178.78(8) . . . . ?
O1 Cr1 O3 Mo2 -86.00(9) . . . . ?
O1 Cr1 O6 Mo1 2.49(9) . . . . ?
O1 Cr1 O6 Mo2 97.60(9) . . . . ?
O1 Cr1 O2 Mo4 -177.62(8) . . . . ?
O1 Cr1 O2 Mo5 88.81(9) . . . . ?
O1 Cr1 O2 C3 -43.1(2) . . . . ?
O1 Cr1 O5 Mo3 -115.0(18) . . . . ?
O1 Cr1 O5 Mo4 -21.0(19) . . . . ?
O1 C1 C4 C2 -62.1(4) . . . . ?
O1 C1 C4 N1 180.0(3) . . . . ?
O1 C1 C4 C3 63.4(3) . . . . ?
O3 Mo3 O10 Mo4 92.90(13) . . . . ?
O3 Mo3 O11 Mo2 22.63(11) . . . . ?
O3 Mo3 O5 Mo4 -103.06(8) . . . . ?
O3 Mo3 O5 Cr1 1.13(7) . . . . ?
O3 Cr1 O4 Mo6 50(3) . . . . ?
O3 Cr1 O4 Mo5 -56(3) . . . . ?
O3 Cr1 O1 Mo1 81.81(9) . . . . ?
O3 Cr1 O1 Mo6 175.09(8) . . . . ?
O3 Cr1 O1 C1 -53.9(2) . . . . ?
O3 Cr1 O6 Mo1 -93.47(9) . . . . ?
O3 Cr1 O6 Mo2 1.63(9) . . . . ?
O3 Cr1 O2 Mo4 -81.88(9) . . . . ?
O3 Cr1 O2 Mo5 -175.46(9) . . . . ?
O3 Cr1 O2 C3 52.7(2) . . . . ?
O3 Cr1 O5 Mo3 -1.24(8) . . . . ?
O3 Cr1 O5 Mo4 92.76(9) . . . . ?
O3 Mo2 O12 Mo1 -93.65(11) . . . . ?
O3 Mo2 O6 Mo1 103.70(8) . . . . ?
O3 Mo2 O6 Cr1 -1.47(8) . . . . ?
O3 Mo2 O11 Mo3 -22.42(10) . . . . ?
O19 Mo4 O9 Mo5 174.40(13) . . . . ?
O19 Mo4 O10 Mo3 70.78(15) . . . . ?
O19 Mo4 O2 Cr1 -40.7(4) . . . . ?
O19 Mo4 O2 Mo5 62.0(3) . . . . ?
O19 Mo4 O2 C3 -174.0(3) . . . . ?
O19 Mo4 O5 Mo3 -87.14(10) . . . . ?
O19 Mo4 O5 Cr1 171.86(11) . . . . ?
O15 Mo2 O12 Mo1 65.40(13) . . . . ?
O15 Mo2 O3 Mo3 80.5(3) . . . . ?
O15 Mo2 O3 Cr1 -24.0(3) . . . . ?
O15 Mo2 O6 Mo1 -85.09(9) . . . . ?
O15 Mo2 O6 Cr1 169.73(10) . . . . ?
O15 Mo2 O11 Mo3 176.43(13) . . . . ?
O16 Mo2 O12 Mo1 173.17(11) . . . . ?
O16 Mo2 O3 Mo3 -83.99(9) . . . . ?
O16 Mo2 O3 Cr1 171.51(10) . . . . ?
O16 Mo2 O6 Mo1 71.1(3) . . . . ?
O16 Mo2 O6 Cr1 -34.0(3) . . . . ?
O16 Mo2 O11 Mo3 68.21(14) . . . . ?
O7 Mo1 O12 Mo2 56.0(2) . . . . ?
O7 Mo1 O1 Mo6 -13.47(8) . . . . ?
O7 Mo1 O1 Cr1 89.02(10) . . . . ?
O7 Mo1 O1 C1 -136.5(2) . . . . ?
O7 Mo1 O6 Cr1 -75.13(10) . . . . ?
O7 Mo1 O6 Mo2 -178.98(8) . . . . ?
O7 Mo6 O4 Cr1 69.19(10) . . . . ?
O7 Mo6 O4 Mo5 175.88(9) . . . . ?
O7 Mo6 O1 Mo1 14.09(8) . . . . ?
O7 Mo6 O1 Cr1 -87.88(10) . . . . ?
O7 Mo6 O1 C1 140.2(2) . . . . ?
O7 Mo6 O8 Mo5 -66.7(2) . . . . ?
O7 Mo6 O8 C2 84.0(3) . . . . ?
O10 Mo3 O3 Cr1 -72.71(9) . . . . ?
O10 Mo3 O3 Mo2 -175.97(8) . . . . ?
O10 Mo3 O11 Mo2 62.3(2) . . . . ?
O10 Mo3 O5 Mo4 -14.67(8) . . . . ?
O10 Mo3 O5 Cr1 89.53(10) . . . . ?
O10 Mo4 O9 Mo5 -57.7(2) . . . . ?
O10 Mo4 O2 Cr1 70.79(9) . . . . ?
O10 Mo4 O2 Mo5 173.51(8) . . . . ?
O10 Mo4 O2 C3 -62.5(2) . . . . ?
O10 Mo4 O5 Mo3 14.88(8) . . . . ?
O10 Mo4 O5 Cr1 -86.12(11) . . . . ?
O22 Mo5 O9 Mo4 -67.76(14) . . . . ?
O22 Mo5 O4 Mo6 -55.5(3) . . . . ?
O22 Mo5 O4 Cr1 50.8(3) . . . . ?
O22 Mo5 O8 Mo6 -175.32(12) . . . . ?
O22 Mo5 O8 C2 33.7(2) . . . . ?
O22 Mo5 O2 Mo4 90.10(10) . . . . ?
O22 Mo5 O2 Cr1 -167.43(11) . . . . ?
O22 Mo5 O2 C3 -35.7(2) . . . . ?
O8 Mo6 O4 Cr1 -89.30(10) . . . . ?
O8 Mo6 O4 Mo5 17.39(8) . . . . ?
O8 Mo6 O1 Mo1 -179.85(8) . . . . ?
O8 Mo6 O1 Cr1 78.19(9) . . . . ?
O8 Mo6 O1 C1 -53.78(19) . . . . ?
O8 Mo6 O7 Mo1 -47.2(2) . . . . ?
O8 Mo5 O9 Mo4 45.5(2) . . . . ?
O8 Mo5 O4 Mo6 -17.49(8) . . . . ?
O8 Mo5 O4 Cr1 88.80(10) . . . . ?
O8 Mo5 O2 Mo4 179.52(8) . . . . ?
O8 Mo5 O2 Cr1 -78.02(9) . . . . ?
O8 Mo5 O2 C3 53.77(19) . . . . ?
O8 C2 C4 C1 62.4(4) . . . . ?
O8 C2 C4 N1 179.3(3) . . . . ?
O8 C2 C4 C3 -63.8(3) . . . . ?
O6 Mo1 O12 Mo2 22.14(10) . . . . ?
O6 Mo1 O1 Mo6 -100.32(8) . . . . ?
O6 Mo1 O1 Cr1 2.17(8) . . . . ?
O6 Mo1 O1 C1 136.6(2) . . . . ?
O6 Mo1 O7 Mo6 90.14(12) . . . . ?
O6 Cr1 O4 Mo6 -78.10(9) . . . . ?
O6 Cr1 O4 Mo5 176.63(9) . . . . ?
O6 Cr1 O1 Mo1 -2.38(8) . . . . ?
O6 Cr1 O1 Mo6 90.90(9) . . . . ?
O6 Cr1 O1 C1 -138.1(2) . . . . ?
O6 Cr1 O3 Mo3 -96.85(9) . . . . ?
O6 Cr1 O3 Mo2 -1.62(9) . . . . ?
O6 Cr1 O2 Mo4 180(100) . . . . ?
O6 Cr1 O2 Mo5 86(2) . . . . ?
O6 Cr1 O2 C3 -46(2) . . . . ?
O6 Cr1 O5 Mo3 82.83(9) . . . . ?
O6 Cr1 O5 Mo4 176.83(9) . . . . ?
O6 Mo2 O12 Mo1 -22.18(10) . . . . ?
O6 Mo2 O3 Mo3 105.96(8) . . . . ?
O6 Mo2 O3 Cr1 1.46(8) . . . . ?
O6 Mo2 O11 Mo3 -93.42(12) . . . . ?
O18 Mo3 O3 Cr1 -171.35(10) . . . . ?
O18 Mo3 O3 Mo2 85.38(9) . . . . ?
O18 Mo3 O10 Mo4 -175.66(13) . . . . ?
O18 Mo3 O11 Mo2 -66.26(14) . . . . ?
O18 Mo3 O5 Mo4 -72.6(3) . . . . ?
O18 Mo3 O5 Cr1 31.6(3) . . . . ?
O20 Mo4 O9 Mo5 67.08(14) . . . . ?
O20 Mo4 O10 Mo3 179.72(14) . . . . ?
O20 Mo4 O2 Cr1 170.69(11) . . . . ?
O20 Mo4 O2 Mo5 -86.58(9) . . . . ?
O20 Mo4 O2 C3 37.4(2) . . . . ?
O20 Mo4 O5 Mo3 86.6(3) . . . . ?
O20 Mo4 O5 Cr1 -14.4(3) . . . . ?
O13 Mo1 O12 Mo2 -69.90(13) . . . . ?
O13 Mo1 O1 Mo6 -63.3(3) . . . . ?
O13 Mo1 O1 Cr1 39.2(3) . . . . ?
O13 Mo1 O1 C1 173.6(3) . . . . ?
O13 Mo1 O7 Mo6 -175.22(13) . . . . ?
O13 Mo1 O6 Cr1 -170.97(10) . . . . ?
O13 Mo1 O6 Mo2 85.18(9) . . . . ?
O11 Mo3 O3 Cr1 86.81(10) . . . . ?
O11 Mo3 O3 Mo2 -16.45(8) . . . . ?
O11 Mo3 O10 Mo4 55.1(2) . . . . ?
O11 Mo3 O5 Mo4 -176.79(9) . . . . ?
O11 Mo3 O5 Cr1 -72.60(9) . . . . ?
O11 Mo2 O12 Mo1 -61.6(2) . . . . ?
O11 Mo2 O3 Mo3 16.51(8) . . . . ?
O11 Mo2 O3 Cr1 -87.99(10) . . . . ?
O11 Mo2 O6 Mo1 176.33(8) . . . . ?
O11 Mo2 O6 Cr1 71.15(10) . . . . ?
O21 Mo5 O9 Mo4 -178.82(12) . . . . ?
O21 Mo5 O4 Mo6 81.29(11) . . . . ?
O21 Mo5 O4 Cr1 -172.41(11) . . . . ?
O21 Mo5 O8 Mo6 -68.83(12) . . . . ?
O21 Mo5 O8 C2 140.2(2) . . . . ?
O21 Mo5 O2 Mo4 -99.9(3) . . . . ?
O21 Mo5 O2 Cr1 2.5(4) . . . . ?
O21 Mo5 O2 C3 134.3(3) . . . . ?
O2 Mo4 O9 Mo5 -19.26(10) . . . . ?
O2 Mo4 O10 Mo3 -91.87(13) . . . . ?
O2 Mo4 O5 Mo3 103.95(8) . . . . ?
O2 Mo4 O5 Cr1 2.94(8) . . . . ?
O2 Cr1 O4 Mo6 99.45(9) . . . . ?
O2 Cr1 O4 Mo5 -5.82(9) . . . . ?
O2 Cr1 O1 Mo1 177.73(8) . . . . ?
O2 Cr1 O1 Mo6 -88.99(9) . . . . ?
O2 Cr1 O1 C1 42.0(2) . . . . ?
O2 Cr1 O3 Mo3 85.61(9) . . . . ?
O2 Cr1 O3 Mo2 -179.17(9) . . . . ?
O2 Cr1 O6 Mo1 5(2) . . . . ?
O2 Cr1 O6 Mo2 100(2) . . . . ?
O2 Cr1 O5 Mo3 -97.32(9) . . . . ?
O2 Cr1 O5 Mo4 -3.32(9) . . . . ?
O2 Mo5 O9 Mo4 19.36(10) . . . . ?
O2 Mo5 O4 Mo6 -101.07(9) . . . . ?
O2 Mo5 O4 Cr1 5.23(8) . . . . ?
O2 Mo5 O8 Mo6 93.52(10) . . . . ?
O2 Mo5 O8 C2 -57.5(2) . . . . ?
O5 Mo3 O3 Cr1 -1.15(8) . . . . ?
O5 Mo3 O3 Mo2 -104.41(8) . . . . ?
O5 Mo3 O10 Mo4 21.04(11) . . . . ?
O5 Mo3 O11 Mo2 94.34(12) . . . . ?
O5 Mo4 O9 Mo5 -90.73(12) . . . . ?
O5 Mo4 O10 Mo3 -21.35(11) . . . . ?
O5 Mo4 O2 Cr1 -2.93(8) . . . . ?
O5 Mo4 O2 Mo5 99.79(8) . . . . ?
O5 Mo4 O2 C3 -136.2(2) . . . . ?
O5 Cr1 O4 Mo6 -176.46(8) . . . . ?
O5 Cr1 O4 Mo5 78.28(9) . . . . ?
O5 Cr1 O1 Mo1 -164.6(18) . . . . ?
O5 Cr1 O1 Mo6 -71.3(18) . . . . ?
O5 Cr1 O1 C1 59.7(19) . . . . ?
O5 Cr1 O3 Mo3 1.31(9) . . . . ?
O5 Cr1 O3 Mo2 96.53(9) . . . . ?
O5 Cr1 O6 Mo1 -178.35(9) . . . . ?
O5 Cr1 O6 Mo2 -83.25(9) . . . . ?
O5 Cr1 O2 Mo4 3.22(8) . . . . ?
O5 Cr1 O2 Mo5 -90.35(9) . . . . ?
O5 Cr1 O2 C3 137.8(2) . . . . ?
O23 Mo6 O4 Cr1 172.68(10) . . . . ?
O23 Mo6 O4 Mo5 -80.63(10) . . . . ?
O23 Mo6 O1 Mo1 100.6(3) . . . . ?
O23 Mo6 O1 Cr1 -1.3(4) . . . . ?
O23 Mo6 O1 C1 -133.3(3) . . . . ?
O23 Mo6 O7 Mo1 176.84(12) . . . . ?
O23 Mo6 O8 Mo5 70.19(12) . . . . ?
O23 Mo6 O8 C2 -139.1(2) . . . . ?
C2 C4 C3 O2 60.7(3) . . . . ?
C14 C13 N2 C5 -171.8(3) . . . . ?
C14 C13 N2 C17 -52.6(3) . . . . ?
C14 C13 N2 C9 66.6(3) . . . . ?
C13 C14 C15 C16 -178.2(3) . . . . ?
C13 N2 C17 C18 -54.2(4) . . . . ?
C13 N2 C9 C10 168.8(3) . . . . ?
C6 C5 N2 C13 -62.4(3) . . . . ?
C6 C5 N2 C17 177.0(2) . . . . ?
C6 C5 N2 C9 57.2(3) . . . . ?
C5 C6 C7 C8 -176.4(3) . . . . ?
C5 N2 C17 C18 65.2(3) . . . . ?
C5 N2 C9 C10 49.0(3) . . . . ?
C15 C14 C13 N2 -178.7(2) . . . . ?
N2 C17 C18 C19 174.5(3) . . . . ?
N2 C9 C10 C11 173.8(3) . . . . ?
C1 C4 C3 O2 -64.6(3) . . . . ?
C31 C30 C29 N3 178.9(3) . . . . ?
N1 C4 C3 O2 178.6(3) . . . . ?
N3 C33 C34 C35 157.5(3) . . . . ?
N3 C25 C26 C27 176.7(3) . . . . ?
N3 C21 C22 C23 -175.6(3) . . . . ?
C33 N3 C25 C26 -69.1(3) . . . . ?
C33 N3 C21 C22 175.8(3) . . . . ?
C33 N3 C29 C30 -46.6(4) . . . . ?
C33 C34 C35 C36 165.5(3) . . . . ?
C17 N2 C9 C10 -70.8(3) . . . . ?
C17 C18 C19 C20 -176.3(3) . . . . ?
C9 N2 C17 C18 -173.2(3) . . . . ?
C9 C10 C11 C12 66.7(4) . . . . ?
C28 C27 C26 C25 172.4(3) . . . . ?
C40 N5 C41 O26 0.1(6) . . . . ?
C25 N3 C33 C34 178.3(3) . . . . ?
C25 N3 C21 C22 57.9(4) . . . . ?
C25 N3 C29 C30 71.9(3) . . . . ?
C21 N3 C33 C34 58.2(4) . . . . ?
C21 N3 C25 C26 49.4(4) . . . . ?
C21 N3 C29 C30 -166.6(3) . . . . ?
C21 C22 C23 C24 -178.9(3) . . . . ?
C29 C30 C31 C32 -177.4(3) . . . . ?
C29 N3 C33 C34 -62.3(4) . . . . ?
C29 N3 C25 C26 169.8(3) . . . . ?
C29 N3 C21 C22 -62.3(4) . . . . ?
C38 N4 C37 O27 1.5(6) . . . . ?
C42 N5 C41 O26 178.0(3) . . . . ?
C39 N4 C37 O27 179.9(3) . . . . ?
C7 C6 C5 N2 -171.2(3) . . . . ?
C43 N6 C44 O25 170.3(4) . . . . ?
C45 N6 C44 O25 2.3(7) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound4
_audit_block_doi                 10.5517/cc146zjv
_database_code_depnum_ccdc_archive 'CCDC 1049397'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5CC02947C 2015
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;
_audit_creation_date             2015-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C5 H13 Cr Mo6 O25, 2(C16 H36 N), 3(C3 H7 N O), H2 O'
_chemical_formula_sum            'C46 H108 Cr Mo6 N5 O28'
_chemical_formula_weight         1807.00
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.6865(8)
_cell_length_b                   13.7366(8)
_cell_length_c                   21.5248(9)
_cell_angle_alpha                86.727(4)
_cell_angle_beta                 83.692(4)
_cell_angle_gamma                62.304(6)
_cell_volume                     3561.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.688
_cell_measurement_theta_min      0.555
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.7061
_exptl_absorpt_correction_T_min  0.5745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1854
_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  0.0258
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30186
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.97
_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'
_reflns_number_gt                11643
_reflns_number_total             13961
_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         1.012
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         13961
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.061
_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)+(0.0211P)²+7.9358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0807
_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. Others
 Fixed Uiso: H18A(0.021) H18B(0.021) H20A(0.025) H20B(0.025) H19A(0.023)
 H19B(0.023) H22A(0.028) H22B(0.028) H10A(0.024) H10B(0.024) H23A(0.035)
 H23B(0.035) H5A(0.034) H5B(0.034) H8A(0.03) H8B(0.03) H6A(0.022) H6B(0.022)
 H25(0.136) H3A(0.027) H3B(0.027) H15A(0.032) H15B(0.032) H24A(0.044)
 H24B(0.044) H7A(0.027) H7B(0.027) H14A(0.027) H14B(0.027) H21A(0.045)
 H21B(0.045) H21C(0.045) H2A(0.022) H2B(0.022) H1A(0.024) H1B(0.024) H55(0.044)
 H25A(0.072) H25B(0.072) H25C(0.072) H30A(0.036) H30B(0.036) H9A(0.053)
 H9B(0.053) H9C(0.053) H33A(0.063) H33B(0.063) H33C(0.063) H16A(0.053)
 H16B(0.053) H31A(0.033) H31B(0.033) H32A(0.037) H32B(0.037) H17A(0.075)
 H17B(0.075) H17C(0.075) H26A(0.059) H26B(0.059) H42A(0.031) H42B(0.031)
 H56A(0.075) H56B(0.075) H56C(0.075) H45A(0.031) H45B(0.031) H27A(0.09)
 H27B(0.09) H11A(0.035) H11B(0.035) H50(0.035) H51A(0.057) H51B(0.057)
 H51C(0.057) H52A(0.051) H52B(0.051) H52C(0.051) H47A(0.075) H47B(0.075)
 H47C(0.075) H13A(0.062) H13B(0.062) H13C(0.062) H12A(0.068) H12B(0.068)
 H44A(0.039) H44B(0.039) H44C(0.039) H46(0.063) H40A(0.031) H40B(0.031)
 H28A(0.126) H28B(0.126) H29A(0.154) H29B(0.154) H29C(0.154) H53A(0.094)
 H53B(0.094) H53C(0.094) H49A(0.105) H49B(0.105) H49C(0.105) H29D(0.105)
 H29E(0.105) H37A(0.055) H37B(0.055) H37C(0.055) H43A(0.044) H43B(0.044)
 H39A(0.044) H39B(0.044) H54A(0.094) H54B(0.094) H54C(0.094) H48A(0.105)
 H48B(0.105) H48C(0.105) H38A(0.044) H38B(0.044)
 Fixed X: H5(0.6236) H4(0.6161) H2(0.3572) H6(0.4355) H18A(0.9698)
 H18B(1.0192) H20A(0.998) H20B(1.0595) H19A(0.8359) H19B(0.8945) H22A(-0.0313)
 H22B(0.0169) H10A(0.803) H10B(0.7314) H23A(0.097) H23B(0.1471) H5A(0.4809)
 H5B(0.3817) H8A(0.9674) H8B(1.0853) H6A(0.8884) H6B(1.0002) H25(0.3657)
 H3A(0.598) H3B(0.4975) H15A(0.9709) H15B(0.9625) H24A(-0.0778) H24B(-0.0203)
 H7A(0.9117) H7B(1.0294) H14A(0.7855) H14B(0.7842) H21A(0.938) H21B(1.0019)
 H21C(0.8787) H2A(0.3236) H2B(0.3192) H1A(0.4831) H1B(0.5887) H55(0.4378)
 H25A(0.086) H25B(-0.0397) H25C(0.0342) H30A(-0.0161) H30B(0.0955) H9A(1.118)
 H9B(1.0902) H9C(0.9997) H33A(-0.0158) H33B(-0.1113) H33C(-0.1306) H16A(0.823)
 H16B(0.8218) H31A(-0.0388) H31B(0.0787) H32A(-0.0979) H32B(0.0186)
 H17A(0.9169) H17B(0.9974) H17C(1.0016) H26A(0.1999) H26B(0.1965) H42A(0.1944)
 H42B(0.2631) H56A(0.3119) H56B(0.2826) H56C(0.2068) H45A(0.2932) H45B(0.2382)
 H27A(0.0155) H27B(0.018) H11A(0.6673) H11B(0.7385) H50(0.4023) H51A(0.3387)
 H51B(0.3599) H51C(0.2447) H52A(0.314) H52B(0.4355) H52C(0.4104) H47A(0.1745)
 H47B(0.2803) H47C(0.2267) H13A(0.4992) H13B(0.464) H13C(0.5619) H12A(0.6374)
 H12B(0.5632) H44A(0.3322) H44B(0.3402) H44C(0.4478) H46(0.3777) H40A(0.4368)
 H40B(0.4286) H28A(0.0513) H28B(0.1642) H29A(0.2295) H29B(0.1146) H29C(0.189)
 H53A(0.269) H53B(0.3326) H53C(0.3985) H49A(0.3408) H49B(0.4462) H49C(0.4065)
 H37A(0.4917) H37B(0.5251) H37C(0.4562) H43A(0.3105) H43B(0.3773) H39A(0.2767)
 H39B(0.3575) H54A(0.2147) H54B(0.246) H54C(0.3169) H48A(0.2204) H48B(0.317)
 H48C(0.343) H38A(0.2364) H38B(0.1706)
 Fixed Y: H5(0.1186) H4(0.3283) H2(0.4315) H6(0.2983) H18A(-0.3391) H18B(-
 0.4256) H20A(-0.1981) H20B(-0.287) H19A(-0.2165) H19B(-0.3023) H22A(-0.026)
 H22B(-0.1098) H10A(-0.2942) H10B(-0.2666) H23A(-0.1547) H23B(-0.2389)
 H5A(0.1591) H5B(0.2703) H8A(-0.6292) H8B(-0.6593) H6A(-0.55) H6B(-0.5668)
 H25(0.0819) H3A(0.0243) H3B(0.0108) H15A(-0.4967) H15B(-0.5958) H24A(-0.1533)
 H24B(-0.2457) H7A(-0.4398) H7B(-0.471) H14A(-0.4804) H14B(-0.3811) H21A(-
 0.1679) H21B(-0.1125) H21C(-0.0788) H2A(0.1781) H2B(0.2943) H1A(0.3143)
 H1B(0.2104) H55(0.0834) H25A(-0.3667) H25B(-0.319) H25C(-0.2743) H30A(0.116)
 H30B(0.1031) H9A(-0.5684) H9B(-0.66) H9C(-0.5365) H33A(0.0909) H33B(0.212)
 H33C(0.1151) H16A(-0.5778) H16B(-0.4728) H31A(0.0201) H31B(-0.0069)
 H32A(0.2105) H32B(0.1811) H17A(-0.6194) H17B(-0.6868) H17C(-0.5825) H26A(-
 0.0684) H26B(0.0328) H42A(-0.1509) H42B(-0.1708) H56A(0.0272) H56B(0.0278)
 H56C(0.1267) H45A(-0.0159) H45B(-0.0135) H27A(0.041) H27B(0.1424) H11A(-
 0.3928) H11B(-0.4191) H50(0.5105) H51A(0.6932) H51B(0.6061) H51C(0.6631)
 H52A(0.4413) H52B(0.4129) H52C(0.3879) H47A(0.6186) H47B(0.525) H47C(0.4988)
 H13A(-0.3296) H13B(-0.2197) H13C(-0.3293) H12A(-0.2324) H12B(-0.2119) H44A(-
 0.1654) H44B(-0.2571) H44C(-0.2648) H46(0.5619) H40A(-0.1182) H40B(-0.2014)
 H28A(0.1551) H28B(0.1214) H29A(-0.0593) H29B(-0.0315) H29C(0.0166)
 H53A(0.2366) H53B(0.1151) H53C(0.1795) H49A(0.6931) H49B(0.6037) H49C(0.5756)
 H37A(-0.2226) H37B(-0.2298) H37C(-0.1148) H43A(-0.1677) H43B(-0.2668) H39A(-
 0.0425) H39B(-0.1347) H54A(0.275) H54B(0.236) H54C(0.2788) H48A(0.7471)
 H48B(0.7236) H48C(0.6966) H38A(-0.1978) H38B(-0.1493)
 Fixed Z: H5(0.1764) H4(0.1738) H2(0.3261) H6(0.138) H18A(0.239) H18B(0.1852)
 H20A(0.1764) H20B(0.1241) H19A(0.173) H19B(0.1188) H22A(0.3205) H22B(0.2654)
 H10A(0.2956) H10B(0.2392) H23A(0.3844) H23B(0.3289) H5A(0.4894) H5B(0.4719)
 H8A(0.3739) H8B(0.34) H6A(0.2791) H6B(0.2424) H25(0.4795) H3A(0.4125)
 H3B(0.3938) H15A(0.1134) H15B(0.1492) H24A(0.3787) H24B(0.3282) H7A(0.3523)
 H7B(0.3174) H14A(0.1927) H14B(0.1528) H21A(0.0526) H21B(0.0794) H21C(0.1049)
 H2A(0.3656) H2B(0.3635) H1A(0.3933) H1B(0.4129) H55(0.0808) H25A(0.401)
 H25B(0.4256) H25C(0.4517) H30A(0.2642) H30B(0.2291) H9A(0.4176) H9B(0.4482)
 H9C(0.4512) H33A(0.0542) H33B(0.06) H33C(0.0904) H16A(0.0896) H16B(0.0565)
 H31A(0.1874) H31B(0.1538) H32A(0.1667) H32B(0.1312) H17A(-0.0105) H17B(0.0401)
 H17C(0.0092) H26A(0.3542) H26B(0.3156) H42A(0.2103) H42B(0.2675) H56A(0.0684)
 H56B(0) H56C(0.0444) H45A(0.232) H45B(0.1711) H27A(0.3946) H27B(0.3584)
 H11A(0.2777) H11B(0.3347) H50(-0.1004) H51A(0.0167) H51B(0.0707) H51C(0.0431)
 H52A(0.0285) H52B(0.0401) H52C(-0.0248) H47A(0.5362) H47B(0.5633) H47C(0.51)
 H13A(0.3618) H13B(0.3969) H13C(0.4185) H12A(0.3637) H12B(0.3093) H44A(0.0944)
 H44B(0.1435) H44C(0.1051) H46(0.3953) H40A(0.158) H40B(0.2087) H28A(0.4583)
 H28B(0.4175) H29A(0.4514) H29B(0.4885) H29C(0.5103) H53A(-0.0584) H53B(-
 0.0822) H53C(-0.0716) H49A(0.5195) H49B(0.4817) H49C(0.5483) H37A(0.08)
 H37B(0.1481) H37C(0.1173) H43A(0.1142) H43B(0.1579) H39A(0.1911) H39B(0.2336)
 H54A(0.0223) H54B(-0.0474) H54C(-0.0162) H48A(0.5027) H48B(0.4499)
 H48C(0.5198) H38A(0.2636) H38B(0.2051)
;
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.49153(5) 0.27519(4) 0.25118(2) 0.01128(11) Uani 1 1 d . . .
Mo2 Mo 0.72275(3) 0.06070(2) 0.289423(14) 0.01563(8) Uani 1 1 d . . .
Mo1 Mo 0.49953(3) 0.02960(2) 0.248899(14) 0.01541(7) Uani 1 1 d . . .
Mo4 Mo 0.47927(3) 0.52437(3) 0.246731(15) 0.01672(8) Uani 1 1 d . . .
Mo5 Mo 0.26727(3) 0.49661(2) 0.206223(14) 0.01505(7) Uani 1 1 d . . .
Mo3 Mo 0.70298(3) 0.31122(3) 0.291883(15) 0.01714(8) Uani 1 1 d . . .
Mo6 Mo 0.27123(3) 0.25100(2) 0.211882(14) 0.01512(7) Uani 1 1 d . . .
O13 O 0.5966(2) -0.0842(2) 0.20938(12) 0.0218(6) Uani 1 1 d . . .
O5 O 0.59493(19) 0.12403(18) 0.22053(11) 0.0139(5) Uani 1 1 d . . .
H5 H 0.6236 0.1186 0.1764 0.037(13) Uiso 1 1 calc R . .
O21 O 0.1788(2) 0.6100(2) 0.24843(12) 0.0211(6) Uani 1 1 d . . .
O14 O 0.4223(2) -0.0133(2) 0.30005(12) 0.0207(6) Uani 1 1 d . . .
O20 O 0.3867(2) 0.6367(2) 0.28945(12) 0.0232(6) Uani 1 1 d . . .
O16 O 0.7656(2) 0.0361(2) 0.36278(12) 0.0231(6) Uani 1 1 d . . .
O3 O 0.40205(19) 0.20448(18) 0.28827(10) 0.0124(5) Uani 1 1 d . . .
O4 O 0.5845(2) 0.34330(19) 0.21738(11) 0.0162(5) Uani 1 1 d . . .
H4 H 0.6161 0.3283 0.1738 0.044(14) Uiso 1 1 calc R . .
O2 O 0.38806(19) 0.42367(19) 0.28231(11) 0.0139(5) Uani 1 1 d . . .
H2 H 0.3572 0.4315 0.3261 0.052(15) Uiso 1 1 calc R . .
O7 O 0.5923(2) 0.02452(19) 0.32088(11) 0.0169(5) Uani 1 1 d . . .
O24 O 0.2149(2) 0.2743(2) 0.14268(12) 0.0277(7) Uani 1 1 d . . .
O1 O 0.58432(19) 0.22968(19) 0.32138(11) 0.0147(5) Uani 1 1 d . . .
O23 O 0.1984(2) 0.2006(2) 0.26131(12) 0.0239(6) Uani 1 1 d . . .
O6 O 0.3988(2) 0.31399(19) 0.18061(11) 0.0149(5) Uani 1 1 d . . .
H6 H 0.4355 0.2983 0.1380 0.042(13) Uiso 1 1 calc R . .
O15 O 0.8060(2) -0.0557(2) 0.24823(12) 0.0217(6) Uani 1 1 d . . .
O11 O 0.2150(2) 0.39369(19) 0.24460(11) 0.0159(5) Uani 1 1 d . . .
O10 O 0.3911(2) 0.5259(2) 0.18213(11) 0.0197(6) Uani 1 1 d . . .
O19 O 0.5655(2) 0.5644(2) 0.20189(13) 0.0243(6) Uani 1 1 d . . .
O12 O 0.4042(2) 0.10958(19) 0.18853(11) 0.0163(5) Uani 1 1 d . . .
O8 O 0.7702(2) 0.1612(2) 0.25571(11) 0.0181(5) Uani 1 1 d . . .
O22 O 0.2153(2) 0.5156(2) 0.13569(12) 0.0222(6) Uani 1 1 d . . .
O18 O 0.7841(2) 0.3571(2) 0.24724(13) 0.0271(6) Uani 1 1 d . . .
O9 O 0.5720(2) 0.4439(2) 0.31371(12) 0.0196(6) Uani 1 1 d . . .
O17 O 0.7562(2) 0.2764(2) 0.36234(12) 0.0267(6) Uani 1 1 d . . .
N1 N 0.8729(2) -0.4133(2) 0.22851(13) 0.0159(6) Uani 1 1 d . . .
C18 C 0.9512(3) -0.3664(3) 0.20389(17) 0.0174(8) Uani 1 1 d . . .
H18A H 0.9698 -0.3391 0.2390 0.021 Uiso 1 1 calc R . .
H18B H 1.0192 -0.4256 0.1852 0.021 Uiso 1 1 calc R . .
N2 N 0.1139(3) -0.0371(3) 0.27744(15) 0.0245(7) Uani 1 1 d DU . .
C20 C 0.9881(3) -0.2281(3) 0.13920(17) 0.0206(8) Uani 1 1 d . . .
H20A H 0.9980 -0.1981 0.1764 0.025 Uiso 1 1 calc R . .
H20B H 1.0595 -0.2870 0.1241 0.025 Uiso 1 1 calc R . .
C19 C 0.9065(3) -0.2745(3) 0.15609(17) 0.0188(8) Uani 1 1 d . . .
H19A H 0.8359 -0.2165 0.1730 0.023 Uiso 1 1 calc R . .
H19B H 0.8945 -0.3023 0.1188 0.023 Uiso 1 1 calc R . .
C22 C 0.0363(3) -0.0847(3) 0.30114(18) 0.0231(9) Uani 1 1 d . A .
H22A H -0.0313 -0.0260 0.3205 0.028 Uiso 1 1 calc R . .
H22B H 0.0169 -0.1098 0.2654 0.028 Uiso 1 1 calc R . .
C10 C 0.7746(3) -0.3251(3) 0.26722(17) 0.0200(8) Uani 1 1 d . . .
H10A H 0.8030 -0.2942 0.2956 0.024 Uiso 1 1 calc R . .
H10B H 0.7314 -0.2666 0.2392 0.024 Uiso 1 1 calc R . .
C23 C 0.0798(4) -0.1785(3) 0.34734(18) 0.0288(10) Uani 1 1 d . . .
H23A H 0.0970 -0.1547 0.3844 0.035 Uiso 1 1 calc R A .
H23B H 0.1471 -0.2389 0.3289 0.035 Uiso 1 1 calc R . .
C5 C 0.4185(4) 0.1917(4) 0.46430(17) 0.0283(9) Uani 1 1 d D . .
H5A H 0.4809 0.1591 0.4894 0.034 Uiso 1 1 calc R . .
H5B H 0.3817 0.2703 0.4719 0.034 Uiso 1 1 calc R . .
C8 C 1.0229(3) -0.6038(3) 0.36509(17) 0.0246(9) Uani 1 1 d . . .
H8A H 0.9674 -0.6292 0.3739 0.030 Uiso 1 1 calc R . .
H8B H 1.0853 -0.6593 0.3400 0.030 Uiso 1 1 calc R . .
C6 C 0.9357(3) -0.5154(3) 0.26798(17) 0.0184(8) Uani 1 1 d . . .
H6A H 0.8884 -0.5500 0.2791 0.022 Uiso 1 1 calc R . .
H6B H 1.0002 -0.5668 0.2424 0.022 Uiso 1 1 calc R . .
O25 O 0.3382(4) 0.1473(4) 0.4881(2) 0.0907(15) Uani 1 1 d D . .
H25 H 0.3657 0.0819 0.4795 0.136 Uiso 1 1 calc R . .
C4 C 0.4650(3) 0.1732(3) 0.39459(17) 0.0202(8) Uani 1 1 d . . .
C3 C 0.5407(3) 0.0501(3) 0.38399(16) 0.0224(8) Uani 1 1 d . . .
H3A H 0.5980 0.0243 0.4125 0.027 Uiso 1 1 calc R . .
H3B H 0.4975 0.0108 0.3938 0.027 Uiso 1 1 calc R . .
C15 C 0.9204(4) -0.5260(3) 0.12871(18) 0.0267(9) Uani 1 1 d . . .
H15A H 0.9709 -0.4967 0.1134 0.032 Uiso 1 1 calc R . .
H15B H 0.9625 -0.5958 0.1492 0.032 Uiso 1 1 calc R . .
C24 C -0.0086(4) -0.2165(4) 0.3651(2) 0.0363(11) Uani 1 1 d . A .
H24A H -0.0778 -0.1533 0.3787 0.044 Uiso 1 1 calc R . .
H24B H -0.0203 -0.2457 0.3282 0.044 Uiso 1 1 calc R . .
C7 C 0.9739(3) -0.4960(3) 0.32759(17) 0.0224(8) Uani 1 1 d . . .
H7A H 0.9117 -0.4398 0.3523 0.027 Uiso 1 1 calc R . .
H7B H 1.0294 -0.4710 0.3174 0.027 Uiso 1 1 calc R . .
C14 C 0.8312(3) -0.4469(3) 0.17517(17) 0.0224(8) Uani 1 1 d . . .
H14A H 0.7855 -0.4804 0.1927 0.027 Uiso 1 1 calc R . .
H14B H 0.7842 -0.3811 0.1528 0.027 Uiso 1 1 calc R . .
C21 C 0.9480(4) -0.1386(3) 0.08946(19) 0.0299(10) Uani 1 1 d . . .
H21A H 0.9380 -0.1679 0.0526 0.045 Uiso 1 1 calc R . .
H21B H 1.0019 -0.1125 0.0794 0.045 Uiso 1 1 calc R . .
H21C H 0.8787 -0.0788 0.1049 0.045 Uiso 1 1 calc R . .
C2 C 0.3667(3) 0.2171(3) 0.35450(16) 0.0182(8) Uani 1 1 d . . .
H2A H 0.3236 0.1781 0.3656 0.022 Uiso 1 1 calc R . .
H2B H 0.3192 0.2943 0.3635 0.022 Uiso 1 1 calc R . .
C1 C 0.5321(3) 0.2375(3) 0.38386(16) 0.0197(8) Uani 1 1 d . . .
H1A H 0.4831 0.3143 0.3933 0.024 Uiso 1 1 calc R . .
H1B H 0.5887 0.2104 0.4129 0.024 Uiso 1 1 calc R . .
C55 C 0.4237(4) 0.1260(4) 0.0445(2) 0.0370(11) Uani 1 1 d . A .
H55 H 0.4378 0.0834 0.0808 0.044 Uiso 1 1 calc R . .
C25 C 0.0206(5) -0.3017(4) 0.4153(2) 0.0480(13) Uani 1 1 d . . .
H25A H 0.0860 -0.3667 0.4010 0.072 Uiso 1 1 calc R A .
H25B H -0.0397 -0.3190 0.4256 0.072 Uiso 1 1 calc R . .
H25C H 0.0342 -0.2743 0.4517 0.072 Uiso 1 1 calc R . .
C30 C 0.0497(4) 0.0664(3) 0.23864(19) 0.0298(10) Uani 1 1 d . A .
H30A H -0.0161 0.1160 0.2642 0.036 Uiso 1 1 calc R . .
H30B H 0.0955 0.1031 0.2291 0.036 Uiso 1 1 calc R . .
C9 C 1.0612(4) -0.5910(4) 0.42613(19) 0.0356(11) Uani 1 1 d . . .
H9A H 1.1180 -0.5684 0.4176 0.053 Uiso 1 1 calc R . .
H9B H 1.0902 -0.6600 0.4482 0.053 Uiso 1 1 calc R . .
H9C H 0.9997 -0.5365 0.4512 0.053 Uiso 1 1 calc R . .
C33 C -0.0773(4) 0.1421(4) 0.0809(2) 0.0420(12) Uani 1 1 d . . .
H33A H -0.0158 0.0909 0.0542 0.063 Uiso 1 1 calc R . .
H33B H -0.1113 0.2120 0.0600 0.063 Uiso 1 1 calc R . .
H33C H -0.1306 0.1151 0.0904 0.063 Uiso 1 1 calc R . .
N5 N 0.3469(4) 0.1265(3) 0.0116(2) 0.0480(11) Uani 1 1 d . . .
C16 C 0.8692(4) -0.5437(4) 0.0743(2) 0.0438(13) Uani 1 1 d . . .
H16A H 0.8230 -0.5778 0.0896 0.053 Uiso 1 1 calc R . .
H16B H 0.8218 -0.4728 0.0565 0.053 Uiso 1 1 calc R . .
C31 C 0.0148(4) 0.0478(3) 0.17840(18) 0.0273(9) Uani 1 1 d . . .
H31A H -0.0388 0.0201 0.1874 0.033 Uiso 1 1 calc R A .
H31B H 0.0787 -0.0069 0.1538 0.033 Uiso 1 1 calc R . .
C32 C -0.0363(4) 0.1553(3) 0.14111(19) 0.0309(10) Uani 1 1 d . A .
H32A H -0.0979 0.2105 0.1667 0.037 Uiso 1 1 calc R . .
H32B H 0.0186 0.1811 0.1312 0.037 Uiso 1 1 calc R . .
C17 C 0.9540(5) -0.6145(4) 0.0237(2) 0.0501(14) Uani 1 1 d . . .
H17A H 0.9169 -0.6194 -0.0105 0.075 Uiso 1 1 calc R . .
H17B H 0.9974 -0.6868 0.0401 0.075 Uiso 1 1 calc R . .
H17C H 1.0016 -0.5825 0.0092 0.075 Uiso 1 1 calc R . .
C26 C 0.1520(5) -0.0025(5) 0.3322(2) 0.0488(15) Uani 1 1 d . A .
H26A H 0.1999 -0.0684 0.3542 0.059 Uiso 1 1 calc R . .
H26B H 0.1965 0.0328 0.3156 0.059 Uiso 1 1 calc R . .
C42 C 0.2151(7) -0.1147(7) 0.2399(4) 0.0257(9) Uani 0.617(4) 1 d PDU A 1
H42A H 0.1944 -0.1509 0.2103 0.031 Uiso 0.617(4) 1 calc PR A 1
H42B H 0.2631 -0.1708 0.2675 0.031 Uiso 0.617(4) 1 calc PR A 1
O26 O 0.4776(4) 0.1756(4) 0.0321(3) 0.0944(18) Uani 1 1 d . . .
C56 C 0.2817(5) 0.0726(4) 0.0328(2) 0.0497(13) Uani 1 1 d . A .
H56A H 0.3119 0.0272 0.0684 0.075 Uiso 1 1 calc R . .
H56B H 0.2826 0.0278 0.0000 0.075 Uiso 1 1 calc R . .
H56C H 0.2068 0.1267 0.0444 0.075 Uiso 1 1 calc R . .
C45 C 0.2801(4) -0.0606(5) 0.2040(3) 0.0257(9) Uani 0.617(4) 1 d PD A 1
H45A H 0.2932 -0.0159 0.2320 0.031 Uiso 0.617(4) 1 calc PR A 1
H45B H 0.2382 -0.0135 0.1711 0.031 Uiso 0.617(4) 1 calc PR A 1
C27 C 0.0631(6) 0.0735(5) 0.3790(2) 0.075(2) Uani 1 1 d . . .
H27A H 0.0155 0.0410 0.3946 0.090 Uiso 1 1 calc R A .
H27B H 0.0180 0.1424 0.3584 0.090 Uiso 1 1 calc R . .
O28 O 0.3034(2) 0.4809(2) 0.40205(12) 0.0265(6) Uani 1 1 d . . .
O27 O 0.3584(2) 0.6606(2) -0.09496(13) 0.0310(7) Uani 1 1 d . . .
O29 O 0.6474(3) 0.1318(3) 0.09925(15) 0.0456(9) Uani 1 1 d D . .
N4 N 0.3631(3) 0.5477(3) -0.01277(15) 0.0279(8) Uani 1 1 d . . .
C11 C 0.6975(3) -0.3623(4) 0.30523(19) 0.0293(9) Uani 1 1 d . . .
H11A H 0.6673 -0.3928 0.2777 0.035 Uiso 1 1 calc R . .
H11B H 0.7385 -0.4191 0.3347 0.035 Uiso 1 1 calc R . .
N3 N 0.3103(4) 0.5779(4) 0.48108(19) 0.0583(14) Uani 1 1 d . . .
C50 C 0.3769(3) 0.5687(4) -0.07268(19) 0.0288(9) Uani 1 1 d . . .
H50 H 0.4023 0.5105 -0.1004 0.035 Uiso 1 1 calc R . .
C51 C 0.3232(4) 0.6350(4) 0.0334(2) 0.0377(11) Uani 1 1 d . . .
H51A H 0.3387 0.6932 0.0167 0.057 Uiso 1 1 calc R . .
H51B H 0.3599 0.6061 0.0707 0.057 Uiso 1 1 calc R . .
H51C H 0.2447 0.6631 0.0431 0.057 Uiso 1 1 calc R . .
C52 C 0.3824(4) 0.4380(4) 0.0097(2) 0.0337(10) Uani 1 1 d . . .
H52A H 0.3140 0.4413 0.0285 0.051 Uiso 1 1 calc R . .
H52B H 0.4355 0.4129 0.0401 0.051 Uiso 1 1 calc R . .
H52C H 0.4104 0.3879 -0.0248 0.051 Uiso 1 1 calc R . .
C47 C 0.2426(5) 0.5531(5) 0.5262(2) 0.0497(14) Uani 1 1 d . A .
H47A H 0.1745 0.6186 0.5362 0.075 Uiso 1 1 calc R . .
H47B H 0.2803 0.5250 0.5633 0.075 Uiso 1 1 calc R . .
H47C H 0.2267 0.4988 0.5100 0.075 Uiso 1 1 calc R . .
C13 C 0.5255(4) -0.2881(4) 0.3831(2) 0.0412(12) Uani 1 1 d . . .
H13A H 0.4992 -0.3296 0.3618 0.062 Uiso 1 1 calc R . .
H13B H 0.4640 -0.2197 0.3969 0.062 Uiso 1 1 calc R . .
H13C H 0.5619 -0.3293 0.4185 0.062 Uiso 1 1 calc R . .
C12 C 0.6047(4) -0.2658(4) 0.3399(3) 0.0568(16) Uani 1 1 d . . .
H12A H 0.6374 -0.2324 0.3637 0.068 Uiso 1 1 calc R . .
H12B H 0.5632 -0.2119 0.3093 0.068 Uiso 1 1 calc R . .
C44 C 0.3764(6) -0.2156(6) 0.1250(3) 0.0257(9) Uani 0.617(4) 1 d PD A 1
H44A H 0.3322 -0.1654 0.0944 0.039 Uiso 0.617(4) 1 calc PR A 1
H44B H 0.3402 -0.2571 0.1435 0.039 Uiso 0.617(4) 1 calc PR A 1
H44C H 0.4478 -0.2648 0.1051 0.039 Uiso 0.617(4) 1 calc PR A 1
C46 C 0.3337(5) 0.5400(5) 0.4225(2) 0.0523(15) Uani 1 1 d . A .
H46 H 0.3777 0.5619 0.3953 0.063 Uiso 1 1 calc R . .
C40 C 0.3907(4) -0.1511(5) 0.1757(3) 0.0257(9) Uani 0.617(4) 1 d PD A 1
H40A H 0.4368 -0.1182 0.1580 0.031 Uiso 0.617(4) 1 calc PR A 1
H40B H 0.4286 -0.2014 0.2087 0.031 Uiso 0.617(4) 1 calc PR A 1
C28 C 0.1105(8) 0.0964(7) 0.4334(3) 0.105(3) Uani 1 1 d . A .
H28A H 0.0513 0.1551 0.4583 0.126 Uiso 1 1 calc R . .
H28B H 0.1642 0.1214 0.4175 0.126 Uiso 1 1 calc R . .
C29 C 0.1660(7) -0.0036(7) 0.4747(3) 0.103(3) Uani 1 1 d . . .
H29A H 0.2295 -0.0593 0.4514 0.154 Uiso 1 1 calc R A .
H29B H 0.1146 -0.0315 0.4885 0.154 Uiso 1 1 calc R . .
H29C H 0.1890 0.0166 0.5103 0.154 Uiso 1 1 calc R . .
C53 C 0.3357(8) 0.1684(9) -0.0566(4) 0.063(2) Uani 0.617(4) 1 d P A 1
H53A H 0.2690 0.2366 -0.0584 0.094 Uiso 0.617(4) 1 calc PR A 1
H53B H 0.3326 0.1151 -0.0822 0.094 Uiso 0.617(4) 1 calc PR A 1
H53C H 0.3985 0.1795 -0.0716 0.094 Uiso 0.617(4) 1 calc PR A 1
C49 C 0.3826(10) 0.6161(10) 0.5103(4) 0.070(3) Uani 0.617(4) 1 d P A 1
H49A H 0.3408 0.6931 0.5195 0.105 Uiso 0.617(4) 1 calc PR A 1
H49B H 0.4462 0.6037 0.4817 0.105 Uiso 0.617(4) 1 calc PR A 1
H49C H 0.4065 0.5756 0.5483 0.105 Uiso 0.617(4) 1 calc PR A 1
H29D H 0.585(3) 0.154(5) 0.085(3) 0.105 Uiso 1 1 d D . .
H29E H 0.662(5) 0.186(3) 0.095(3) 0.105 Uiso 1 1 d D . .
C37 C 0.4685(8) -0.1895(10) 0.1206(5) 0.0367(16) Uani 0.383(4) 1 d PD A 2
H37A H 0.4917 -0.2226 0.0800 0.055 Uiso 0.383(4) 1 calc PR A 2
H37B H 0.5251 -0.2298 0.1481 0.055 Uiso 0.383(4) 1 calc PR A 2
H37C H 0.4562 -0.1148 0.1173 0.055 Uiso 0.383(4) 1 calc PR A 2
C43 C 0.3610(8) -0.1917(11) 0.1467(5) 0.0367(16) Uani 0.383(4) 1 d PD A 2
H43A H 0.3105 -0.1677 0.1142 0.044 Uiso 0.383(4) 1 calc PR A 2
H43B H 0.3773 -0.2668 0.1579 0.044 Uiso 0.383(4) 1 calc PR A 2
C39 C 0.3034(9) -0.1187(10) 0.2040(5) 0.0367(16) Uani 0.383(4) 1 d PD A 2
H39A H 0.2767 -0.0425 0.1911 0.044 Uiso 0.383(4) 1 calc PR A 2
H39B H 0.3575 -0.1347 0.2336 0.044 Uiso 0.383(4) 1 calc PR A 2
C54 C 0.2749(13) 0.2388(14) -0.0092(7) 0.063(2) Uani 0.383(4) 1 d P A 2
H54A H 0.2147 0.2750 0.0223 0.094 Uiso 0.383(4) 1 calc PR A 2
H54B H 0.2460 0.2360 -0.0474 0.094 Uiso 0.383(4) 1 calc PR A 2
H54C H 0.3169 0.2788 -0.0162 0.094 Uiso 0.383(4) 1 calc PR A 2
C48 C 0.2963(16) 0.6982(16) 0.4892(7) 0.070(3) Uani 0.383(4) 1 d P A 2
H48A H 0.2204 0.7471 0.5027 0.105 Uiso 0.383(4) 1 calc PR A 2
H48B H 0.3170 0.7236 0.4499 0.105 Uiso 0.383(4) 1 calc PR A 2
H48C H 0.3430 0.6966 0.5198 0.105 Uiso 0.383(4) 1 calc PR A 2
C38 C 0.2061(10) -0.1333(12) 0.2369(7) 0.0367(16) Uani 0.383(4) 1 d PDU A 2
H38A H 0.2364 -0.1978 0.2636 0.044 Uiso 0.383(4) 1 calc PR A 2
H38B H 0.1706 -0.1493 0.2051 0.044 Uiso 0.383(4) 1 calc PR A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O5 1.992(2) . ?
Cr1 O3 1.971(2) . ?
Cr1 O4 1.962(2) . ?
Cr1 O2 1.969(2) . ?
Cr1 O1 1.965(2) . ?
Cr1 O6 1.976(2) . ?
Mo2 O5 2.242(2) . ?
Mo2 O16 1.706(2) . ?
Mo2 O7 2.100(3) . ?
Mo2 O1 2.293(2) . ?
Mo2 O15 1.699(2) . ?
Mo2 O8 1.862(3) . ?
Mo1 O13 1.705(3) . ?
Mo1 O5 2.252(2) . ?
Mo1 O14 1.711(3) . ?
Mo1 O3 2.296(2) . ?
Mo1 O7 2.087(2) . ?
Mo1 O12 1.864(2) . ?
Mo4 O20 1.709(3) . ?
Mo4 O4 2.304(2) . ?
Mo4 O2 2.309(2) . ?
Mo4 O10 1.932(2) . ?
Mo4 O19 1.709(3) . ?
Mo4 O9 1.957(2) . ?
Mo5 O21 1.698(2) . ?
Mo5 O2 2.299(2) . ?
Mo5 O6 2.362(2) . ?
Mo5 O11 1.967(2) . ?
Mo5 O10 1.928(3) . ?
Mo5 O22 1.703(2) . ?
Mo3 O4 2.285(2) . ?
Mo3 O1 2.383(2) . ?
Mo3 O8 1.991(2) . ?
Mo3 O18 1.703(3) . ?
Mo3 O9 1.905(2) . ?
Mo3 O17 1.702(3) . ?
Mo6 O3 2.404(2) . ?
Mo6 O24 1.699(2) . ?
Mo6 O23 1.712(3) . ?
Mo6 O6 2.309(2) . ?
Mo6 O11 1.889(2) . ?
Mo6 O12 1.990(2) . ?
O5 H5 0.9800 . ?
O3 C2 1.447(4) . ?
O4 H4 0.9800 . ?
O2 H2 0.9800 . ?
O7 C3 1.443(4) . ?
O1 C1 1.437(4) . ?
O6 H6 0.9800 . ?
N1 C18 1.524(4) . ?
N1 C10 1.525(5) . ?
N1 C6 1.526(4) . ?
N1 C14 1.518(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.516(5) . ?
N2 C22 1.517(5) . ?
N2 C30 1.535(5) . ?
N2 C26 1.523(5) . ?
N2 C42 1.479(8) . ?
N2 C38 1.562(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.527(5) . ?
C20 C21 1.520(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.508(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.519(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.530(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 O25 1.519(6) . ?
C5 C4 1.551(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.534(5) . ?
C8 C9 1.515(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.518(5) . ?
O25 H25 0.8200 . ?
C4 C3 1.533(5) . ?
C4 C2 1.535(5) . ?
C4 C1 1.536(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.515(5) . ?
C15 C16 1.514(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.488(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C55 H55 0.9300 . ?
C55 N5 1.329(6) . ?
C55 O26 1.217(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.504(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C32 1.519(6) . ?
N5 C56 1.427(6) . ?
N5 C53 1.543(9) . ?
N5 C54 1.469(15) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.508(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.530(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.501(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C45 1.529(2) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C40 1.530(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.513(7) . ?
O28 C46 1.192(5) . ?
O27 C50 1.244(5) . ?
O29 H29D 0.858(10) . ?
O29 H29E 0.855(10) . ?
N4 C50 1.318(5) . ?
N4 C51 1.460(5) . ?
N4 C52 1.467(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.506(6) . ?
N3 C47 1.406(6) . ?
N3 C46 1.339(6) . ?
N3 C49 1.520(9) . ?
N3 C48 1.591(17) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C12 1.479(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C40 1.528(2) . ?
C46 H46 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.514(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C43 1.530(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C39 1.529(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.530(2) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 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
O3 Cr1 O5 83.35(10) . . ?
O3 Cr1 O6 85.66(10) . . ?
O4 Cr1 O5 96.30(10) . . ?
O4 Cr1 O3 177.49(10) . . ?
O4 Cr1 O2 84.55(10) . . ?
O4 Cr1 O1 85.08(10) . . ?
O4 Cr1 O6 96.84(10) . . ?
O2 Cr1 O5 179.13(11) . . ?
O2 Cr1 O3 95.80(10) . . ?
O2 Cr1 O6 85.60(10) . . ?
O1 Cr1 O5 83.42(9) . . ?
O1 Cr1 O3 92.41(10) . . ?
O1 Cr1 O2 96.45(10) . . ?
O1 Cr1 O6 177.33(10) . . ?
O6 Cr1 O5 94.51(10) . . ?
O5 Mo2 O1 70.99(8) . . ?
O16 Mo2 O5 154.18(11) . . ?
O16 Mo2 O7 89.82(11) . . ?
O16 Mo2 O1 89.54(10) . . ?
O16 Mo2 O8 103.72(12) . . ?
O7 Mo2 O5 70.07(9) . . ?
O7 Mo2 O1 78.01(9) . . ?
O15 Mo2 O5 93.50(10) . . ?
O15 Mo2 O16 105.86(12) . . ?
O15 Mo2 O7 98.93(11) . . ?
O15 Mo2 O1 164.37(10) . . ?
O15 Mo2 O8 103.39(12) . . ?
O8 Mo2 O5 87.77(9) . . ?
O8 Mo2 O7 149.39(10) . . ?
O8 Mo2 O1 74.83(10) . . ?
O13 Mo1 O5 92.10(11) . . ?
O13 Mo1 O14 106.46(12) . . ?
O13 Mo1 O3 162.83(11) . . ?
O13 Mo1 O7 98.32(10) . . ?
O13 Mo1 O12 103.18(11) . . ?
O5 Mo1 O3 70.80(8) . . ?
O14 Mo1 O5 154.67(10) . . ?
O14 Mo1 O3 90.35(10) . . ?
O14 Mo1 O7 89.88(11) . . ?
O14 Mo1 O12 104.05(11) . . ?
O7 Mo1 O5 70.10(9) . . ?
O7 Mo1 O3 77.80(9) . . ?
O12 Mo1 O5 87.80(10) . . ?
O12 Mo1 O3 75.32(9) . . ?
O12 Mo1 O7 149.65(10) . . ?
O20 Mo4 O4 159.95(11) . . ?
O20 Mo4 O2 92.44(11) . . ?
O20 Mo4 O10 101.27(11) . . ?
O20 Mo4 O19 106.17(13) . . ?
O20 Mo4 O9 97.40(11) . . ?
O4 Mo4 O2 69.95(8) . . ?
O10 Mo4 O4 82.79(9) . . ?
O10 Mo4 O2 72.01(9) . . ?
O10 Mo4 O9 148.48(10) . . ?
O19 Mo4 O4 92.51(11) . . ?
O19 Mo4 O2 160.51(11) . . ?
O19 Mo4 O10 98.12(12) . . ?
O19 Mo4 O9 100.77(11) . . ?
O9 Mo4 O4 71.43(9) . . ?
O9 Mo4 O2 82.09(9) . . ?
O21 Mo5 O2 93.99(10) . . ?
O21 Mo5 O6 161.25(10) . . ?
O21 Mo5 O11 98.41(12) . . ?
O21 Mo5 O10 102.05(11) . . ?
O21 Mo5 O22 105.34(12) . . ?
O2 Mo5 O6 70.18(8) . . ?
O11 Mo5 O2 81.41(9) . . ?
O11 Mo5 O6 70.03(9) . . ?
O10 Mo5 O2 72.31(9) . . ?
O10 Mo5 O6 83.11(9) . . ?
O10 Mo5 O11 147.53(10) . . ?
O22 Mo5 O2 160.26(11) . . ?
O22 Mo5 O6 91.40(10) . . ?
O22 Mo5 O11 99.33(11) . . ?
O22 Mo5 O10 99.22(12) . . ?
O4 Mo3 O1 69.30(8) . . ?
O8 Mo3 O4 80.68(9) . . ?
O8 Mo3 O1 70.60(9) . . ?
O18 Mo3 O4 94.94(11) . . ?
O18 Mo3 O1 161.12(11) . . ?
O18 Mo3 O8 97.32(12) . . ?
O18 Mo3 O9 102.70(12) . . ?
O9 Mo3 O4 72.74(9) . . ?
O9 Mo3 O1 83.00(9) . . ?
O9 Mo3 O8 147.78(10) . . ?
O17 Mo3 O4 159.06(12) . . ?
O17 Mo3 O1 90.54(11) . . ?
O17 Mo3 O8 98.38(11) . . ?
O17 Mo3 O18 105.90(14) . . ?
O17 Mo3 O9 100.04(12) . . ?
O24 Mo6 O3 162.17(11) . . ?
O24 Mo6 O23 105.67(13) . . ?
O24 Mo6 O6 96.34(12) . . ?
O24 Mo6 O11 103.22(11) . . ?
O24 Mo6 O12 96.94(11) . . ?
O23 Mo6 O3 89.28(11) . . ?
O23 Mo6 O6 157.92(10) . . ?
O23 Mo6 O11 100.29(11) . . ?
O23 Mo6 O12 98.77(11) . . ?
O6 Mo6 O3 69.36(8) . . ?
O11 Mo6 O3 83.10(9) . . ?
O11 Mo6 O6 72.50(9) . . ?
O11 Mo6 O12 147.22(10) . . ?
O12 Mo6 O3 70.70(8) . . ?
O12 Mo6 O6 79.87(9) . . ?
Cr1 O5 Mo2 102.99(9) . . ?
Cr1 O5 Mo1 103.09(10) . . ?
Cr1 O5 H5 115.7 . . ?
Mo2 O5 Mo1 101.57(9) . . ?
Mo2 O5 H5 115.7 . . ?
Mo1 O5 H5 115.7 . . ?
Cr1 O3 Mo1 102.20(10) . . ?
Cr1 O3 Mo6 100.81(9) . . ?
Mo1 O3 Mo6 90.15(7) . . ?
C2 O3 Cr1 118.8(2) . . ?
C2 O3 Mo1 118.22(19) . . ?
C2 O3 Mo6 121.40(19) . . ?
Cr1 O4 Mo4 102.94(11) . . ?
Cr1 O4 Mo3 104.56(10) . . ?
Cr1 O4 H4 117.8 . . ?
Mo4 O4 H4 117.8 . . ?
Mo3 O4 Mo4 91.94(8) . . ?
Mo3 O4 H4 117.8 . . ?
Cr1 O2 Mo4 102.55(10) . . ?
Cr1 O2 Mo5 103.29(10) . . ?
Cr1 O2 H2 118.3 . . ?
Mo4 O2 H2 118.3 . . ?
Mo5 O2 Mo4 91.77(8) . . ?
Mo5 O2 H2 118.3 . . ?
Mo1 O7 Mo2 112.46(11) . . ?
C3 O7 Mo2 120.4(2) . . ?
C3 O7 Mo1 120.0(2) . . ?
Cr1 O1 Mo2 102.04(9) . . ?
Cr1 O1 Mo3 100.98(10) . . ?
Mo2 O1 Mo3 90.70(9) . . ?
C1 O1 Cr1 118.7(2) . . ?
C1 O1 Mo2 117.3(2) . . ?
C1 O1 Mo3 122.00(19) . . ?
Cr1 O6 Mo5 100.89(10) . . ?
Cr1 O6 Mo6 103.99(10) . . ?
Cr1 O6 H6 118.6 . . ?
Mo5 O6 H6 118.6 . . ?
Mo6 O6 Mo5 91.44(9) . . ?
Mo6 O6 H6 118.6 . . ?
Mo6 O11 Mo5 120.31(13) . . ?
Mo5 O10 Mo4 117.98(13) . . ?
Mo1 O12 Mo6 119.43(12) . . ?
Mo2 O8 Mo3 119.39(13) . . ?
Mo3 O9 Mo4 117.38(12) . . ?
C18 N1 C10 108.3(3) . . ?
C18 N1 C6 108.8(3) . . ?
C10 N1 C6 111.2(3) . . ?
C14 N1 C18 111.0(3) . . ?
C14 N1 C10 109.3(3) . . ?
C14 N1 C6 108.2(3) . . ?
N1 C18 H18A 108.4 . . ?
N1 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 N1 115.3(3) . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C22 N2 C30 108.5(3) . . ?
C22 N2 C26 110.1(3) . . ?
C22 N2 C38 101.8(5) . . ?
C30 N2 C38 112.7(7) . . ?
C26 N2 C30 107.5(3) . . ?
C26 N2 C38 115.9(7) . . ?
C42 N2 C22 113.9(4) . . ?
C42 N2 C30 109.8(4) . . ?
C42 N2 C26 106.8(5) . . ?
C42 N2 C38 12.6(5) . . ?
H20A C20 H20B 107.9 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C21 C20 C19 111.8(3) . . ?
C18 C19 C20 110.4(3) . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N2 C22 H22A 108.2 . . ?
N2 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 N2 116.4(3) . . ?
C23 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
N1 C10 H10A 108.2 . . ?
N1 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 N1 116.2(3) . . ?
C11 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
C22 C23 C24 108.9(3) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H5A C5 H5B 107.2 . . ?
O25 C5 H5A 107.8 . . ?
O25 C5 H5B 107.9 . . ?
O25 C5 C4 117.9(4) . . ?
C4 C5 H5A 107.8 . . ?
C4 C5 H5B 107.8 . . ?
H8A C8 H8B 107.8 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C9 C8 C7 112.4(3) . . ?
N1 C6 H6A 108.3 . . ?
N1 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 N1 115.9(3) . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
C5 O25 H25 109.5 . . ?
C3 C4 C5 108.9(3) . . ?
C3 C4 C2 111.4(3) . . ?
C3 C4 C1 110.5(3) . . ?
C2 C4 C5 108.3(3) . . ?
C2 C4 C1 112.5(3) . . ?
C1 C4 C5 105.1(3) . . ?
O7 C3 C4 113.3(3) . . ?
O7 C3 H3A 108.9 . . ?
O7 C3 H3B 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
H15A C15 H15B 108.1 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C16 C15 C14 110.5(4) . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 C23 113.8(4) . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C6 C7 C8 109.1(3) . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N1 C14 H14A 108.4 . . ?
N1 C14 H14B 108.4 . . ?
C15 C14 N1 115.4(3) . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C2 C4 112.3(3) . . ?
O3 C2 H2A 109.1 . . ?
O3 C2 H2B 109.1 . . ?
C4 C2 H2A 109.1 . . ?
C4 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
O1 C1 C4 114.1(3) . . ?
O1 C1 H1A 108.7 . . ?
O1 C1 H1B 108.7 . . ?
C4 C1 H1A 108.7 . . ?
C4 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
N5 C55 H55 116.6 . . ?
O26 C55 H55 116.6 . . ?
O26 C55 N5 126.7(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C30 H30A 108.3 . . ?
N2 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 N2 115.7(3) . . ?
C31 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
C55 N5 C56 122.4(4) . . ?
C55 N5 C53 121.8(5) . . ?
C55 N5 C54 110.2(7) . . ?
C56 N5 C53 115.1(5) . . ?
C56 N5 C54 109.9(7) . . ?
C54 N5 C53 53.6(7) . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C15 113.2(4) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C30 C31 C32 110.3(3) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C33 C32 C31 112.5(3) . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C26 H26A 108.1 . . ?
N2 C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
C27 C26 N2 116.8(4) . . ?
C27 C26 H26A 108.1 . . ?
C27 C26 H26B 108.1 . . ?
N2 C42 H42A 108.8 . . ?
N2 C42 H42B 108.8 . . ?
N2 C42 C45 114.0(5) . . ?
H42A C42 H42B 107.7 . . ?
C45 C42 H42A 108.8 . . ?
C45 C42 H42B 108.8 . . ?
N5 C56 H56A 109.5 . . ?
N5 C56 H56B 109.5 . . ?
N5 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C42 C45 H45A 110.0 . . ?
C42 C45 H45B 110.0 . . ?
C42 C45 C40 108.5(5) . . ?
H45A C45 H45B 108.4 . . ?
C40 C45 H45A 110.0 . . ?
C40 C45 H45B 110.0 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C26 C27 C28 112.2(6) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H29D O29 H29E 106(2) . . ?
C50 N4 C51 120.7(4) . . ?
C50 N4 C52 121.6(4) . . ?
C51 N4 C52 117.6(3) . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 C10 109.5(4) . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C47 N3 C49 112.2(5) . . ?
C47 N3 C48 112.3(6) . . ?
C46 N3 C47 122.6(4) . . ?
C46 N3 C49 122.1(5) . . ?
C46 N3 C48 116.1(7) . . ?
C49 N3 C48 49.5(7) . . ?
O27 C50 N4 124.8(4) . . ?
O27 C50 H50 117.6 . . ?
N4 C50 H50 117.6 . . ?
N4 C51 H51A 109.5 . . ?
N4 C51 H51B 109.5 . . ?
N4 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N4 C52 H52A 109.5 . . ?
N4 C52 H52B 109.5 . . ?
N4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N3 C47 H47A 109.5 . . ?
N3 C47 H47B 109.5 . . ?
N3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
C11 C12 H12A 108.0 . . ?
C11 C12 H12B 108.0 . . ?
C13 C12 C11 117.2(4) . . ?
C13 C12 H12A 108.0 . . ?
C13 C12 H12B 108.0 . . ?
H12A C12 H12B 107.3 . . ?
O28 C46 N3 126.0(5) . . ?
O28 C46 H46 117.0 . . ?
N3 C46 H46 117.0 . . ?
C45 C40 H40A 109.1 . . ?
C45 C40 H40B 109.1 . . ?
C44 C40 C45 112.7(5) . . ?
C44 C40 H40A 109.1 . . ?
C44 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C27 C28 C29 112.7(5) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C53 H53A 109.5 . . ?
N5 C53 H53B 109.5 . . ?
N5 C53 H53C 109.5 . . ?
N3 C49 H49A 109.5 . . ?
N3 C49 H49B 109.5 . . ?
N3 C49 H49C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C37 H37A 109.5 . . ?
C43 C37 H37B 109.5 . . ?
C43 C37 H37C 109.5 . . ?
C37 C43 H43A 108.9 . . ?
C37 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C39 C43 C37 113.4(9) . . ?
C39 C43 H43A 108.9 . . ?
C39 C43 H43B 108.9 . . ?
C43 C39 H39A 108.7 . . ?
C43 C39 H39B 108.7 . . ?
C43 C39 C38 114.2(8) . . ?
H39A C39 H39B 107.6 . . ?
C38 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
N5 C54 H54A 109.5 . . ?
N5 C54 H54B 109.5 . . ?
N5 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N3 C48 H48A 109.5 . . ?
N3 C48 H48B 109.5 . . ?
N3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C38 H38A 107.6 . . ?
N2 C38 H38B 107.6 . . ?
C39 C38 N2 118.8(9) . . ?
C39 C38 H38A 107.6 . . ?
C39 C38 H38B 107.6 . . ?
H38A C38 H38B 107.0 . . ?

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
Cr1 O3 C2 C4 -59.0(3) . . . . ?
Cr1 O1 C1 C4 57.0(4) . . . . ?
Mo2 O7 C3 C4 73.9(3) . . . . ?
Mo2 O1 C1 C4 -66.4(3) . . . . ?
Mo1 O3 C2 C4 65.7(3) . . . . ?
Mo1 O7 C3 C4 -74.5(3) . . . . ?
Mo3 O1 C1 C4 -176.2(2) . . . . ?
Mo6 O3 C2 C4 175.1(2) . . . . ?
O13 Mo1 O5 Cr1 172.87(11) . . . . ?
O13 Mo1 O5 Mo2 -80.68(11) . . . . ?
O13 Mo1 O3 Cr1 -0.1(4) . . . . ?
O13 Mo1 O3 Mo6 101.0(3) . . . . ?
O13 Mo1 O3 C2 -132.7(4) . . . . ?
O13 Mo1 O7 Mo2 69.45(14) . . . . ?
O13 Mo1 O7 C3 -139.8(2) . . . . ?
O13 Mo1 O12 Mo6 178.33(14) . . . . ?
O5 Cr1 O3 Mo1 -5.93(9) . . . . ?
O5 Cr1 O3 Mo6 -98.45(9) . . . . ?
O5 Cr1 O3 C2 126.3(2) . . . . ?
O5 Cr1 O4 Mo4 179.50(9) . . . . ?
O5 Cr1 O4 Mo3 -85.01(11) . . . . ?
O5 Cr1 O2 Mo4 166(36) . . . . ?
O5 Cr1 O2 Mo5 -99(7) . . . . ?
O5 Cr1 O1 Mo2 5.92(10) . . . . ?
O5 Cr1 O1 Mo3 99.02(10) . . . . ?
O5 Cr1 O1 C1 -124.7(2) . . . . ?
O5 Cr1 O6 Mo5 -179.21(10) . . . . ?
O5 Cr1 O6 Mo6 86.53(10) . . . . ?
O5 Mo2 O7 Mo1 19.87(10) . . . . ?
O5 Mo2 O7 C3 -130.7(2) . . . . ?
O5 Mo2 O1 Cr1 -5.53(9) . . . . ?
O5 Mo2 O1 Mo3 -106.92(9) . . . . ?
O5 Mo2 O1 C1 126.0(2) . . . . ?
O5 Mo2 O8 Mo3 90.31(13) . . . . ?
O5 Mo1 O3 Cr1 5.51(8) . . . . ?
O5 Mo1 O3 Mo6 106.61(9) . . . . ?
O5 Mo1 O3 C2 -127.0(2) . . . . ?
O5 Mo1 O7 Mo2 -19.78(10) . . . . ?
O5 Mo1 O7 C3 130.9(2) . . . . ?
O5 Mo1 O12 Mo6 -90.03(14) . . . . ?
O21 Mo5 O2 Cr1 171.23(12) . . . . ?
O21 Mo5 O2 Mo4 -85.44(11) . . . . ?
O21 Mo5 O6 Cr1 -35.2(4) . . . . ?
O21 Mo5 O6 Mo6 69.3(3) . . . . ?
O21 Mo5 O11 Mo6 173.46(14) . . . . ?
O21 Mo5 O10 Mo4 68.57(15) . . . . ?
O14 Mo1 O5 Cr1 -49.4(3) . . . . ?
O14 Mo1 O5 Mo2 57.1(3) . . . . ?
O14 Mo1 O3 Cr1 168.25(11) . . . . ?
O14 Mo1 O3 Mo6 -90.66(10) . . . . ?
O14 Mo1 O3 C2 35.7(2) . . . . ?
O14 Mo1 O7 Mo2 176.07(13) . . . . ?
O14 Mo1 O7 C3 -33.2(2) . . . . ?
O14 Mo1 O12 Mo6 67.31(16) . . . . ?
O20 Mo4 O4 Cr1 30.4(3) . . . . ?
O20 Mo4 O4 Mo3 -75.0(3) . . . . ?
O20 Mo4 O2 Cr1 -170.84(11) . . . . ?
O20 Mo4 O2 Mo5 85.13(10) . . . . ?
O20 Mo4 O10 Mo5 -67.15(16) . . . . ?
O20 Mo4 O9 Mo3 -174.44(14) . . . . ?
O16 Mo2 O5 Cr1 48.4(3) . . . . ?
O16 Mo2 O5 Mo1 -58.1(3) . . . . ?
O16 Mo2 O7 Mo1 -176.66(13) . . . . ?
O16 Mo2 O7 C3 32.8(2) . . . . ?
O16 Mo2 O1 Cr1 -168.26(13) . . . . ?
O16 Mo2 O1 Mo3 90.35(11) . . . . ?
O16 Mo2 O1 C1 -36.7(2) . . . . ?
O16 Mo2 O8 Mo3 -66.30(15) . . . . ?
O3 Cr1 O5 Mo2 -99.30(10) . . . . ?
O3 Cr1 O5 Mo1 6.07(9) . . . . ?
O3 Cr1 O4 Mo4 -99(2) . . . . ?
O3 Cr1 O4 Mo3 -3(2) . . . . ?
O3 Cr1 O2 Mo4 178.22(9) . . . . ?
O3 Cr1 O2 Mo5 -86.90(10) . . . . ?
O3 Cr1 O1 Mo2 88.94(10) . . . . ?
O3 Cr1 O1 Mo3 -177.96(9) . . . . ?
O3 Cr1 O1 C1 -41.7(2) . . . . ?
O3 Cr1 O6 Mo5 97.83(10) . . . . ?
O3 Cr1 O6 Mo6 3.57(10) . . . . ?
O3 Mo1 O5 Cr1 -5.47(8) . . . . ?
O3 Mo1 O5 Mo2 100.98(10) . . . . ?
O3 Mo1 O7 Mo2 -93.54(11) . . . . ?
O3 Mo1 O7 C3 57.2(2) . . . . ?
O3 Mo1 O12 Mo6 -19.30(12) . . . . ?
O3 Mo6 O6 Cr1 -3.12(9) . . . . ?
O3 Mo6 O6 Mo5 -104.71(9) . . . . ?
O3 Mo6 O11 Mo5 92.46(13) . . . . ?
O3 Mo6 O12 Mo1 18.88(12) . . . . ?
O4 Cr1 O5 Mo2 78.20(11) . . . . ?
O4 Cr1 O5 Mo1 -176.43(9) . . . . ?
O4 Cr1 O3 Mo1 -88(2) . . . . ?
O4 Cr1 O3 Mo6 180(100) . . . . ?
O4 Cr1 O3 C2 44(2) . . . . ?
O4 Cr1 O2 Mo4 0.71(9) . . . . ?
O4 Cr1 O2 Mo5 95.59(10) . . . . ?
O4 Cr1 O1 Mo2 -91.01(11) . . . . ?
O4 Cr1 O1 Mo3 2.09(10) . . . . ?
O4 Cr1 O1 C1 138.3(2) . . . . ?
O4 Cr1 O6 Mo5 -82.30(10) . . . . ?
O4 Cr1 O6 Mo6 -176.56(10) . . . . ?
O4 Mo4 O2 Cr1 -0.64(9) . . . . ?
O4 Mo4 O2 Mo5 -104.68(9) . . . . ?
O4 Mo4 O10 Mo5 92.95(14) . . . . ?
O4 Mo4 O9 Mo3 22.69(12) . . . . ?
O4 Mo3 O1 Cr1 -1.91(9) . . . . ?
O4 Mo3 O1 Mo2 100.50(9) . . . . ?
O4 Mo3 O1 C1 -136.2(2) . . . . ?
O4 Mo3 O8 Mo2 -90.32(14) . . . . ?
O4 Mo3 O9 Mo4 -22.72(12) . . . . ?
O2 Cr1 O5 Mo2 -88(7) . . . . ?
O2 Cr1 O5 Mo1 18(7) . . . . ?
O2 Cr1 O3 Mo1 174.25(9) . . . . ?
O2 Cr1 O3 Mo6 81.73(10) . . . . ?
O2 Cr1 O3 C2 -53.6(2) . . . . ?
O2 Cr1 O4 Mo4 -0.72(9) . . . . ?
O2 Cr1 O4 Mo3 94.77(11) . . . . ?
O2 Cr1 O1 Mo2 -174.95(10) . . . . ?
O2 Cr1 O1 Mo3 -81.85(10) . . . . ?
O2 Cr1 O1 C1 54.4(2) . . . . ?
O2 Cr1 O6 Mo5 1.66(10) . . . . ?
O2 Cr1 O6 Mo6 -92.59(11) . . . . ?
O2 Mo4 O4 Cr1 0.65(9) . . . . ?
O2 Mo4 O4 Mo3 -104.78(9) . . . . ?
O2 Mo4 O10 Mo5 21.75(12) . . . . ?
O2 Mo4 O9 Mo3 94.12(13) . . . . ?
O2 Mo5 O6 Cr1 -1.51(9) . . . . ?
O2 Mo5 O6 Mo6 103.03(9) . . . . ?
O2 Mo5 O11 Mo6 -93.74(13) . . . . ?
O2 Mo5 O10 Mo4 -21.81(12) . . . . ?
O7 Mo2 O5 Cr1 89.23(11) . . . . ?
O7 Mo2 O5 Mo1 -17.29(9) . . . . ?
O7 Mo2 O1 Cr1 -78.35(11) . . . . ?
O7 Mo2 O1 Mo3 -179.74(9) . . . . ?
O7 Mo2 O1 C1 53.2(2) . . . . ?
O7 Mo2 O8 Mo3 47.7(3) . . . . ?
O7 Mo1 O5 Cr1 -89.05(11) . . . . ?
O7 Mo1 O5 Mo2 17.40(9) . . . . ?
O7 Mo1 O3 Cr1 78.45(10) . . . . ?
O7 Mo1 O3 Mo6 179.54(10) . . . . ?
O7 Mo1 O3 C2 -54.1(2) . . . . ?
O7 Mo1 O12 Mo6 -47.7(3) . . . . ?
O24 Mo6 O3 Cr1 41.3(4) . . . . ?
O24 Mo6 O3 Mo1 -61.1(4) . . . . ?
O24 Mo6 O3 C2 175.1(4) . . . . ?
O24 Mo6 O6 Cr1 -172.12(12) . . . . ?
O24 Mo6 O6 Mo5 86.29(11) . . . . ?
O24 Mo6 O11 Mo5 -70.59(16) . . . . ?
O24 Mo6 O12 Mo1 -174.35(15) . . . . ?
O1 Cr1 O5 Mo2 -6.08(10) . . . . ?
O1 Cr1 O5 Mo1 99.28(11) . . . . ?
O1 Cr1 O3 Mo1 -89.01(10) . . . . ?
O1 Cr1 O3 Mo6 178.47(9) . . . . ?
O1 Cr1 O3 C2 43.2(2) . . . . ?
O1 Cr1 O4 Mo4 -97.70(10) . . . . ?
O1 Cr1 O4 Mo3 -2.21(10) . . . . ?
O1 Cr1 O2 Mo4 85.12(10) . . . . ?
O1 Cr1 O2 Mo5 180.00(10) . . . . ?
O1 Cr1 O6 Mo5 142(2) . . . . ?
O1 Cr1 O6 Mo6 48(2) . . . . ?
O1 Mo2 O5 Cr1 5.48(9) . . . . ?
O1 Mo2 O5 Mo1 -101.05(10) . . . . ?
O1 Mo2 O7 Mo1 93.78(11) . . . . ?
O1 Mo2 O7 C3 -56.8(2) . . . . ?
O1 Mo2 O8 Mo3 19.41(12) . . . . ?
O1 Mo3 O4 Cr1 1.94(9) . . . . ?
O1 Mo3 O4 Mo4 105.85(10) . . . . ?
O1 Mo3 O8 Mo2 -19.10(11) . . . . ?
O1 Mo3 O9 Mo4 -93.16(13) . . . . ?
O23 Mo6 O3 Cr1 -171.22(11) . . . . ?
O23 Mo6 O3 Mo1 86.33(10) . . . . ?
O23 Mo6 O3 C2 -37.4(2) . . . . ?
O23 Mo6 O6 Cr1 12.2(3) . . . . ?
O23 Mo6 O6 Mo5 -89.4(3) . . . . ?
O23 Mo6 O11 Mo5 -179.54(14) . . . . ?
O23 Mo6 O12 Mo1 -67.25(16) . . . . ?
O6 Cr1 O5 Mo2 175.61(10) . . . . ?
O6 Cr1 O5 Mo1 -79.03(10) . . . . ?
O6 Cr1 O3 Mo1 89.13(10) . . . . ?
O6 Cr1 O3 Mo6 -3.39(9) . . . . ?
O6 Cr1 O3 C2 -138.7(2) . . . . ?
O6 Cr1 O4 Mo4 84.17(10) . . . . ?
O6 Cr1 O4 Mo3 179.66(10) . . . . ?
O6 Cr1 O2 Mo4 -96.60(10) . . . . ?
O6 Cr1 O2 Mo5 -1.73(10) . . . . ?
O6 Cr1 O1 Mo2 45(2) . . . . ?
O6 Cr1 O1 Mo3 138(2) . . . . ?
O6 Cr1 O1 C1 -86(2) . . . . ?
O6 Mo5 O2 Cr1 1.53(9) . . . . ?
O6 Mo5 O2 Mo4 104.87(9) . . . . ?
O6 Mo5 O11 Mo6 -21.79(11) . . . . ?
O6 Mo5 O10 Mo4 -93.15(13) . . . . ?
O6 Mo6 O3 Cr1 3.09(9) . . . . ?
O6 Mo6 O3 Mo1 -99.37(9) . . . . ?
O6 Mo6 O3 C2 136.9(2) . . . . ?
O6 Mo6 O11 Mo5 21.98(11) . . . . ?
O6 Mo6 O12 Mo1 90.41(14) . . . . ?
O15 Mo2 O5 Cr1 -172.53(12) . . . . ?
O15 Mo2 O5 Mo1 80.94(12) . . . . ?
O15 Mo2 O7 Mo1 -70.63(13) . . . . ?
O15 Mo2 O7 C3 138.8(2) . . . . ?
O15 Mo2 O1 Cr1 1.9(5) . . . . ?
O15 Mo2 O1 Mo3 -99.5(4) . . . . ?
O15 Mo2 O1 C1 133.4(4) . . . . ?
O15 Mo2 O8 Mo3 -176.62(13) . . . . ?
O11 Mo5 O2 Cr1 73.31(11) . . . . ?
O11 Mo5 O2 Mo4 176.64(10) . . . . ?
O11 Mo5 O6 Cr1 -89.34(11) . . . . ?
O11 Mo5 O6 Mo6 15.20(8) . . . . ?
O11 Mo5 O10 Mo4 -59.3(2) . . . . ?
O11 Mo6 O3 Cr1 -70.76(11) . . . . ?
O11 Mo6 O3 Mo1 -173.22(10) . . . . ?
O11 Mo6 O3 C2 63.0(2) . . . . ?
O11 Mo6 O6 Cr1 85.98(11) . . . . ?
O11 Mo6 O6 Mo5 -15.62(8) . . . . ?
O11 Mo6 O12 Mo1 57.7(3) . . . . ?
O10 Mo4 O4 Cr1 -72.78(11) . . . . ?
O10 Mo4 O4 Mo3 -178.21(10) . . . . ?
O10 Mo4 O2 Cr1 88.10(11) . . . . ?
O10 Mo4 O2 Mo5 -15.94(9) . . . . ?
O10 Mo4 O9 Mo3 59.5(3) . . . . ?
O10 Mo5 O2 Cr1 -87.39(12) . . . . ?
O10 Mo5 O2 Mo4 15.95(9) . . . . ?
O10 Mo5 O6 Cr1 72.12(11) . . . . ?
O10 Mo5 O6 Mo6 176.66(9) . . . . ?
O10 Mo5 O11 Mo6 -57.8(2) . . . . ?
O19 Mo4 O4 Cr1 -170.66(12) . . . . ?
O19 Mo4 O4 Mo3 83.92(11) . . . . ?
O19 Mo4 O2 Cr1 26.3(3) . . . . ?
O19 Mo4 O2 Mo5 -77.8(3) . . . . ?
O19 Mo4 O10 Mo5 -175.53(14) . . . . ?
O19 Mo4 O9 Mo3 -66.34(16) . . . . ?
O12 Mo1 O5 Cr1 69.75(11) . . . . ?
O12 Mo1 O5 Mo2 176.20(10) . . . . ?
O12 Mo1 O3 Cr1 -87.30(11) . . . . ?
O12 Mo1 O3 Mo6 13.79(9) . . . . ?
O12 Mo1 O3 C2 140.1(2) . . . . ?
O12 Mo1 O7 Mo2 -65.4(2) . . . . ?
O12 Mo1 O7 C3 85.3(3) . . . . ?
O12 Mo6 O3 Cr1 89.23(11) . . . . ?
O12 Mo6 O3 Mo1 -13.22(9) . . . . ?
O12 Mo6 O3 C2 -137.0(2) . . . . ?
O12 Mo6 O6 Cr1 -76.18(11) . . . . ?
O12 Mo6 O6 Mo5 -177.77(9) . . . . ?
O12 Mo6 O11 Mo5 55.8(2) . . . . ?
O8 Mo2 O5 Cr1 -69.24(11) . . . . ?
O8 Mo2 O5 Mo1 -175.77(10) . . . . ?
O8 Mo2 O7 Mo1 65.9(2) . . . . ?
O8 Mo2 O7 C3 -84.7(3) . . . . ?
O8 Mo2 O1 Cr1 87.38(12) . . . . ?
O8 Mo2 O1 Mo3 -14.00(8) . . . . ?
O8 Mo2 O1 C1 -141.1(2) . . . . ?
O8 Mo3 O4 Cr1 74.61(11) . . . . ?
O8 Mo3 O4 Mo4 178.52(10) . . . . ?
O8 Mo3 O1 Cr1 -89.02(11) . . . . ?
O8 Mo3 O1 Mo2 13.39(8) . . . . ?
O8 Mo3 O1 C1 136.6(2) . . . . ?
O8 Mo3 O9 Mo4 -58.5(3) . . . . ?
O22 Mo5 O2 Cr1 -20.4(4) . . . . ?
O22 Mo5 O2 Mo4 83.0(3) . . . . ?
O22 Mo5 O6 Cr1 171.25(12) . . . . ?
O22 Mo5 O6 Mo6 -84.21(11) . . . . ?
O22 Mo5 O11 Mo6 66.29(15) . . . . ?
O22 Mo5 O10 Mo4 176.55(14) . . . . ?
O18 Mo3 O4 Cr1 171.24(12) . . . . ?
O18 Mo3 O4 Mo4 -84.85(11) . . . . ?
O18 Mo3 O1 Cr1 -36.8(4) . . . . ?
O18 Mo3 O1 Mo2 65.6(3) . . . . ?
O18 Mo3 O1 C1 -171.1(3) . . . . ?
O18 Mo3 O8 Mo2 175.84(14) . . . . ?
O18 Mo3 O9 Mo4 68.56(16) . . . . ?
O9 Mo4 O4 Cr1 88.82(12) . . . . ?
O9 Mo4 O4 Mo3 -16.61(9) . . . . ?
O9 Mo4 O2 Cr1 -73.70(11) . . . . ?
O9 Mo4 O2 Mo5 -177.73(10) . . . . ?
O9 Mo4 O10 Mo5 58.0(3) . . . . ?
O9 Mo3 O4 Cr1 -86.97(12) . . . . ?
O9 Mo3 O4 Mo4 16.94(9) . . . . ?
O9 Mo3 O1 Cr1 72.23(11) . . . . ?
O9 Mo3 O1 Mo2 174.64(9) . . . . ?
O9 Mo3 O1 C1 -62.1(2) . . . . ?
O9 Mo3 O8 Mo2 -55.9(3) . . . . ?
O17 Mo3 O4 Cr1 -14.5(3) . . . . ?
O17 Mo3 O4 Mo4 89.4(3) . . . . ?
O17 Mo3 O1 Cr1 172.28(12) . . . . ?
O17 Mo3 O1 Mo2 -85.31(10) . . . . ?
O17 Mo3 O1 C1 37.9(2) . . . . ?
O17 Mo3 O8 Mo2 68.50(16) . . . . ?
O17 Mo3 O9 Mo4 177.54(14) . . . . ?
N1 C18 C19 C20 175.3(3) . . . . ?
N1 C10 C11 C12 -179.3(4) . . . . ?
N1 C6 C7 C8 173.4(3) . . . . ?
C18 N1 C10 C11 -169.6(3) . . . . ?
C18 N1 C6 C7 65.2(4) . . . . ?
C18 N1 C14 C15 54.7(4) . . . . ?
N2 C22 C23 C24 -179.2(3) . . . . ?
N2 C30 C31 C32 -173.6(3) . . . . ?
N2 C26 C27 C28 176.3(4) . . . . ?
N2 C42 C45 C40 171.3(6) . . . . ?
C22 N2 C30 C31 -67.0(4) . . . . ?
C22 N2 C26 C27 -53.4(5) . . . . ?
C22 N2 C42 C45 167.0(5) . . . . ?
C22 N2 C38 C39 -179.6(12) . . . . ?
C22 C23 C24 C25 -174.3(4) . . . . ?
C10 N1 C18 C19 -67.6(4) . . . . ?
C10 N1 C6 C7 -54.0(4) . . . . ?
C10 N1 C14 C15 174.2(3) . . . . ?
C10 C11 C12 C13 -175.8(4) . . . . ?
C5 C4 C3 O7 -177.4(3) . . . . ?
C5 C4 C2 O3 179.3(3) . . . . ?
C5 C4 C1 O1 179.1(3) . . . . ?
C6 N1 C18 C19 171.4(3) . . . . ?
C6 N1 C10 C11 -50.0(4) . . . . ?
C6 N1 C14 C15 -64.6(4) . . . . ?
O25 C5 C4 C3 -67.6(5) . . . . ?
O25 C5 C4 C2 53.7(5) . . . . ?
O25 C5 C4 C1 174.1(4) . . . . ?
C3 C4 C2 O3 -60.9(4) . . . . ?
C3 C4 C1 O1 61.8(4) . . . . ?
C14 N1 C18 C19 52.5(4) . . . . ?
C14 N1 C10 C11 69.3(4) . . . . ?
C14 N1 C6 C7 -174.0(3) . . . . ?
C14 C15 C16 C17 175.4(4) . . . . ?
C21 C20 C19 C18 177.8(3) . . . . ?
C2 C4 C3 O7 63.3(4) . . . . ?
C2 C4 C1 O1 -63.3(4) . . . . ?
C1 C4 C3 O7 -62.5(4) . . . . ?
C1 C4 C2 O3 63.7(4) . . . . ?
C30 N2 C22 C23 -172.2(3) . . . . ?
C30 N2 C26 C27 64.6(5) . . . . ?
C30 N2 C42 C45 45.1(7) . . . . ?
C30 N2 C38 C39 64.4(14) . . . . ?
C30 C31 C32 C33 -177.7(4) . . . . ?
C9 C8 C7 C6 -178.9(3) . . . . ?
C16 C15 C14 N1 -173.9(3) . . . . ?
C26 N2 C22 C23 -54.8(5) . . . . ?
C26 N2 C30 C31 174.0(4) . . . . ?
C26 N2 C42 C45 -71.2(7) . . . . ?
C26 N2 C38 C39 -60.1(15) . . . . ?
C26 C27 C28 C29 -68.5(8) . . . . ?
C42 N2 C22 C23 65.1(6) . . . . ?
C42 N2 C30 C31 58.1(5) . . . . ?
C42 N2 C26 C27 -177.6(5) . . . . ?
C42 N2 C38 C39 -15(3) . . . . ?
C42 C45 C40 C44 66.8(7) . . . . ?
O26 C55 N5 C56 -174.7(6) . . . . ?
O26 C55 N5 C53 15.7(9) . . . . ?
O26 C55 N5 C54 -43.2(10) . . . . ?
C51 N4 C50 O27 0.1(6) . . . . ?
C52 N4 C50 O27 177.5(4) . . . . ?
C47 N3 C46 O28 -1.6(10) . . . . ?
C49 N3 C46 O28 157.0(8) . . . . ?
C37 C43 C39 C38 -170.9(12) . . . . ?
C43 C39 C38 N2 -156.2(12) . . . . ?
C48 N3 C46 O28 -146.1(9) . . . . ?
C38 N2 C22 C23 68.8(8) . . . . ?
C38 N2 C30 C31 45.0(6) . . . . ?
C38 N2 C26 C27 -168.3(7) . . . . ?
C38 N2 C42 C45 150(5) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 1422705'
_audit_update_record             
;
2015-09-07 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;
_audit_creation_date             2015-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C4 H14 Cr Mo6 N O25), 8(C16 H36 N), 6Br, 15(H2O), 2(H4 N)'
_chemical_formula_sum            'C136 H354 Br6 Cr2 Mo12 N12 O65'
_chemical_formula_weight         4933.00
_chemical_absolute_configuration ?
_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        'P 1 21 1'
_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                   23.7911(5)
_cell_length_b                   15.3677(4)
_cell_length_c                   28.4337(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.193(2)
_cell_angle_gamma                90.00
_cell_volume                     10335.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    40577
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.38
_cell_measurement_theta_min      3.09
_exptl_absorpt_coefficient_mu    2.038
_exptl_absorpt_correction_T_max  0.443
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5044
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            63809
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         3.09
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker P4'
_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                28967
_reflns_number_total             40577
_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  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.886
_refine_diff_density_min         -1.596
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_coef       2.738
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2190
_refine_ls_number_reflns         40577
_refine_ls_number_restraints     499
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.018
_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)+(0.0407P)²+37.4858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1230
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.48(2) 0.52(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H31 of O31, H3 of O3, H71 of O71, H5 of O5, H30 of O30,
  H70 of O70, H6 of O6, H4 of O4, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H66 of O66, H64 of O64, H25 of O25, H63 of O63, H52 of
  O52, H60 of O60, H50 of O50, All N(H,H) groups, All O(H,H) groups
3. Restrained distances
 C51-C52
 1.53 with sigma of 0.02
 O21-Br1
 3.6 with sigma of 0.02
 O61-Br1
 3.6 with sigma of 0.02
 O53-Br2
 3.6 with sigma of 0.02
 C132-C131
 1.53 with sigma of 0.01
 H13I-H13O
 4 with sigma of 0.01
 H10X-H98B
 3 with sigma of 0.02
 H13I-H13P
 3 with sigma of 0.02
 H11V-H42B
 3 with sigma of 0.02
 C102-C101 = C103-C102 = C99-C100 = C98-C97 = C94-C93
 1.53 with sigma of 0.01
 C56-C55 = C54-C53 = C44-C43 = C43-C42 = C42-C41 = C48-C47 = C52-C51
 1.53 with sigma of 0.01
 C102-C101
 1.58 with sigma of 0.01
 C98-C97
 1.5 with sigma of 0.01
 C43-C42
 1.6 with sigma of 0.01
 C44-C43 = C46-C45
 1.53 with sigma of 0.01
 C98-C97
 1.53 with sigma of 0.01
 N8-C97
 1.47 with sigma of 0.01
 N5-C45
 1.47 with sigma of 0.01
 N5-C41
 1.47 with sigma of 0.01
 C42-C41
 1.53 with sigma of 0.01
 C131-C130
 1.53 with sigma of 0.01
 C46-C45
 1.55 with sigma of 0.01
 C43-C42
 1.53 with sigma of 0.01
 N5-C45
 1.47 with sigma of 0.01
 C42-C41
 1.51 with sigma of 0.01
 C98-C97
 1.53 with sigma of 0.01
 N8-C97
 1.47 with sigma of 0.01
 C131-C130
 1.5 with sigma of 0.01
 H10Y-H98A
 4 with sigma of 0.02
 H10X-H98A
 3 with sigma of 0.02
 H42B-H45A
 3 with sigma of 0.02
 H12H-H13G
 3 with sigma of 0.02
 H12H-H13F
 3 with sigma of 0.02
 H10Y-H97B
 2.2 with sigma of 0.01
 H12I-H13F
 2.2 with sigma of 0.01
 N10-C129
 1.47 with sigma of 0.01
 N11-HA = N11-H11Y = N11-HF = N11-HD = N12-H = N12-HE = N12-HC = N12-H12Z
 0.8 with sigma of 0.01
 N12-HE
 0.8 with sigma of 0.01
 H11Y-HD \\sim H11Y-HF \\sim H11Y-HA \\sim HD-HF \\sim HD-HA \\sim HF-HA
 with sigma of 0.02
 HC-H \\sim HC-H12Z \\sim HC-HE \\sim H-H12Z \\sim H-HE \\sim H12Z-HE
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(O49) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C72) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(O59) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(O13)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(N8) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C27) \\sim
Ueq, Uanis(C56) \\sim Ueq, Uanis(O71) \\sim Ueq, Uanis(O70) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C115)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O50) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(N6)
\\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C75) \\sim Ueq,
Uanis(C114) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C109)
\\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C93) \\sim Ueq,
Uanis(O35) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(O40) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C98) \\sim Ueq,
Uanis(O24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C38) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(O17) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(O44) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C83) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O70) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C97)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C68) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O37)
\\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(O42) \\sim Ueq,
Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O77) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(O30) \\sim Ueq,
Uanis(O8) \\sim Ueq, Uanis(O48) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(O59) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C131) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C53) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O36) \\sim Ueq, Uanis(O50) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of
0.0001 and sigma for terminal atoms of 0.0002
Uanis(C131) = Uanis(C132)
5.a Free rotating group:
 O67(H67C,H67D), O63(H63), O52(H52), O54(H54C,H54D), O56(H56D,H56E), N12(H12Z,
 H), O66(H66), O64(H64), O57(H57C,H57D), O65(H65C,H65D), O68(H68D,H68E),
 N11(H11Y,HA), O60(H60)
5.b Ternary CH refined with riding coordinates:
 O71(H71), O3(H3), O31(H31), O5(H5), O30(H30), O70(H70), O6(H6), O4(H4)
5.c Secondary CH2 refined with riding coordinates:
 C134(H13A,H13B), C74(H74A,H74B), C95(H95A,H95B), C62(H62A,H62B), C126(H12D,
 H12E), C125(H12F,H12G), C59(H59A,H59B), C50(H50A,H50B), C8(H8A,H8B), C63(H63A,
 H63B), C114(H11D,H11E), C11(H11W,H11X), C69(H69A,H69B), C101(H10N,H10O),
 C103(H10P,H10Q), C46(H46A,H46B), C33(H33A,H33B), C34(H34A,H34B), C22(H22A,
 H22B), C70(H70A,H70B), C75(H75A,H75B), C98(H98A,H98B), C61(H61A,H61B),
 C26(H26A,H26B), C39(H39A,H39B), C78(H78A,H78B), C109(H10A,H10B), C67(H67A,
 H67B), C43(H43A,H43B), C99(H99A,H99B), C31(H31A,H31B), C105(H10C,H10D),
 C111(H11F,H11G), C83(H83A,H83B), C37(H37A,H37B), C129(H12H,H12I), C131(H13F,
 H13G), C119(H11H,H11I), C110(H11J,H11K), C107(H10H,H10I), C97(H97A,H97B),
 C94(H94A,H94B), C25(H25A,H25B), C45(H45A,H45B), C51(H51A,H51B), C57(H57A,H57B),
  C54(H54A,H54B), C90(H90A,H90B), C82(H82A,H82B), C130(H13H,H13I), C115(H11L,
 H11M), C113(H11N,H11O), C55(H55A,H55B), C38(H38A,H38B), C35(H35A,H35B),
 C89(H89A,H89B), C122(H12J,H12K), C49(H49A,H49B), C71(H71A,H71B), C102(H10X,
 H10Y), C93(H93A,H93B), C15(H15A,H15B), C42(H42A,H42B), C2(H2D,H2E), C58(H58A,
 H58B), C27(H27A,H27B), C118(H11P,H11Q), C41(H41A,H41B), C106(H10J,H10K),
 C18(H18A,H18B), C1(H1D,H1E), C10(H10L,H10M), C53(H53A,H53B), C91(H91A,H91B),
 C9(H9A,H9B), C135(H13J,H13K), C65(H65A,H65B), C13(H13Q,H13R), C73(H73A,H73B),
 C121(H12L,H12M), C4(H4A,H4B), C123(H12N,H12O), C5(H5A,H5B), C30(H30A,H30B),
 C14(H14A,H14B), C133(H13L,H13M), C6(H6A,H6B), C79(H79A,H79B), C87(H87A,H87B),
 C17(H17A,H17B), C117(H11R,H11S), C29(H29A,H29B), C127(H12P,H12Q), C85(H85A,
 H85B), C21(H21A,H21B), C47(H47A,H47B), C66(H66A,H66B), C81(H81A,H81B),
 C19(H19A,H19B), C86(H86A,H86B), C23(H23A,H23B), C77(H77A,H77B)
5.d Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), C124(H12A,H12B,H12C), C112(H11A,H11B,H11C),
 C24(H24A,H24B,H24C), C136(H13C,H13D,H13E), C44(H44A,H44B,H44C), C80(H80A,H80B,
 H80C), C60(H60A,H60B,H60C), C104(H10R,H10S,H10T), C16(H16A,H16B,H16C),
 C72(H72A,H72B,H72C), C48(H48A,H48B,H48C), C108(H10E,H10F,H10G), C96(H96A,H96B,
 H96C), C120(H12U,H12V,H12W), C68(H68A,H68B,H68C), C64(H64A,H64B,H64C),
 C88(H88A,H88B,H88C), C100(H10U,H10V,H10W), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C), C76(H76A,H76B,H76C), C56(H56A,H56B,H56C), C84(H84A,H84B,H84C), C40(H40A,
 H40B,H40C), C36(H36A,H36B,H36C), C92(H92A,H92B,H92C), C12(H12X,H12Y,HB),
 C20(H20A,H20B,H20C), C132(H13N,H13O,H13P), C128(H12R,H12S,H12T), C116(H11T,
 H11U,H11V), C52(H52A,H52B,H52C)
5.e Idealised tetrahedral OH refined as rotating group:
 O25(H25), O50(H50)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O46 O 0.1448(5) 1.7140(11) 0.4891(5) 0.028(4) Uani 1 1 d . . . . .
O25 O 0.2926(6) 0.8158(12) 0.2430(5) 0.031(4) Uani 1 1 d . . . . .
H25 H 0.3254 0.7988 0.2451 0.047 Uiso 1 1 calc GR . . . .
N2 N 0.3600(7) 1.6435(14) 0.6716(6) 0.025(5) Uani 1 1 d . U . . .
H2A H 0.3707 1.6471 0.6426 0.030 Uiso 1 1 calc GR . . . .
H2B H 0.3875 1.6192 0.6909 0.030 Uiso 1 1 calc GR . . . .
H2C H 0.3529 1.6966 0.6820 0.030 Uiso 1 1 calc GR . . . .
N1 N 0.3594(6) 0.8502(12) 0.1719(5) 0.016(4) Uani 1 1 d . . . . .
H1A H 0.3729 0.8559 0.1441 0.019 Uiso 1 1 calc GR . . . .
H1B H 0.3515 0.7945 0.1767 0.019 Uiso 1 1 calc GR . . . .
H1C H 0.3851 0.8685 0.1948 0.019 Uiso 1 1 calc GR . . . .
O67 O -0.1198(6) 1.1425(13) 0.3378(5) 0.039(5) Uani 1 1 d . . . . .
H67C H -0.0894 1.1137 0.3370 0.058 Uiso 1 1 d G . . . .
H67D H -0.1226 1.1590 0.3660 0.058 Uiso 1 1 d G . . . .
C134 C 0.3270(9) 0.8580(16) 0.3789(7) 0.030(6) Uani 1 1 d . . . . .
H13A H 0.3054 0.9058 0.3638 0.036 Uiso 1 1 calc R . . . .
H13B H 0.3462 0.8284 0.3551 0.036 Uiso 1 1 calc R . . . .
C74 C -0.3269(9) 1.3679(16) 0.1401(7) 0.028(6) Uani 1 1 d . . . . .
H74A H -0.3086 1.4005 0.1169 0.034 Uiso 1 1 calc R . . . .
H74B H -0.3586 1.3367 0.1236 0.034 Uiso 1 1 calc R . . . .
C124 C 0.3896(8) 0.4962(19) 0.3521(9) 0.040(6) Uani 1 1 d . . . . .
H12A H 0.4024 0.4574 0.3290 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.3722 0.4631 0.3753 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.4212 0.5280 0.3673 0.060 Uiso 1 1 calc GR . . . .
C112 C -0.0689(11) 1.439(2) 0.3673(10) 0.073(9) Uani 1 1 d . U . . .
H11A H -0.1079 1.4532 0.3582 0.109 Uiso 1 1 calc GR . . . .
H11B H -0.0480 1.4452 0.3404 0.109 Uiso 1 1 calc GR . . . .
H11C H -0.0537 1.4782 0.3919 0.109 Uiso 1 1 calc GR . . . .
C24 C 0.4669(7) 1.2498(12) 0.2753(6) 0.048(4) Uani 1 1 d . U . . .
H24A H 0.4769 1.2118 0.2508 0.072 Uiso 1 1 calc GR . . . .
H24B H 0.4847 1.3054 0.2724 0.072 Uiso 1 1 calc GR . . . .
H24C H 0.4266 1.2572 0.2724 0.072 Uiso 1 1 calc GR . . . .
C95 C -0.4135(5) 1.5124(8) 0.2944(5) 0.026(3) Uani 1 1 d . . . . .
H95A H -0.4211 1.5199 0.2604 0.031 Uiso 1 1 calc R . . . .
H95B H -0.4013 1.4529 0.3007 0.031 Uiso 1 1 calc R . . . .
C7 C 0.3061(8) 1.5875(15) 0.6703(7) 0.016(5) Uani 1 1 d . U . . .
C62 C 0.0801(9) 1.4290(16) 0.0000(7) 0.023(5) Uani 1 1 d . . . . .
H62A H 0.1181 1.4055 0.0006 0.028 Uiso 1 1 calc R . . . .
H62B H 0.0672 1.4198 0.0308 0.028 Uiso 1 1 calc R . . . .
C126 C 0.1750(7) 0.6216(17) 0.3641(6) 0.025(5) Uani 1 1 d . . . . .
H12D H 0.1567 0.6479 0.3354 0.030 Uiso 1 1 calc R . . . .
H12E H 0.1982 0.5736 0.3552 0.030 Uiso 1 1 calc R . . . .
O63 O -0.0003(2) 0.9498(4) 0.34407(19) 0.0046(11) Uani 1 1 d . . . . .
H63 H -0.0182 0.9165 0.3238 0.007 Uiso 1 1 d G . . . .
Mo1 Mo 0.32978(7) 0.79801(13) 0.03992(6) 0.0143(4) Uani 1 1 d . . . . .
O35 O 0.2559(5) 1.6934(11) 0.5072(4) 0.016(3) Uani 1 1 d . U . . .
O43 O 0.4515(4) 1.4944(11) 0.6197(5) 0.023(4) Uani 1 1 d . . . . .
N10 N 0.2483(6) 0.7427(13) 0.3644(5) 0.023(5) Uani 1 1 d D . . . .
O52 O 0.3261(6) 1.6616(12) 0.1679(6) 0.041(5) Uani 1 1 d . . . . .
H52 H 0.2995 1.6613 0.1855 0.062 Uiso 1 1 d G . . . .
Br1 Br -0.0278(11) 0.9920(19) 0.1542(8) 1.45(6) Uani 1 1 d D . . . .
C125 C 0.2127(7) 0.6903(19) 0.3929(7) 0.027(5) Uani 1 1 d . . . . .
H12F H 0.1885 0.7292 0.4085 0.032 Uiso 1 1 calc R . . . .
H12G H 0.2370 0.6604 0.4174 0.032 Uiso 1 1 calc R . . . .
C136 C 0.4091(8) 0.9585(15) 0.3985(7) 0.030(6) Uani 1 1 d . . . . .
H13C H 0.4251 0.9334 0.3720 0.044 Uiso 1 1 calc GR . . . .
H13D H 0.4388 0.9744 0.4225 0.044 Uiso 1 1 calc GR . . . .
H13E H 0.3877 1.0094 0.3882 0.044 Uiso 1 1 calc GR . . . .
C59 C -0.0054(10) 1.2338(19) 0.0830(8) 0.039(6) Uani 1 1 d . . . . .
H59A H 0.0150 1.1791 0.0844 0.047 Uiso 1 1 calc R . . . .
H59B H -0.0420 1.2233 0.0940 0.047 Uiso 1 1 calc R . . . .
C50 C 0.3678(9) 1.4072(17) 0.1829(8) 0.062(9) Uani 1 1 d . U . . .
H50A H 0.3597 1.4267 0.1504 0.074 Uiso 1 1 calc R . . . .
H50B H 0.3687 1.3441 0.1823 0.074 Uiso 1 1 calc R . . . .
C44 C 0.0642(6) 1.3918(13) 0.2562(6) 0.046(5) Uani 1 1 d D U . . .
H44A H 0.0449 1.4015 0.2252 0.069 Uiso 1 1 calc GR . . . .
H44B H 0.0441 1.4207 0.2792 0.069 Uiso 1 1 calc GR . . . .
H44C H 0.0657 1.3305 0.2627 0.069 Uiso 1 1 calc GR . . . .
C8 C 0.2929(10) 1.5895(18) 0.7224(8) 0.036(6) Uani 1 1 d . U . . .
H8A H 0.2551 1.5670 0.7242 0.043 Uiso 1 1 calc R . . . .
H8B H 0.3193 1.5519 0.7411 0.043 Uiso 1 1 calc R . . . .
C63 C 0.0809(9) 1.5282(14) -0.0112(8) 0.029(6) Uani 1 1 d . . . . .
H63A H 0.0421 1.5486 -0.0151 0.035 Uiso 1 1 calc R . . . .
H63B H 0.0999 1.5577 0.0163 0.035 Uiso 1 1 calc R . . . .
C114 C 0.1106(7) 1.2075(17) 0.3982(6) 0.026(6) Uani 1 1 d . U . . .
H11D H 0.0767 1.2142 0.3763 0.032 Uiso 1 1 calc R . . . .
H11E H 0.1225 1.1471 0.3979 0.032 Uiso 1 1 calc R . . . .
O59 O 0.0040(5) 0.8679(11) 0.1794(5) 0.028(4) Uani 1 1 d . U . . .
O54 O 0.4312(2) 0.9306(4) 0.24412(19) 0.0039(11) Uani 1 1 d . . . . .
H54C H 0.4612 0.9209 0.2623 0.006 Uiso 1 1 d G . . . .
H54D H 0.4161 0.9775 0.2524 0.006 Uiso 1 1 d G . . . .
Mo4 Mo 0.19715(7) 1.17664(13) 0.07190(6) 0.0146(4) Uani 1 1 d . . . . .
O9 O 0.2687(5) 1.1812(11) 0.1152(5) 0.018(3) Uani 1 1 d . . . . .
O23 O 0.1423(5) 0.7746(11) -0.0117(4) 0.023(4) Uani 1 1 d . . . . .
N7 N -0.2506(7) 1.2465(13) 0.1359(6) 0.026(5) Uani 1 1 d . U . . .
O56 O 0.1757(5) 1.0094(11) 0.1844(5) 0.025(4) Uani 1 1 d . . . . .
H56D H 0.1502 0.9704 0.1817 0.037 Uiso 1 1 d G . . . .
H56E H 0.1613 1.0574 0.1920 0.037 Uiso 1 1 d G . . . .
Br2 Br 0.5740(9) 1.0912(18) 0.2502(8) 1.19(4) Uani 1 1 d D . . . .
C11 C 0.5203(8) 1.1929(18) 0.5817(7) 0.025(5) Uani 1 1 d . . . . .
H11W H 0.5050 1.1343 0.5798 0.030 Uiso 1 1 calc R . . . .
H11X H 0.5593 1.1898 0.5749 0.030 Uiso 1 1 calc R . . . .
C69 C -0.0070(9) 1.2575(14) -0.0711(7) 0.020(5) Uani 1 1 d . . . . .
H69A H -0.0052 1.2891 -0.1005 0.023 Uiso 1 1 calc R . . . .
H69B H -0.0417 1.2743 -0.0585 0.023 Uiso 1 1 calc R . . . .
C80 C -0.4114(9) 1.0275(19) 0.1018(9) 0.045(7) Uani 1 1 d . . . . .
H80A H -0.4363 1.0060 0.0755 0.068 Uiso 1 1 calc GR . . . .
H80B H -0.4331 1.0576 0.1233 0.068 Uiso 1 1 calc GR . . . .
H80C H -0.3918 0.9795 0.1178 0.068 Uiso 1 1 calc GR . . . .
C101 C -0.2175(5) 1.5687(10) 0.2658(5) 0.035(3) Uani 1 1 d D U . . .
H10N H -0.2203 1.5059 0.2631 0.042 Uiso 1 1 calc R . . . .
H10O H -0.2263 1.5935 0.2345 0.042 Uiso 1 1 calc R . . . .
C103 C -0.1268(9) 1.5488(18) 0.2484(8) 0.074(7) Uani 1 1 d D U . . .
H10P H -0.1280 1.4862 0.2525 0.089 Uiso 1 1 calc R . . . .
H10Q H -0.1445 1.5634 0.2170 0.089 Uiso 1 1 calc R . . . .
C46 C 0.2441(5) 1.4777(7) 0.1151(4) 0.031(3) Uani 1 1 d D U . . .
H46A H 0.2781 1.5117 0.1235 0.037 Uiso 1 1 calc R . . . .
H46B H 0.2126 1.5089 0.1262 0.037 Uiso 1 1 calc R . . . .
C33 C 0.4784(8) 1.2685(16) -0.0900(7) 0.023(5) Uani 1 1 d . U . . .
H33A H 0.5192 1.2750 -0.0862 0.028 Uiso 1 1 calc R . . . .
H33B H 0.4625 1.3266 -0.0911 0.028 Uiso 1 1 calc R . . . .
C34 C 0.4618(8) 1.2259(16) -0.1387(6) 0.026(5) Uani 1 1 d . . . . .
H34A H 0.4715 1.1646 -0.1367 0.031 Uiso 1 1 calc R . . . .
H34B H 0.4211 1.2301 -0.1462 0.031 Uiso 1 1 calc R . . . .
O12 O 0.2590(5) 0.7935(10) 0.0060(4) 0.015(3) Uani 1 1 d . . . . .
Mo8 Mo 0.33766(7) 1.32259(13) 0.59216(6) 0.0141(4) Uani 1 1 d . . . . .
Br3 Br 0.19159(10) 1.8098(2) 0.71330(8) 0.0313(6) Uani 1 1 d . . . . .
O15 O 0.4512(5) 0.9917(12) 0.1188(5) 0.031(4) Uani 1 1 d . . . . .
N12 N 0.4650(6) 1.0819(12) 0.2010(5) 0.021(4) Uani 1 1 d D U . . .
H12Z H 0.4578 1.0491 0.1771 0.031 Uiso 1 1 d DG . . . .
H H 0.4343 1.1011 0.2098 0.031 Uiso 1 1 d DG . . . .
N9 N 0.0438(7) 1.2042(14) 0.4614(6) 0.024(5) Uani 1 1 d . . . . .
C22 C 0.4583(9) 1.2614(15) 0.3646(8) 0.033(6) Uani 1 1 d . . . . .
H22A H 0.4690 1.3223 0.3650 0.040 Uiso 1 1 calc R . . . .
H22B H 0.4174 1.2571 0.3593 0.040 Uiso 1 1 calc R . . . .
C70 C -0.0093(9) 1.1597(17) -0.0819(8) 0.038(7) Uani 1 1 d . . . . .
H70A H -0.0125 1.1269 -0.0531 0.046 Uiso 1 1 calc R . . . .
H70B H 0.0249 1.1415 -0.0948 0.046 Uiso 1 1 calc R . . . .
C60 C 0.0272(9) 1.2993(19) 0.1159(7) 0.036(6) Uani 1 1 d . . . . .
H60A H 0.0662 1.2996 0.1100 0.053 Uiso 1 1 calc GR . . . .
H60B H 0.0246 1.2831 0.1482 0.053 Uiso 1 1 calc GR . . . .
H60C H 0.0114 1.3563 0.1102 0.053 Uiso 1 1 calc GR . . . .
C75 C -0.3477(9) 1.4286(17) 0.1747(8) 0.036(6) Uani 1 1 d . U . . .
H75A H -0.3163 1.4625 0.1897 0.043 Uiso 1 1 calc R . . . .
H75B H -0.3639 1.3958 0.1991 0.043 Uiso 1 1 calc R . . . .
C98 C -0.2243(5) 1.4991(6) 0.3607(4) 0.034(3) Uani 1 1 d D U . . .
H98A H -0.1997 1.4771 0.3384 0.041 Uiso 1 1 calc DR . . . .
H98B H -0.2586 1.4646 0.3580 0.041 Uiso 1 1 calc DR . . . .
C104 C -0.0675(9) 1.5814(14) 0.2554(7) 0.062(6) Uani 1 1 d . U . . .
H10R H -0.0462 1.5561 0.2320 0.094 Uiso 1 1 calc GR . . . .
H10S H -0.0506 1.5655 0.2864 0.094 Uiso 1 1 calc GR . . . .
H10T H -0.0674 1.6436 0.2523 0.094 Uiso 1 1 calc GR . . . .
C61 C 0.0405(8) 1.3822(15) -0.0382(7) 0.018(5) Uani 1 1 d . U . . .
H61A H 0.0021 1.4012 -0.0353 0.022 Uiso 1 1 calc R . . . .
H61B H 0.0499 1.4012 -0.0689 0.022 Uiso 1 1 calc R . . . .
C26 C 0.4856(8) 1.2392(17) 0.0451(7) 0.027(6) Uani 1 1 d . . . . .
H26A H 0.4462 1.2394 0.0511 0.033 Uiso 1 1 calc R . . . .
H26B H 0.4988 1.1795 0.0467 0.033 Uiso 1 1 calc R . . . .
C39 C 0.5536(9) 1.0187(16) -0.0464(9) 0.028(6) Uani 1 1 d . . . . .
H39A H 0.5298 0.9931 -0.0726 0.033 Uiso 1 1 calc R . . . .
H39B H 0.5424 0.9943 -0.0174 0.033 Uiso 1 1 calc R . . . .
Mo2 Mo 0.40636(7) 0.97992(13) 0.06799(6) 0.0162(4) Uani 1 1 d . . . . .
O32 O 0.2646(5) 1.3093(11) 0.6160(4) 0.015(3) Uani 1 1 d . . . . .
Br4 Br 0.19146(9) 1.6793(2) 0.21311(8) 0.0310(6) Uani 1 1 d . . . . .
O66 O -0.1744(6) 0.9794(12) 0.3150(5) 0.027(4) Uani 1 1 d . . . . .
H66 H -0.1610 0.9461 0.2950 0.041 Uiso 1 1 d G . . . .
O64 O -0.0049(6) 1.1227(13) 0.3170(5) 0.046(5) Uani 1 1 d . . . . .
H64 H 0.0016 1.1312 0.2885 0.068 Uiso 1 1 d G . . . .
C78 C -0.3271(8) 1.1310(15) 0.1211(7) 0.026(6) Uani 1 1 d . . . . .
H78A H -0.3046 1.0859 0.1380 0.031 Uiso 1 1 calc R . . . .
H78B H -0.3476 1.1615 0.1438 0.031 Uiso 1 1 calc R . . . .
C16 C 0.6146(7) 1.4952(13) 0.4488(7) 0.021(5) Uani 1 1 d . . . . .
H16A H 0.6242 1.4743 0.4189 0.032 Uiso 1 1 calc GR . . . .
H16B H 0.6383 1.4673 0.4739 0.032 Uiso 1 1 calc GR . . . .
H16C H 0.6204 1.5570 0.4506 0.032 Uiso 1 1 calc GR . . . .
C109 C -0.0083(8) 1.2379(17) 0.4272(8) 0.026(5) Uani 1 1 d . U . . .
H10A H -0.0106 1.2030 0.3986 0.031 Uiso 1 1 calc R . . . .
H10B H -0.0423 1.2265 0.4422 0.031 Uiso 1 1 calc R . . . .
C67 C 0.1594(9) 1.224(2) -0.1176(9) 0.051(8) Uani 1 1 d . U . . .
H67A H 0.1901 1.2268 -0.0922 0.061 Uiso 1 1 calc R . . . .
H67B H 0.1455 1.1645 -0.1180 0.061 Uiso 1 1 calc R . . . .
C43 C 0.1245(5) 1.4282(13) 0.2585(7) 0.054(6) Uani 1 1 d D U . . .
H43A H 0.1421 1.4218 0.2907 0.065 Uiso 1 1 calc R . . . .
H43B H 0.1220 1.4900 0.2517 0.065 Uiso 1 1 calc R . . . .
C99 C -0.1932(5) 1.4945(8) 0.4136(4) 0.030(3) Uani 1 1 d D . . . .
H99A H -0.1727 1.4400 0.4179 0.036 Uiso 1 1 calc R . . . .
H99B H -0.1660 1.5416 0.4183 0.036 Uiso 1 1 calc R . . . .
C72 C -0.0665(8) 1.0487(14) -0.1359(8) 0.049(6) Uani 1 1 d . U . . .
H72A H -0.0322 1.0329 -0.1486 0.073 Uiso 1 1 calc GR . . . .
H72B H -0.0978 1.0426 -0.1599 0.073 Uiso 1 1 calc GR . . . .
H72C H -0.0720 1.0112 -0.1097 0.073 Uiso 1 1 calc GR . . . .
C31 C 0.3053(7) 1.2994(18) -0.0522(7) 0.027(5) Uani 1 1 d . . . . .
H31A H 0.2970 1.2733 -0.0227 0.032 Uiso 1 1 calc R . . . .
H31B H 0.2923 1.2593 -0.0775 0.032 Uiso 1 1 calc R . . . .
C48 C 0.2321(6) 1.5524(9) 0.0330(5) 0.038(3) Uani 1 1 d D . . . .
H48A H 0.2279 1.5402 -0.0003 0.057 Uiso 1 1 calc GR . . . .
H48B H 0.2666 1.5840 0.0411 0.057 Uiso 1 1 calc GR . . . .
H48C H 0.2007 1.5866 0.0408 0.057 Uiso 1 1 calc GR . . . .
O2 O 0.3266(5) 1.0178(10) 0.1119(4) 0.013(3) Uani 1 1 d . U . . .
Mo7 Mo 0.19746(7) 1.31271(14) 0.57203(7) 0.0160(4) Uani 1 1 d . . . . .
Br5 Br 0.26980(11) 1.44490(19) 0.43105(8) 0.0313(6) Uani 1 1 d . . . . .
O57 O 0.1157(5) 0.8511(9) 0.1611(5) 0.020(3) Uani 1 1 d . . . . .
H57C H 0.1442 0.8210 0.1720 0.030 Uiso 1 1 d G . . . .
H57D H 0.1205 0.8690 0.1335 0.030 Uiso 1 1 d G . . . .
C105 C 0.0406(8) 1.2429(18) 0.5115(7) 0.031(6) Uani 1 1 d . . . . .
H10C H 0.0726 1.2209 0.5321 0.037 Uiso 1 1 calc R . . . .
H10D H 0.0451 1.3054 0.5094 0.037 Uiso 1 1 calc R . . . .
C108 C 0.0313(9) 1.1808(19) 0.6195(8) 0.037(5) Uani 1 1 d . . . . .
H10E H 0.0121 1.1258 0.6184 0.055 Uiso 1 1 calc GR . . . .
H10F H 0.0372 1.2008 0.6516 0.055 Uiso 1 1 calc GR . . . .
H10G H 0.0671 1.1744 0.6073 0.055 Uiso 1 1 calc GR . . . .
C111 C -0.0645(10) 1.351(2) 0.3844(9) 0.044(7) Uani 1 1 d . U . . .
H11F H -0.0695 1.3116 0.3576 0.053 Uiso 1 1 calc R . . . .
H11G H -0.0949 1.3401 0.4038 0.053 Uiso 1 1 calc R . . . .
C83 C -0.1417(5) 1.0678(8) 0.1837(4) 0.029(2) Uani 1 1 d . U . . .
H83A H -0.1051 1.0507 0.1747 0.034 Uiso 1 1 calc R . . . .
H83B H -0.1365 1.0995 0.2134 0.034 Uiso 1 1 calc R . . . .
C37 C 0.4811(8) 1.1320(15) -0.0432(8) 0.018(5) Uani 1 1 d . U . . .
H37A H 0.4595 1.1003 -0.0686 0.022 Uiso 1 1 calc R . . . .
H37B H 0.4713 1.1079 -0.0137 0.022 Uiso 1 1 calc R . . . .
C129 C 0.2139(7) 0.8010(11) 0.3329(6) 0.023(4) Uani 1 1 d D U . . .
H12H H 0.2393 0.8422 0.3203 0.027 Uiso 1 1 calc DR . . . .
H12I H 0.1970 0.7665 0.3065 0.027 Uiso 1 1 calc DR . . . .
C131 C 0.1541(11) 0.9276(12) 0.3151(11) 0.199(13) Uani 1 1 d D U . . .
H13F H 0.1887 0.9379 0.3008 0.239 Uiso 1 1 calc DR . . . .
H13G H 0.1494 0.9778 0.3350 0.239 Uiso 1 1 calc DR . . . .
C96 C -0.4650(5) 1.5307(9) 0.3173(4) 0.034(3) Uani 1 1 d . . . . .
H96A H -0.4958 1.4968 0.3025 0.052 Uiso 1 1 calc GR . . . .
H96B H -0.4741 1.5915 0.3141 0.052 Uiso 1 1 calc GR . . . .
H96C H -0.4585 1.5159 0.3503 0.052 Uiso 1 1 calc GR . . . .
O61 O 0.0163(7) 1.1686(14) 0.2276(6) 0.053(5) Uani 1 1 d D . . . .
Br6 Br 0.26998(11) 1.04445(19) -0.06894(8) 0.0332(7) Uani 1 1 d . . . . .
Mo11 Mo 0.18811(7) 1.68273(14) 0.53641(7) 0.0164(4) Uani 1 1 d . . . . .
O71 O 0.2024(5) 1.4548(11) 0.5950(5) 0.024(4) Uani 1 1 d . U . . .
H71 H 0.2022 1.4672 0.6288 0.029 Uiso 1 1 calc R . . . .
O65 O -0.1283(6) 0.8236(12) 0.2943(5) 0.037(4) Uani 1 1 d . . . . .
H65C H -0.0952 0.8333 0.2869 0.055 Uiso 1 1 d G . . . .
H65D H -0.1262 0.8057 0.3228 0.055 Uiso 1 1 d G . . . .
O68 O -0.3229(6) 1.3275(11) 0.3284(4) 0.029(4) Uani 1 1 d . . . . .
H68D H -0.2901 1.3187 0.3201 0.043 Uiso 1 1 d G . . . .
H68E H -0.3206 1.3325 0.3583 0.043 Uiso 1 1 d G . . . .
C119 C 0.0787(9) 0.9640(18) 0.4912(8) 0.034(6) Uani 1 1 d . . . . .
H11H H 0.0396 0.9450 0.4882 0.041 Uiso 1 1 calc R . . . .
H11I H 0.0984 0.9358 0.5187 0.041 Uiso 1 1 calc R . . . .
C110 C -0.0092(8) 1.3311(12) 0.4129(7) 0.019(4) Uani 1 1 d . . . . .
H11J H 0.0217 1.3429 0.3942 0.023 Uiso 1 1 calc R . . . .
H11K H -0.0046 1.3678 0.4408 0.023 Uiso 1 1 calc R . . . .
C107 C -0.0052(10) 1.2479(16) 0.5891(7) 0.029(5) Uani 1 1 d . U . . .
H10H H 0.0125 1.3047 0.5931 0.034 Uiso 1 1 calc R . . . .
H10I H -0.0421 1.2517 0.6007 0.034 Uiso 1 1 calc R . . . .
C97 C -0.2381(5) 1.5948(6) 0.3508(3) 0.025(3) Uani 1 1 d D U . . .
H97A H -0.2656 1.6148 0.3712 0.030 Uiso 1 1 calc R . . . .
H97B H -0.2042 1.6298 0.3571 0.030 Uiso 1 1 calc DR . . . .
C94 C -0.3652(8) 1.5789(18) 0.3153(8) 0.051(7) Uani 1 1 d D U . . .
H94A H -0.3763 1.6387 0.3086 0.061 Uiso 1 1 calc R . . . .
H94B H -0.3567 1.5717 0.3492 0.061 Uiso 1 1 calc R . . . .
C25 C 0.4904(8) 1.2753(16) -0.0046(8) 0.020(5) Uani 1 1 d . U . . .
H25A H 0.4750 1.3338 -0.0060 0.024 Uiso 1 1 calc R . . . .
H25B H 0.5303 1.2800 -0.0086 0.024 Uiso 1 1 calc R . . . .
C45 C 0.2504(6) 1.3883(8) 0.1399(4) 0.039(4) Uani 1 1 d D U . . .
H45A H 0.2155 1.3565 0.1318 0.047 Uiso 1 1 calc DR . . . .
H45B H 0.2800 1.3567 0.1263 0.047 Uiso 1 1 calc R . . . .
C51 C 0.4274(10) 1.4394(13) 0.2012(9) 0.088(7) Uani 1 1 d D U . . .
H51A H 0.4329 1.4335 0.2354 0.106 Uiso 1 1 calc R . . . .
H51B H 0.4553 1.4032 0.1881 0.106 Uiso 1 1 calc R . . . .
O3 O 0.2005(4) 1.0323(8) 0.0966(4) 0.006(3) Uani 1 1 d . U . . .
H3 H 0.2002 1.0193 0.1303 0.008 Uiso 1 1 calc R . . . .
Mo10 Mo 0.33018(7) 1.69137(13) 0.54020(6) 0.0149(4) Uani 1 1 d . . . . .
C57 C 0.0399(7) 1.2466(14) 0.0109(6) 0.016(4) Uani 1 1 d . U . . .
H57A H 0.0714 1.2700 0.0315 0.019 Uiso 1 1 calc R . . . .
H57B H 0.0449 1.1840 0.0095 0.019 Uiso 1 1 calc R . . . .
C54 C 0.2958(10) 1.2618(18) 0.2558(6) 0.037(7) Uani 1 1 d D . . . .
H54A H 0.3344 1.2827 0.2616 0.044 Uiso 1 1 calc R . . . .
H54B H 0.2739 1.2879 0.2790 0.044 Uiso 1 1 calc R . . . .
C90 C -0.2948(9) 1.7267(16) 0.2435(6) 0.025(5) Uani 1 1 d . U . . .
H90A H -0.3331 1.7046 0.2371 0.030 Uiso 1 1 calc R . . . .
H90B H -0.2727 1.7036 0.2196 0.030 Uiso 1 1 calc R . . . .
C120 C 0.1071(10) 0.9365(18) 0.4450(8) 0.043(7) Uani 1 1 d . . . . .
H12U H 0.0824 0.9521 0.4173 0.065 Uiso 1 1 calc GR . . . .
H12V H 0.1133 0.8748 0.4453 0.065 Uiso 1 1 calc GR . . . .
H12W H 0.1426 0.9661 0.4447 0.065 Uiso 1 1 calc GR . . . .
C82 C -0.1754(10) 1.1209(18) 0.1447(8) 0.075(8) Uani 1 1 d . U . . .
H82A H -0.1984 1.0830 0.1232 0.090 Uiso 1 1 calc R . . . .
H82B H -0.1502 1.1540 0.1269 0.090 Uiso 1 1 calc R . . . .
C68 C 0.1822(7) 1.2346(12) -0.1568(6) 0.056(4) Uani 1 1 d . U . . .
H68A H 0.2057 1.1856 -0.1619 0.084 Uiso 1 1 calc GR . . . .
H68B H 0.2046 1.2867 -0.1547 0.084 Uiso 1 1 calc GR . . . .
H68C H 0.1529 1.2396 -0.1827 0.084 Uiso 1 1 calc GR . . . .
O50 O 0.2966(5) 1.6740(11) 0.7414(5) 0.022(3) Uani 1 1 d . U . . .
H50 H 0.2680 1.7014 0.7319 0.033 Uiso 1 1 calc GR . . . .
C130 C 0.1689(8) 0.8504(13) 0.3510(5) 0.043(5) Uani 1 1 d D . . . .
H13H H 0.1813 0.8729 0.3823 0.052 Uiso 1 1 calc R . . . .
H13I H 0.1360 0.8138 0.3530 0.052 Uiso 1 1 calc DR . . . .
C115 C 0.1571(9) 1.266(2) 0.3839(8) 0.049(7) Uani 1 1 d . U . . .
H11L H 0.1901 1.2634 0.4071 0.059 Uiso 1 1 calc R . . . .
H11M H 0.1442 1.3260 0.3813 0.059 Uiso 1 1 calc R . . . .
O48 O 0.0780(6) 1.5140(12) 0.4944(5) 0.028(4) Uani 1 1 d . U . . .
C64 C 0.1068(8) 1.5546(17) -0.0512(7) 0.032(6) Uani 1 1 d . . . . .
H64A H 0.0862 1.5310 -0.0793 0.048 Uiso 1 1 calc GR . . . .
H64B H 0.1451 1.5336 -0.0486 0.048 Uiso 1 1 calc GR . . . .
H64C H 0.1068 1.6170 -0.0531 0.048 Uiso 1 1 calc GR . . . .
Mo5 Mo 0.12153(7) 0.99873(14) 0.04487(6) 0.0155(4) Uani 1 1 d . . . . .
O26 O 0.3259(5) 1.4739(10) 0.6110(4) 0.013(3) Uani 1 1 d . U . . .
O58 O 0.1283(6) 1.1676(13) 0.2044(5) 0.032(4) Uani 1 1 d . . . . .
C113 C 0.0992(7) 1.2336(16) 0.4469(7) 0.020(5) Uani 1 1 d . . . . .
H11N H 0.1292 1.2104 0.4693 0.024 Uiso 1 1 calc R . . . .
H11O H 0.1010 1.2965 0.4491 0.024 Uiso 1 1 calc R . . . .
C55 C 0.2944(11) 1.1655(15) 0.2596(7) 0.040(6) Uani 1 1 d D . . . .
H55A H 0.3127 1.1410 0.2338 0.048 Uiso 1 1 calc R . . . .
H55B H 0.2553 1.1467 0.2558 0.048 Uiso 1 1 calc R . . . .
C88 C -0.0939(8) 1.4699(17) 0.1271(7) 0.034(5) Uani 1 1 d . U . . .
H88A H -0.0683 1.4898 0.1055 0.051 Uiso 1 1 calc GR . . . .
H88B H -0.0727 1.4448 0.1544 0.051 Uiso 1 1 calc GR . . . .
H88C H -0.1156 1.5182 0.1366 0.051 Uiso 1 1 calc GR . . . .
C100 C -0.2351(7) 1.5012(16) 0.4498(6) 0.044(6) Uani 1 1 d D . . . .
H10U H -0.2541 1.5564 0.4465 0.066 Uiso 1 1 calc GR . . . .
H10V H -0.2155 1.4964 0.4810 0.066 Uiso 1 1 calc GR . . . .
H10W H -0.2624 1.4552 0.4447 0.066 Uiso 1 1 calc GR . . . .
C38 C 0.5445(8) 1.1140(15) -0.0463(7) 0.018(5) Uani 1 1 d . U . . .
H38A H 0.5560 1.1393 -0.0751 0.022 Uiso 1 1 calc R . . . .
H38B H 0.5670 1.1400 -0.0195 0.022 Uiso 1 1 calc R . . . .
C28 C 0.5178(9) 1.2543(15) 0.1299(8) 0.031(5) Uani 1 1 d . . . . .
H28A H 0.5322 1.1959 0.1308 0.047 Uiso 1 1 calc GR . . . .
H28B H 0.4798 1.2541 0.1382 0.047 Uiso 1 1 calc GR . . . .
H28C H 0.5411 1.2898 0.1519 0.047 Uiso 1 1 calc GR . . . .
C32 C 0.2712(8) 1.3851(16) -0.0598(7) 0.027(5) Uani 1 1 d . U . . .
H32A H 0.2704 1.4032 -0.0921 0.041 Uiso 1 1 calc GR . . . .
H32B H 0.2887 1.4295 -0.0394 0.041 Uiso 1 1 calc GR . . . .
H32C H 0.2332 1.3757 -0.0524 0.041 Uiso 1 1 calc GR . . . .
N11 N 0.0677(3) 1.8014(5) 0.7633(2) 0.0078(14) Uani 1 1 d D . . . .
H11Y H 0.0408 1.8296 0.7482 0.012 Uiso 1 1 d DG . . . .
HA H 0.0881 1.7787 0.7438 0.012 Uiso 1 1 d DG . . . .
C35 C 0.4893(9) 1.2654(18) -0.1777(8) 0.041(6) Uani 1 1 d . U . . .
H35A H 0.4760 1.3249 -0.1815 0.049 Uiso 1 1 calc R . . . .
H35B H 0.5296 1.2679 -0.1679 0.049 Uiso 1 1 calc R . . . .
Mo6 Mo 0.18781(7) 0.80678(14) 0.03618(6) 0.0170(4) Uani 1 1 d . . . . .
O38 O 0.2048(6) 1.2219(11) 0.5392(5) 0.025(4) Uani 1 1 d . . . . .
O53 O 0.5353(5) 0.9014(11) 0.3003(5) 0.036(4) Uani 1 1 d D . . . .
C89 C -0.2697(9) 1.6963(15) 0.2918(7) 0.034(6) Uani 1 1 d . . . . .
H89A H -0.2332 1.7243 0.2986 0.041 Uiso 1 1 calc R . . . .
H89B H -0.2937 1.7178 0.3147 0.041 Uiso 1 1 calc R . . . .
C122 C 0.3249(8) 0.6298(15) 0.3610(7) 0.024(5) Uani 1 1 d . . . . .
H12J H 0.3079 0.6018 0.3866 0.029 Uiso 1 1 calc R . . . .
H12K H 0.3562 0.6652 0.3746 0.029 Uiso 1 1 calc R . . . .
C76 C -0.3916(10) 1.489(2) 0.1507(10) 0.054(8) Uani 1 1 d . . . . .
H76A H -0.3771 1.5158 0.1241 0.081 Uiso 1 1 calc GR . . . .
H76B H -0.4008 1.5328 0.1726 0.081 Uiso 1 1 calc GR . . . .
H76C H -0.4250 1.4562 0.1401 0.081 Uiso 1 1 calc GR . . . .
C49 C 0.3202(9) 1.434(2) 0.2087(9) 0.050(7) Uani 1 1 d . U . . .
H49A H 0.3143 1.4957 0.2047 0.060 Uiso 1 1 calc R . . . .
H49B H 0.3302 1.4228 0.2422 0.060 Uiso 1 1 calc R . . . .
C56 C 0.3230(11) 1.1283(19) 0.3061(7) 0.062(8) Uani 1 1 d D U . . .
H56A H 0.3247 1.0660 0.3039 0.093 Uiso 1 1 calc GR . . . .
H56B H 0.3015 1.1442 0.3315 0.093 Uiso 1 1 calc GR . . . .
H56C H 0.3606 1.1513 0.3121 0.093 Uiso 1 1 calc GR . . . .
C84 C -0.1771(5) 0.9966(9) 0.1865(4) 0.039(3) Uani 1 1 d . . . . .
H84A H -0.1875 0.9738 0.1553 0.058 Uiso 1 1 calc GR . . . .
H84B H -0.2105 1.0142 0.2001 0.058 Uiso 1 1 calc GR . . . .
H84C H -0.1578 0.9524 0.2059 0.058 Uiso 1 1 calc GR . . . .
C40 C 0.6147(8) 0.9948(17) -0.0506(7) 0.038(7) Uani 1 1 d . . . . .
H40A H 0.6287 1.0295 -0.0749 0.058 Uiso 1 1 calc GR . . . .
H40B H 0.6170 0.9344 -0.0587 0.058 Uiso 1 1 calc GR . . . .
H40C H 0.6370 1.0055 -0.0210 0.058 Uiso 1 1 calc GR . . . .
C71 C -0.0626(8) 1.1425(16) -0.1190(9) 0.042(6) Uani 1 1 d . . . . .
H71A H -0.0966 1.1570 -0.1046 0.050 Uiso 1 1 calc R . . . .
H71B H -0.0608 1.1804 -0.1460 0.050 Uiso 1 1 calc R . . . .
O60 O -0.0124(6) 0.8262(13) 0.2733(5) 0.044(5) Uani 1 1 d . . . . .
H60 H 0.0152 0.7912 0.2729 0.067 Uiso 1 1 d G . . . .
C36 C 0.4812(8) 1.2231(13) -0.2244(6) 0.051(5) Uani 1 1 d . U . . .
H36A H 0.5042 1.2517 -0.2455 0.076 Uiso 1 1 calc GR . . . .
H36B H 0.4422 1.2270 -0.2369 0.076 Uiso 1 1 calc GR . . . .
H36C H 0.4920 1.1630 -0.2213 0.076 Uiso 1 1 calc GR . . . .
Mo3 Mo 0.33747(7) 1.16665(13) 0.09165(6) 0.0161(4) Uani 1 1 d . . . . .
O39 O 0.1519(5) 1.2850(12) 0.6142(5) 0.028(4) Uani 1 1 d . . . . .
O11 O 0.1397(5) 0.8801(10) 0.0692(4) 0.015(2) Uani 1 1 d . U . . .
Mo12 Mo 0.12187(6) 1.49044(14) 0.54519(6) 0.0166(5) Uani 1 1 d . . . . .
N5 N 0.2635(7) 1.3859(13) 0.1928(4) 0.048(5) Uani 1 1 d D . . . .
O8 O 0.3824(6) 1.0951(11) 0.0537(5) 0.018(3) Uani 1 1 d . U . . .
Mo9 Mo 0.40683(7) 1.50919(13) 0.56838(7) 0.0167(4) Uani 1 1 d . . . . .
C102 C -0.1562(4) 1.5947(8) 0.2861(4) 0.050(4) Uani 1 1 d D U . . .
H10X H -0.1502 1.6572 0.2862 0.060 Uiso 1 1 calc DR . . . .
H10Y H -0.1456 1.5712 0.3175 0.060 Uiso 1 1 calc DR . . . .
O17 O 0.3789(5) 1.1758(12) 0.1436(5) 0.022(3) Uani 1 1 d . U . . .
Cr2 Cr 0.26372(12) 1.5027(3) 0.56356(11) 0.0108(7) Uani 1 1 d . . . . .
C93 C -0.3151(8) 1.5532(18) 0.2893(8) 0.039(6) Uani 1 1 d D U . . .
H93A H -0.3068 1.4924 0.2961 0.047 Uiso 1 1 calc R . . . .
H93B H -0.3265 1.5579 0.2557 0.047 Uiso 1 1 calc R . . . .
Cr1 Cr 0.26353(13) 0.9866(3) 0.06280(10) 0.0122(7) Uani 1 1 d . . . . .
O7 O 0.3848(5) 0.8608(10) 0.0826(4) 0.010(3) Uani 1 1 d . U . . .
N6 N 0.0413(6) 1.2832(12) -0.0374(6) 0.017(4) Uani 1 1 d . U . . .
C15 C 0.5540(9) 1.4751(16) 0.4536(8) 0.026(6) Uani 1 1 d . . . . .
H15A H 0.5306 1.5025 0.4277 0.031 Uiso 1 1 calc R . . . .
H15B H 0.5441 1.5004 0.4829 0.031 Uiso 1 1 calc R . . . .
O31 O 0.2016(5) 1.5382(11) 0.5156(5) 0.018(3) Uani 1 1 d . . . . .
H31 H 0.2057 1.5255 0.4824 0.021 Uiso 1 1 calc R . . . .
N4 N 0.4621(6) 1.2253(12) -0.0459(5) 0.013(4) Uani 1 1 d . U . . .
O19 O 0.1539(5) 1.2064(10) 0.1122(4) 0.017(3) Uani 1 1 d . . . . .
C42 C 0.1640(5) 1.3865(9) 0.2248(4) 0.034(2) Uani 1 1 d D U . . .
H42A H 0.1434 1.3847 0.1934 0.041 Uiso 1 1 calc R . . . .
H42B H 0.1706 1.3267 0.2348 0.041 Uiso 1 1 calc DR . . . .
O16 O 0.4498(5) 0.9602(10) 0.0241(5) 0.025(4) Uani 1 1 d . . . . .
C2 C 0.3157(8) 1.0003(15) 0.1591(6) 0.016(4) Uani 1 1 d . U . . .
H2D H 0.2820 1.0320 0.1652 0.019 Uiso 1 1 calc R . . . .
H2E H 0.3469 1.0233 0.1802 0.019 Uiso 1 1 calc R . . . .
O49 O 0.0761(5) 1.4640(12) 0.5873(5) 0.024(4) Uani 1 1 d . U . . .
C92 C -0.3216(10) 1.8598(17) 0.1931(7) 0.058(8) Uani 1 1 d . . . . .
H92A H -0.3027 1.8333 0.1686 0.086 Uiso 1 1 calc GR . . . .
H92B H -0.3177 1.9219 0.1915 0.086 Uiso 1 1 calc GR . . . .
H92C H -0.3610 1.8447 0.1888 0.086 Uiso 1 1 calc GR . . . .
O37 O 0.1481(5) 1.3821(9) 0.5272(4) 0.020(3) Uani 1 1 d . U . . .
C58 C -0.0138(9) 1.2653(19) 0.0323(8) 0.036(6) Uani 1 1 d . . . . .
H58A H -0.0453 1.2351 0.0150 0.043 Uiso 1 1 calc R . . . .
H58B H -0.0217 1.3272 0.0313 0.043 Uiso 1 1 calc R . . . .
O42 O 0.4480(5) 1.5256(11) 0.5253(5) 0.027(4) Uani 1 1 d . U . . .
N3 N 0.4613(7) 1.2649(14) 0.4530(7) 0.023(5) Uani 1 1 d . . . . .
C27 C 0.5184(9) 1.2903(17) 0.0812(7) 0.026(5) Uani 1 1 d . U . . .
H27A H 0.5036 1.3492 0.0805 0.031 Uiso 1 1 calc R . . . .
H27B H 0.5572 1.2933 0.0737 0.031 Uiso 1 1 calc R . . . .
O20 O 0.2026(6) 1.2675(11) 0.0382(5) 0.022(4) Uani 1 1 d . . . . .
C118 C 0.0813(10) 1.0609(19) 0.4976(9) 0.032(7) Uani 1 1 d . . . . .
H11P H 0.1189 1.0815 0.4932 0.039 Uiso 1 1 calc R . . . .
H11Q H 0.0738 1.0754 0.5296 0.039 Uiso 1 1 calc R . . . .
O24 O 0.1912(5) 0.7240(11) 0.0757(5) 0.020(3) Uani 1 1 d . U . . .
N8 N -0.2615(6) 1.6037(13) 0.3002(4) 0.025(3) Uani 1 1 d D U . . .
O5 O 0.2019(5) 0.9489(10) 0.0142(4) 0.011(3) Uani 1 1 d . U . . .
H5 H 0.2060 0.9609 -0.0191 0.014 Uiso 1 1 calc R . . . .
C41 C 0.2222(5) 1.4283(10) 0.2201(5) 0.044(4) Uani 1 1 d D U . . .
H41A H 0.2150 1.4858 0.2066 0.053 Uiso 1 1 calc R . . . .
H41B H 0.2405 1.4368 0.2519 0.053 Uiso 1 1 calc R . . . .
O27 O 0.2638(5) 1.6216(10) 0.5896(4) 0.014(3) Uani 1 1 d . U . . .
C106 C -0.0133(7) 1.2250(16) 0.5356(7) 0.025(5) Uani 1 1 d . U . . .
H10J H -0.0233 1.1640 0.5319 0.030 Uiso 1 1 calc R . . . .
H10K H -0.0443 1.2591 0.5202 0.030 Uiso 1 1 calc R . . . .
O36 O 0.1407(6) 1.6062(11) 0.5696(5) 0.024(3) Uani 1 1 d . U . . .
C18 C 0.3693(6) 1.1749(14) 0.4476(6) 0.015(4) Uani 1 1 d . . . . .
H18A H 0.3826 1.1368 0.4737 0.018 Uiso 1 1 calc R . . . .
H18B H 0.3783 1.1485 0.4184 0.018 Uiso 1 1 calc R . . . .
O77 O 0.3858(6) 1.6277(11) 0.5841(5) 0.023(4) Uani 1 1 d . U . . .
C12 C 0.5189(9) 1.2272(16) 0.6326(7) 0.035(6) Uani 1 1 d . . . . .
H12X H 0.5365 1.2834 0.6355 0.052 Uiso 1 1 calc GR . . . .
H12Y H 0.5389 1.1876 0.6545 0.052 Uiso 1 1 calc GR . . . .
HB H 0.4804 1.2318 0.6395 0.052 Uiso 1 1 calc GR . . . .
O33 O 0.3846(5) 1.3928(10) 0.5544(5) 0.016(3) Uani 1 1 d . . . . .
C1 C 0.2566(8) 0.8600(17) 0.1384(7) 0.029(5) Uani 1 1 d . U . . .
H1D H 0.2539 0.7988 0.1463 0.035 Uiso 1 1 calc R . . . .
H1E H 0.2214 0.8877 0.1443 0.035 Uiso 1 1 calc R . . . .
O21 O 0.0788(5) 1.0274(11) 0.0852(5) 0.021(4) Uani 1 1 d D . . . .
C10 C 0.4854(8) 1.2517(16) 0.5423(7) 0.021(5) Uani 1 1 d . U . . .
H10L H 0.4459 1.2537 0.5479 0.025 Uiso 1 1 calc R . . . .
H10M H 0.5002 1.3106 0.5437 0.025 Uiso 1 1 calc R . . . .
O14 O 0.3696(5) 0.7727(11) -0.0040(5) 0.019(4) Uani 1 1 d . . . . .
C53 C 0.2707(8) 1.2855(15) 0.2061(6) 0.022(4) Uani 1 1 d D U . . .
H53A H 0.2337 1.2585 0.2006 0.026 Uiso 1 1 calc R . . . .
H53B H 0.2942 1.2593 0.1841 0.026 Uiso 1 1 calc R . . . .
O44 O 0.3700(5) 1.7145(11) 0.4954(5) 0.023(4) Uani 1 1 d . U . . .
C91 C -0.2957(9) 1.8277(17) 0.2406(7) 0.036(6) Uani 1 1 d . U . . .
H91A H -0.3170 1.8505 0.2650 0.043 Uiso 1 1 calc R . . . .
H91B H -0.2573 1.8494 0.2465 0.043 Uiso 1 1 calc R . . . .
O30 O 0.2674(5) 1.3840(10) 0.5389(5) 0.015(3) Uani 1 1 d . U . . .
H30 H 0.2699 1.3764 0.5050 0.018 Uiso 1 1 calc R . . . .
C9 C 0.4910(7) 1.2131(15) 0.4953(7) 0.016(5) Uani 1 1 d . U . . .
H9A H 0.4755 1.1547 0.4946 0.019 Uiso 1 1 calc R . . . .
H9B H 0.5308 1.2083 0.4913 0.019 Uiso 1 1 calc R . . . .
O70 O 0.3233(5) 1.5462(10) 0.5256(4) 0.012(3) Uani 1 1 d . U . . .
H70 H 0.3193 1.5291 0.4922 0.015 Uiso 1 1 calc R . . . .
C135 C 0.3707(8) 0.8933(16) 0.4182(8) 0.029(5) Uani 1 1 d . . . . .
H13J H 0.3513 0.9206 0.4426 0.035 Uiso 1 1 calc R . . . .
H13K H 0.3931 0.8455 0.4325 0.035 Uiso 1 1 calc R . . . .
O41 O 0.3811(5) 1.3104(11) 0.6454(5) 0.021(3) Uani 1 1 d . . . . .
C65 C 0.0960(7) 1.2487(17) -0.0540(7) 0.026(5) Uani 1 1 d . U . . .
H65A H 0.1269 1.2631 -0.0302 0.031 Uiso 1 1 calc R . . . .
H65B H 0.0935 1.1857 -0.0555 0.031 Uiso 1 1 calc R . . . .
O6 O 0.2690(5) 1.1096(10) 0.0391(4) 0.013(3) Uani 1 1 d . . . . .
H6 H 0.2719 1.1184 0.0053 0.016 Uiso 1 1 calc R . . . .
C13 C 0.4788(7) 1.3626(15) 0.4538(7) 0.016(4) Uani 1 1 d . . . . .
H13Q H 0.4592 1.3914 0.4264 0.020 Uiso 1 1 calc R . . . .
H13R H 0.4667 1.3898 0.4818 0.020 Uiso 1 1 calc R . . . .
O40 O 0.3443(6) 1.2258(11) 0.5632(5) 0.023(4) Uani 1 1 d . U . . .
C73 C -0.2833(7) 1.3001(16) 0.1660(6) 0.021(5) Uani 1 1 d . U . . .
H73A H -0.2567 1.3322 0.1878 0.026 Uiso 1 1 calc R . . . .
H73B H -0.3041 1.2613 0.1848 0.026 Uiso 1 1 calc R . . . .
O10 O 0.1484(5) 1.1144(9) 0.0273(4) 0.013(3) Uani 1 1 d . U . . .
C121 C 0.2834(8) 0.6840(16) 0.3338(6) 0.023(5) Uani 1 1 d . . . . .
H12L H 0.2577 0.6468 0.3141 0.027 Uiso 1 1 calc R . . . .
H12M H 0.3027 0.7208 0.3130 0.027 Uiso 1 1 calc R . . . .
O18 O 0.3436(5) 1.2615(10) 0.0628(5) 0.017(4) Uani 1 1 d . . . . .
C4 C 0.2892(7) 0.9012(13) 0.2223(6) 0.012(4) Uani 1 1 d . U . . .
H4A H 0.3131 0.9405 0.2423 0.014 Uiso 1 1 calc R . . . .
H4B H 0.2506 0.9221 0.2213 0.014 Uiso 1 1 calc R . . . .
C123 C 0.3465(10) 0.5596(19) 0.3277(9) 0.046(7) Uani 1 1 d . . . . .
H12N H 0.3144 0.5268 0.3133 0.055 Uiso 1 1 calc R . . . .
H12O H 0.3635 0.5889 0.3025 0.055 Uiso 1 1 calc R . . . .
O45 O 0.3307(6) 1.7835(10) 0.5752(5) 0.018(4) Uani 1 1 d . . . . .
C5 C 0.2609(6) 1.6296(13) 0.6376(5) 0.009(3) Uani 1 1 d . U . . .
H5A H 0.2248 1.6060 0.6444 0.011 Uiso 1 1 calc R . . . .
H5B H 0.2607 1.6912 0.6451 0.011 Uiso 1 1 calc R . . . .
O47 O 0.1910(6) 1.7707(12) 0.5730(6) 0.033(4) Uani 1 1 d . . . . .
C30 C 0.3663(8) 1.3087(17) -0.0510(8) 0.027(5) Uani 1 1 d . U . . .
H30A H 0.3799 1.3457 -0.0246 0.032 Uiso 1 1 calc R . . . .
H30B H 0.3749 1.3374 -0.0798 0.032 Uiso 1 1 calc R . . . .
O1 O 0.2638(5) 0.8682(10) 0.0867(4) 0.013(3) Uani 1 1 d . . . . .
C14 C 0.5402(8) 1.3761(15) 0.4536(8) 0.022(5) Uani 1 1 d . . . . .
H14A H 0.5528 1.3490 0.4258 0.026 Uiso 1 1 calc R . . . .
H14B H 0.5602 1.3490 0.4814 0.026 Uiso 1 1 calc R . . . .
O4 O 0.3244(5) 0.9456(11) 0.0248(5) 0.015(3) Uani 1 1 d . . . . .
H4 H 0.3207 0.9630 -0.0085 0.018 Uiso 1 1 calc R . . . .
C3 C 0.3073(8) 0.9027(17) 0.1722(8) 0.021(5) Uani 1 1 d . U . . .
O13 O 0.3302(5) 0.7090(11) 0.0753(5) 0.021(4) Uani 1 1 d . U . . .
C133 C 0.2883(9) 0.796(2) 0.3997(8) 0.041(7) Uani 1 1 d . . . . .
H13L H 0.2654 0.8292 0.4197 0.049 Uiso 1 1 calc R . . . .
H13M H 0.3111 0.7561 0.4200 0.049 Uiso 1 1 calc R . . . .
O22 O 0.0789(5) 0.9757(11) -0.0046(5) 0.020(4) Uani 1 1 d . . . . .
C6 C 0.3213(7) 1.4939(15) 0.6603(6) 0.019(4) Uani 1 1 d . . . . .
H6A H 0.3571 1.4804 0.6785 0.023 Uiso 1 1 calc R . . . .
H6B H 0.2929 1.4561 0.6715 0.023 Uiso 1 1 calc R . . . .
C79 C -0.3690(9) 1.0893(17) 0.0840(7) 0.032(6) Uani 1 1 d . . . . .
H79A H -0.3897 1.1353 0.0663 0.038 Uiso 1 1 calc R . . . .
H79B H -0.3479 1.0578 0.0621 0.038 Uiso 1 1 calc R . . . .
C87 C -0.1316(8) 1.4049(18) 0.1040(7) 0.043(7) Uani 1 1 d . . . . .
H87A H -0.1091 1.3612 0.0901 0.051 Uiso 1 1 calc R . . . .
H87B H -0.1555 1.4326 0.0785 0.051 Uiso 1 1 calc R . . . .
C17 C 0.3972(6) 1.2638(15) 0.4541(7) 0.018(5) Uani 1 1 d . . . . .
H17A H 0.3888 1.2875 0.4842 0.021 Uiso 1 1 calc R . . . .
H17B H 0.3803 1.3022 0.4294 0.021 Uiso 1 1 calc R . . . .
C117 C 0.0383(9) 1.1055(16) 0.4626(8) 0.028(6) Uani 1 1 d . . . . .
H11R H 0.0421 1.0829 0.4312 0.033 Uiso 1 1 calc R . . . .
H11S H 0.0007 1.0908 0.4702 0.033 Uiso 1 1 calc R . . . .
C20 C 0.2736(8) 1.1042(17) 0.4382(7) 0.029(6) Uani 1 1 d . . . . .
H20A H 0.2875 1.0747 0.4121 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.2337 1.1142 0.4313 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.2804 1.0691 0.4662 0.043 Uiso 1 1 calc GR . . . .
C29 C 0.3975(7) 1.2225(16) -0.0464(7) 0.023(5) Uani 1 1 d . U . . .
H29A H 0.3824 1.1855 -0.0724 0.028 Uiso 1 1 calc R . . . .
H29B H 0.3888 1.1949 -0.0173 0.028 Uiso 1 1 calc R . . . .
C127 C 0.1307(9) 0.5882(16) 0.3942(8) 0.042(6) Uani 1 1 d . U . . .
H12P H 0.1103 0.6375 0.4052 0.050 Uiso 1 1 calc R . . . .
H12Q H 0.1497 0.5591 0.4217 0.050 Uiso 1 1 calc R . . . .
C85 C -0.2108(9) 1.306(2) 0.1079(7) 0.035(6) Uani 1 1 d . U . . .
H85A H -0.1906 1.2687 0.0879 0.042 Uiso 1 1 calc R . . . .
H85B H -0.2346 1.3443 0.0872 0.042 Uiso 1 1 calc R . . . .
C21 C 0.4799(8) 1.2185(17) 0.4092(8) 0.022(5) Uani 1 1 d . U . . .
H21A H 0.5209 1.2172 0.4116 0.026 Uiso 1 1 calc R . . . .
H21B H 0.4666 1.1588 0.4087 0.026 Uiso 1 1 calc R . . . .
C47 C 0.2341(8) 1.4676(11) 0.0604(6) 0.035(5) Uani 1 1 d D . . . .
H47A H 0.2640 1.4317 0.0501 0.042 Uiso 1 1 calc R . . . .
H47B H 0.1987 1.4371 0.0524 0.042 Uiso 1 1 calc R . . . .
C66 C 0.1113(9) 1.2819(19) -0.1021(8) 0.044(7) Uani 1 1 d . . . . .
H66A H 0.1237 1.3420 -0.0994 0.052 Uiso 1 1 calc R . . . .
H66B H 0.0785 1.2789 -0.1255 0.052 Uiso 1 1 calc R . . . .
C81 C -0.2147(7) 1.1851(14) 0.1718(6) 0.041(5) Uani 1 1 d . . . . .
H81A H -0.2400 1.1508 0.1890 0.049 Uiso 1 1 calc R . . . .
H81B H -0.1912 1.2201 0.1945 0.049 Uiso 1 1 calc R . . . .
C19 C 0.3035(7) 1.1897(17) 0.4462(7) 0.024(5) Uani 1 1 d . U . . .
H19A H 0.2948 1.2149 0.4758 0.029 Uiso 1 1 calc R . . . .
H19B H 0.2908 1.2297 0.4208 0.029 Uiso 1 1 calc R . . . .
C86 C -0.1688(9) 1.3603(19) 0.1364(8) 0.036(6) Uani 1 1 d . U . . .
H86A H -0.1459 1.3243 0.1590 0.044 Uiso 1 1 calc R . . . .
H86B H -0.1880 1.4035 0.1538 0.044 Uiso 1 1 calc R . . . .
C23 C 0.4872(11) 1.209(2) 0.3247(8) 0.051(7) Uani 1 1 d . . . . .
H23A H 0.5281 1.2134 0.3307 0.061 Uiso 1 1 calc R . . . .
H23B H 0.4767 1.1484 0.3251 0.061 Uiso 1 1 calc R . . . .
C77 C -0.2876(7) 1.1953(16) 0.0997(6) 0.017(4) Uani 1 1 d . U . . .
H77A H -0.2638 1.1632 0.0801 0.021 Uiso 1 1 calc R . . . .
H77B H -0.3103 1.2355 0.0793 0.021 Uiso 1 1 calc R . . . .
C132 C 0.1068(13) 0.936(2) 0.2742(10) 0.199(13) Uani 1 1 d D . . . .
H13N H 0.0909 0.8802 0.2664 0.299 Uiso 1 1 calc GR . . . .
H13O H 0.1221 0.9603 0.2470 0.299 Uiso 1 1 calc DGR . . . .
H13P H 0.0779 0.9744 0.2834 0.299 Uiso 1 1 calc DGR . . . .
C128 C 0.0866(9) 0.5228(18) 0.3674(9) 0.045(7) Uani 1 1 d . . . . .
H12R H 0.0599 0.5548 0.3464 0.067 Uiso 1 1 calc GR . . . .
H12S H 0.0670 0.4922 0.3901 0.067 Uiso 1 1 calc GR . . . .
H12T H 0.1062 0.4819 0.3496 0.067 Uiso 1 1 calc GR . . . .
C116 C 0.1732(8) 1.2289(13) 0.3305(6) 0.065(5) Uani 1 1 d . U . . .
H11T H 0.1582 1.1713 0.3252 0.098 Uiso 1 1 calc GR . . . .
H11U H 0.2136 1.2275 0.3303 0.098 Uiso 1 1 calc GR . . . .
H11V H 0.1570 1.2668 0.3059 0.098 Uiso 1 1 calc DGR . . . .
C52 C 0.4367(10) 1.5331(13) 0.1882(9) 0.114(8) Uani 1 1 d D U . . .
H52A H 0.4295 1.5398 0.1545 0.171 Uiso 1 1 calc GR . . . .
H52B H 0.4751 1.5493 0.1983 0.171 Uiso 1 1 calc GR . . . .
H52C H 0.4114 1.5697 0.2033 0.171 Uiso 1 1 calc GR . . . .
HC H 0.481(3) 1.130(3) 0.200(3) 0.03(3) Uiso 1 1 d D . . . .
HD H 0.058(2) 1.765(3) 0.7802(18) 0.00(2) Uiso 1 1 d D . . . .
HE H 0.512(3) 1.034(8) 0.210(5) 0.33(11) Uiso 1 1 d D . . . .
HF H 0.090(2) 1.840(3) 0.775(2) 0.03(3) Uiso 1 1 d D . . . .


_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
O46 Mo11 1.674(15) . ?
O25 H25 0.8200 . ?
O25 C4 1.44(2) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C7 1.54(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C3 1.48(3) . ?
O67 H67C 0.8500 . ?
O67 H67D 0.8510 . ?
C134 H13A 0.9700 . ?
C134 H13B 0.9700 . ?
C134 C135 1.54(3) . ?
C134 C133 1.49(3) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.48(3) . ?
C74 C73 1.59(3) . ?
C124 H12A 0.9600 . ?
C124 H12B 0.9600 . ?
C124 H12C 0.9600 . ?
C124 C123 1.53(3) . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C112 C111 1.44(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C23 1.56(3) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.476(16) . ?
C95 C94 1.60(3) . ?
C7 C8 1.55(3) . ?
C7 C5 1.49(2) . ?
C7 C6 1.52(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.56(3) . ?
C62 C61 1.54(3) . ?
C126 H12D 0.9700 . ?
C126 H12E 0.9700 . ?
C126 C125 1.56(3) . ?
C126 C127 1.52(3) . ?
O63 H63 0.8497 . ?
Mo1 O12 1.848(12) . ?
Mo1 O7 1.943(13) . ?
Mo1 O14 1.693(12) . ?
Mo1 O1 2.418(13) . ?
Mo1 O4 2.310(17) . ?
Mo1 O13 1.697(16) . ?
O35 Mo11 1.900(12) . ?
O35 Mo10 1.908(11) . ?
O43 Mo9 1.724(13) . ?
N10 C125 1.47(2) . ?
N10 C129 1.454(12) . ?
N10 C121 1.56(3) . ?
N10 C133 1.54(3) . ?
O52 H52 0.8493 . ?
Br1 O59 2.15(3) . ?
C125 H12F 0.9700 . ?
C125 H12G 0.9700 . ?
C136 H13C 0.9600 . ?
C136 H13D 0.9600 . ?
C136 H13E 0.9600 . ?
C136 C135 1.50(3) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.53(3) . ?
C59 C58 1.51(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.54(3) . ?
C50 C49 1.47(3) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C43 1.535(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 O50 1.41(3) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.41(3) . ?
C114 H11D 0.9700 . ?
C114 H11E 0.9700 . ?
C114 C115 1.52(3) . ?
C114 C113 1.50(3) . ?
O54 H54C 0.8487 . ?
O54 H54D 0.8502 . ?
Mo4 O9 1.992(12) . ?
Mo4 O3 2.326(13) . ?
Mo4 O19 1.684(12) . ?
Mo4 O20 1.706(16) . ?
Mo4 O6 2.281(12) . ?
Mo4 O10 1.885(12) . ?
O9 Mo3 1.847(12) . ?
O23 Mo6 1.718(12) . ?
N7 C73 1.47(2) . ?
N7 C85 1.59(3) . ?
N7 C81 1.573(17) . ?
N7 C77 1.50(2) . ?
O56 H56D 0.8509 . ?
O56 H56E 0.8502 . ?
C11 H11W 0.9700 . ?
C11 H11X 0.9700 . ?
C11 C12 1.54(3) . ?
C11 C10 1.60(3) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.53(3) . ?
C69 N6 1.47(2) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C80 C79 1.51(3) . ?
C101 H10N 0.9700 . ?
C101 H10O 0.9700 . ?
C101 C102 1.562(8) . ?
C101 N8 1.601(19) . ?
C103 H10P 0.9700 . ?
C103 H10Q 0.9700 . ?
C103 C104 1.49(2) . ?
C103 C102 1.516(11) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.543(8) . ?
C46 C47 1.558(19) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.55(3) . ?
C33 N4 1.51(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.48(3) . ?
O12 Mo6 1.990(11) . ?
Mo8 O32 1.944(11) . ?
Mo8 O26 2.410(15) . ?
Mo8 O33 1.956(14) . ?
Mo8 O30 2.332(13) . ?
Mo8 O41 1.748(13) . ?
Mo8 O40 1.716(16) . ?
O15 Mo2 1.711(14) . ?
N12 H12Z 0.8502 . ?
N12 H 0.8499 . ?
N12 HC 0.832(13) . ?
N12 HE 1.34(8) . ?
N9 C109 1.58(3) . ?
N9 C105 1.55(3) . ?
N9 C113 1.49(2) . ?
N9 C117 1.52(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.47(3) . ?
C22 C23 1.60(3) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.58(3) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.50(3) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 C99 1.603(15) . ?
C98 C97 1.526(6) . ?
C104 H10R 0.9600 . ?
C104 H10S 0.9600 . ?
C104 H10T 0.9600 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 N6 1.52(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.53(3) . ?
C26 C27 1.45(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.48(3) . ?
C39 C40 1.52(3) . ?
Mo2 O2 2.453(12) . ?
Mo2 O8 1.890(16) . ?
Mo2 O7 1.958(14) . ?
Mo2 O16 1.729(13) . ?
Mo2 O4 2.253(13) . ?
O32 Mo7 1.919(12) . ?
O66 H66 0.8498 . ?
O64 H64 0.8510 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.52(3) . ?
C78 C77 1.53(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C15 1.50(2) . ?
C109 H10A 0.9700 . ?
C109 H10B 0.9700 . ?
C109 C110 1.49(3) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.30(3) . ?
C67 C66 1.55(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.552(7) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 C100 1.512(11) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72 C71 1.52(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.55(3) . ?
C31 C30 1.46(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 C47 1.515(11) . ?
O2 Mo3 2.380(15) . ?
O2 Cr1 1.994(13) . ?
O2 C2 1.42(2) . ?
Mo7 O71 2.279(17) . ?
Mo7 O38 1.698(17) . ?
Mo7 O39 1.752(13) . ?
Mo7 O37 1.954(13) . ?
Mo7 O30 2.278(13) . ?
O57 H57C 0.8493 . ?
O57 H57D 0.8507 . ?
C105 H10C 0.9700 . ?
C105 H10D 0.9700 . ?
C105 C106 1.54(2) . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
C108 H10G 0.9600 . ?
C108 C107 1.55(3) . ?
C111 H11F 0.9700 . ?
C111 H11G 0.9700 . ?
C111 C110 1.50(3) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C82 1.53(2) . ?
C83 C84 1.389(18) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.55(3) . ?
C37 N4 1.50(3) . ?
C129 H12H 0.9700 . ?
C129 H12I 0.9700 . ?
C129 C130 1.45(2) . ?
C131 H13F 0.9700 . ?
C131 H13G 0.9700 . ?
C131 C130 1.581(11) . ?
C131 C132 1.535(13) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
Mo11 O31 2.329(17) . ?
Mo11 O27 2.413(13) . ?
Mo11 O36 1.942(15) . ?
Mo11 O47 1.703(17) . ?
O71 H71 0.9800 . ?
O71 Mo12 2.322(13) . ?
O71 Cr2 1.938(14) . ?
O65 H65C 0.8503 . ?
O65 H65D 0.8505 . ?
O68 H68D 0.8512 . ?
O68 H68E 0.8489 . ?
C119 H11H 0.9700 . ?
C119 H11I 0.9700 . ?
C119 C120 1.60(3) . ?
C119 C118 1.50(4) . ?
C110 H11J 0.9700 . ?
C110 H11K 0.9700 . ?
C107 H10H 0.9700 . ?
C107 H10I 0.9700 . ?
C107 C106 1.55(3) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 N8 1.492(8) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C93 1.521(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 N4 1.50(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 N5 1.503(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.509(11) . ?
O3 H3 0.9800 . ?
O3 Mo5 2.315(11) . ?
O3 Cr1 1.994(11) . ?
Mo10 O27 2.468(13) . ?
Mo10 O77 1.978(15) . ?
Mo10 O44 1.704(13) . ?
Mo10 O70 2.272(16) . ?
Mo10 O45 1.731(16) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 N6 1.49(2) . ?
C57 C58 1.50(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.48(3) . ?
C54 C53 1.519(12) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 C89 1.511(19) . ?
C90 C91 1.55(3) . ?
C120 H12U 0.9600 . ?
C120 H12V 0.9600 . ?
C120 H12W 0.9600 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C81 1.61(3) . ?
C68 H68A 0.9604 . ?
C68 H68B 0.9603 . ?
C68 H68C 0.9603 . ?
O50 H50 0.8200 . ?
C130 H13H 0.9700 . ?
C130 H13I 0.9700 . ?
C115 H11L 0.9700 . ?
C115 H11M 0.9700 . ?
C115 C116 1.70(3) . ?
O48 Mo12 1.728(15) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
Mo5 O11 1.981(15) . ?
Mo5 O5 2.316(12) . ?
Mo5 O21 1.671(12) . ?
Mo5 O10 1.973(13) . ?
Mo5 O22 1.680(13) . ?
O26 Mo9 2.445(12) . ?
O26 Cr2 1.942(12) . ?
O26 C6 1.45(2) . ?
C113 H11N 0.9700 . ?
C113 H11O 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.530(12) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C88 C87 1.45(3) . ?
C100 H10U 0.9600 . ?
C100 H10V 0.9600 . ?
C100 H10W 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C27 1.49(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N11 H11Y 0.8502 . ?
N11 HA 0.8491 . ?
N11 HD 0.789(12) . ?
N11 HF 0.831(14) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.47(3) . ?
Mo6 O11 1.922(13) . ?
Mo6 O24 1.694(14) . ?
Mo6 O5 2.305(15) . ?
Mo6 O1 2.381(13) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 N8 1.45(3) . ?
C122 H12J 0.9700 . ?
C122 H12K 0.9700 . ?
C122 C121 1.45(3) . ?
C122 C123 1.56(3) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 N5 1.56(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
O60 H60 0.8514 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
Mo3 O8 1.941(14) . ?
Mo3 O17 1.691(13) . ?
Mo3 O6 2.264(13) . ?
Mo3 O18 1.687(15) . ?
Mo12 O31 2.277(12) . ?
Mo12 O49 1.750(13) . ?
Mo12 O37 1.870(14) . ?
Mo12 O36 1.944(17) . ?
N5 C41 1.470(12) . ?
N5 C53 1.59(3) . ?
Mo9 O42 1.669(14) . ?
Mo9 O77 1.953(17) . ?
Mo9 O33 1.895(15) . ?
Mo9 O70 2.287(12) . ?
C102 H10X 0.9700 . ?
C102 H10Y 0.9700 . ?
Cr2 O31 1.977(13) . ?
Cr2 O27 1.972(16) . ?
Cr2 O30 1.958(16) . ?
Cr2 O70 1.987(12) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 N8 1.49(3) . ?
Cr1 O5 1.989(12) . ?
Cr1 O6 2.015(15) . ?
Cr1 O1 1.942(16) . ?
Cr1 O4 1.998(13) . ?
N6 C65 1.53(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.56(3) . ?
O31 H31 0.9800 . ?
N4 C29 1.54(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.545(7) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 C3 1.56(3) . ?
C92 H92A 0.9601 . ?
C92 H92B 0.9601 . ?
C92 H92C 0.9601 . ?
C92 C91 1.507(19) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
N3 C9 1.55(3) . ?
N3 C13 1.56(3) . ?
N3 C17 1.53(2) . ?
N3 C21 1.54(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C118 H11P 0.9700 . ?
C118 H11Q 0.9700 . ?
C118 C117 1.51(3) . ?
O5 H5 0.9800 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
O27 C5 1.380(18) . ?
C106 H10J 0.9700 . ?
C106 H10K 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.52(3) . ?
C18 C19 1.58(2) . ?
C12 H12X 0.9600 . ?
C12 H12Y 0.9600 . ?
C12 HB 0.9600 . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 O1 1.50(2) . ?
C1 C3 1.60(3) . ?
C10 H10L 0.9700 . ?
C10 H10M 0.9700 . ?
C10 C9 1.48(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
O30 H30 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O70 H70 0.9800 . ?
C135 H13J 0.9700 . ?
C135 H13K 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.54(3) . ?
O6 H6 0.9800 . ?
C13 H13Q 0.9700 . ?
C13 H13R 0.9700 . ?
C13 C14 1.48(2) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C121 H12L 0.9700 . ?
C121 H12M 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.53(3) . ?
C123 H12N 0.9700 . ?
C123 H12O 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.52(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
O4 H4 0.9800 . ?
C133 H13L 0.9700 . ?
C133 H13M 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C86 1.51(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C117 H11R 0.9700 . ?
C117 H11S 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C19 1.50(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C127 H12P 0.9700 . ?
C127 H12Q 0.9700 . ?
C127 C128 1.59(3) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.47(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C132 H13N 0.9627 . ?
C132 H13O 0.9655 . ?
C132 H13P 0.9619 . ?
C128 H12R 0.9601 . ?
C128 H12S 0.9601 . ?
C128 H12T 0.9601 . ?
C116 H11T 0.9655 . ?
C116 H11U 0.9660 . ?
C116 H11V 0.9636 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 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
C4 O25 H25 109.4 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C7 N2 H2A 109.3 . . ?
C7 N2 H2B 109.4 . . ?
C7 N2 H2C 109.6 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C3 N1 H1A 109.6 . . ?
C3 N1 H1B 109.3 . . ?
C3 N1 H1C 109.5 . . ?
H67C O67 H67D 109.4 . . ?
H13A C134 H13B 108.2 . . ?
C135 C134 H13A 109.7 . . ?
C135 C134 H13B 109.7 . . ?
C133 C134 H13A 109.8 . . ?
C133 C134 H13B 109.9 . . ?
C133 C134 C135 109.5(18) . . ?
H74A C74 H74B 108.1 . . ?
C75 C74 H74A 109.9 . . ?
C75 C74 H74B 109.1 . . ?
C75 C74 C73 110.6(16) . . ?
C73 C74 H74A 109.8 . . ?
C73 C74 H74B 109.3 . . ?
H12A C124 H12B 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C123 C124 H12A 109.6 . . ?
C123 C124 H12B 109.4 . . ?
C123 C124 H12C 109.4 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C112 H11A 109.2 . . ?
C111 C112 H11B 109.8 . . ?
C111 C112 H11C 109.4 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.6 . . ?
C23 C24 H24C 109.5 . . ?
H95A C95 H95B 108.4 . . ?
C96 C95 H95A 110.1 . . ?
C96 C95 H95B 110.1 . . ?
C96 C95 C94 108.0(11) . . ?
C94 C95 H95A 110.0 . . ?
C94 C95 H95B 110.2 . . ?
N2 C7 C8 102.7(16) . . ?
C5 C7 N2 108.4(17) . . ?
C5 C7 C8 112.4(16) . . ?
C5 C7 C6 117.8(18) . . ?
C6 C7 N2 108.6(16) . . ?
C6 C7 C8 106.0(18) . . ?
H62A C62 H62B 108.2 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 110.0 . . ?
C61 C62 H62A 109.7 . . ?
C61 C62 H62B 109.9 . . ?
C61 C62 C63 109.5(18) . . ?
H12D C126 H12E 108.2 . . ?
C125 C126 H12D 109.7 . . ?
C125 C126 H12E 110.2 . . ?
C127 C126 H12D 109.6 . . ?
C127 C126 H12E 110.1 . . ?
C127 C126 C125 109.1(17) . . ?
O12 Mo1 O7 149.1(6) . . ?
O12 Mo1 O1 72.2(5) . . ?
O12 Mo1 O4 84.9(6) . . ?
O7 Mo1 O1 82.4(5) . . ?
O7 Mo1 O4 69.4(5) . . ?
O14 Mo1 O12 99.0(6) . . ?
O14 Mo1 O7 100.5(6) . . ?
O14 Mo1 O1 163.1(6) . . ?
O14 Mo1 O4 96.5(7) . . ?
O14 Mo1 O13 106.5(7) . . ?
O4 Mo1 O1 68.7(5) . . ?
O13 Mo1 O12 103.0(6) . . ?
O13 Mo1 O7 94.0(6) . . ?
O13 Mo1 O1 89.8(6) . . ?
O13 Mo1 O4 153.9(6) . . ?
Mo11 O35 Mo10 124.7(6) . . ?
C125 N10 C121 111.4(18) . . ?
C125 N10 C133 106.5(15) . . ?
C129 N10 C125 111.0(14) . . ?
C129 N10 C121 108.1(14) . . ?
C129 N10 C133 109.8(19) . . ?
C133 N10 C121 110.0(14) . . ?
C126 C125 H12F 109.1 . . ?
C126 C125 H12G 108.5 . . ?
N10 C125 C126 114.3(16) . . ?
N10 C125 H12F 109.1 . . ?
N10 C125 H12G 108.1 . . ?
H12F C125 H12G 107.6 . . ?
H13C C136 H13D 109.5 . . ?
H13C C136 H13E 109.5 . . ?
H13D C136 H13E 109.5 . . ?
C135 C136 H13C 109.3 . . ?
C135 C136 H13D 109.4 . . ?
C135 C136 H13E 109.8 . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 H59A 109.1 . . ?
C60 C59 H59B 109.2 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 108.8 . . ?
C58 C59 C60 112(2) . . ?
H50A C50 H50B 107.0 . . ?
C51 C50 H50A 107.7 . . ?
C51 C50 H50B 107.8 . . ?
C49 C50 H50A 107.8 . . ?
C49 C50 H50B 107.7 . . ?
C49 C50 C51 118(2) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C44 H44A 108.9 . . ?
C43 C44 H44B 110.4 . . ?
C43 C44 H44C 109.1 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 108.0 . . ?
O50 C8 C7 112(2) . . ?
O50 C8 H8A 109.4 . . ?
O50 C8 H8B 109.0 . . ?
C62 C63 H63A 107.6 . . ?
C62 C63 H63B 107.9 . . ?
H63A C63 H63B 107.2 . . ?
C64 C63 C62 117(2) . . ?
C64 C63 H63A 108.1 . . ?
C64 C63 H63B 108.2 . . ?
H11D C114 H11E 108.5 . . ?
C115 C114 H11D 110.2 . . ?
C115 C114 H11E 110.2 . . ?
C113 C114 H11D 110.4 . . ?
C113 C114 H11E 110.1 . . ?
C113 C114 C115 107(2) . . ?
H54C O54 H54D 109.5 . . ?
O9 Mo4 O3 81.3(5) . . ?
O9 Mo4 O6 68.9(5) . . ?
O19 Mo4 O9 96.6(6) . . ?
O19 Mo4 O3 93.3(6) . . ?
O19 Mo4 O20 104.4(7) . . ?
O19 Mo4 O6 160.3(6) . . ?
O19 Mo4 O10 102.7(5) . . ?
O20 Mo4 O9 101.9(7) . . ?
O20 Mo4 O3 161.4(6) . . ?
O20 Mo4 O6 92.0(6) . . ?
O20 Mo4 O10 96.7(6) . . ?
O6 Mo4 O3 71.9(4) . . ?
O10 Mo4 O9 149.0(6) . . ?
O10 Mo4 O3 73.6(5) . . ?
O10 Mo4 O6 85.9(5) . . ?
Mo3 O9 Mo4 120.2(7) . . ?
C73 N7 C85 110.5(19) . . ?
C73 N7 C81 103.9(14) . . ?
C73 N7 C77 112.6(14) . . ?
C81 N7 C85 111.1(14) . . ?
C77 N7 C85 107.3(15) . . ?
C77 N7 C81 111.5(17) . . ?
H56D O56 H56E 109.3 . . ?
H11W C11 H11X 107.7 . . ?
C12 C11 H11W 108.9 . . ?
C12 C11 H11X 108.7 . . ?
C12 C11 C10 113.7(19) . . ?
C10 C11 H11W 108.9 . . ?
C10 C11 H11X 108.8 . . ?
H69A C69 H69B 107.8 . . ?
C70 C69 H69A 109.1 . . ?
C70 C69 H69B 108.5 . . ?
N6 C69 H69A 108.9 . . ?
N6 C69 H69B 108.7 . . ?
N6 C69 C70 113.7(19) . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 110.0 . . ?
C79 C80 H80C 109.0 . . ?
H10N C101 H10O 108.3 . . ?
C102 C101 H10N 109.6 . . ?
C102 C101 H10O 109.6 . . ?
C102 C101 N8 109.6(10) . . ?
N8 C101 H10N 109.8 . . ?
N8 C101 H10O 109.9 . . ?
H10P C103 H10Q 108.8 . . ?
C104 C103 H10P 111.2 . . ?
C104 C103 H10Q 110.9 . . ?
C104 C103 C102 104.5(16) . . ?
C102 C103 H10P 110.7 . . ?
C102 C103 H10Q 110.6 . . ?
H46A C46 H46B 108.1 . . ?
C45 C46 H46A 110.0 . . ?
C45 C46 H46B 108.3 . . ?
C45 C46 C47 111.3(10) . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.5 . . ?
H33A C33 H33B 107.0 . . ?
C34 C33 H33A 107.3 . . ?
C34 C33 H33B 107.5 . . ?
N4 C33 H33A 107.3 . . ?
N4 C33 H33B 107.5 . . ?
N4 C33 C34 119.7(19) . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.1(18) . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 108.6 . . ?
Mo1 O12 Mo6 122.8(7) . . ?
O32 Mo8 O26 83.9(6) . . ?
O32 Mo8 O33 146.6(6) . . ?
O32 Mo8 O30 70.3(5) . . ?
O33 Mo8 O26 71.2(5) . . ?
O33 Mo8 O30 80.3(5) . . ?
O30 Mo8 O26 70.2(5) . . ?
O41 Mo8 O32 98.9(5) . . ?
O41 Mo8 O26 89.0(6) . . ?
O41 Mo8 O33 102.4(6) . . ?
O41 Mo8 O30 157.2(6) . . ?
O40 Mo8 O32 102.0(7) . . ?
O40 Mo8 O26 164.2(6) . . ?
O40 Mo8 O33 97.3(6) . . ?
O40 Mo8 O30 97.8(6) . . ?
O40 Mo8 O41 104.2(8) . . ?
H12Z N12 H 109.5 . . ?
H12Z N12 HC 122.6 . . ?
H12Z N12 HE 85.8 . . ?
H N12 HC 96.4 . . ?
H N12 HE 149.2 . . ?
HC N12 HE 97(4) . . ?
C105 N9 C109 109.1(17) . . ?
C113 N9 C109 112.9(17) . . ?
C113 N9 C105 105.6(16) . . ?
C113 N9 C117 112.8(18) . . ?
C117 N9 C109 106.0(18) . . ?
C117 N9 C105 110.4(19) . . ?
H22A C22 H22B 108.9 . . ?
C21 C22 H22A 110.9 . . ?
C21 C22 H22B 111.0 . . ?
C21 C22 C23 104.5(19) . . ?
C23 C22 H22A 110.7 . . ?
C23 C22 H22B 110.9 . . ?
C69 C70 H70A 110.4 . . ?
C69 C70 H70B 109.8 . . ?
C69 C70 C71 107.7(19) . . ?
H70A C70 H70B 108.5 . . ?
C71 C70 H70A 110.4 . . ?
C71 C70 H70B 110.0 . . ?
C59 C60 H60A 109.6 . . ?
C59 C60 H60B 109.4 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C74 C75 H75A 109.0 . . ?
C74 C75 H75B 109.8 . . ?
C74 C75 C76 110.6(19) . . ?
H75A C75 H75B 108.1 . . ?
C76 C75 H75A 109.7 . . ?
C76 C75 H75B 109.6 . . ?
H98A C98 H98B 108.6 . . ?
C99 C98 H98A 110.6 . . ?
C99 C98 H98B 110.3 . . ?
C97 C98 H98A 110.5 . . ?
C97 C98 H98B 110.4 . . ?
C97 C98 C99 106.5(9) . . ?
C103 C104 H10R 108.9 . . ?
C103 C104 H10S 109.6 . . ?
C103 C104 H10T 110.0 . . ?
H10R C104 H10S 109.5 . . ?
H10R C104 H10T 109.5 . . ?
H10S C104 H10T 109.5 . . ?
C62 C61 H61A 107.9 . . ?
C62 C61 H61B 108.2 . . ?
H61A C61 H61B 107.3 . . ?
N6 C61 C62 116.8(18) . . ?
N6 C61 H61A 108.3 . . ?
N6 C61 H61B 108.1 . . ?
H26A C26 H26B 108.0 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.3 . . ?
C27 C26 C25 111.5(19) . . ?
H39A C39 H39B 107.8 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.3 . . ?
C38 C39 C40 112(2) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 109.2 . . ?
O15 Mo2 O2 89.5(6) . . ?
O15 Mo2 O8 103.2(8) . . ?
O15 Mo2 O7 94.2(7) . . ?
O15 Mo2 O16 105.2(7) . . ?
O15 Mo2 O4 155.4(6) . . ?
O8 Mo2 O2 69.8(5) . . ?
O8 Mo2 O7 147.3(5) . . ?
O8 Mo2 O4 83.0(6) . . ?
O7 Mo2 O2 83.0(5) . . ?
O7 Mo2 O4 70.5(5) . . ?
O16 Mo2 O2 164.6(6) . . ?
O16 Mo2 O8 101.4(6) . . ?
O16 Mo2 O7 100.4(6) . . ?
O16 Mo2 O4 96.6(6) . . ?
O4 Mo2 O2 70.1(4) . . ?
Mo7 O32 Mo8 118.9(6) . . ?
H78A C78 H78B 107.9 . . ?
C79 C78 H78A 109.1 . . ?
C79 C78 H78B 109.2 . . ?
C79 C78 C77 112.4(16) . . ?
C77 C78 H78A 109.2 . . ?
C77 C78 H78B 108.9 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.6 . . ?
C15 C16 H16C 109.4 . . ?
N9 C109 H10A 107.8 . . ?
N9 C109 H10B 107.9 . . ?
H10A C109 H10B 107.1 . . ?
C110 C109 N9 118.0(19) . . ?
C110 C109 H10A 107.6 . . ?
C110 C109 H10B 108.0 . . ?
H67A C67 H67B 106.5 . . ?
C68 C67 H67A 106.8 . . ?
C68 C67 H67B 105.3 . . ?
C68 C67 C66 124(3) . . ?
C66 C67 H67A 106.6 . . ?
C66 C67 H67B 106.7 . . ?
C44 C43 H43A 107.5 . . ?
C44 C43 H43B 107.9 . . ?
C44 C43 C42 116.7(12) . . ?
H43A C43 H43B 107.4 . . ?
C42 C43 H43A 110.8 . . ?
C42 C43 H43B 106.1 . . ?
C98 C99 H99A 109.3 . . ?
C98 C99 H99B 109.3 . . ?
H99A C99 H99B 108.0 . . ?
C100 C99 C98 111.3(11) . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.4 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C72 H72A 109.4 . . ?
C71 C72 H72B 109.4 . . ?
C71 C72 H72C 109.6 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.5 . . ?
C30 C31 H31A 108.4 . . ?
C30 C31 H31B 108.5 . . ?
C30 C31 C32 115(2) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.6 . . ?
C47 C48 H48C 109.4 . . ?
Mo3 O2 Mo2 89.7(4) . . ?
Cr1 O2 Mo2 98.7(5) . . ?
Cr1 O2 Mo3 98.9(6) . . ?
C2 O2 Mo2 131.8(11) . . ?
C2 O2 Mo3 116.6(13) . . ?
C2 O2 Cr1 114.6(10) . . ?
O32 Mo7 O71 80.0(6) . . ?
O32 Mo7 O37 147.1(7) . . ?
O32 Mo7 O30 71.9(5) . . ?
O38 Mo7 O32 102.0(7) . . ?
O38 Mo7 O71 160.1(7) . . ?
O38 Mo7 O39 106.5(8) . . ?
O38 Mo7 O37 100.4(7) . . ?
O38 Mo7 O30 92.6(6) . . ?
O39 Mo7 O32 94.6(6) . . ?
O39 Mo7 O71 93.0(7) . . ?
O39 Mo7 O37 101.9(6) . . ?
O39 Mo7 O30 158.8(7) . . ?
O37 Mo7 O71 70.9(5) . . ?
O37 Mo7 O30 83.2(5) . . ?
O30 Mo7 O71 68.9(5) . . ?
H57C O57 H57D 109.4 . . ?
N9 C105 H10C 108.0 . . ?
N9 C105 H10D 107.9 . . ?
H10C C105 H10D 107.2 . . ?
C106 C105 N9 117.8(18) . . ?
C106 C105 H10C 107.8 . . ?
C106 C105 H10D 107.8 . . ?
H10E C108 H10F 109.5 . . ?
H10E C108 H10G 109.5 . . ?
H10F C108 H10G 109.5 . . ?
C107 C108 H10E 109.5 . . ?
C107 C108 H10F 109.6 . . ?
C107 C108 H10G 109.3 . . ?
C112 C111 H11F 108.6 . . ?
C112 C111 H11G 109.1 . . ?
C112 C111 C110 114(2) . . ?
H11F C111 H11G 107.7 . . ?
C110 C111 H11F 108.7 . . ?
C110 C111 H11G 109.0 . . ?
H83A C83 H83B 109.4 . . ?
C82 C83 H83A 111.0 . . ?
C82 C83 H83B 111.4 . . ?
C84 C83 H83A 112.3 . . ?
C84 C83 H83B 111.7 . . ?
C84 C83 C82 100.7(14) . . ?
H37A C37 H37B 107.2 . . ?
C38 C37 H37A 107.9 . . ?
C38 C37 H37B 108.2 . . ?
N4 C37 H37A 107.9 . . ?
N4 C37 H37B 108.0 . . ?
N4 C37 C38 117.3(17) . . ?
N10 C129 H12H 110.0 . . ?
N10 C129 H12I 105.9 . . ?
H12H C129 H12I 106.9 . . ?
C130 C129 N10 119.3(14) . . ?
C130 C129 H12H 107.8 . . ?
C130 C129 H12I 106.2 . . ?
H13F C131 H13G 107.2 . . ?
C130 C131 H13F 98.4 . . ?
C130 C131 H13G 105.1 . . ?
C130 C131 C132 130.6(15) . . ?
C132 C131 H13F 101.8 . . ?
C132 C131 H13G 111.0 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O46 Mo11 O35 95.9(6) . . ?
O46 Mo11 O31 99.2(6) . . ?
O46 Mo11 O27 165.5(6) . . ?
O46 Mo11 O36 103.0(6) . . ?
O46 Mo11 O47 104.1(8) . . ?
O35 Mo11 O31 79.9(6) . . ?
O35 Mo11 O27 72.3(5) . . ?
O35 Mo11 O36 146.0(7) . . ?
O31 Mo11 O27 71.0(5) . . ?
O36 Mo11 O31 69.4(6) . . ?
O36 Mo11 O27 83.9(5) . . ?
O47 Mo11 O35 102.6(7) . . ?
O47 Mo11 O31 156.2(7) . . ?
O47 Mo11 O27 87.1(7) . . ?
O47 Mo11 O36 99.9(7) . . ?
Mo7 O71 H71 117.5 . . ?
Mo7 O71 Mo12 92.1(5) . . ?
Mo12 O71 H71 117.5 . . ?
Cr2 O71 Mo7 104.4(6) . . ?
Cr2 O71 H71 117.5 . . ?
Cr2 O71 Mo12 104.0(6) . . ?
H65C O65 H65D 109.5 . . ?
H68D O68 H68E 109.4 . . ?
H11H C119 H11I 108.1 . . ?
C120 C119 H11H 109.3 . . ?
C120 C119 H11I 109.4 . . ?
C118 C119 H11H 110.0 . . ?
C118 C119 H11I 109.7 . . ?
C118 C119 C120 110(2) . . ?
C109 C110 C111 109.1(19) . . ?
C109 C110 H11J 110.1 . . ?
C109 C110 H11K 109.7 . . ?
C111 C110 H11J 110.0 . . ?
C111 C110 H11K 109.6 . . ?
H11J C110 H11K 108.2 . . ?
C108 C107 H10H 109.0 . . ?
C108 C107 H10I 108.8 . . ?
C108 C107 C106 113.4(19) . . ?
H10H C107 H10I 107.7 . . ?
C106 C107 H10H 108.7 . . ?
C106 C107 H10I 109.1 . . ?
C98 C97 H97A 110.1 . . ?
C98 C97 H97B 110.0 . . ?
H97A C97 H97B 108.4 . . ?
N8 C97 C98 108.5(11) . . ?
N8 C97 H97A 110.0 . . ?
N8 C97 H97B 109.9 . . ?
C95 C94 H94A 111.3 . . ?
C95 C94 H94B 111.2 . . ?
H94A C94 H94B 109.2 . . ?
C93 C94 C95 102.8(16) . . ?
C93 C94 H94A 111.3 . . ?
C93 C94 H94B 110.9 . . ?
C26 C25 H25A 107.7 . . ?
C26 C25 H25B 108.0 . . ?
H25A C25 H25B 107.2 . . ?
N4 C25 C26 117.7(18) . . ?
N4 C25 H25A 107.9 . . ?
N4 C25 H25B 107.9 . . ?
C46 C45 H45A 108.3 . . ?
C46 C45 H45B 106.6 . . ?
H45A C45 H45B 107.2 . . ?
N5 C45 C46 118.5(12) . . ?
N5 C45 H45A 109.0 . . ?
N5 C45 H45B 106.6 . . ?
C50 C51 H51A 109.6 . . ?
C50 C51 H51B 108.7 . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 C50 112(2) . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.1 . . ?
Mo4 O3 H3 119.0 . . ?
Mo5 O3 Mo4 91.3(4) . . ?
Mo5 O3 H3 119.0 . . ?
Cr1 O3 Mo4 101.1(5) . . ?
Cr1 O3 H3 119.0 . . ?
Cr1 O3 Mo5 102.5(5) . . ?
O35 Mo10 O27 70.8(5) . . ?
O35 Mo10 O77 147.0(6) . . ?
O35 Mo10 O70 83.2(6) . . ?
O77 Mo10 O27 81.4(5) . . ?
O77 Mo10 O70 70.1(6) . . ?
O44 Mo10 O35 100.9(6) . . ?
O44 Mo10 O27 163.1(6) . . ?
O44 Mo10 O77 100.8(6) . . ?
O44 Mo10 O70 95.9(7) . . ?
O44 Mo10 O45 106.8(8) . . ?
O70 Mo10 O27 68.9(5) . . ?
O45 Mo10 O35 102.6(7) . . ?
O45 Mo10 O27 89.6(6) . . ?
O45 Mo10 O77 94.5(7) . . ?
O45 Mo10 O70 154.7(6) . . ?
H57A C57 H57B 107.6 . . ?
N6 C57 H57A 108.6 . . ?
N6 C57 H57B 108.8 . . ?
N6 C57 C58 114.1(17) . . ?
C58 C57 H57A 108.8 . . ?
C58 C57 H57B 108.8 . . ?
H54A C54 H54B 108.6 . . ?
C55 C54 H54A 109.8 . . ?
C55 C54 H54B 110.6 . . ?
C55 C54 C53 107.3(19) . . ?
C53 C54 H54A 110.2 . . ?
C53 C54 H54B 110.4 . . ?
H90A C90 H90B 108.0 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.4 . . ?
C89 C90 C91 111.1(18) . . ?
C91 C90 H90A 109.8 . . ?
C91 C90 H90B 109.1 . . ?
C119 C120 H12U 109.4 . . ?
C119 C120 H12V 110.0 . . ?
C119 C120 H12W 109.0 . . ?
H12U C120 H12V 109.5 . . ?
H12U C120 H12W 109.5 . . ?
H12V C120 H12W 109.5 . . ?
C83 C82 H82A 109.8 . . ?
C83 C82 H82B 111.3 . . ?
C83 C82 C81 105.5(15) . . ?
H82A C82 H82B 108.7 . . ?
C81 C82 H82A 111.1 . . ?
C81 C82 H82B 110.5 . . ?
C67 C68 H68A 110.5 . . ?
C67 C68 H68B 108.3 . . ?
C67 C68 H68C 109.7 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.4 . . ?
H68B C68 H68C 109.4 . . ?
C8 O50 H50 109.2 . . ?
C129 C130 C131 106.6(12) . . ?
C129 C130 H13H 111.0 . . ?
C129 C130 H13I 112.9 . . ?
C131 C130 H13H 116.0 . . ?
C131 C130 H13I 100.3 . . ?
H13H C130 H13I 109.6 . . ?
C114 C115 H11L 110.3 . . ?
C114 C115 H11M 110.3 . . ?
C114 C115 C116 106(2) . . ?
H11L C115 H11M 108.5 . . ?
C116 C115 H11L 108.3 . . ?
C116 C115 H11M 113.1 . . ?
C63 C64 H64A 109.7 . . ?
C63 C64 H64B 109.7 . . ?
C63 C64 H64C 109.0 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O3 Mo5 O5 70.5(4) . . ?
O11 Mo5 O3 81.4(5) . . ?
O11 Mo5 O5 70.7(5) . . ?
O21 Mo5 O3 91.0(5) . . ?
O21 Mo5 O11 97.4(7) . . ?
O21 Mo5 O5 159.0(6) . . ?
O21 Mo5 O10 100.1(7) . . ?
O21 Mo5 O22 105.8(6) . . ?
O10 Mo5 O3 72.4(5) . . ?
O10 Mo5 O11 148.6(5) . . ?
O10 Mo5 O5 84.2(5) . . ?
O22 Mo5 O3 162.4(5) . . ?
O22 Mo5 O11 100.8(7) . . ?
O22 Mo5 O5 93.7(5) . . ?
O22 Mo5 O10 99.2(7) . . ?
Mo8 O26 Mo9 89.2(4) . . ?
Cr2 O26 Mo8 99.4(6) . . ?
Cr2 O26 Mo9 100.7(5) . . ?
C6 O26 Mo8 116.2(12) . . ?
C6 O26 Mo9 125.3(10) . . ?
C6 O26 Cr2 119.6(10) . . ?
C114 C113 H11N 108.6 . . ?
C114 C113 H11O 108.3 . . ?
N9 C113 C114 115.4(17) . . ?
N9 C113 H11N 108.6 . . ?
N9 C113 H11O 108.2 . . ?
H11N C113 H11O 107.5 . . ?
C54 C55 H55A 108.8 . . ?
C54 C55 H55B 108.0 . . ?
C54 C55 C56 115(2) . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 H55A 108.5 . . ?
C56 C55 H55B 108.6 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.4 . . ?
C87 C88 H88C 109.5 . . ?
C99 C100 H10U 109.5 . . ?
C99 C100 H10V 109.3 . . ?
C99 C100 H10W 109.5 . . ?
H10U C100 H10V 109.5 . . ?
H10U C100 H10W 109.5 . . ?
H10V C100 H10W 109.5 . . ?
C39 C38 C37 108.8(19) . . ?
C39 C38 H38A 110.1 . . ?
C39 C38 H38B 109.8 . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.7 . . ?
C27 C28 H28C 109.2 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C31 C32 H32C 109.6 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H11Y N11 HA 109.5 . . ?
H11Y N11 HD 114.6 . . ?
H11Y N11 HF 104.3 . . ?
HA N11 HD 109.2 . . ?
HA N11 HF 100.0 . . ?
HD N11 HF 118(2) . . ?
C34 C35 H35A 108.0 . . ?
C34 C35 H35B 107.7 . . ?
H35A C35 H35B 107.1 . . ?
C36 C35 C34 118(2) . . ?
C36 C35 H35A 107.7 . . ?
C36 C35 H35B 107.8 . . ?
O23 Mo6 O12 97.1(6) . . ?
O23 Mo6 O11 101.4(6) . . ?
O23 Mo6 O5 99.0(6) . . ?
O23 Mo6 O1 164.9(6) . . ?
O12 Mo6 O5 79.9(5) . . ?
O12 Mo6 O1 71.0(5) . . ?
O11 Mo6 O12 148.2(6) . . ?
O11 Mo6 O5 71.8(5) . . ?
O11 Mo6 O1 85.8(5) . . ?
O24 Mo6 O23 106.9(7) . . ?
O24 Mo6 O12 103.1(6) . . ?
O24 Mo6 O11 96.0(6) . . ?
O24 Mo6 O5 153.3(6) . . ?
O24 Mo6 O1 85.3(6) . . ?
O5 Mo6 O1 70.4(5) . . ?
C90 C89 H89A 107.7 . . ?
C90 C89 H89B 107.6 . . ?
H89A C89 H89B 107.0 . . ?
N8 C89 C90 119.1(18) . . ?
N8 C89 H89A 107.2 . . ?
N8 C89 H89B 107.6 . . ?
H12J C122 H12K 108.3 . . ?
C121 C122 H12J 109.6 . . ?
C121 C122 H12K 110.1 . . ?
C121 C122 C123 109.0(18) . . ?
C123 C122 H12J 109.6 . . ?
C123 C122 H12K 110.3 . . ?
C75 C76 H76A 109.6 . . ?
C75 C76 H76B 109.2 . . ?
C75 C76 H76C 109.7 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.9 . . ?
C50 C49 N5 114(2) . . ?
H49A C49 H49B 107.5 . . ?
N5 C49 H49A 108.8 . . ?
N5 C49 H49B 108.3 . . ?
C55 C56 H56A 109.4 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C83 C84 H84A 109.7 . . ?
C83 C84 H84B 110.1 . . ?
C83 C84 H84C 108.6 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.6 . . ?
C39 C40 H40C 109.3 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C70 C71 H71A 108.8 . . ?
C70 C71 H71B 109.2 . . ?
C72 C71 C70 112.7(19) . . ?
C72 C71 H71A 109.0 . . ?
C72 C71 H71B 109.2 . . ?
H71A C71 H71B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.4 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O9 Mo3 O2 84.5(6) . . ?
O9 Mo3 O8 146.4(7) . . ?
O9 Mo3 O6 71.6(5) . . ?
O8 Mo3 O2 70.8(6) . . ?
O8 Mo3 O6 79.2(5) . . ?
O17 Mo3 O9 97.4(6) . . ?
O17 Mo3 O2 86.4(7) . . ?
O17 Mo3 O8 103.2(6) . . ?
O17 Mo3 O6 156.7(7) . . ?
O6 Mo3 O2 72.4(5) . . ?
O18 Mo3 O9 101.5(7) . . ?
O18 Mo3 O2 165.0(6) . . ?
O18 Mo3 O8 97.9(6) . . ?
O18 Mo3 O17 106.2(8) . . ?
O18 Mo3 O6 96.2(6) . . ?
Mo6 O11 Mo5 119.2(6) . . ?
O48 Mo12 O71 160.8(6) . . ?
O48 Mo12 O31 94.4(6) . . ?
O48 Mo12 O49 104.8(7) . . ?
O48 Mo12 O37 98.4(7) . . ?
O48 Mo12 O36 101.7(7) . . ?
O31 Mo12 O71 68.7(5) . . ?
O49 Mo12 O71 93.5(6) . . ?
O49 Mo12 O31 158.7(6) . . ?
O49 Mo12 O37 103.4(7) . . ?
O49 Mo12 O36 96.1(7) . . ?
O37 Mo12 O71 71.3(6) . . ?
O37 Mo12 O31 82.5(6) . . ?
O37 Mo12 O36 147.3(6) . . ?
O36 Mo12 O71 81.6(6) . . ?
O36 Mo12 O31 70.6(6) . . ?
C45 N5 C49 111.1(16) . . ?
C45 N5 C53 105.5(13) . . ?
C49 N5 C53 108.6(16) . . ?
C41 N5 C45 116.0(13) . . ?
C41 N5 C49 104.2(15) . . ?
C41 N5 C53 111.4(15) . . ?
Mo2 O8 Mo3 125.6(8) . . ?
O43 Mo9 O26 89.9(5) . . ?
O43 Mo9 O77 94.5(7) . . ?
O43 Mo9 O33 100.7(7) . . ?
O43 Mo9 O70 154.6(5) . . ?
O42 Mo9 O43 106.5(6) . . ?
O42 Mo9 O26 162.6(6) . . ?
O42 Mo9 O77 102.3(7) . . ?
O42 Mo9 O33 99.3(7) . . ?
O42 Mo9 O70 96.8(6) . . ?
O77 Mo9 O26 81.8(5) . . ?
O77 Mo9 O70 70.2(6) . . ?
O33 Mo9 O26 71.2(5) . . ?
O33 Mo9 O77 148.8(5) . . ?
O33 Mo9 O70 85.2(6) . . ?
O70 Mo9 O26 68.5(4) . . ?
C101 C102 H10X 112.5 . . ?
C101 C102 H10Y 112.4 . . ?
C103 C102 C101 95.9(12) . . ?
C103 C102 H10X 112.6 . . ?
C103 C102 H10Y 112.6 . . ?
H10X C102 H10Y 110.2 . . ?
O71 Cr2 O26 98.5(6) . . ?
O71 Cr2 O31 83.0(6) . . ?
O71 Cr2 O27 98.6(6) . . ?
O71 Cr2 O30 82.9(6) . . ?
O71 Cr2 O70 174.5(6) . . ?
O26 Cr2 O31 177.1(7) . . ?
O26 Cr2 O27 88.9(6) . . ?
O26 Cr2 O30 88.7(6) . . ?
O26 Cr2 O70 85.4(5) . . ?
O31 Cr2 O70 93.3(5) . . ?
O27 Cr2 O31 88.5(6) . . ?
O27 Cr2 O70 85.4(6) . . ?
O30 Cr2 O31 94.0(6) . . ?
O30 Cr2 O27 177.3(6) . . ?
O30 Cr2 O70 93.3(6) . . ?
C94 C93 H93A 108.0 . . ?
C94 C93 H93B 107.6 . . ?
H93A C93 H93B 107.3 . . ?
N8 C93 C94 117.4(19) . . ?
N8 C93 H93A 108.1 . . ?
N8 C93 H93B 108.0 . . ?
O2 Cr1 O3 97.2(5) . . ?
O2 Cr1 O6 86.4(6) . . ?
O2 Cr1 O4 85.4(5) . . ?
O3 Cr1 O6 84.9(5) . . ?
O3 Cr1 O4 175.9(6) . . ?
O5 Cr1 O2 176.9(7) . . ?
O5 Cr1 O3 84.3(5) . . ?
O5 Cr1 O6 96.4(6) . . ?
O5 Cr1 O4 93.2(5) . . ?
O1 Cr1 O2 90.3(6) . . ?
O1 Cr1 O3 97.8(5) . . ?
O1 Cr1 O5 86.8(6) . . ?
O1 Cr1 O6 176.0(6) . . ?
O1 Cr1 O4 85.3(6) . . ?
O4 Cr1 O6 92.2(6) . . ?
Mo1 O7 Mo2 120.4(6) . . ?
C69 N6 C61 104.5(16) . . ?
C69 N6 C57 113.9(16) . . ?
C69 N6 C65 109.7(16) . . ?
C61 N6 C65 110.7(17) . . ?
C57 N6 C61 113.0(17) . . ?
C57 N6 C65 105.0(15) . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.7 . . ?
C16 C15 C14 114.1(19) . . ?
H15A C15 H15B 107.6 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
Mo11 O31 H31 117.7 . . ?
Mo12 O31 Mo11 94.1(5) . . ?
Mo12 O31 H31 117.7 . . ?
Cr2 O31 Mo11 101.6(6) . . ?
Cr2 O31 Mo12 104.3(6) . . ?
Cr2 O31 H31 117.7 . . ?
C33 N4 C29 110.7(15) . . ?
C37 N4 C33 111.1(17) . . ?
C37 N4 C25 110.0(16) . . ?
C37 N4 C29 105.6(16) . . ?
C25 N4 C33 107.0(16) . . ?
C25 N4 C29 112.6(15) . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 104.7 . . ?
C43 C42 C41 119.3(11) . . ?
H42A C42 H42B 106.8 . . ?
C41 C42 H42A 110.4 . . ?
C41 C42 H42B 105.2 . . ?
O2 C2 H2D 108.0 . . ?
O2 C2 H2E 108.1 . . ?
O2 C2 C3 116.7(18) . . ?
H2D C2 H2E 107.3 . . ?
C3 C2 H2D 108.1 . . ?
C3 C2 H2E 108.2 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
Mo12 O37 Mo7 120.1(7) . . ?
C59 C58 H58A 110.3 . . ?
C59 C58 H58B 110.5 . . ?
C57 C58 C59 107.2(19) . . ?
C57 C58 H58A 110.2 . . ?
C57 C58 H58B 110.3 . . ?
H58A C58 H58B 108.5 . . ?
C9 N3 C13 112.7(16) . . ?
C17 N3 C9 110.5(16) . . ?
C17 N3 C13 106.0(16) . . ?
C17 N3 C21 112.8(16) . . ?
C21 N3 C9 104.1(16) . . ?
C21 N3 C13 110.9(18) . . ?
C26 C27 C28 113(2) . . ?
C26 C27 H27A 108.8 . . ?
C26 C27 H27B 109.0 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.7 . . ?
C119 C118 H11P 109.8 . . ?
C119 C118 H11Q 109.2 . . ?
C119 C118 C117 111(2) . . ?
H11P C118 H11Q 108.1 . . ?
C117 C118 H11P 109.7 . . ?
C117 C118 H11Q 109.3 . . ?
C97 N8 C101 111.0(11) . . ?
C97 N8 C93 111.9(14) . . ?
C89 N8 C101 108.3(16) . . ?
C89 N8 C97 106.1(14) . . ?
C89 N8 C93 112.2(17) . . ?
C93 N8 C101 107.4(13) . . ?
Mo5 O5 H5 118.3 . . ?
Mo6 O5 Mo5 93.5(4) . . ?
Mo6 O5 H5 118.2 . . ?
Cr1 O5 Mo5 102.7(5) . . ?
Cr1 O5 Mo6 101.9(6) . . ?
Cr1 O5 H5 118.2 . . ?
N5 C41 C42 121.2(13) . . ?
N5 C41 H41A 107.2 . . ?
N5 C41 H41B 106.6 . . ?
C42 C41 H41A 104.6 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 106.6 . . ?
Mo11 O27 Mo10 87.4(5) . . ?
Cr2 O27 Mo11 98.9(5) . . ?
Cr2 O27 Mo10 99.5(5) . . ?
C5 O27 Mo11 118.1(10) . . ?
C5 O27 Mo10 128.9(11) . . ?
C5 O27 Cr2 117.1(12) . . ?
C105 C106 C107 112.0(17) . . ?
C105 C106 H10J 109.2 . . ?
C105 C106 H10K 109.3 . . ?
C107 C106 H10J 109.1 . . ?
C107 C106 H10K 109.2 . . ?
H10J C106 H10K 107.9 . . ?
Mo11 O36 Mo12 120.3(7) . . ?
H18A C18 H18B 108.5 . . ?
C17 C18 H18A 110.4 . . ?
C17 C18 H18B 110.3 . . ?
C17 C18 C19 107.1(16) . . ?
C19 C18 H18A 110.2 . . ?
C19 C18 H18B 110.3 . . ?
Mo9 O77 Mo10 119.1(7) . . ?
C11 C12 H12X 109.5 . . ?
C11 C12 H12Y 109.7 . . ?
C11 C12 HB 109.2 . . ?
H12X C12 H12Y 109.5 . . ?
H12X C12 HB 109.5 . . ?
H12Y C12 HB 109.5 . . ?
Mo9 O33 Mo8 124.6(7) . . ?
H1D C1 H1E 107.8 . . ?
O1 C1 H1D 109.1 . . ?
O1 C1 H1E 108.9 . . ?
O1 C1 C3 113.2(16) . . ?
C3 C1 H1D 108.9 . . ?
C3 C1 H1E 108.8 . . ?
C11 C10 H10L 109.9 . . ?
C11 C10 H10M 110.0 . . ?
H10L C10 H10M 108.4 . . ?
C9 C10 C11 108.4(18) . . ?
C9 C10 H10L 110.0 . . ?
C9 C10 H10M 110.2 . . ?
C54 C53 N5 118.4(18) . . ?
C54 C53 H53A 107.4 . . ?
C54 C53 H53B 107.6 . . ?
N5 C53 H53A 108.1 . . ?
N5 C53 H53B 107.7 . . ?
H53A C53 H53B 107.0 . . ?
C90 C91 H91A 108.9 . . ?
C90 C91 H91B 109.6 . . ?
C92 C91 C90 112(2) . . ?
C92 C91 H91A 109.1 . . ?
C92 C91 H91B 109.1 . . ?
H91A C91 H91B 107.9 . . ?
Mo8 O30 H30 118.3 . . ?
Mo7 O30 Mo8 92.4(5) . . ?
Mo7 O30 H30 118.3 . . ?
Cr2 O30 Mo8 101.6(6) . . ?
Cr2 O30 Mo7 103.7(6) . . ?
Cr2 O30 H30 118.3 . . ?
N3 C9 H9A 108.5 . . ?
N3 C9 H9B 108.6 . . ?
C10 C9 N3 114.7(17) . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
Mo10 O70 Mo9 96.1(5) . . ?
Mo10 O70 H70 115.9 . . ?
Mo9 O70 H70 115.8 . . ?
Cr2 O70 Mo10 105.8(6) . . ?
Cr2 O70 Mo9 104.9(6) . . ?
Cr2 O70 H70 115.9 . . ?
C134 C135 H13J 109.5 . . ?
C134 C135 H13K 109.5 . . ?
C136 C135 C134 110.6(19) . . ?
C136 C135 H13J 109.3 . . ?
C136 C135 H13K 109.8 . . ?
H13J C135 H13K 108.1 . . ?
N6 C65 H65A 108.0 . . ?
N6 C65 H65B 108.4 . . ?
H65A C65 H65B 107.3 . . ?
C66 C65 N6 116.8(17) . . ?
C66 C65 H65A 107.8 . . ?
C66 C65 H65B 108.2 . . ?
Mo4 O6 H6 118.2 . . ?
Mo3 O6 Mo4 94.2(5) . . ?
Mo3 O6 H6 118.2 . . ?
Cr1 O6 Mo4 102.0(5) . . ?
Cr1 O6 Mo3 102.2(5) . . ?
Cr1 O6 H6 118.1 . . ?
N3 C13 H13Q 109.0 . . ?
N3 C13 H13R 108.8 . . ?
H13Q C13 H13R 107.7 . . ?
C14 C13 N3 113.4(17) . . ?
C14 C13 H13Q 109.0 . . ?
C14 C13 H13R 108.7 . . ?
C74 C73 H73A 108.0 . . ?
C74 C73 H73B 108.4 . . ?
N7 C73 C74 117.1(16) . . ?
N7 C73 H73A 107.9 . . ?
N7 C73 H73B 107.7 . . ?
H73A C73 H73B 107.3 . . ?
Mo4 O10 Mo5 118.6(6) . . ?
N10 C121 H12L 108.7 . . ?
N10 C121 H12M 109.1 . . ?
C122 C121 N10 114.2(15) . . ?
C122 C121 H12L 108.8 . . ?
C122 C121 H12M 108.3 . . ?
H12L C121 H12M 107.5 . . ?
O25 C4 H4A 109.1 . . ?
O25 C4 H4B 108.9 . . ?
O25 C4 C3 112.6(16) . . ?
H4A C4 H4B 107.8 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.0 . . ?
C124 C123 C122 115(2) . . ?
C124 C123 H12N 108.5 . . ?
C124 C123 H12O 108.5 . . ?
C122 C123 H12N 109.0 . . ?
C122 C123 H12O 108.3 . . ?
H12N C123 H12O 107.6 . . ?
C7 C5 H5A 108.0 . . ?
C7 C5 H5B 107.9 . . ?
O27 C5 C7 117.9(15) . . ?
O27 C5 H5A 107.9 . . ?
O27 C5 H5B 107.6 . . ?
H5A C5 H5B 107.1 . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 108.9 . . ?
C31 C30 C29 113(2) . . ?
H30A C30 H30B 107.8 . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.9 . . ?
Mo6 O1 Mo1 89.2(5) . . ?
Cr1 O1 Mo1 101.8(5) . . ?
Cr1 O1 Mo6 100.7(5) . . ?
C1 O1 Mo1 130.5(12) . . ?
C1 O1 Mo6 113.4(10) . . ?
C1 O1 Cr1 115.1(14) . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 C15 110.2(18) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
Mo1 O4 H4 116.3 . . ?
Mo2 O4 Mo1 95.8(5) . . ?
Mo2 O4 H4 116.4 . . ?
Cr1 O4 Mo1 103.8(6) . . ?
Cr1 O4 Mo2 105.5(6) . . ?
Cr1 O4 H4 116.4 . . ?
N1 C3 C2 113.2(17) . . ?
N1 C3 C1 110.5(19) . . ?
N1 C3 C4 108.4(16) . . ?
C2 C3 C1 110.9(18) . . ?
C4 C3 C2 107.0(18) . . ?
C4 C3 C1 106.4(16) . . ?
C134 C133 N10 116.5(18) . . ?
C134 C133 H13L 108.4 . . ?
C134 C133 H13M 108.3 . . ?
N10 C133 H13L 108.3 . . ?
N10 C133 H13M 107.7 . . ?
H13L C133 H13M 107.4 . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
O26 C6 C7 115.2(17) . . ?
O26 C6 H6A 108.5 . . ?
O26 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
C80 C79 C78 116.4(18) . . ?
C80 C79 H79A 107.7 . . ?
C80 C79 H79B 108.6 . . ?
C78 C79 H79A 108.1 . . ?
C78 C79 H79B 108.2 . . ?
H79A C79 H79B 107.3 . . ?
C88 C87 H87A 108.8 . . ?
C88 C87 H87B 108.6 . . ?
C88 C87 C86 114.3(18) . . ?
H87A C87 H87B 107.6 . . ?
C86 C87 H87A 108.3 . . ?
C86 C87 H87B 109.0 . . ?
N3 C17 H17A 108.5 . . ?
N3 C17 H17B 108.4 . . ?
C18 C17 N3 115.5(16) . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.4 . . ?
N9 C117 C118 114(2) . . ?
N9 C117 H11R 108.7 . . ?
N9 C117 H11S 108.4 . . ?
C118 C117 H11R 108.6 . . ?
C118 C117 H11S 109.0 . . ?
H11R C117 H11S 107.6 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.4 . . ?
C19 C20 H20C 109.5 . . ?
N4 C29 H29A 108.2 . . ?
N4 C29 H29B 107.9 . . ?
C30 C29 N4 117.1(18) . . ?
C30 C29 H29A 107.9 . . ?
C30 C29 H29B 108.0 . . ?
H29A C29 H29B 107.3 . . ?
C126 C127 H12P 109.1 . . ?
C126 C127 H12Q 108.6 . . ?
C126 C127 C128 114.1(19) . . ?
H12P C127 H12Q 107.6 . . ?
C128 C127 H12P 108.8 . . ?
C128 C127 H12Q 108.6 . . ?
N7 C85 H85A 107.8 . . ?
N7 C85 H85B 108.5 . . ?
H85A C85 H85B 107.2 . . ?
C86 C85 N7 117.1(18) . . ?
C86 C85 H85A 107.6 . . ?
C86 C85 H85B 108.2 . . ?
C22 C21 N3 112.6(18) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.0 . . ?
N3 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C46 C47 H47A 108.4 . . ?
C46 C47 H47B 108.5 . . ?
C48 C47 C46 114.9(13) . . ?
C48 C47 H47A 108.5 . . ?
C48 C47 H47B 108.7 . . ?
H47A C47 H47B 107.5 . . ?
C67 C66 H66A 110.2 . . ?
C67 C66 H66B 110.0 . . ?
C65 C66 C67 108(2) . . ?
C65 C66 H66A 110.2 . . ?
C65 C66 H66B 109.8 . . ?
H66A C66 H66B 108.4 . . ?
N7 C81 C82 111.1(15) . . ?
N7 C81 H81A 107.9 . . ?
N7 C81 H81B 110.5 . . ?
C82 C81 H81A 109.3 . . ?
C82 C81 H81B 110.0 . . ?
H81A C81 H81B 108.0 . . ?
C18 C19 H19A 109.9 . . ?
C18 C19 H19B 109.7 . . ?
C20 C19 C18 109.3(19) . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C87 C86 H86A 110.2 . . ?
C87 C86 H86B 109.6 . . ?
C85 C86 C87 109.1(18) . . ?
C85 C86 H86A 110.1 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 108.3 . . ?
C24 C23 C22 109(2) . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 110.0 . . ?
C22 C23 H23A 110.0 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.3 . . ?
N7 C77 C78 113.8(15) . . ?
N7 C77 H77A 108.6 . . ?
N7 C77 H77B 109.2 . . ?
C78 C77 H77A 108.6 . . ?
C78 C77 H77B 108.8 . . ?
H77A C77 H77B 107.7 . . ?
C131 C132 H13N 108.1 . . ?
C131 C132 H13O 115.7 . . ?
C131 C132 H13P 105.3 . . ?
H13N C132 H13O 109.7 . . ?
H13N C132 H13P 109.4 . . ?
H13O C132 H13P 108.4 . . ?
C127 C128 H12R 109.3 . . ?
C127 C128 H12S 109.7 . . ?
C127 C128 H12T 109.4 . . ?
H12R C128 H12S 109.5 . . ?
H12R C128 H12T 109.5 . . ?
H12S C128 H12T 109.5 . . ?
C115 C116 H11T 110.9 . . ?
C115 C116 H11U 111.8 . . ?
C115 C116 H11V 107.0 . . ?
H11T C116 H11U 109.0 . . ?
H11T C116 H11V 109.4 . . ?
H11U C116 H11V 108.7 . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.4 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

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
O25 C4 C3 N1 -44(2) . . . . ?
O25 C4 C3 C2 -166.5(15) . . . . ?
O25 C4 C3 C1 75(2) . . . . ?
N2 C7 C8 O50 46(2) . . . . ?
N2 C7 C5 O27 76(2) . . . . ?
N2 C7 C6 O26 -80.4(19) . . . . ?
C112 C111 C110 C109 -178(2) . . . . ?
C95 C94 C93 N8 179.4(17) . . . . ?
C62 C61 N6 C69 169.9(16) . . . . ?
C62 C61 N6 C57 45(2) . . . . ?
C62 C61 N6 C65 -72(2) . . . . ?
O43 Mo9 O33 Mo8 67.7(9) . . . . ?
N10 C129 C130 C131 161.5(16) . . . . ?
C125 C126 C127 C128 175.7(19) . . . . ?
C125 N10 C129 C130 45(2) . . . . ?
C125 N10 C121 C122 -65(2) . . . . ?
C125 N10 C133 C134 -177(2) . . . . ?
C50 C49 N5 C45 -49(3) . . . . ?
C50 C49 N5 C41 -175(2) . . . . ?
C50 C49 N5 C53 66(2) . . . . ?
C44 C43 C42 C41 171.4(16) . . . . ?
C8 C7 C5 O27 -171.4(18) . . . . ?
C8 C7 C6 O26 169.9(15) . . . . ?
C63 C62 C61 N6 170.9(18) . . . . ?
Mo4 O9 Mo3 O2 -93.7(9) . . . . ?
Mo4 O9 Mo3 O8 -51.6(16) . . . . ?
Mo4 O9 Mo3 O17 -179.3(10) . . . . ?
Mo4 O9 Mo3 O6 -20.4(8) . . . . ?
Mo4 O9 Mo3 O18 72.4(10) . . . . ?
O9 Mo4 O10 Mo5 55.5(12) . . . . ?
N7 C85 C86 C87 174(2) . . . . ?
C11 C10 C9 N3 -177.7(16) . . . . ?
C69 C70 C71 C72 175(2) . . . . ?
C69 N6 C65 C66 62(3) . . . . ?
C46 C45 N5 C49 -59(2) . . . . ?
C46 C45 N5 C41 60(2) . . . . ?
C46 C45 N5 C53 -176.7(14) . . . . ?
C33 C34 C35 C36 173(2) . . . . ?
C33 N4 C29 C30 -57(2) . . . . ?
C34 C33 N4 C37 53(2) . . . . ?
C34 C33 N4 C25 172.8(18) . . . . ?
C34 C33 N4 C29 -64(2) . . . . ?
Mo8 O26 C6 C7 -172.1(12) . . . . ?
O15 Mo2 O8 Mo3 -65.2(10) . . . . ?
N9 C109 C110 C111 -174.6(18) . . . . ?
N9 C105 C106 C107 166(2) . . . . ?
C70 C69 N6 C61 171.2(18) . . . . ?
C70 C69 N6 C57 -65(2) . . . . ?
C70 C69 N6 C65 52(2) . . . . ?
C60 C59 C58 C57 81(3) . . . . ?
C75 C74 C73 N7 -169(2) . . . . ?
C98 C97 N8 C101 -58.2(16) . . . . ?
C98 C97 N8 C89 -175.6(14) . . . . ?
C98 C97 N8 C93 61.7(17) . . . . ?
C104 C103 C102 C101 168.3(17) . . . . ?
C61 C62 C63 C64 -69(3) . . . . ?
C61 N6 C65 C66 -53(3) . . . . ?
C26 C25 N4 C33 -174.0(18) . . . . ?
C26 C25 N4 C37 -53(2) . . . . ?
C26 C25 N4 C29 64(2) . . . . ?
Mo2 O2 C2 C3 -65(2) . . . . ?
C16 C15 C14 C13 -174.5(17) . . . . ?
C109 N9 C105 C106 57(3) . . . . ?
C109 N9 C113 C114 -58(3) . . . . ?
C109 N9 C117 C118 -174.0(17) . . . . ?
C43 C42 C41 N5 173.1(16) . . . . ?
C99 C98 C97 N8 173.9(10) . . . . ?
C31 C30 C29 N4 178.7(16) . . . . ?
O2 Mo2 O8 Mo3 19.3(7) . . . . ?
O2 C2 C3 N1 67(2) . . . . ?
O2 C2 C3 C1 -58(2) . . . . ?
O2 C2 C3 C4 -173.2(13) . . . . ?
C105 N9 C109 C110 71(2) . . . . ?
C105 N9 C113 C114 -177(2) . . . . ?
C105 N9 C117 C118 -56(2) . . . . ?
C108 C107 C106 C105 -75(3) . . . . ?
C83 C82 C81 N7 178.0(16) . . . . ?
C37 N4 C29 C30 -177.5(18) . . . . ?
C129 N10 C125 C126 69(2) . . . . ?
C129 N10 C121 C122 172.8(17) . . . . ?
C129 N10 C133 C134 -57(2) . . . . ?
C96 C95 C94 C93 179.7(16) . . . . ?
Mo11 O27 C5 C7 176.7(13) . . . . ?
O71 Mo12 O37 Mo7 21.1(6) . . . . ?
C119 C118 C117 N9 -171(2) . . . . ?
C97 C98 C99 C100 77.8(14) . . . . ?
C94 C93 N8 C101 -175.9(19) . . . . ?
C94 C93 N8 C97 62(3) . . . . ?
C94 C93 N8 C89 -57(3) . . . . ?
C25 C26 C27 C28 -176.4(19) . . . . ?
C25 N4 C29 C30 62(2) . . . . ?
C45 C46 C47 C48 -175.4(14) . . . . ?
C45 N5 C41 C42 73(2) . . . . ?
C45 N5 C53 C54 167.8(16) . . . . ?
C51 C50 C49 N5 -170.4(18) . . . . ?
O3 Mo4 O10 Mo5 18.2(5) . . . . ?
Mo10 O35 Mo11 O46 167.2(11) . . . . ?
Mo10 O35 Mo11 O31 -94.5(10) . . . . ?
Mo10 O35 Mo11 O27 -21.4(9) . . . . ?
Mo10 O35 Mo11 O36 -68.9(15) . . . . ?
Mo10 O35 Mo11 O47 61.3(12) . . . . ?
Mo10 O27 C5 C7 -72(2) . . . . ?
C57 N6 C65 C66 -175.5(19) . . . . ?
C90 C89 N8 C101 63(2) . . . . ?
C90 C89 N8 C97 -178.3(16) . . . . ?
C90 C89 N8 C93 -56(3) . . . . ?
C120 C119 C118 C117 75(3) . . . . ?
C68 C67 C66 C65 180(2) . . . . ?
C115 C114 C113 N9 161.4(19) . . . . ?
O48 Mo12 O37 Mo7 -175.6(8) . . . . ?
O26 Mo9 O33 Mo8 -18.4(7) . . . . ?
C113 C114 C115 C116 175.0(16) . . . . ?
C113 N9 C109 C110 -46(3) . . . . ?
C113 N9 C105 C106 179(2) . . . . ?
C113 N9 C117 C118 62(2) . . . . ?
C55 C54 C53 N5 177(2) . . . . ?
C88 C87 C86 C85 172(2) . . . . ?
C38 C37 N4 C33 55(2) . . . . ?
C38 C37 N4 C25 -63(2) . . . . ?
C38 C37 N4 C29 175.1(16) . . . . ?
C32 C31 C30 C29 -176.8(18) . . . . ?
C89 C90 C91 C92 -178.8(18) . . . . ?
C49 C50 C51 C52 -77(3) . . . . ?
C49 N5 C41 C42 -164.4(16) . . . . ?
C49 N5 C53 C54 49(2) . . . . ?
C84 C83 C82 C81 91.1(17) . . . . ?
C40 C39 C38 C37 178.5(17) . . . . ?
Mo3 O2 C2 C3 178.8(12) . . . . ?
Mo9 O26 C6 C7 78.6(18) . . . . ?
C102 C101 N8 C97 -38.5(17) . . . . ?
C102 C101 N8 C89 77.6(15) . . . . ?
C102 C101 N8 C93 -161.0(14) . . . . ?
Cr2 O26 C6 C7 -53(2) . . . . ?
Cr2 O27 C5 C7 58.6(19) . . . . ?
Cr1 O2 C2 C3 64.0(19) . . . . ?
O7 Mo1 O12 Mo6 -56.5(15) . . . . ?
O7 Mo2 O8 Mo3 55.1(15) . . . . ?
N6 C69 C70 C71 -179.2(17) . . . . ?
N6 C57 C58 C59 -173.0(19) . . . . ?
N6 C65 C66 C67 -167.0(19) . . . . ?
O31 Mo12 O37 Mo7 91.1(7) . . . . ?
N4 C33 C34 C35 -169.0(19) . . . . ?
N4 C37 C38 C39 -176.1(19) . . . . ?
O19 Mo4 O10 Mo5 -71.5(8) . . . . ?
O16 Mo2 O8 Mo3 -173.9(9) . . . . ?
O49 Mo12 O37 Mo7 -68.0(8) . . . . ?
C58 C57 N6 C69 -54(2) . . . . ?
C58 C57 N6 C61 65(2) . . . . ?
C58 C57 N6 C65 -174.2(18) . . . . ?
O42 Mo9 O33 Mo8 176.6(9) . . . . ?
N3 C13 C14 C15 179.1(19) . . . . ?
C27 C26 C25 N4 175.6(18) . . . . ?
O20 Mo4 O10 Mo5 -177.9(7) . . . . ?
N8 C101 C102 C103 176.8(15) . . . . ?
C41 N5 C53 C54 -65(2) . . . . ?
O36 Mo12 O37 Mo7 56.8(14) . . . . ?
O77 Mo9 O33 Mo8 -50.1(16) . . . . ?
C12 C11 C10 C9 178.9(18) . . . . ?
O14 Mo1 O12 Mo6 174.6(9) . . . . ?
C53 C54 C55 C56 174.8(18) . . . . ?
C53 N5 C41 C42 -47.5(19) . . . . ?
C91 C90 C89 N8 -176(2) . . . . ?
C9 N3 C13 C14 58(2) . . . . ?
C9 N3 C17 C18 -65(2) . . . . ?
C9 N3 C21 C22 -176.9(18) . . . . ?
O70 Mo9 O33 Mo8 -87.3(8) . . . . ?
C135 C134 C133 N10 -170(2) . . . . ?
O6 Mo4 O10 Mo5 90.6(7) . . . . ?
C13 N3 C9 C10 52(2) . . . . ?
C13 N3 C17 C18 172.9(17) . . . . ?
C13 N3 C21 C22 -55(2) . . . . ?
C73 C74 C75 C76 -176(2) . . . . ?
C73 N7 C85 C86 59(3) . . . . ?
C73 N7 C81 C82 -179.7(18) . . . . ?
C73 N7 C77 C78 -61(2) . . . . ?
C121 N10 C125 C126 -52(2) . . . . ?
C121 N10 C129 C130 167.7(16) . . . . ?
C121 N10 C133 C134 62(3) . . . . ?
C121 C122 C123 C124 -178.5(19) . . . . ?
C123 C122 C121 N10 166.6(17) . . . . ?
C5 C7 C8 O50 -70(2) . . . . ?
C5 C7 C6 O26 43(2) . . . . ?
O1 Mo1 O12 Mo6 -20.3(8) . . . . ?
O1 C1 C3 N1 -71(2) . . . . ?
O1 C1 C3 C2 55(2) . . . . ?
O1 C1 C3 C4 171.6(17) . . . . ?
O4 Mo1 O12 Mo6 -89.6(9) . . . . ?
O4 Mo2 O8 Mo3 90.7(9) . . . . ?
C3 C1 O1 Mo1 70(2) . . . . ?
C3 C1 O1 Mo6 -179.1(14) . . . . ?
C3 C1 O1 Cr1 -64(2) . . . . ?
O13 Mo1 O12 Mo6 65.2(10) . . . . ?
C133 C134 C135 C136 -178(2) . . . . ?
C133 N10 C125 C126 -171.8(19) . . . . ?
C133 N10 C129 C130 -72(2) . . . . ?
C133 N10 C121 C122 53(2) . . . . ?
C6 C7 C8 O50 160.1(17) . . . . ?
C6 C7 C5 O27 -48(2) . . . . ?
C79 C78 C77 N7 172.5(18) . . . . ?
C17 N3 C9 C10 -66(2) . . . . ?
C17 N3 C13 C14 179.0(16) . . . . ?
C17 N3 C21 C22 63(3) . . . . ?
C17 C18 C19 C20 178.2(17) . . . . ?
C117 N9 C109 C110 -170.3(19) . . . . ?
C117 N9 C105 C106 -59(3) . . . . ?
C117 N9 C113 C114 62(3) . . . . ?
C127 C126 C125 N10 -166.1(19) . . . . ?
C85 N7 C73 C74 63(2) . . . . ?
C85 N7 C81 C82 -61(2) . . . . ?
C85 N7 C77 C78 177.4(18) . . . . ?
C21 C22 C23 C24 179.9(19) . . . . ?
C21 N3 C9 C10 172.8(18) . . . . ?
C21 N3 C13 C14 -58(2) . . . . ?
C21 N3 C17 C18 51(2) . . . . ?
C47 C46 C45 N5 176.7(14) . . . . ?
C81 N7 C73 C74 -177.3(18) . . . . ?
C81 N7 C85 C86 -56(3) . . . . ?
C81 N7 C77 C78 56(2) . . . . ?
C19 C18 C17 N3 -175.9(15) . . . . ?
C23 C22 C21 N3 174.6(18) . . . . ?
C77 N7 C73 C74 -56(2) . . . . ?
C77 N7 C85 C86 -178(2) . . . . ?
C77 N7 C81 C82 59(2) . . . . ?
C77 C78 C79 C80 -178(2) . . . . ?
C132 C131 C130 C129 98(3) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 1422706'
_audit_update_record             
;
2015-09-07 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;
_audit_creation_date             2015-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C4 H14 Cr Mo6 N O24), 8(C16 H36 N), 6Br, 14(H2O), 2(H4 N)'
_chemical_formula_sum            'C136 H352 Br6 Cr2 Mo12 N12 O62'
_chemical_formula_weight         4882.98
_chemical_absolute_configuration ?
_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        'P 1 21 1'
_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                   24.0231(5)
_cell_length_b                   15.1457(4)
_cell_length_c                   28.6632(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.967(2)
_cell_angle_gamma                90.00
_cell_volume                     10372.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      3.06
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_T_max  0.444
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5044
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            63809
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         3.06
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker P4'
_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                29543
_reflns_number_total             39787
_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  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.187
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2200
_refine_ls_number_reflns         39787
_refine_ls_number_restraints     569
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.084
_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)+(0.0437P)²+41.7749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(3) 0.49(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H27A,H27B} of C27, {H11P,H11Q} of C118, H5 of O5, {H41A,
  H41B} of C41, {H10M,H10N} of C106, {H2D,H2E} of C2, {H58A,H58B} of C58, {H12Q,
  H12R} of C125, {H89A,H89B} of C89, {H35A,H35B} of C35, {H18A,H18B} of C18,
  {H55A,H55B} of C55, {H11N,H11O} of C113, {H38A,H38B} of C38, {H15A,H15B} of
  C15, {H42A,H42B} of C42, H31 of O31, {H71A,H71B} of C71, {H10Y,HC} of C102,
  {H93A,H93B} of C93, {H49A,H49B} of C49, {H13H,H13I} of C131, {H12O,H12P} of
  C129, {H37A,H37B} of C37, {H83A,H83B} of C83, {H11F,H11G} of C111, {H10F,
  H10G} of C105, {H31A,H31B} of C31, {H78A,H78B} of C78, {H10D,H10E} of C109,
  {H67A,H67B} of C67, {H43A,H43B} of C43, {H99A,H99B} of C99, {H22A,H22B} of
  C22, {H39A,H39B} of C39, {H26A,H26B} of C26, {H61A,H61B} of C61, {H98A,H98B}
  of C98, {H75A,H75B} of C75, {H70A,H70B} of C70, {H13C,H13D} of C134, {H14A,
  H14B} of C141, {H95A,H95B} of C95, {H74A,H74B} of C74, {H11D,H11E} of C114,
  {H63A,H63B} of C63, {H9A,H9B} of C9, {H50A,H50B} of C50, {H59A,H59B} of C59,
  {H10Q,H10R} of C103, {H46A,H46B} of C46, {H33A,H33B} of C33, {H34A,H34B} of
  C34, {H62A,H62B} of C62, {H11W,H11X} of C11, {H69A,H69B} of C69, {H14C,H14D}
  of C140, {H10O,H10P} of C101, {H11L,H11M} of C115, {H13J,H13K} of C130, {H90A,
  H90B} of C90, {H54A,H54B} of C54, {H57A,H57B} of C57, H3 of O3, {H45A,H45B}
  of C45, {H12K,H12L} of C121, {H94A,H94B} of C94, {H97A,H97B} of C97, {H10K,
  H10L} of C107, {H11J,H11K} of C110, H28 of O28, {H11H,H11I} of C119, {H1D,
  H1E} of C1, {H12G,H12H} of C122, {H53A,H53B} of C53, {H91A,H91B} of C91, H30
  of O30, {H12I,H12J} of C123, H29 of O29, {H13L,H13M} of C135, {H65A,H65B} of
  C65, H4 of O4, {H13A,H13B} of C13, {H73A,H73B} of C73, {H12S,H12T} of C124,
  {H4A,H4B} of C4, {H12U,H12V} of C126, {H6A,H6B} of C6, {H30A,H30B} of C30,
  {H17A,H17B} of C17, H6 of O6, {H13N,H13O} of C133, {H7A,H7B} of C7, {H79A,
  H79B} of C79, {H87A,H87B} of C87, {H1BA,H1BB} of C1B, {H11R,H11S} of C117,
  {H29A,H29B} of C29, {H14E,H14F} of C142, {H85A,H85B} of C85, {H21A,H21B} of
  C21, {H47A,H47B} of C47, {H66A,H66B} of C66, {H1CA,H1CB} of C1C, {H86A,H86B}
  of C86, {H23A,H23B} of C23, {H77A,H77B} of C77, All N(H,H,H) groups
 At 1.5 times of:
  All H(H,H) groups, H60 of O60, H66 of O66, H64 of O64, H63 of O63, {H12M,
  H12N} of C127, H52 of O52, All C(H,H,H) groups, All N(H,H) groups, All O(H,H)
  groups
3. Restrained distances
 C51-C52
 1.53 with sigma of 0.02
 C131-C132
 1.53 with sigma of 0.01
 O21-Br1
 3.6 with sigma of 0.02
 O61-Br1
 3.6 with sigma of 0.02
 O53-Br2
 3.6 with sigma of 0.02
 C81-H81
 0.97 with sigma of 0.02
 C127-H12N
 0.97 with sigma of 0.02
 H42A-H45A
 2.1 with sigma of 0.01
 H10Y-H98B
 2.1 with sigma of 0.01
 HA-H6B
 2.1 with sigma of 0.01
 H11Z-H98A
 2.1 with sigma of 0.01
 HA-H2C
 2.1 with sigma of 0.01
 HA-H2C
 2.7 with sigma of 0.01
 HA-H98A
 2.1 with sigma of 0.01
 N11-HG
 0.1 with sigma of 0.01
 O11-HA = O11-H11Z
 0.8 with sigma of 0.01
 N12-H12Z = N12-HE = N12-HD = N12-H
 0.8 with sigma of 0.01
 N11-HF = N11-HG
 0.8 with sigma of 0.01
 N11-HF
 0.5 with sigma of 0.01
 H12Z-HE \\sim H12Z-H \\sim H12Z-HD \\sim HE-H \\sim HE-HD \\sim H-HD
 with sigma of 0.02
 HG-H11Y \\sim HG-HF \\sim HG-HB \\sim H11Y-HF \\sim H11Y-HB \\sim HF-HB
 with sigma of 0.02
4. Rigid bond restraints
 C131, C132
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(O49) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(O2) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C35) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(C1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C27) \\sim
Ueq, Uanis(C56) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(O29) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C115)
\\sim Ueq, Uanis(C86) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C126) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C123) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C109)
\\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C93) \\sim Ueq,
Uanis(O35) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(O42) \\sim Ueq, Uanis(C90)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C38) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(O17) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(O44) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(O55) \\sim Ueq, Uanis(C72) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(O29) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C97)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C68) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O37)
\\sim Ueq, Uanis(O26) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O34) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(O30) \\sim Ueq,
Uanis(O8) \\sim Ueq, Uanis(O48) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C124) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C130)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C82) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C69) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C5) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C73) \\sim Ueq,
Uanis(O11) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O36) \\sim Ueq, Uanis(C134) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
Uanis(C131) \\sim Ueq: with sigma of 0.00001 and sigma for terminal atoms of
0.000002
Uanis(C2) = Uanis(C1)
Uanis(N2) = Uanis(N1)
Uanis(C3) = Uanis(C5)
Uanis(C101) = Uanis(C102)
6.a Free rotating group:
 N12(H12Z,H), O63(H63), O52(H52), O54(H54C,H54D), O56(H56D,H56E), O55(H55C,
 H55D), O66(H66), O64(H64), O57(H57C,H57D), O65(H65C,H65D), O11(H11Z,HA),
 N11(H11Y,HB), O60(H60)
6.b Ternary CH refined with riding coordinates:
 O28(H28), O3(H3), O31(H31), O5(H5), O30(H30), O29(H29), O4(H4), O6(H6)
6.c Secondary CH2 refined with riding coordinates:
 C134(H13C,H13D), C74(H74A,H74B), C95(H95A,H95B), C62(H62A,H62B), C141(H14A,
 H14B), C140(H14C,H14D), C59(H59A,H59B), C50(H50A,H50B), C9(H9A,H9B), C63(H63A,
 H63B), C114(H11D,H11E), C11(H11W,H11X), C69(H69A,H69B), C101(H10O,H10P),
 C103(H10Q,H10R), C46(H46A,H46B), C33(H33A,H33B), C34(H34A,H34B), C22(H22A,
 H22B), C70(H70A,H70B), C75(H75A,H75B), C98(H98A,H98B), C61(H61A,H61B),
 C26(H26A,H26B), C39(H39A,H39B), C78(H78A,H78B), C109(H10D,H10E), C67(H67A,
 H67B), C43(H43A,H43B), C99(H99A,H99B), C31(H31A,H31B), C105(H10F,H10G),
 C111(H11F,H11G), C83(H83A,H83B), C37(H37A,H37B), C129(H12O,H12P), C131(H13H,
 H13I), C119(H11H,H11I), C110(H11J,H11K), C107(H10K,H10L), C97(H97A,H97B),
 C94(H94A,H94B), C121(H12K,H12L), C45(H45A,H45B), C57(H57A,H57B), C54(H54A,
 H54B), C90(H90A,H90B), C130(H13J,H13K), C115(H11L,H11M), C113(H11N,H11O),
 C55(H55A,H55B), C38(H38A,H38B), C35(H35A,H35B), C89(H89A,H89B), C125(H12Q,
 H12R), C49(H49A,H49B), C71(H71A,H71B), C102(H10Y,HC), C93(H93A,H93B), C15(H15A,
 H15B), C42(H42A,H42B), C2(H2D,H2E), C58(H58A,H58B), C27(H27A,H27B), C118(H11P,
 H11Q), C41(H41A,H41B), C106(H10M,H10N), C18(H18A,H18B), C1(H1D,H1E), C122(H12G,
 H12H), C53(H53A,H53B), C91(H91A,H91B), C123(H12I,H12J), C135(H13L,H13M),
 C65(H65A,H65B), C13(H13A,H13B), C73(H73A,H73B), C124(H12S,H12T), C4(H4A,H4B),
 C126(H12U,H12V), C6(H6A,H6B), C30(H30A,H30B), C17(H17A,H17B), C133(H13N,H13O),
 C7(H7A,H7B), C79(H79A,H79B), C87(H87A,H87B), C1B(H1BA,H1BB), C117(H11R,H11S),
 C29(H29A,H29B), C142(H14E,H14F), C85(H85A,H85B), C21(H21A,H21B), C47(H47A,
 H47B), C66(H66A,H66B), C1C(H1CA,H1CB), C86(H86A,H86B), C23(H23A,H23B),
 C77(H77A,H77B)
6.d Aromatic/amide H refined with riding coordinates:
 C51(H51)
6.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), C112(H11A,H11B,H11C),
 C24(H24A,H24B,H24C), C136(H13E,H13F,H13G), C44(H44A,H44B,H44C), C80(H80A,H80B,
 H80C), C60(H60A,H60B,H60C), C104(H10S,H10T,H10U), C16(H16A,H16B,H16C),
 C72(H72A,H72B,H72C), C48(H48A,H48B,H48C), C108(H10H,H10I,H10J), C96(H96A,H96B,
 H96C), C120(H12A,H12B,H12C), C68(H68A,H68B,H68C), C64(H64A,H64B,H64C),
 C88(H88A,H88B,H88C), C100(H10V,H10W,H10X), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C), C76(H76A,H76B,H76C), C56(H56A,H56B,H56C), C84(H84A,H84B,H84C), C40(H40A,
 H40B,H40C), C36(H36A,H36B,H36C), C92(H92A,H92B,H92C), C12(H12D,H12E,H12F),
 C20(H20A,H20B,H20C), C132(H13P,H13Q,H13R), C128(H12W,H12X,H12Y), C116(H11T,
 H11U,H11V), C52(H52A,H52B,H52C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O46 O 0.1440(5) 1.7143(11) 0.4880(5) 0.024(4) Uani 1 1 d . . . . .
C5 C 0.2961(5) 0.8160(9) 0.2432(4) 0.0049(18) Uani 1 1 d . U . . .
H5A H 0.3338 0.7962 0.2419 0.03(3) Uiso 1 1 calc GR . . . .
H5B H 0.2707 0.7757 0.2261 0.049 Uiso 1 1 calc GR . . . .
H5C H 0.2881 0.8182 0.2753 0.049 Uiso 1 1 calc GR . . . .
N2 N 0.3544(5) 1.6381(9) 0.6712(5) 0.0169(13) Uani 1 1 d . U . . .
H2A H 0.3790 1.6101 0.6553 0.020 Uiso 1 1 calc GR . . . .
H2B H 0.3699 1.6494 0.7001 0.020 Uiso 1 1 calc GR . . . .
H2C H 0.3445 1.6886 0.6567 0.020 Uiso 1 1 calc DGR . . . .
N1 N 0.3640(5) 0.8461(9) 0.1720(5) 0.0169(13) Uani 1 1 d . . . . .
H1A H 0.3809 0.8570 0.1464 0.020 Uiso 1 1 calc GR . . . .
H1B H 0.3572 0.7886 0.1738 0.020 Uiso 1 1 calc GR . . . .
H1C H 0.3860 0.8632 0.1972 0.020 Uiso 1 1 calc GR . . . .
N12 N -0.1181(6) 1.1426(14) 0.3399(6) 0.021(4) Uani 1 1 d D . . . .
H12Z H -0.1339 1.0970 0.3276 0.032 Uiso 1 1 d DG . . . .
H H -0.1232 1.1442 0.3691 0.032 Uiso 1 1 d DG . . . .
C134 C 0.3289(9) 0.8616(18) 0.3793(8) 0.026(3) Uani 1 1 d . U . . .
H13C H 0.3486 0.8308 0.3563 0.031 Uiso 1 1 calc R . . . .
H13D H 0.3083 0.9101 0.3636 0.031 Uiso 1 1 calc R . . . .
C74 C -0.3275(8) 1.3638(15) 0.1399(7) 0.025(5) Uani 1 1 d . . . . .
H74A H -0.3109 1.3943 0.1150 0.031 Uiso 1 1 calc R . . . .
H74B H -0.3589 1.3291 0.1261 0.031 Uiso 1 1 calc R . . . .
C127 C 0.3911(9) 0.4976(16) 0.3461(8) 0.046(6) Uani 1 1 d D U . . .
H12M H 0.406(7) 0.458(12) 0.321(6) 0.069 Uiso 1 1 d R . . . .
H12N H 0.374(6) 0.466(10) 0.370(4) 0.069 Uiso 1 1 d DR . . . .
C112 C -0.0706(7) 1.4429(13) 0.3717(6) 0.044(5) Uani 1 1 d . U . . .
H11A H -0.1078 1.4523 0.3568 0.066 Uiso 1 1 calc GR . . . .
H11B H -0.0439 1.4632 0.3514 0.066 Uiso 1 1 calc GR . . . .
H11C H -0.0658 1.4750 0.4007 0.066 Uiso 1 1 calc GR . . . .
C24 C 0.4662(8) 1.2499(13) 0.2755(6) 0.048(5) Uani 1 1 d . U . . .
H24A H 0.4786 1.2135 0.2511 0.072 Uiso 1 1 calc GR . . . .
H24B H 0.4808 1.3085 0.2729 0.072 Uiso 1 1 calc GR . . . .
H24C H 0.4261 1.2520 0.2723 0.072 Uiso 1 1 calc GR . . . .
C95 C -0.4124(5) 1.5127(8) 0.2937(5) 0.028(3) Uani 1 1 d . . . . .
H95A H -0.4196 1.5219 0.2601 0.033 Uiso 1 1 calc R . . . .
H95B H -0.4012 1.4517 0.2991 0.033 Uiso 1 1 calc R . . . .
C8 C 0.3070(8) 1.5849(14) 0.6732(7) 0.019(4) Uani 1 1 d . U . . .
C62 C 0.0823(10) 1.4297(18) 0.0011(7) 0.030(6) Uani 1 1 d . . . . .
H62A H 0.0708 1.4198 0.0322 0.035 Uiso 1 1 calc R . . . .
H62B H 0.1202 1.4080 0.0004 0.035 Uiso 1 1 calc R . . . .
C141 C 0.1706(8) 0.6227(19) 0.3621(8) 0.031(6) Uani 1 1 d . . . . .
H14A H 0.1503 0.6553 0.3366 0.037 Uiso 1 1 calc R . . . .
H14B H 0.1910 0.5750 0.3491 0.037 Uiso 1 1 calc R . . . .
O63 O 0.0000(3) 0.9495(4) 0.3439(2) 0.0093(14) Uani 1 1 d . . . . .
H63 H -0.0339 0.9333 0.3436 0.014 Uiso 1 1 d G . . . .
Mo1 Mo 0.32988(7) 0.79796(14) 0.04002(7) 0.0148(4) Uani 1 1 d . . . . .
O35 O 0.2565(5) 1.6943(11) 0.5064(5) 0.015(3) Uani 1 1 d . U . . .
O43 O 0.4510(5) 1.4920(11) 0.6197(6) 0.025(4) Uani 1 1 d . . . . .
N10 N 0.2479(7) 0.7439(15) 0.3630(6) 0.026(5) Uani 1 1 d . . . . .
O52 O 0.3299(5) 1.6639(9) 0.1717(4) 0.022(3) Uani 1 1 d . . . . .
H52 H 0.3024 1.6513 0.1873 0.034 Uiso 1 1 d G . . . .
Br1 Br 0.0023(5) 0.9440(16) 0.1709(5) 0.94(3) Uani 1 1 d D . . . .
C140 C 0.2121(9) 0.686(2) 0.3938(8) 0.044(7) Uani 1 1 d . . . . .
H14C H 0.1905 0.7243 0.4123 0.053 Uiso 1 1 calc R . . . .
H14D H 0.2367 0.6507 0.4153 0.053 Uiso 1 1 calc R . . . .
C136 C 0.4099(8) 0.9612(16) 0.3967(7) 0.027(5) Uani 1 1 d . . . . .
H13E H 0.4236 0.9352 0.3696 0.040 Uiso 1 1 calc GR . . . .
H13F H 0.4407 0.9740 0.4198 0.040 Uiso 1 1 calc GR . . . .
H13G H 0.3903 1.0149 0.3879 0.040 Uiso 1 1 calc GR . . . .
C59 C -0.0041(11) 1.238(2) 0.0851(8) 0.045(8) Uani 1 1 d . . . . .
H59A H 0.0154 1.1819 0.0868 0.054 Uiso 1 1 calc R . . . .
H59B H -0.0400 1.2290 0.0970 0.054 Uiso 1 1 calc R . . . .
C50 C 0.3675(8) 1.404(2) 0.1825(10) 0.061(8) Uani 1 1 d . U . . .
H50A H 0.3586 1.4210 0.1499 0.073 Uiso 1 1 calc R . . . .
H50B H 0.3695 1.3398 0.1832 0.073 Uiso 1 1 calc R . . . .
C44 C 0.0636(7) 1.3927(19) 0.2540(9) 0.055(7) Uani 1 1 d . U . . .
H44A H 0.0432 1.3945 0.2234 0.083 Uiso 1 1 calc GR . . . .
H44B H 0.0433 1.4245 0.2758 0.083 Uiso 1 1 calc GR . . . .
H44C H 0.0683 1.3325 0.2641 0.083 Uiso 1 1 calc GR . . . .
C9 C 0.2933(10) 1.5931(17) 0.7213(8) 0.044(7) Uani 1 1 d . U . . .
H9A H 0.2551 1.5724 0.7220 0.053 Uiso 1 1 calc R . . . .
H9B H 0.3173 1.5527 0.7404 0.053 Uiso 1 1 calc R . . . .
C63 C 0.0787(9) 1.5291(16) -0.0117(8) 0.032(6) Uani 1 1 d . . . . .
H63A H 0.0396 1.5457 -0.0177 0.038 Uiso 1 1 calc R . . . .
H63B H 0.0948 1.5632 0.0150 0.038 Uiso 1 1 calc R . . . .
C114 C 0.1113(8) 1.2076(19) 0.4001(8) 0.031(6) Uani 1 1 d . . . . .
H11D H 0.0785 1.2154 0.3777 0.037 Uiso 1 1 calc R . . . .
H11E H 0.1217 1.1457 0.4002 0.037 Uiso 1 1 calc R . . . .
O54 O 0.4313(2) 0.9304(4) 0.2441(2) 0.0042(12) Uani 1 1 d . . . . .
H54C H 0.4600 0.9227 0.2641 0.006 Uiso 1 1 d G . . . .
H54D H 0.4137 0.9755 0.2517 0.006 Uiso 1 1 d G . . . .
Mo4 Mo 0.19709(7) 1.17651(14) 0.07197(7) 0.0154(4) Uani 1 1 d . . . . .
O9 O 0.2673(5) 1.1814(11) 0.1165(5) 0.019(3) Uani 1 1 d . . . . .
O23 O 0.1429(6) 0.7752(12) -0.0108(5) 0.026(4) Uani 1 1 d . . . . .
N7 N -0.2508(7) 1.2475(14) 0.1346(6) 0.022(4) Uani 1 1 d . U . . .
O56 O 0.1752(5) 1.0109(11) 0.1850(5) 0.021(4) Uani 1 1 d . . . . .
H56D H 0.1496 0.9720 0.1828 0.032 Uiso 1 1 d G . . . .
H56E H 0.1600 1.0607 0.1867 0.032 Uiso 1 1 d G . . . .
Br2 Br 0.5754(11) 1.093(2) 0.2473(11) 1.29(5) Uani 1 1 d D . . . .
C11 C 0.5181(9) 1.1918(17) 0.5823(8) 0.027(5) Uani 1 1 d . . . . .
H11W H 0.5005 1.1341 0.5821 0.032 Uiso 1 1 calc R . . . .
H11X H 0.5563 1.1835 0.5750 0.032 Uiso 1 1 calc R . . . .
C69 C -0.0079(7) 1.2568(13) -0.0705(6) 0.012(4) Uani 1 1 d . U . . .
H69A H -0.0096 1.2938 -0.0982 0.015 Uiso 1 1 calc R . . . .
H69B H -0.0417 1.2676 -0.0555 0.015 Uiso 1 1 calc R . . . .
C80 C -0.4103(9) 1.0313(18) 0.0992(9) 0.049(7) Uani 1 1 d . . . . .
H80A H -0.4346 1.0109 0.0727 0.073 Uiso 1 1 calc GR . . . .
H80B H -0.4320 1.0603 0.1210 0.073 Uiso 1 1 calc GR . . . .
H80C H -0.3910 0.9818 0.1143 0.073 Uiso 1 1 calc GR . . . .
C101 C -0.2181(5) 1.5695(10) 0.2658(5) 0.030(3) Uani 1 1 d . U . . .
H10O H -0.2180 1.5054 0.2655 0.036 Uiso 1 1 calc R . . . .
H10P H -0.2303 1.5901 0.2344 0.036 Uiso 1 1 calc R . . . .
C103 C -0.1253(9) 1.559(2) 0.2426(9) 0.059(7) Uani 1 1 d . U . . .
H10Q H -0.1293 1.4951 0.2431 0.071 Uiso 1 1 calc R . . . .
H10R H -0.1388 1.5797 0.2114 0.071 Uiso 1 1 calc R . . . .
C46 C 0.2453(6) 1.4771(8) 0.1148(4) 0.029(3) Uani 1 1 d . . . . .
H46A H 0.2831 1.4991 0.1225 0.035 Uiso 1 1 calc R . . . .
H46B H 0.2204 1.5226 0.1243 0.035 Uiso 1 1 calc R . . . .
C33 C 0.4793(10) 1.2680(18) -0.0907(8) 0.027(6) Uani 1 1 d . U . . .
H33A H 0.4650 1.3279 -0.0915 0.033 Uiso 1 1 calc R . . . .
H33B H 0.5198 1.2720 -0.0877 0.033 Uiso 1 1 calc R . . . .
C34 C 0.4612(9) 1.2268(17) -0.1372(8) 0.026(6) Uani 1 1 d . U . . .
H34A H 0.4210 1.2333 -0.1438 0.031 Uiso 1 1 calc R . . . .
H34B H 0.4695 1.1642 -0.1354 0.031 Uiso 1 1 calc R . . . .
O12 O 0.2588(5) 0.7946(11) 0.0068(5) 0.016(3) Uani 1 1 d . . . . .
Mo8 Mo 0.33751(7) 1.32260(13) 0.59185(6) 0.0146(4) Uani 1 1 d . . . . .
Br3 Br 0.19169(10) 1.8099(2) 0.71298(8) 0.0308(6) Uani 1 1 d . . . . .
O15 O 0.4516(6) 0.9893(11) 0.1185(5) 0.026(4) Uani 1 1 d . . . . .
O55 O 0.4663(6) 1.0827(11) 0.2008(5) 0.030(4) Uani 1 1 d . U . . .
H55C H 0.4705 1.0585 0.1744 0.045 Uiso 1 1 d G . . . .
H55D H 0.4456 1.1277 0.1961 0.045 Uiso 1 1 d G . . . .
N9 N 0.0439(7) 1.2052(14) 0.4617(6) 0.020(4) Uani 1 1 d . . . . .
C22 C 0.4584(10) 1.2621(19) 0.3627(8) 0.035(7) Uani 1 1 d . . . . .
H22A H 0.4689 1.3240 0.3631 0.042 Uiso 1 1 calc R . . . .
H22B H 0.4180 1.2578 0.3568 0.042 Uiso 1 1 calc R . . . .
C70 C -0.0078(9) 1.1614(16) -0.0857(6) 0.027(5) Uani 1 1 d . . . . .
H70A H -0.0031 1.1233 -0.0584 0.032 Uiso 1 1 calc R . . . .
H70B H 0.0231 1.1510 -0.1043 0.032 Uiso 1 1 calc R . . . .
C60 C 0.0300(9) 1.3048(18) 0.1171(6) 0.036(6) Uani 1 1 d . . . . .
H60A H 0.0677 1.3071 0.1088 0.054 Uiso 1 1 calc GR . . . .
H60B H 0.0303 1.2867 0.1492 0.054 Uiso 1 1 calc GR . . . .
H60C H 0.0132 1.3622 0.1131 0.054 Uiso 1 1 calc GR . . . .
C75 C -0.3461(9) 1.4286(19) 0.1747(9) 0.037(7) Uani 1 1 d . . . . .
H75A H -0.3146 1.4627 0.1890 0.045 Uiso 1 1 calc R . . . .
H75B H -0.3636 1.3984 0.1992 0.045 Uiso 1 1 calc R . . . .
C98 C -0.2225(6) 1.4996(8) 0.3641(4) 0.031(3) Uani 1 1 d . . . . .
H98A H -0.2513 1.4549 0.3588 0.037 Uiso 1 1 calc DR . . . .
H98B H -0.1958 1.4923 0.3412 0.037 Uiso 1 1 calc DR . . . .
C104 C -0.0670(12) 1.5829(19) 0.2536(11) 0.078(9) Uani 1 1 d . . . . .
H10S H -0.0457 1.5620 0.2293 0.117 Uiso 1 1 calc GR . . . .
H10T H -0.0528 1.5566 0.2830 0.117 Uiso 1 1 calc GR . . . .
H10U H -0.0638 1.6459 0.2559 0.117 Uiso 1 1 calc GR . . . .
C61 C 0.0396(9) 1.3806(16) -0.0387(8) 0.018(5) Uani 1 1 d . U . . .
H61A H 0.0018 1.3996 -0.0350 0.022 Uiso 1 1 calc R . . . .
H61B H 0.0483 1.4002 -0.0694 0.022 Uiso 1 1 calc R . . . .
C26 C 0.4857(9) 1.2385(18) 0.0448(8) 0.026(6) Uani 1 1 d . . . . .
H26A H 0.4469 1.2418 0.0512 0.031 Uiso 1 1 calc R . . . .
H26B H 0.4970 1.1770 0.0465 0.031 Uiso 1 1 calc R . . . .
C39 C 0.5539(10) 1.0172(18) -0.0464(9) 0.038(7) Uani 1 1 d . . . . .
H39A H 0.5309 0.9910 -0.0725 0.046 Uiso 1 1 calc R . . . .
H39B H 0.5427 0.9918 -0.0177 0.046 Uiso 1 1 calc R . . . .
Mo2 Mo 0.40651(7) 0.97996(13) 0.06825(7) 0.0167(4) Uani 1 1 d . . . . .
O32 O 0.2660(5) 1.3089(11) 0.6149(4) 0.015(3) Uani 1 1 d . . . . .
Br4 Br 0.19134(10) 1.6794(2) 0.21347(9) 0.0317(6) Uani 1 1 d . . . . .
O66 O -0.1750(6) 0.9818(12) 0.3155(5) 0.031(4) Uani 1 1 d . . . . .
H66 H -0.1559 0.9485 0.2994 0.046 Uiso 1 1 d G . . . .
O64 O -0.0040(2) 1.1218(4) 0.3192(2) 0.0023(11) Uani 1 1 d . . . . .
H64 H -0.0245 1.1190 0.2930 0.003 Uiso 1 1 d G . . . .
C78 C -0.3256(9) 1.1347(15) 0.1214(7) 0.026(4) Uani 1 1 d . . . . .
H78A H -0.3450 1.1658 0.1446 0.032 Uiso 1 1 calc R . . . .
H78B H -0.3034 1.0881 0.1374 0.032 Uiso 1 1 calc R . . . .
C16 C 0.6145(8) 1.4952(15) 0.4485(8) 0.028(6) Uani 1 1 d . . . . .
H16A H 0.6232 1.4780 0.4179 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.6382 1.4637 0.4719 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.6204 1.5575 0.4526 0.042 Uiso 1 1 calc GR . . . .
C109 C -0.0075(9) 1.2370(17) 0.4259(8) 0.035(6) Uani 1 1 d . U . . .
H10D H -0.0057 1.2066 0.3963 0.042 Uiso 1 1 calc R . . . .
H10E H -0.0420 1.2191 0.4381 0.042 Uiso 1 1 calc R . . . .
C67 C 0.1562(9) 1.222(2) -0.1189(10) 0.055(8) Uani 1 1 d . . . . .
H67A H 0.1853 1.2197 -0.0928 0.066 Uiso 1 1 calc R . . . .
H67B H 0.1404 1.1628 -0.1220 0.066 Uiso 1 1 calc R . . . .
C43 C 0.1263(10) 1.439(2) 0.2520(12) 0.084(11) Uani 1 1 d . . . . .
H43A H 0.1218 1.4975 0.2382 0.101 Uiso 1 1 calc R . . . .
H43B H 0.1447 1.4455 0.2835 0.101 Uiso 1 1 calc R . . . .
C99 C -0.1936(5) 1.4948(8) 0.4139(4) 0.030(3) Uani 1 1 d . . . . .
H99A H -0.1751 1.4381 0.4188 0.036 Uiso 1 1 calc R . . . .
H99B H -0.1653 1.5406 0.4184 0.036 Uiso 1 1 calc R . . . .
C72 C -0.0648(7) 1.0521(12) -0.1410(6) 0.041(4) Uani 1 1 d . U . . .
H72A H -0.0317 1.0476 -0.1570 0.062 Uiso 1 1 calc GR . . . .
H72B H -0.0974 1.0480 -0.1633 0.062 Uiso 1 1 calc GR . . . .
H72C H -0.0651 1.0050 -0.1186 0.062 Uiso 1 1 calc GR . . . .
C31 C 0.3058(7) 1.2990(19) -0.0532(8) 0.031(6) Uani 1 1 d . . . . .
H31A H 0.2968 1.2719 -0.0242 0.038 Uiso 1 1 calc R . . . .
H31B H 0.2935 1.2592 -0.0786 0.038 Uiso 1 1 calc R . . . .
C48 C 0.2330(6) 1.5513(9) 0.0334(5) 0.040(3) Uani 1 1 d . . . . .
H48A H 0.2299 1.5386 0.0004 0.060 Uiso 1 1 calc GR . . . .
H48B H 0.2664 1.5850 0.0419 0.060 Uiso 1 1 calc GR . . . .
H48C H 0.2010 1.5847 0.0405 0.060 Uiso 1 1 calc GR . . . .
O2 O 0.3262(5) 1.0168(10) 0.1125(5) 0.014(3) Uani 1 1 d . U . . .
Mo7 Mo 0.19751(7) 1.31255(14) 0.57197(6) 0.0153(4) Uani 1 1 d . . . . .
Br5 Br 0.26974(11) 1.44466(19) 0.43099(8) 0.0317(6) Uani 1 1 d . . . . .
O57 O 0.1165(6) 0.8515(10) 0.1625(5) 0.020(4) Uani 1 1 d . . . . .
H57C H 0.1491 0.8325 0.1718 0.030 Uiso 1 1 d G . . . .
H57D H 0.1150 0.8643 0.1334 0.030 Uiso 1 1 d G . . . .
C105 C 0.0404(9) 1.2456(18) 0.5109(8) 0.032(6) Uani 1 1 d . . . . .
H10F H 0.0724 1.2247 0.5315 0.039 Uiso 1 1 calc R . . . .
H10G H 0.0440 1.3091 0.5084 0.039 Uiso 1 1 calc R . . . .
C108 C 0.0278(9) 1.1854(18) 0.6188(8) 0.044(7) Uani 1 1 d . . . . .
H10H H 0.0092 1.1291 0.6167 0.066 Uiso 1 1 calc GR . . . .
H10I H 0.0309 1.2055 0.6508 0.066 Uiso 1 1 calc GR . . . .
H10J H 0.0644 1.1796 0.6087 0.066 Uiso 1 1 calc GR . . . .
C111 C -0.0621(9) 1.3480(16) 0.3811(9) 0.043(7) Uani 1 1 d . . . . .
H11F H -0.0570 1.3176 0.3521 0.052 Uiso 1 1 calc R . . . .
H11G H -0.0949 1.3236 0.3934 0.052 Uiso 1 1 calc R . . . .
C83 C -0.1435(5) 1.0685(10) 0.1825(4) 0.030(3) Uani 1 1 d . . . . .
H83A H -0.1082 1.0477 0.1729 0.036 Uiso 1 1 calc R . . . .
H83B H -0.1354 1.0955 0.2131 0.036 Uiso 1 1 calc R . . . .
C37 C 0.4797(8) 1.1317(16) -0.0458(7) 0.021(5) Uani 1 1 d . U . . .
H37A H 0.4602 1.1034 -0.0731 0.025 Uiso 1 1 calc R . . . .
H37B H 0.4674 1.1035 -0.0183 0.025 Uiso 1 1 calc R . . . .
C129 C 0.2136(8) 0.8033(16) 0.3312(7) 0.026(5) Uani 1 1 d . U . . .
H12O H 0.1889 0.7670 0.3102 0.031 Uiso 1 1 calc R . . . .
H12P H 0.2385 0.8339 0.3120 0.031 Uiso 1 1 calc R . . . .
C131 C 0.1628(14) 0.955(3) 0.3195(11) 0.136(3) Uani 1 1 d D U . . .
H13H H 0.1472 1.0031 0.3366 0.163 Uiso 1 1 calc R . . . .
H13I H 0.1950 0.9766 0.3051 0.163 Uiso 1 1 calc R . . . .
C96 C -0.4654(5) 1.5321(10) 0.3173(4) 0.035(3) Uani 1 1 d . . . . .
H96A H -0.4963 1.5003 0.3014 0.053 Uiso 1 1 calc GR . . . .
H96B H -0.4731 1.5943 0.3158 0.053 Uiso 1 1 calc GR . . . .
H96C H -0.4599 1.5137 0.3495 0.053 Uiso 1 1 calc GR . . . .
O61 O 0.0149(7) 1.1626(12) 0.2278(6) 0.049(5) Uani 1 1 d D . . . .
Br6 Br 0.27006(11) 1.0442(2) -0.06888(9) 0.0332(7) Uani 1 1 d . . . . .
Mo11 Mo 0.18795(7) 1.68260(15) 0.53632(7) 0.0163(4) Uani 1 1 d . . . . .
O28 O 0.2015(5) 1.4565(11) 0.5945(5) 0.017(3) Uani 1 1 d . U . . .
H28 H 0.2013 1.4694 0.6280 0.020 Uiso 1 1 calc R . . . .
O65 O -0.1286(6) 0.8212(13) 0.2942(5) 0.039(5) Uani 1 1 d . . . . .
H65C H -0.0955 0.8307 0.2867 0.058 Uiso 1 1 d G . . . .
H65D H -0.1277 0.8192 0.3242 0.058 Uiso 1 1 d G . . . .
O11 O -0.3162(5) 1.3290(10) 0.3324(4) 0.034(3) Uani 1 1 d D U . . .
H11Z H -0.3135 1.3850 0.3291 0.051 Uiso 1 1 d DG . . . .
HA H -0.2973 1.3134 0.3580 0.051 Uiso 1 1 d DG . . . .
C119 C 0.0808(9) 0.9646(17) 0.4920(7) 0.031(6) Uani 1 1 d . . . . .
H11H H 0.0432 0.9414 0.4916 0.037 Uiso 1 1 calc R . . . .
H11I H 0.1029 0.9404 0.5193 0.037 Uiso 1 1 calc R . . . .
C110 C -0.0101(8) 1.3329(15) 0.4168(8) 0.032(6) Uani 1 1 d . . . . .
H11J H 0.0236 1.3527 0.4039 0.039 Uiso 1 1 calc R . . . .
H11K H -0.0137 1.3651 0.4456 0.039 Uiso 1 1 calc R . . . .
C107 C -0.0062(9) 1.2520(16) 0.5876(7) 0.030(5) Uani 1 1 d . U . . .
H10K H 0.0120 1.3092 0.5910 0.036 Uiso 1 1 calc R . . . .
H10L H -0.0430 1.2577 0.5982 0.036 Uiso 1 1 calc R . . . .
C97 C -0.2497(7) 1.5998(11) 0.3615(6) 0.041(4) Uani 1 1 d . U . . .
H97A H -0.2237 1.6442 0.3749 0.049 Uiso 1 1 calc R . . . .
H97B H -0.2844 1.6031 0.3760 0.049 Uiso 1 1 calc R . . . .
C94 C -0.3647(11) 1.5755(17) 0.3145(8) 0.053(8) Uani 1 1 d . . . . .
H94A H -0.3751 1.6368 0.3091 0.063 Uiso 1 1 calc R . . . .
H94B H -0.3563 1.5660 0.3480 0.063 Uiso 1 1 calc R . . . .
C121 C 0.4911(9) 1.2743(16) -0.0054(8) 0.019(5) Uani 1 1 d . U . . .
H12K H 0.4768 1.3343 -0.0071 0.023 Uiso 1 1 calc R . . . .
H12L H 0.5306 1.2774 -0.0096 0.023 Uiso 1 1 calc R . . . .
C45 C 0.2387(6) 1.3952(9) 0.1487(5) 0.025(3) Uani 1 1 d . U . . .
H45A H 0.1988 1.3885 0.1504 0.030 Uiso 1 1 calc DR . . . .
H45B H 0.2504 1.3437 0.1321 0.030 Uiso 1 1 calc R . . . .
C51 C 0.4278(10) 1.4408(15) 0.1995(8) 0.081(7) Uani 1 1 d D U . . .
H51 H 0.4555 1.4063 0.2156 0.097 Uiso 1 1 calc R . . . .
O3 O 0.2012(5) 1.0337(10) 0.0971(5) 0.012(3) Uani 1 1 d . U . . .
H3 H 0.2008 1.0212 0.1307 0.015 Uiso 1 1 calc R . . . .
Mo10 Mo 0.33009(7) 1.69130(13) 0.54011(6) 0.0145(4) Uani 1 1 d . . . . .
C57 C 0.0401(7) 1.2488(15) 0.0115(6) 0.015(4) Uani 1 1 d . U . . .
H57A H 0.0709 1.2747 0.0314 0.018 Uiso 1 1 calc R . . . .
H57B H 0.0462 1.1855 0.0109 0.018 Uiso 1 1 calc R . . . .
C54 C 0.2936(11) 1.2634(17) 0.2541(8) 0.035(6) Uani 1 1 d . . . . .
H54A H 0.2707 1.2905 0.2761 0.042 Uiso 1 1 calc R . . . .
H54B H 0.3312 1.2872 0.2602 0.042 Uiso 1 1 calc R . . . .
C90 C -0.2965(9) 1.7281(17) 0.2423(7) 0.025(5) Uani 1 1 d . U . . .
H90A H -0.2752 1.7050 0.2181 0.030 Uiso 1 1 calc R . . . .
H90B H -0.3348 1.7074 0.2364 0.030 Uiso 1 1 calc R . . . .
C120 C 0.1070(11) 0.933(2) 0.4458(9) 0.045(7) Uani 1 1 d . . . . .
H12A H 0.0824 0.9490 0.4186 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.1114 0.8696 0.4466 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.1428 0.9601 0.4444 0.068 Uiso 1 1 calc GR . . . .
C82 C -0.1662(6) 1.1421(10) 0.1475(5) 0.028(3) Uani 1 1 d . U . . .
C68 C 0.1824(7) 1.2365(13) -0.1582(6) 0.049(4) Uani 1 1 d . U . . .
H68A H 0.2020 1.1841 -0.1659 0.073 Uiso 1 1 calc GR . . . .
H68B H 0.2086 1.2841 -0.1525 0.073 Uiso 1 1 calc GR . . . .
H68C H 0.1551 1.2517 -0.1838 0.073 Uiso 1 1 calc GR . . . .
C130 C 0.1781(8) 0.8721(13) 0.3524(7) 0.057(5) Uani 1 1 d . U . . .
H13J H 0.1979 0.8925 0.3816 0.069 Uiso 1 1 calc R . . . .
H13K H 0.1437 0.8445 0.3598 0.069 Uiso 1 1 calc R . . . .
C115 C 0.1603(10) 1.264(2) 0.3847(9) 0.046(7) Uani 1 1 d . U . . .
H11L H 0.1936 1.2567 0.4066 0.055 Uiso 1 1 calc R . . . .
H11M H 0.1502 1.3262 0.3836 0.055 Uiso 1 1 calc R . . . .
O48 O 0.0786(6) 1.5146(11) 0.4948(5) 0.021(4) Uani 1 1 d . U . . .
C64 C 0.1068(9) 1.5521(18) -0.0521(8) 0.030(6) Uani 1 1 d . . . . .
H64A H 0.0854 1.5308 -0.0800 0.046 Uiso 1 1 calc GR . . . .
H64B H 0.1433 1.5257 -0.0493 0.046 Uiso 1 1 calc GR . . . .
H64C H 0.1103 1.6152 -0.0539 0.046 Uiso 1 1 calc GR . . . .
Mo5 Mo 0.12167(7) 0.99907(14) 0.04501(6) 0.0157(4) Uani 1 1 d . . . . .
O26 O 0.3260(5) 1.4726(10) 0.6105(5) 0.013(3) Uani 1 1 d . U . . .
O58 O 0.1276(6) 1.1657(11) 0.2044(5) 0.034(4) Uani 1 1 d . . . . .
C113 C 0.0979(7) 1.2330(16) 0.4468(7) 0.018(5) Uani 1 1 d . . . . .
H11N H 0.0997 1.2969 0.4488 0.022 Uiso 1 1 calc R . . . .
H11O H 0.1272 1.2100 0.4694 0.022 Uiso 1 1 calc R . . . .
C55 C 0.2955(12) 1.164(2) 0.2623(8) 0.048(7) Uani 1 1 d . . . . .
H55A H 0.2574 1.1419 0.2578 0.057 Uiso 1 1 calc R . . . .
H55B H 0.3155 1.1374 0.2381 0.057 Uiso 1 1 calc R . . . .
C88 C -0.0909(7) 1.4683(16) 0.1295(7) 0.035(6) Uani 1 1 d . U . . .
H88A H -0.0654 1.4899 0.1085 0.053 Uiso 1 1 calc GR . . . .
H88B H -0.0704 1.4393 0.1556 0.053 Uiso 1 1 calc GR . . . .
H88C H -0.1116 1.5168 0.1406 0.053 Uiso 1 1 calc GR . . . .
C100 C -0.2342(8) 1.506(2) 0.4479(9) 0.058(9) Uani 1 1 d . . . . .
H10V H -0.2522 1.5625 0.4432 0.087 Uiso 1 1 calc GR . . . .
H10W H -0.2154 1.5032 0.4791 0.087 Uiso 1 1 calc GR . . . .
H10X H -0.2618 1.4602 0.4438 0.087 Uiso 1 1 calc GR . . . .
C38 C 0.5437(8) 1.1140(16) -0.0461(8) 0.019(5) Uani 1 1 d . U . . .
H38A H 0.5569 1.1407 -0.0737 0.022 Uiso 1 1 calc R . . . .
H38B H 0.5641 1.1403 -0.0186 0.022 Uiso 1 1 calc R . . . .
C28 C 0.5176(9) 1.2568(16) 0.1303(8) 0.032(6) Uani 1 1 d . . . . .
H28A H 0.5269 1.1952 0.1321 0.048 Uiso 1 1 calc GR . . . .
H28B H 0.4804 1.2653 0.1389 0.048 Uiso 1 1 calc GR . . . .
H28C H 0.5437 1.2894 0.1514 0.048 Uiso 1 1 calc GR . . . .
C32 C 0.2731(9) 1.3854(18) -0.0603(9) 0.029(7) Uani 1 1 d . U . . .
H32A H 0.2819 1.4132 -0.0887 0.044 Uiso 1 1 calc GR . . . .
H32B H 0.2832 1.4241 -0.0342 0.044 Uiso 1 1 calc GR . . . .
H32C H 0.2337 1.3732 -0.0624 0.044 Uiso 1 1 calc GR . . . .
N11 N 0.0680(3) 1.8010(5) 0.7633(3) 0.0096(16) Uani 1 1 d D . . . .
H11Y H 0.0650 1.8566 0.7643 0.014 Uiso 1 1 d DG . . . .
HB H 0.0986 1.7875 0.7524 0.014 Uiso 1 1 d DG . . . .
C35 C 0.4891(9) 1.2666(19) -0.1771(8) 0.042(6) Uani 1 1 d . U . . .
H35A H 0.4763 1.3271 -0.1810 0.050 Uiso 1 1 calc R . . . .
H35B H 0.5290 1.2689 -0.1675 0.050 Uiso 1 1 calc R . . . .
Mo6 Mo 0.18797(7) 0.80667(15) 0.03626(7) 0.0172(4) Uani 1 1 d . . . . .
O38 O 0.2040(6) 1.2208(11) 0.5379(5) 0.018(4) Uani 1 1 d . . . . .
O53 O 0.5365(6) 0.9021(12) 0.2997(6) 0.046(5) Uani 1 1 d D . . . .
C89 C -0.2696(10) 1.6979(18) 0.2928(8) 0.029(6) Uani 1 1 d . . . . .
H89A H -0.2339 1.7277 0.2989 0.035 Uiso 1 1 calc R . . . .
H89B H -0.2935 1.7198 0.3155 0.035 Uiso 1 1 calc R . . . .
C125 C 0.3240(9) 0.6264(18) 0.3607(8) 0.030(6) Uani 1 1 d . U . . .
H12Q H 0.3068 0.5945 0.3847 0.036 Uiso 1 1 calc R . . . .
H12R H 0.3545 0.6612 0.3761 0.036 Uiso 1 1 calc R . . . .
C76 C -0.3898(8) 1.4903(14) 0.1448(7) 0.038(5) Uani 1 1 d . U . . .
H76A H -0.3733 1.5127 0.1181 0.057 Uiso 1 1 calc GR . . . .
H76B H -0.3999 1.5387 0.1639 0.057 Uiso 1 1 calc GR . . . .
H76C H -0.4227 1.4568 0.1344 0.057 Uiso 1 1 calc GR . . . .
C49 C 0.3176(10) 1.433(2) 0.2101(10) 0.047(8) Uani 1 1 d . U . . .
H49A H 0.3283 1.4232 0.2433 0.057 Uiso 1 1 calc R . . . .
H49B H 0.3115 1.4954 0.2054 0.057 Uiso 1 1 calc R . . . .
C56 C 0.3216(11) 1.131(2) 0.3088(8) 0.053(8) Uani 1 1 d . U . . .
H56A H 0.3181 1.0675 0.3100 0.079 Uiso 1 1 calc GR . . . .
H56B H 0.3030 1.1566 0.3335 0.079 Uiso 1 1 calc GR . . . .
H56C H 0.3605 1.1465 0.3128 0.079 Uiso 1 1 calc GR . . . .
C84 C -0.1785(6) 0.9927(10) 0.1876(5) 0.040(3) Uani 1 1 d . . . . .
H84A H -0.1832 0.9606 0.1586 0.060 Uiso 1 1 calc GR . . . .
H84B H -0.2144 1.0118 0.1957 0.060 Uiso 1 1 calc GR . . . .
H84C H -0.1612 0.9553 0.2120 0.060 Uiso 1 1 calc GR . . . .
C40 C 0.6152(9) 0.9942(17) -0.0503(7) 0.028(6) Uani 1 1 d . . . . .
H40A H 0.6294 1.0312 -0.0735 0.042 Uiso 1 1 calc GR . . . .
H40B H 0.6180 0.9334 -0.0593 0.042 Uiso 1 1 calc GR . . . .
H40C H 0.6366 1.0035 -0.0205 0.042 Uiso 1 1 calc GR . . . .
C71 C -0.0648(10) 1.140(2) -0.1157(9) 0.047(7) Uani 1 1 d . . . . .
H71A H -0.0945 1.1399 -0.0952 0.056 Uiso 1 1 calc R . . . .
H71B H -0.0730 1.1866 -0.1386 0.056 Uiso 1 1 calc R . . . .
O60 O -0.0137(6) 0.8209(14) 0.2736(6) 0.049(5) Uani 1 1 d . . . . .
H60 H 0.0148 0.7872 0.2751 0.074 Uiso 1 1 d G . . . .
C36 C 0.4814(8) 1.2237(14) -0.2242(6) 0.048(5) Uani 1 1 d . U . . .
H36A H 0.5023 1.2555 -0.2455 0.072 Uiso 1 1 calc GR . . . .
H36B H 0.4424 1.2241 -0.2357 0.072 Uiso 1 1 calc GR . . . .
H36C H 0.4945 1.1639 -0.2216 0.072 Uiso 1 1 calc GR . . . .
Mo3 Mo 0.33763(7) 1.16665(13) 0.09197(7) 0.0157(4) Uani 1 1 d . . . . .
O39 O 0.1517(5) 1.2856(12) 0.6129(5) 0.026(4) Uani 1 1 d . . . . .
O0AA O 0.1411(5) 0.8803(11) 0.0697(5) 0.020(3) Uani 1 1 d . . . . .
Mo12 Mo 0.12175(7) 1.49076(14) 0.54506(6) 0.0164(5) Uani 1 1 d . . . . .
N5 N 0.2649(8) 1.3868(15) 0.1970(8) 0.041(6) Uani 1 1 d . . . . .
O8 O 0.3834(6) 1.0962(11) 0.0533(5) 0.018(4) Uani 1 1 d . U . . .
Mo9 Mo 0.40671(7) 1.50925(13) 0.56812(7) 0.0164(4) Uani 1 1 d . . . . .
C102 C -0.1611(6) 1.6031(11) 0.2810(6) 0.030(3) Uani 1 1 d . . . . .
H10Y H -0.1481 1.5835 0.3125 0.036 Uiso 1 1 calc DR . . . .
HC H -0.1597 1.6670 0.2798 0.036 Uiso 1 1 calc R . . . .
O17 O 0.3796(5) 1.1765(12) 0.1428(5) 0.025(4) Uani 1 1 d . U . . .
Cr2 Cr 0.26359(12) 1.5026(3) 0.56301(11) 0.0106(7) Uani 1 1 d . . . . .
C93 C -0.3177(9) 1.552(2) 0.2897(9) 0.044(7) Uani 1 1 d . U . . .
H93A H -0.3289 1.5593 0.2564 0.052 Uiso 1 1 calc R . . . .
H93B H -0.3100 1.4898 0.2951 0.052 Uiso 1 1 calc R . . . .
Cr1 Cr 0.26375(13) 0.9865(3) 0.06338(12) 0.0122(8) Uani 1 1 d . . . . .
O7 O 0.3844(5) 0.8603(10) 0.0835(4) 0.013(3) Uani 1 1 d . U . . .
N6 N 0.0411(7) 1.2846(13) -0.0378(6) 0.020(4) Uani 1 1 d . U . . .
C15 C 0.5534(8) 1.4734(14) 0.4536(8) 0.020(5) Uani 1 1 d . . . . .
H15A H 0.5434 1.4987 0.4827 0.024 Uiso 1 1 calc R . . . .
H15B H 0.5300 1.5011 0.4281 0.024 Uiso 1 1 calc R . . . .
O31 O 0.2010(5) 1.5397(10) 0.5150(5) 0.014(3) Uani 1 1 d . . . . .
H31 H 0.2049 1.5274 0.4819 0.017 Uiso 1 1 calc R . . . .
N4 N 0.4626(7) 1.2243(12) -0.0458(6) 0.018(4) Uani 1 1 d . U . . .
O19 O 0.1539(5) 1.2066(10) 0.1133(5) 0.020(3) Uani 1 1 d . . . . .
C42 C 0.1583(9) 1.3888(18) 0.2261(8) 0.066(7) Uani 1 1 d . U . . .
H42A H 0.1383 1.3805 0.1953 0.079 Uiso 1 1 calc DR . . . .
H42B H 0.1629 1.3312 0.2407 0.079 Uiso 1 1 calc R . . . .
O16 O 0.4491(6) 0.9612(12) 0.0258(6) 0.031(4) Uani 1 1 d . . . . .
C2 C 0.3167(7) 0.9993(14) 0.1578(6) 0.010(2) Uani 1 1 d . U . . .
H2D H 0.2845 1.0333 0.1650 0.012 Uiso 1 1 calc R . . . .
H2E H 0.3487 1.0198 0.1784 0.012 Uiso 1 1 calc R . . . .
O49 O 0.0762(5) 1.4653(12) 0.5866(5) 0.023(4) Uani 1 1 d . U . . .
C92 C -0.3227(12) 1.862(2) 0.1961(9) 0.061(8) Uani 1 1 d . . . . .
H92A H -0.3011 1.8459 0.1711 0.091 Uiso 1 1 calc GR . . . .
H92B H -0.3248 1.9256 0.1978 0.091 Uiso 1 1 calc GR . . . .
H92C H -0.3598 1.8385 0.1901 0.091 Uiso 1 1 calc GR . . . .
O37 O 0.1479(5) 1.3780(10) 0.5269(5) 0.015(3) Uani 1 1 d . U . . .
C58 C -0.0142(8) 1.2664(18) 0.0335(8) 0.033(7) Uani 1 1 d . . . . .
H58A H -0.0448 1.2328 0.0174 0.039 Uiso 1 1 calc R . . . .
H58B H -0.0237 1.3287 0.0313 0.039 Uiso 1 1 calc R . . . .
O42 O 0.4490(6) 1.5265(11) 0.5240(5) 0.023(4) Uani 1 1 d . U . . .
N3 N 0.4611(6) 1.2638(13) 0.4531(6) 0.019(4) Uani 1 1 d . . . . .
C27 C 0.5206(9) 1.2893(15) 0.0806(7) 0.023(5) Uani 1 1 d . U . . .
H27A H 0.5090 1.3507 0.0787 0.028 Uiso 1 1 calc R . . . .
H27B H 0.5592 1.2867 0.0736 0.028 Uiso 1 1 calc R . . . .
O20 O 0.2029(7) 1.2663(12) 0.0398(6) 0.030(4) Uani 1 1 d . . . . .
C118 C 0.0790(9) 1.0615(16) 0.4964(8) 0.025(5) Uani 1 1 d . . . . .
H11P H 0.0702 1.0762 0.5278 0.030 Uiso 1 1 calc R . . . .
H11Q H 0.1159 1.0849 0.4929 0.030 Uiso 1 1 calc R . . . .
O24 O 0.1920(5) 0.7214(12) 0.0759(5) 0.022(4) Uani 1 1 d . . . . .
N8 N -0.2601(8) 1.6053(14) 0.3022(8) 0.035(5) Uani 1 1 d . . . . .
O5 O 0.2024(5) 0.9504(11) 0.0149(5) 0.016(3) Uani 1 1 d . . . . .
H5 H 0.2068 0.9629 -0.0181 0.019 Uiso 1 1 calc R . . . .
C41 C 0.2233(7) 1.4302(12) 0.2193(6) 0.044(4) Uani 1 1 d . U . . .
H41A H 0.2169 1.4861 0.2030 0.053 Uiso 1 1 calc R . . . .
H41B H 0.2402 1.4444 0.2506 0.053 Uiso 1 1 calc R . . . .
O27 O 0.2639(5) 1.6207(10) 0.5884(4) 0.012(3) Uani 1 1 d . U . . .
C106 C -0.0128(8) 1.2258(17) 0.5346(7) 0.028(6) Uani 1 1 d . U . . .
H10M H -0.0212 1.1632 0.5317 0.034 Uiso 1 1 calc R . . . .
H10N H -0.0440 1.2580 0.5185 0.034 Uiso 1 1 calc R . . . .
O36 O 0.1391(5) 1.6068(11) 0.5690(5) 0.018(2) Uani 1 1 d . U . . .
C18 C 0.3686(7) 1.1748(16) 0.4476(7) 0.017(5) Uani 1 1 d . . . . .
H18A H 0.3822 1.1368 0.4735 0.021 Uiso 1 1 calc R . . . .
H18B H 0.3768 1.1471 0.4185 0.021 Uiso 1 1 calc R . . . .
O34 O 0.3862(5) 1.6270(11) 0.5830(5) 0.020(4) Uani 1 1 d . U . . .
C12 C 0.5192(9) 1.2312(18) 0.6315(8) 0.037(7) Uani 1 1 d . . . . .
H12D H 0.5426 1.2827 0.6338 0.055 Uiso 1 1 calc GR . . . .
H12E H 0.5337 1.1884 0.6543 0.055 Uiso 1 1 calc GR . . . .
H12F H 0.4819 1.2473 0.6373 0.055 Uiso 1 1 calc GR . . . .
O33 O 0.3836(6) 1.3938(10) 0.5548(5) 0.018(4) Uani 1 1 d . . . . .
C1 C 0.2624(6) 0.8588(11) 0.1392(5) 0.010(2) Uani 1 1 d . U . . .
H1D H 0.2271 0.8829 0.1469 0.012 Uiso 1 1 calc R . . . .
H1E H 0.2623 0.7963 0.1467 0.012 Uiso 1 1 calc R . . . .
O21 O 0.0785(5) 1.0290(11) 0.0860(5) 0.022(4) Uani 1 1 d D . . . .
C122 C 0.4856(9) 1.2513(16) 0.5426(8) 0.022(5) Uani 1 1 d . U . . .
H12G H 0.4465 1.2556 0.5481 0.026 Uiso 1 1 calc R . . . .
H12H H 0.5013 1.3104 0.5440 0.026 Uiso 1 1 calc R . . . .
O14 O 0.3701(5) 0.7737(11) -0.0036(5) 0.022(4) Uani 1 1 d . . . . .
C53 C 0.2715(10) 1.2861(16) 0.2071(8) 0.028(6) Uani 1 1 d . . . . .
H53A H 0.2351 1.2584 0.2006 0.034 Uiso 1 1 calc R . . . .
H53B H 0.2958 1.2612 0.1855 0.034 Uiso 1 1 calc R . . . .
O44 O 0.3698(5) 1.7155(11) 0.4949(5) 0.020(4) Uani 1 1 d . U . . .
C91 C -0.2945(9) 1.8257(16) 0.2432(7) 0.027(5) Uani 1 1 d . . . . .
H91A H -0.2559 1.8454 0.2480 0.033 Uiso 1 1 calc R . . . .
H91B H -0.3139 1.8476 0.2689 0.033 Uiso 1 1 calc R . . . .
O30 O 0.2674(5) 1.3835(11) 0.5383(5) 0.018(4) Uani 1 1 d . U . . .
H30 H 0.2700 1.3756 0.5047 0.021 Uiso 1 1 calc R . . . .
C123 C 0.4900(8) 1.2130(15) 0.4961(8) 0.015(5) Uani 1 1 d . U . . .
H12I H 0.4745 1.1539 0.4958 0.018 Uiso 1 1 calc R . . . .
H12J H 0.5294 1.2074 0.4920 0.018 Uiso 1 1 calc R . . . .
O29 O 0.3236(5) 1.5457(11) 0.5254(5) 0.016(3) Uani 1 1 d . U . . .
H29 H 0.3199 1.5286 0.4922 0.019 Uiso 1 1 calc R . . . .
C135 C 0.3699(9) 0.8967(17) 0.4174(7) 0.028(6) Uani 1 1 d . . . . .
H13L H 0.3910 0.8484 0.4328 0.034 Uiso 1 1 calc R . . . .
H13M H 0.3502 0.9267 0.4407 0.034 Uiso 1 1 calc R . . . .
O41 O 0.3804(5) 1.3112(11) 0.6462(5) 0.018(3) Uani 1 1 d . . . . .
C65 C 0.0978(9) 1.2487(18) -0.0542(8) 0.028(6) Uani 1 1 d . U . . .
H65A H 0.1284 1.2666 -0.0314 0.033 Uiso 1 1 calc R . . . .
H65B H 0.0967 1.1847 -0.0544 0.033 Uiso 1 1 calc R . . . .
O4 O 0.2689(5) 1.1088(10) 0.0394(4) 0.011(3) Uani 1 1 d . . . . .
H4 H 0.2718 1.1172 0.0058 0.014 Uiso 1 1 calc R . . . .
C13 C 0.4801(7) 1.3619(15) 0.4565(7) 0.016(5) Uani 1 1 d . U . . .
H13A H 0.4593 1.3949 0.4314 0.019 Uiso 1 1 calc R . . . .
H13B H 0.4706 1.3860 0.4860 0.019 Uiso 1 1 calc R . . . .
O40 O 0.3439(6) 1.2268(10) 0.5626(6) 0.024(4) Uani 1 1 d . . . . .
C73 C -0.2823(5) 1.3021(10) 0.1688(5) 0.012(3) Uani 1 1 d . U . . .
H73A H -0.2560 1.3382 0.1884 0.015 Uiso 1 1 calc R . . . .
H73B H -0.3009 1.2629 0.1890 0.015 Uiso 1 1 calc R . . . .
O10 O 0.1485(5) 1.1106(12) 0.0275(5) 0.021(4) Uani 1 1 d . . . . .
C124 C 0.2841(7) 0.6837(12) 0.3373(6) 0.028(4) Uani 1 1 d . U . . .
H12S H 0.2590 0.6473 0.3168 0.034 Uiso 1 1 calc R . . . .
H12T H 0.3042 0.7210 0.3172 0.034 Uiso 1 1 calc R . . . .
O18 O 0.3438(5) 1.2627(11) 0.0633(5) 0.018(4) Uani 1 1 d . . . . .
C4 C 0.2894(6) 0.9022(10) 0.2229(5) 0.005(3) Uani 1 1 d . U . . .
H4A H 0.3133 0.9439 0.2412 0.006 Uiso 1 1 calc R . . . .
H4B H 0.2509 0.9215 0.2230 0.006 Uiso 1 1 calc R . . . .
C126 C 0.3480(10) 0.560(2) 0.3277(9) 0.043(7) Uani 1 1 d . U . . .
H12U H 0.3169 0.5251 0.3131 0.052 Uiso 1 1 calc R . . . .
H12V H 0.3630 0.5928 0.3029 0.052 Uiso 1 1 calc R . . . .
O45 O 0.3308(6) 1.7823(10) 0.5753(5) 0.022(4) Uani 1 1 d . . . . .
C6 C 0.2548(6) 1.6278(13) 0.6358(6) 0.023(4) Uani 1 1 d . U . . .
H6A H 0.2201 1.5978 0.6406 0.027 Uiso 1 1 calc R . . . .
H6B H 0.2502 1.6897 0.6434 0.027 Uiso 1 1 calc DR . . . .
O47 O 0.1903(7) 1.7683(11) 0.5729(6) 0.032(4) Uani 1 1 d . . . . .
C30 C 0.3675(8) 1.3087(18) -0.0510(8) 0.024(5) Uani 1 1 d . U . . .
H30A H 0.3766 1.3369 -0.0797 0.029 Uiso 1 1 calc R . . . .
H30B H 0.3801 1.3472 -0.0251 0.029 Uiso 1 1 calc R . . . .
O1 O 0.2639(5) 0.8674(11) 0.0879(5) 0.016(3) Uani 1 1 d . . . . .
C17 C 0.5409(9) 1.3759(15) 0.4535(9) 0.022(5) Uani 1 1 d . . . . .
H17A H 0.5516 1.3494 0.4249 0.027 Uiso 1 1 calc R . . . .
H17B H 0.5624 1.3478 0.4800 0.027 Uiso 1 1 calc R . . . .
O6 O 0.3239(5) 0.9451(11) 0.0251(5) 0.012(3) Uani 1 1 d . . . . .
H6 H 0.3202 0.9627 -0.0080 0.015 Uiso 1 1 calc R . . . .
C3 C 0.3062(6) 0.8995(10) 0.1692(5) 0.0049(18) Uani 1 1 d . U . . .
O13 O 0.3303(5) 0.7074(11) 0.0752(5) 0.019(4) Uani 1 1 d . U . . .
C133 C 0.2887(9) 0.7994(18) 0.3993(8) 0.031(6) Uani 1 1 d . . . . .
H13N H 0.2659 0.8335 0.4187 0.037 Uiso 1 1 calc R . . . .
H13O H 0.3104 0.7581 0.4197 0.037 Uiso 1 1 calc R . . . .
O22 O 0.0784(6) 0.9764(12) -0.0048(6) 0.026(4) Uani 1 1 d . . . . .
C7 C 0.3207(8) 1.4935(17) 0.6621(7) 0.026(4) Uani 1 1 d . . . . .
H7A H 0.2920 1.4554 0.6727 0.031 Uiso 1 1 calc R . . . .
H7B H 0.3558 1.4782 0.6802 0.031 Uiso 1 1 calc R . . . .
C79 C -0.3696(9) 1.0932(16) 0.0834(9) 0.034(6) Uani 1 1 d . . . . .
H79A H -0.3901 1.1411 0.0672 0.040 Uiso 1 1 calc R . . . .
H79B H -0.3493 1.0630 0.0606 0.040 Uiso 1 1 calc R . . . .
C87 C -0.1303(8) 1.4046(16) 0.1043(8) 0.037(7) Uani 1 1 d . . . . .
H87A H -0.1086 1.3578 0.0918 0.044 Uiso 1 1 calc R . . . .
H87B H -0.1504 1.4348 0.0779 0.044 Uiso 1 1 calc R . . . .
C1B C 0.3976(7) 1.2677(15) 0.4530(8) 0.019(5) Uani 1 1 d . . . . .
H1BA H 0.3824 1.3054 0.4274 0.023 Uiso 1 1 calc R . . . .
H1BB H 0.3888 1.2944 0.4821 0.023 Uiso 1 1 calc R . . . .
C117 C 0.0395(9) 1.1043(17) 0.4633(9) 0.026(6) Uani 1 1 d . . . . .
H11R H 0.0021 1.0888 0.4705 0.031 Uiso 1 1 calc R . . . .
H11S H 0.0439 1.0813 0.4324 0.031 Uiso 1 1 calc R . . . .
C20 C 0.2723(8) 1.1046(15) 0.4393(7) 0.022(5) Uani 1 1 d . U . . .
H20A H 0.2770 1.0828 0.4085 0.033 Uiso 1 1 calc GR . . . .
H20B H 0.2333 1.1140 0.4420 0.033 Uiso 1 1 calc GR . . . .
H20C H 0.2869 1.0622 0.4623 0.033 Uiso 1 1 calc GR . . . .
C29 C 0.3970(8) 1.2270(16) -0.0454(8) 0.022(5) Uani 1 1 d . U . . .
H29A H 0.3811 1.1878 -0.0701 0.026 Uiso 1 1 calc R . . . .
H29B H 0.3885 1.2015 -0.0159 0.026 Uiso 1 1 calc R . . . .
C142 C 0.1322(9) 0.589(2) 0.3945(7) 0.049(8) Uani 1 1 d . . . . .
H14E H 0.1116 0.6374 0.4063 0.059 Uiso 1 1 calc R . . . .
H14F H 0.1537 0.5607 0.4210 0.059 Uiso 1 1 calc R . . . .
C85 C -0.2120(7) 1.3012(17) 0.1081(7) 0.024(5) Uani 1 1 d . U . . .
H85A H -0.1898 1.2606 0.0916 0.029 Uiso 1 1 calc R . . . .
H85B H -0.2348 1.3351 0.0846 0.029 Uiso 1 1 calc R . . . .
C21 C 0.4792(8) 1.2179(14) 0.4100(7) 0.018(5) Uani 1 1 d . U . . .
H21A H 0.4656 1.1575 0.4095 0.021 Uiso 1 1 calc R . . . .
H21B H 0.5198 1.2156 0.4128 0.021 Uiso 1 1 calc R . . . .
C47 C 0.2355(10) 1.4726(18) 0.0585(8) 0.044(6) Uani 1 1 d . . . . .
H47A H 0.2653 1.4372 0.0479 0.053 Uiso 1 1 calc R . . . .
H47B H 0.2008 1.4411 0.0501 0.053 Uiso 1 1 calc R . . . .
C66 C 0.1104(9) 1.282(2) -0.1040(7) 0.036(7) Uani 1 1 d . . . . .
H66A H 0.0770 1.2774 -0.1261 0.043 Uiso 1 1 calc R . . . .
H66B H 0.1228 1.3425 -0.1026 0.043 Uiso 1 1 calc R . . . .
C81 C -0.2144(8) 1.1869(19) 0.1704(7) 0.037(7) Uani 1 1 d D . . . .
H81 H -0.201(5) 1.225(8) 0.196(3) 0.045 Uiso 1 1 d DR . . . .
C1C C 0.3030(7) 1.1893(17) 0.4472(7) 0.020(5) Uani 1 1 d . U . . .
H1CA H 0.2951 1.2144 0.4769 0.024 Uiso 1 1 calc R . . . .
H1CB H 0.2902 1.2307 0.4225 0.024 Uiso 1 1 calc R . . . .
C86 C -0.1739(9) 1.3618(18) 0.1344(8) 0.030(6) Uani 1 1 d . U . . .
H86A H -0.1540 1.3303 0.1605 0.036 Uiso 1 1 calc R . . . .
H86B H -0.1955 1.4083 0.1472 0.036 Uiso 1 1 calc R . . . .
C23 C 0.4875(11) 1.211(2) 0.3239(8) 0.055(8) Uani 1 1 d . . . . .
H23A H 0.5278 1.2169 0.3295 0.066 Uiso 1 1 calc R . . . .
H23B H 0.4783 1.1484 0.3248 0.066 Uiso 1 1 calc R . . . .
C77 C -0.2877(8) 1.1979(17) 0.0992(6) 0.023(5) Uani 1 1 d . U . . .
H77A H -0.2648 1.1651 0.0792 0.028 Uiso 1 1 calc R . . . .
H77B H -0.3103 1.2394 0.0796 0.028 Uiso 1 1 calc R . . . .
C132 C 0.1197(10) 0.9148(15) 0.2841(10) 0.106(8) Uani 1 1 d D U . . .
H13P H 0.1369 0.8992 0.2565 0.158 Uiso 1 1 calc GR . . . .
H13Q H 0.0902 0.9564 0.2761 0.158 Uiso 1 1 calc GR . . . .
H13R H 0.1046 0.8627 0.2972 0.158 Uiso 1 1 calc GR . . . .
C128 C 0.0904(10) 0.5211(17) 0.3706(9) 0.055(9) Uani 1 1 d . . . . .
H12W H 0.0659 0.5503 0.3469 0.083 Uiso 1 1 calc GR . . . .
H12X H 0.0688 0.4959 0.3936 0.083 Uiso 1 1 calc GR . . . .
H12Y H 0.1106 0.4753 0.3565 0.083 Uiso 1 1 calc GR . . . .
C116 C 0.1724(9) 1.2279(16) 0.3303(7) 0.072(6) Uani 1 1 d . U . . .
H11T H 0.1378 1.2081 0.3137 0.108 Uiso 1 1 calc GR . . . .
H11U H 0.1986 1.1799 0.3333 0.108 Uiso 1 1 calc GR . . . .
H11V H 0.1874 1.2752 0.3132 0.108 Uiso 1 1 calc GR . . . .
C52 C 0.4363(10) 1.5329(15) 0.1883(9) 0.102(8) Uani 1 1 d D U . . .
H52A H 0.4319 1.5405 0.1548 0.153 Uiso 1 1 calc GR . . . .
H52B H 0.4733 1.5506 0.2006 0.153 Uiso 1 1 calc GR . . . .
H52C H 0.4092 1.5687 0.2020 0.153 Uiso 1 1 calc GR . . . .
HD H -0.0849(11) 1.140(7) 0.338(4) 0.22(15) Uiso 1 1 d D . . . .
HE H -0.133(3) 1.186(3) 0.328(2) 0.00(3) Uiso 1 1 d D . . . .
HF H 0.078(3) 1.790(5) 0.7879(8) 0.00(3) Uiso 1 1 d D . . . .
HG H 0.0478(14) 1.790(4) 0.7510(18) 0.00(3) Uiso 1 1 d D . . . .
C10 C 0.2973(10) 1.6755(19) 0.7432(8) 0.018(6) Uani 1 1 d . . . . .
H10A H 0.2973 1.7209 0.7199 0.027 Uiso 1 1 calc GR . . . .
H10B H 0.3313 1.6784 0.7639 0.027 Uiso 1 1 calc GR . . . .
H10C H 0.2659 1.6837 0.7609 0.027 Uiso 1 1 calc 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
O46 Mo11 1.721(15) . ?
C5 H5A 0.9602 . ?
C5 H5B 0.9602 . ?
C5 H5C 0.9602 . ?
C5 C4 1.432(19) . ?
N2 H2A 0.9019 . ?
N2 H2B 0.9006 . ?
N2 H2C 0.9006 . ?
N2 C8 1.40(2) . ?
N1 H1A 0.8964 . ?
N1 H1B 0.8969 . ?
N1 H1C 0.8972 . ?
N1 C3 1.602(17) . ?
N12 H12Z 0.8469 . ?
N12 H 0.8595 . ?
N12 HD 0.806(13) . ?
N12 HE 0.807(13) . ?
C134 H13C 0.9700 . ?
C134 H13D 0.9700 . ?
C134 C135 1.49(3) . ?
C134 C133 1.50(3) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.50(3) . ?
C74 C73 1.60(2) . ?
C127 H12M 1.03(17) . ?
C127 H12N 0.97(3) . ?
C127 C126 1.45(3) . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C112 C111 1.47(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C23 1.55(3) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.531(17) . ?
C95 C94 1.56(3) . ?
C8 C9 1.46(3) . ?
C8 C6 1.69(2) . ?
C8 C7 1.47(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.55(4) . ?
C62 C61 1.63(3) . ?
C141 H14A 0.9700 . ?
C141 H14B 0.9700 . ?
C141 C140 1.60(3) . ?
C141 C142 1.47(3) . ?
O63 H63 0.8506 . ?
Mo1 O12 1.866(13) . ?
Mo1 O7 1.955(13) . ?
Mo1 O14 1.700(14) . ?
Mo1 O1 2.441(14) . ?
Mo1 O6 2.272(16) . ?
Mo1 O13 1.703(16) . ?
O35 Mo11 1.942(12) . ?
O35 Mo10 1.926(12) . ?
O43 Mo9 1.749(14) . ?
N10 C140 1.56(3) . ?
N10 C129 1.47(3) . ?
N10 C124 1.50(2) . ?
N10 C133 1.59(3) . ?
O52 H52 0.8567 . ?
C140 H14C 0.9700 . ?
C140 H14D 0.9700 . ?
C136 H13E 0.9600 . ?
C136 H13F 0.9600 . ?
C136 H13G 0.9600 . ?
C136 C135 1.53(3) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.54(4) . ?
C59 C58 1.54(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.58(3) . ?
C50 C49 1.57(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C43 1.67(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.40(3) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.44(3) . ?
C114 H11D 0.9700 . ?
C114 H11E 0.9700 . ?
C114 C115 1.56(3) . ?
C114 C113 1.46(3) . ?
O54 H54C 0.8566 . ?
O54 H54D 0.8428 . ?
Mo4 O9 2.008(13) . ?
Mo4 O3 2.280(15) . ?
Mo4 O19 1.717(14) . ?
Mo4 O20 1.657(17) . ?
Mo4 O4 2.288(13) . ?
Mo4 O10 1.918(15) . ?
O9 Mo3 1.909(13) . ?
O23 Mo6 1.707(15) . ?
N7 C73 1.54(2) . ?
N7 C85 1.50(3) . ?
N7 C81 1.57(3) . ?
N7 C77 1.48(3) . ?
O56 H56D 0.8486 . ?
O56 H56E 0.8412 . ?
C11 H11W 0.9700 . ?
C11 H11X 0.9700 . ?
C11 C12 1.53(3) . ?
C11 C122 1.59(3) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.51(3) . ?
C69 N6 1.49(2) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C80 C79 1.46(3) . ?
C101 H10O 0.9700 . ?
C101 H10P 0.9700 . ?
C101 C102 1.484(19) . ?
C101 N8 1.62(3) . ?
C103 H10Q 0.9700 . ?
C103 H10R 0.9700 . ?
C103 C104 1.45(3) . ?
C103 C102 1.61(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.593(18) . ?
C46 C47 1.61(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.49(3) . ?
C33 N4 1.54(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.51(3) . ?
O12 Mo6 1.985(12) . ?
Mo8 O32 1.913(11) . ?
Mo8 O26 2.357(15) . ?
Mo8 O33 1.939(15) . ?
Mo8 O30 2.345(14) . ?
Mo8 O41 1.785(12) . ?
Mo8 O40 1.691(15) . ?
O15 Mo2 1.717(15) . ?
O55 H55C 0.8555 . ?
O55 H55D 0.8472 . ?
N9 C109 1.60(3) . ?
N9 C105 1.55(3) . ?
N9 C113 1.47(2) . ?
N9 C117 1.53(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.55(3) . ?
C22 C23 1.58(3) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.57(3) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.59(3) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 C99 1.523(17) . ?
C98 C97 1.65(2) . ?
C104 H10S 0.9600 . ?
C104 H10T 0.9600 . ?
C104 H10U 0.9600 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 N6 1.46(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C121 1.56(3) . ?
C26 C27 1.47(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.49(3) . ?
C39 C40 1.53(3) . ?
Mo2 O2 2.479(12) . ?
Mo2 O8 1.881(16) . ?
Mo2 O7 1.951(15) . ?
Mo2 O16 1.693(15) . ?
Mo2 O6 2.288(13) . ?
O32 Mo7 1.950(12) . ?
O66 H66 0.8486 . ?
O64 H64 0.8556 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.57(3) . ?
C78 C77 1.51(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C15 1.53(3) . ?
C109 H10D 0.9700 . ?
C109 H10E 0.9700 . ?
C109 C110 1.48(3) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.36(3) . ?
C67 C66 1.52(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.36(3) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 C100 1.46(2) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72 C71 1.52(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.53(3) . ?
C31 C30 1.48(3) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 C47 1.39(3) . ?
O2 Mo3 2.367(15) . ?
O2 Cr1 2.001(13) . ?
O2 C2 1.37(2) . ?
Mo7 O28 2.273(17) . ?
Mo7 O38 1.714(15) . ?
Mo7 O39 1.739(13) . ?
Mo7 O37 1.936(14) . ?
Mo7 O30 2.289(14) . ?
O57 H57C 0.8515 . ?
O57 H57D 0.8528 . ?
C105 H10F 0.9700 . ?
C105 H10G 0.9700 . ?
C105 C106 1.54(3) . ?
C108 H10H 0.9600 . ?
C108 H10I 0.9600 . ?
C108 H10J 0.9600 . ?
C108 C107 1.53(3) . ?
C111 H11F 0.9700 . ?
C111 H11G 0.9700 . ?
C111 C110 1.55(3) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C82 1.559(19) . ?
C83 C84 1.44(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.56(3) . ?
C37 N4 1.46(3) . ?
C129 H12O 0.9700 . ?
C129 H12P 0.9700 . ?
C129 C130 1.51(3) . ?
C131 H13H 0.9700 . ?
C131 H13I 0.9700 . ?
C131 C130 1.59(4) . ?
C131 C132 1.503(13) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
Mo11 O31 2.280(16) . ?
Mo11 O27 2.423(13) . ?
Mo11 O36 1.949(14) . ?
Mo11 O47 1.667(17) . ?
O28 H28 0.9800 . ?
O28 Mo12 2.321(13) . ?
O28 Cr2 1.951(14) . ?
O65 H65C 0.8589 . ?
O65 H65D 0.8561 . ?
O11 H11Z 0.8557 . ?
O11 HA 0.8568 . ?
C119 H11H 0.9700 . ?
C119 H11I 0.9700 . ?
C119 C120 1.60(3) . ?
C119 C118 1.47(3) . ?
C110 H11J 0.9700 . ?
C110 H11K 0.9700 . ?
C107 H10K 0.9700 . ?
C107 H10L 0.9700 . ?
C107 C106 1.56(3) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 N8 1.69(3) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C93 1.44(3) . ?
C121 H12K 0.9700 . ?
C121 H12L 0.9700 . ?
C121 N4 1.49(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 N5 1.47(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.45(2) . ?
O3 H3 0.9800 . ?
O3 Mo5 2.358(13) . ?
O3 Cr1 2.003(13) . ?
Mo10 O27 2.458(13) . ?
Mo10 O34 1.984(14) . ?
Mo10 O44 1.725(14) . ?
Mo10 O29 2.247(17) . ?
Mo10 O45 1.707(15) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 N6 1.51(2) . ?
C57 C58 1.53(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.53(4) . ?
C54 C53 1.44(3) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 C89 1.59(3) . ?
C90 C91 1.48(3) . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C82 C81 1.55(2) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C130 H13J 0.9700 . ?
C130 H13K 0.9700 . ?
C115 H11L 0.9700 . ?
C115 H11M 0.9700 . ?
C115 C116 1.71(3) . ?
O48 Mo12 1.724(15) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
Mo5 O0AA 1.971(17) . ?
Mo5 O5 2.325(13) . ?
Mo5 O21 1.707(13) . ?
Mo5 O10 1.894(17) . ?
Mo5 O22 1.711(15) . ?
O26 Mo9 2.455(12) . ?
O26 Cr2 1.971(13) . ?
O26 C7 1.53(2) . ?
C113 H11N 0.9700 . ?
C113 H11O 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.50(3) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C88 C87 1.48(3) . ?
C100 H10V 0.9600 . ?
C100 H10W 0.9600 . ?
C100 H10X 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C27 1.52(3) . ?
C32 H32A 0.9601 . ?
C32 H32B 0.9601 . ?
C32 H32C 0.9601 . ?
N11 H11Y 0.8464 . ?
N11 HB 0.8528 . ?
N11 HF 0.739(10) . ?
N11 HG 0.593(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.49(3) . ?
Mo6 O0AA 1.911(15) . ?
Mo6 O24 1.716(16) . ?
Mo6 O5 2.298(16) . ?
Mo6 O1 2.409(14) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 N8 1.44(3) . ?
C125 H12Q 0.9700 . ?
C125 H12R 0.9700 . ?
C125 C124 1.41(3) . ?
C125 C126 1.54(3) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 N5 1.46(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9601 . ?
C56 H56C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
O60 H60 0.8515 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
Mo3 O8 1.958(15) . ?
Mo3 O17 1.689(14) . ?
Mo3 O4 2.290(13) . ?
Mo3 O18 1.684(15) . ?
Mo12 O31 2.293(12) . ?
Mo12 O49 1.742(13) . ?
Mo12 O37 1.910(15) . ?
Mo12 O36 1.917(16) . ?
N5 C41 1.40(3) . ?
N5 C53 1.56(3) . ?
Mo9 O42 1.722(14) . ?
Mo9 O34 1.911(16) . ?
Mo9 O33 1.862(15) . ?
Mo9 O29 2.299(13) . ?
C102 H10Y 0.9700 . ?
C102 HC 0.9700 . ?
Cr2 O31 2.011(13) . ?
Cr2 O27 1.931(16) . ?
Cr2 O30 1.943(17) . ?
Cr2 O29 1.998(14) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 N8 1.61(3) . ?
Cr1 O5 1.994(13) . ?
Cr1 O4 1.984(15) . ?
Cr1 O1 1.935(17) . ?
Cr1 O6 2.004(13) . ?
N6 C65 1.58(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C17 1.51(3) . ?
O31 H31 0.9800 . ?
N4 C29 1.58(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.71(2) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 C3 1.57(2) . ?
C92 H92A 0.9601 . ?
C92 H92B 0.9601 . ?
C92 H92C 0.9601 . ?
C92 C91 1.55(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
N3 C123 1.56(3) . ?
N3 C13 1.55(3) . ?
N3 C1B 1.52(2) . ?
N3 C21 1.52(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C118 H11P 0.9700 . ?
C118 H11Q 0.9700 . ?
C118 C117 1.43(3) . ?
O5 H5 0.9800 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
O27 C6 1.404(19) . ?
C106 H10M 0.9700 . ?
C106 H10N 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C1B 1.57(3) . ?
C18 C1C 1.59(2) . ?
C12 H12D 0.9600 . ?
C12 H12E 0.9600 . ?
C12 H12F 0.9600 . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 O1 1.479(18) . ?
C1 C3 1.428(19) . ?
C122 H12G 0.9700 . ?
C122 H12H 0.9700 . ?
C122 C123 1.47(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
O30 H30 0.9800 . ?
C123 H12I 0.9700 . ?
C123 H12J 0.9700 . ?
O29 H29 0.9800 . ?
C135 H13L 0.9700 . ?
C135 H13M 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.57(3) . ?
O4 H4 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C17 1.49(3) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C124 H12S 0.9700 . ?
C124 H12T 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.631(19) . ?
C126 H12U 0.9700 . ?
C126 H12V 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.43(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
O6 H6 0.9800 . ?
C133 H13N 0.9700 . ?
C133 H13O 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C86 1.57(3) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C117 H11R 0.9700 . ?
C117 H11S 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C1C 1.48(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C142 H14E 0.9700 . ?
C142 H14F 0.9700 . ?
C142 C128 1.54(3) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.45(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C81 H81 0.96(3) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C132 H13P 0.9600 . ?
C132 H13Q 0.9600 . ?
C132 H13R 0.9600 . ?
C128 H12W 0.9600 . ?
C128 H12X 0.9600 . ?
C128 H12Y 0.9600 . ?
C116 H11T 0.9600 . ?
C116 H11U 0.9600 . ?
C116 H11V 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.4 . . ?
H5B C5 H5C 109.4 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 110.3 . . ?
C4 C5 H5C 109.4 . . ?
H2A N2 H2B 108.1 . . ?
H2A N2 H2C 108.4 . . ?
H2B N2 H2C 108.3 . . ?
C8 N2 H2A 111.1 . . ?
C8 N2 H2B 110.6 . . ?
C8 N2 H2C 110.3 . . ?
H1A N1 H1B 108.9 . . ?
H1A N1 H1C 108.8 . . ?
H1B N1 H1C 108.9 . . ?
C3 N1 H1A 109.6 . . ?
C3 N1 H1B 110.0 . . ?
C3 N1 H1C 110.7 . . ?
H12Z N12 H 109.1 . . ?
H12Z N12 HD 109.4 . . ?
H12Z N12 HE 108.8 . . ?
H N12 HD 108.4 . . ?
H N12 HE 107.6 . . ?
HD N12 HE 113(2) . . ?
H13C C134 H13D 108.1 . . ?
C135 C134 H13C 109.4 . . ?
C135 C134 H13D 109.8 . . ?
C135 C134 C133 110.2(19) . . ?
C133 C134 H13C 109.6 . . ?
C133 C134 H13D 109.7 . . ?
H74A C74 H74B 108.7 . . ?
C75 C74 H74A 110.6 . . ?
C75 C74 H74B 111.0 . . ?
C75 C74 C73 105.7(16) . . ?
C73 C74 H74A 110.4 . . ?
C73 C74 H74B 110.4 . . ?
H12M C127 H12N 115(10) . . ?
C126 C127 H12M 114(9) . . ?
C126 C127 H12N 104(10) . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.4 . . ?
C111 C112 H11C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.2 . . ?
C23 C24 H24C 109.6 . . ?
H95A C95 H95B 108.3 . . ?
C96 C95 H95A 109.8 . . ?
C96 C95 H95B 110.0 . . ?
C96 C95 C94 109.0(15) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 110.2 . . ?
N2 C8 C9 104.9(17) . . ?
N2 C8 C6 107.8(15) . . ?
N2 C8 C7 109.4(17) . . ?
C9 C8 C6 109.8(17) . . ?
C9 C8 C7 111.4(18) . . ?
C7 C8 C6 113.2(16) . . ?
H62A C62 H62B 108.8 . . ?
C63 C62 H62A 110.9 . . ?
C63 C62 H62B 110.7 . . ?
C63 C62 C61 105.1(18) . . ?
C61 C62 H62A 110.9 . . ?
C61 C62 H62B 110.5 . . ?
H14A C141 H14B 108.9 . . ?
C140 C141 H14A 110.7 . . ?
C140 C141 H14B 110.9 . . ?
C142 C141 H14A 111.0 . . ?
C142 C141 H14B 111.0 . . ?
C142 C141 C140 104.3(18) . . ?
O12 Mo1 O7 148.7(6) . . ?
O12 Mo1 O1 71.7(5) . . ?
O12 Mo1 O6 83.9(6) . . ?
O7 Mo1 O1 82.2(5) . . ?
O7 Mo1 O6 70.8(5) . . ?
O14 Mo1 O12 100.3(6) . . ?
O14 Mo1 O7 100.3(6) . . ?
O14 Mo1 O1 163.7(7) . . ?
O14 Mo1 O6 95.9(7) . . ?
O14 Mo1 O13 107.1(8) . . ?
O6 Mo1 O1 69.6(5) . . ?
O13 Mo1 O12 103.2(7) . . ?
O13 Mo1 O7 92.8(6) . . ?
O13 Mo1 O1 88.7(6) . . ?
O13 Mo1 O6 154.0(6) . . ?
Mo10 O35 Mo11 123.5(7) . . ?
C140 N10 C133 105.3(17) . . ?
C129 N10 C140 112.7(15) . . ?
C129 N10 C124 112.5(15) . . ?
C129 N10 C133 110.4(19) . . ?
C124 N10 C140 109(2) . . ?
C124 N10 C133 106.9(14) . . ?
C141 C140 H14C 109.4 . . ?
C141 C140 H14D 109.2 . . ?
N10 C140 C141 111.2(17) . . ?
N10 C140 H14C 109.7 . . ?
N10 C140 H14D 109.2 . . ?
H14C C140 H14D 108.1 . . ?
H13E C136 H13F 109.5 . . ?
H13E C136 H13G 109.5 . . ?
H13F C136 H13G 109.5 . . ?
C135 C136 H13E 109.2 . . ?
C135 C136 H13F 109.7 . . ?
C135 C136 H13G 109.5 . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 H59A 108.8 . . ?
C60 C59 H59B 108.6 . . ?
C58 C59 H59A 108.8 . . ?
C58 C59 H59B 108.7 . . ?
C58 C59 C60 114(2) . . ?
H50A C50 H50B 107.1 . . ?
C51 C50 H50A 108.0 . . ?
C51 C50 H50B 107.7 . . ?
C49 C50 H50A 108.3 . . ?
C49 C50 H50B 107.4 . . ?
C49 C50 C51 118(2) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.3 . . ?
C43 C44 H44C 109.5 . . ?
C8 C9 H9A 107.6 . . ?
C8 C9 H9B 107.0 . . ?
H9A C9 H9B 106.8 . . ?
C10 C9 C8 119(2) . . ?
C10 C9 H9A 106.0 . . ?
C10 C9 H9B 109.5 . . ?
C62 C63 H63A 108.9 . . ?
C62 C63 H63B 108.6 . . ?
H63A C63 H63B 107.7 . . ?
C64 C63 C62 114(2) . . ?
C64 C63 H63A 108.8 . . ?
C64 C63 H63B 108.7 . . ?
H11D C114 H11E 108.1 . . ?
C115 C114 H11D 109.3 . . ?
C115 C114 H11E 109.6 . . ?
C113 C114 H11D 109.5 . . ?
C113 C114 H11E 109.3 . . ?
C113 C114 C115 111(2) . . ?
H54C O54 H54D 109.3 . . ?
O9 Mo4 O3 80.1(6) . . ?
O9 Mo4 O4 69.9(5) . . ?
O3 Mo4 O4 72.2(5) . . ?
O19 Mo4 O9 94.6(6) . . ?
O19 Mo4 O3 92.5(6) . . ?
O19 Mo4 O4 159.5(6) . . ?
O19 Mo4 O10 103.2(6) . . ?
O20 Mo4 O9 102.1(7) . . ?
O20 Mo4 O3 162.1(7) . . ?
O20 Mo4 O19 105.0(8) . . ?
O20 Mo4 O4 91.7(7) . . ?
O20 Mo4 O10 97.9(8) . . ?
O10 Mo4 O9 148.7(7) . . ?
O10 Mo4 O3 73.7(6) . . ?
O10 Mo4 O4 85.9(5) . . ?
Mo3 O9 Mo4 118.6(7) . . ?
C73 N7 C81 100.1(13) . . ?
C85 N7 C73 113.7(17) . . ?
C85 N7 C81 108.4(15) . . ?
C77 N7 C73 114.2(14) . . ?
C77 N7 C85 106.7(15) . . ?
C77 N7 C81 114(2) . . ?
H56D O56 H56E 108.3 . . ?
H11W C11 H11X 107.7 . . ?
C12 C11 H11W 109.0 . . ?
C12 C11 H11X 108.9 . . ?
C12 C11 C122 113(2) . . ?
C122 C11 H11W 108.9 . . ?
C122 C11 H11X 108.8 . . ?
H69A C69 H69B 107.5 . . ?
C70 C69 H69A 108.4 . . ?
C70 C69 H69B 108.5 . . ?
N6 C69 H69A 108.7 . . ?
N6 C69 H69B 108.3 . . ?
N6 C69 C70 115.3(17) . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C80 H80A 109.2 . . ?
C79 C80 H80B 109.7 . . ?
C79 C80 H80C 109.6 . . ?
H10O C101 H10P 108.4 . . ?
C102 C101 H10O 109.6 . . ?
C102 C101 H10P 110.6 . . ?
C102 C101 N8 108.3(13) . . ?
N8 C101 H10O 110.1 . . ?
N8 C101 H10P 110.0 . . ?
H10Q C103 H10R 108.4 . . ?
C104 C103 H10Q 109.9 . . ?
C104 C103 H10R 110.2 . . ?
C104 C103 C102 109(2) . . ?
C102 C103 H10Q 109.3 . . ?
C102 C103 H10R 110.4 . . ?
H46A C46 H46B 106.4 . . ?
C45 C46 H46A 106.2 . . ?
C45 C46 H46B 106.1 . . ?
C45 C46 C47 124.5(14) . . ?
C47 C46 H46A 106.2 . . ?
C47 C46 H46B 106.4 . . ?
H33A C33 H33B 107.0 . . ?
C34 C33 H33A 107.4 . . ?
C34 C33 H33B 107.6 . . ?
C34 C33 N4 119(2) . . ?
N4 C33 H33A 107.5 . . ?
N4 C33 H33B 107.4 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 108.9 . . ?
C33 C34 C35 113(2) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.9 . . ?
Mo1 O12 Mo6 124.1(7) . . ?
O32 Mo8 O26 84.0(6) . . ?
O32 Mo8 O33 146.4(7) . . ?
O32 Mo8 O30 70.1(5) . . ?
O33 Mo8 O26 71.0(5) . . ?
O33 Mo8 O30 80.5(6) . . ?
O30 Mo8 O26 71.1(5) . . ?
O41 Mo8 O32 98.4(6) . . ?
O41 Mo8 O26 88.0(6) . . ?
O41 Mo8 O33 102.8(6) . . ?
O41 Mo8 O30 156.8(6) . . ?
O40 Mo8 O32 102.1(7) . . ?
O40 Mo8 O26 163.4(6) . . ?
O40 Mo8 O33 96.8(7) . . ?
O40 Mo8 O30 96.3(7) . . ?
O40 Mo8 O41 106.0(7) . . ?
H55C O55 H55D 109.0 . . ?
C105 N9 C109 110.8(17) . . ?
C113 N9 C109 112.0(17) . . ?
C113 N9 C105 106.5(16) . . ?
C113 N9 C117 111.1(19) . . ?
C117 N9 C109 105.6(18) . . ?
C117 N9 C105 110.8(19) . . ?
H22A C22 H22B 108.7 . . ?
C21 C22 H22A 110.7 . . ?
C21 C22 H22B 110.4 . . ?
C21 C22 C23 106(2) . . ?
C23 C22 H22A 110.4 . . ?
C23 C22 H22B 110.6 . . ?
C69 C70 H70A 109.8 . . ?
C69 C70 H70B 109.9 . . ?
C69 C70 C71 109.0(18) . . ?
H70A C70 H70B 108.3 . . ?
C71 C70 H70A 109.7 . . ?
C71 C70 H70B 110.1 . . ?
C59 C60 H60A 109.4 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C74 C75 H75A 111.1 . . ?
C74 C75 H75B 110.6 . . ?
C74 C75 C76 104.6(18) . . ?
H75A C75 H75B 108.8 . . ?
C76 C75 H75A 111.0 . . ?
C76 C75 H75B 110.6 . . ?
H98A C98 H98B 109.0 . . ?
C99 C98 H98A 112.1 . . ?
C99 C98 H98B 110.4 . . ?
C99 C98 C97 103.0(11) . . ?
C97 C98 H98A 111.7 . . ?
C97 C98 H98B 110.5 . . ?
C103 C104 H10S 109.5 . . ?
C103 C104 H10T 109.6 . . ?
C103 C104 H10U 109.3 . . ?
H10S C104 H10T 109.5 . . ?
H10S C104 H10U 109.5 . . ?
H10T C104 H10U 109.5 . . ?
C62 C61 H61A 108.1 . . ?
C62 C61 H61B 108.5 . . ?
H61A C61 H61B 107.4 . . ?
N6 C61 C62 115.5(19) . . ?
N6 C61 H61A 108.1 . . ?
N6 C61 H61B 108.9 . . ?
H26A C26 H26B 108.0 . . ?
C121 C26 H26A 109.6 . . ?
C121 C26 H26B 109.0 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.4 . . ?
C27 C26 C121 111.5(19) . . ?
H39A C39 H39B 107.9 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.2 . . ?
C38 C39 C40 113(2) . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 109.1 . . ?
O15 Mo2 O2 90.5(6) . . ?
O15 Mo2 O8 105.0(7) . . ?
O15 Mo2 O7 92.9(7) . . ?
O15 Mo2 O6 155.4(6) . . ?
O8 Mo2 O2 71.3(6) . . ?
O8 Mo2 O7 147.1(5) . . ?
O8 Mo2 O6 82.8(6) . . ?
O7 Mo2 O2 81.4(5) . . ?
O7 Mo2 O6 70.5(5) . . ?
O16 Mo2 O15 103.9(7) . . ?
O16 Mo2 O2 165.0(6) . . ?
O16 Mo2 O8 100.3(7) . . ?
O16 Mo2 O7 101.8(7) . . ?
O16 Mo2 O6 97.4(7) . . ?
O6 Mo2 O2 69.6(4) . . ?
Mo8 O32 Mo7 120.6(6) . . ?
H78A C78 H78B 108.1 . . ?
C79 C78 H78A 109.7 . . ?
C79 C78 H78B 109.3 . . ?
C77 C78 H78A 109.4 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 C79 110.8(17) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.8 . . ?
C15 C16 H16C 109.2 . . ?
N9 C109 H10D 108.3 . . ?
N9 C109 H10E 108.6 . . ?
H10D C109 H10E 107.5 . . ?
C110 C109 N9 115.2(19) . . ?
C110 C109 H10D 108.6 . . ?
C110 C109 H10E 108.4 . . ?
H67A C67 H67B 106.5 . . ?
C68 C67 H67A 106.8 . . ?
C68 C67 H67B 106.4 . . ?
C68 C67 C66 123(3) . . ?
C66 C67 H67A 106.9 . . ?
C66 C67 H67B 106.4 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.0 . . ?
C42 C43 C44 110(2) . . ?
C42 C43 H43A 110.0 . . ?
C42 C43 H43B 109.6 . . ?
C98 C99 H99A 108.9 . . ?
C98 C99 H99B 110.5 . . ?
H99A C99 H99B 108.0 . . ?
C100 C99 C98 110.4(13) . . ?
C100 C99 H99A 109.1 . . ?
C100 C99 H99B 109.8 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C72 H72A 109.7 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.3 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C30 C31 H31A 108.4 . . ?
C30 C31 H31B 108.6 . . ?
C30 C31 C32 115(2) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.7 . . ?
C47 C48 H48C 109.5 . . ?
Mo3 O2 Mo2 88.4(4) . . ?
Cr1 O2 Mo2 98.9(6) . . ?
Cr1 O2 Mo3 98.2(6) . . ?
C2 O2 Mo2 131.1(11) . . ?
C2 O2 Mo3 117.1(12) . . ?
C2 O2 Cr1 115.9(11) . . ?
O32 Mo7 O28 80.8(6) . . ?
O32 Mo7 O30 70.8(5) . . ?
O28 Mo7 O30 70.0(5) . . ?
O38 Mo7 O32 102.5(7) . . ?
O38 Mo7 O28 159.3(7) . . ?
O38 Mo7 O39 107.2(8) . . ?
O38 Mo7 O37 97.0(7) . . ?
O38 Mo7 O30 91.6(7) . . ?
O39 Mo7 O32 96.9(6) . . ?
O39 Mo7 O28 92.5(7) . . ?
O39 Mo7 O37 100.5(6) . . ?
O39 Mo7 O30 159.7(7) . . ?
O37 Mo7 O32 148.8(7) . . ?
O37 Mo7 O28 72.7(6) . . ?
O37 Mo7 O30 84.6(5) . . ?
H57C O57 H57D 109.1 . . ?
N9 C105 H10F 108.1 . . ?
N9 C105 H10G 108.1 . . ?
H10F C105 H10G 107.3 . . ?
C106 C105 N9 116.8(18) . . ?
C106 C105 H10F 108.1 . . ?
C106 C105 H10G 108.0 . . ?
H10H C108 H10I 109.5 . . ?
H10H C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C107 C108 H10H 109.5 . . ?
C107 C108 H10I 109.4 . . ?
C107 C108 H10J 109.6 . . ?
C112 C111 H11F 109.5 . . ?
C112 C111 H11G 109.4 . . ?
C112 C111 C110 110.7(17) . . ?
H11F C111 H11G 108.1 . . ?
C110 C111 H11F 109.7 . . ?
C110 C111 H11G 109.4 . . ?
H83A C83 H83B 107.2 . . ?
C82 C83 H83A 107.9 . . ?
C82 C83 H83B 107.8 . . ?
C84 C83 H83A 107.8 . . ?
C84 C83 H83B 107.8 . . ?
C84 C83 C82 117.9(11) . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.0 . . ?
N4 C37 H37A 108.4 . . ?
N4 C37 H37B 108.1 . . ?
N4 C37 C38 116.3(18) . . ?
N10 C129 H12O 107.8 . . ?
N10 C129 H12P 107.8 . . ?
N10 C129 C130 118.3(17) . . ?
H12O C129 H12P 107.0 . . ?
C130 C129 H12O 107.7 . . ?
C130 C129 H12P 107.7 . . ?
H13H C131 H13I 109.5 . . ?
C130 C131 H13H 111.7 . . ?
C130 C131 H13I 111.6 . . ?
C132 C131 H13H 111.9 . . ?
C132 C131 H13I 111.8 . . ?
C132 C131 C130 100(3) . . ?
C95 C96 H96A 109.4 . . ?
C95 C96 H96B 109.6 . . ?
C95 C96 H96C 109.4 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O46 Mo11 O35 95.5(6) . . ?
O46 Mo11 O31 97.9(7) . . ?
O46 Mo11 O27 164.5(6) . . ?
O46 Mo11 O36 101.6(6) . . ?
O35 Mo11 O31 79.8(6) . . ?
O35 Mo11 O27 71.9(5) . . ?
O35 Mo11 O36 147.8(7) . . ?
O31 Mo11 O27 71.5(5) . . ?
O36 Mo11 O31 71.1(5) . . ?
O36 Mo11 O27 85.9(5) . . ?
O47 Mo11 O46 105.5(8) . . ?
O47 Mo11 O35 103.4(7) . . ?
O47 Mo11 O31 155.8(7) . . ?
O47 Mo11 O27 86.5(7) . . ?
O47 Mo11 O36 98.0(7) . . ?
Mo7 O28 H28 117.7 . . ?
Mo7 O28 Mo12 91.9(5) . . ?
Mo12 O28 H28 117.7 . . ?
Cr2 O28 Mo7 102.9(6) . . ?
Cr2 O28 H28 117.8 . . ?
Cr2 O28 Mo12 105.0(6) . . ?
H65C O65 H65D 109.3 . . ?
H11Z O11 HA 109.1 . . ?
H11H C119 H11I 107.8 . . ?
C120 C119 H11H 108.9 . . ?
C120 C119 H11I 109.0 . . ?
C118 C119 H11H 109.0 . . ?
C118 C119 H11I 109.1 . . ?
C118 C119 C120 113(2) . . ?
C109 C110 C111 106.1(19) . . ?
C109 C110 H11J 110.4 . . ?
C109 C110 H11K 110.6 . . ?
C111 C110 H11J 110.4 . . ?
C111 C110 H11K 110.7 . . ?
H11J C110 H11K 108.7 . . ?
C108 C107 H10K 108.9 . . ?
C108 C107 H10L 109.0 . . ?
C108 C107 C106 113.3(19) . . ?
H10K C107 H10L 107.7 . . ?
C106 C107 H10K 108.8 . . ?
C106 C107 H10L 108.9 . . ?
C98 C97 H97A 113.2 . . ?
C98 C97 H97B 111.9 . . ?
C98 C97 N8 96.1(12) . . ?
H97A C97 H97B 110.1 . . ?
N8 C97 H97A 112.4 . . ?
N8 C97 H97B 112.5 . . ?
C95 C94 H94A 111.2 . . ?
C95 C94 H94B 110.6 . . ?
H94A C94 H94B 109.0 . . ?
C93 C94 C95 104(2) . . ?
C93 C94 H94A 111.4 . . ?
C93 C94 H94B 110.6 . . ?
C26 C121 H12K 107.6 . . ?
C26 C121 H12L 108.1 . . ?
H12K C121 H12L 107.2 . . ?
N4 C121 C26 117.7(18) . . ?
N4 C121 H12K 107.7 . . ?
N4 C121 H12L 108.1 . . ?
C46 C45 H45A 105.9 . . ?
C46 C45 H45B 105.8 . . ?
H45A C45 H45B 106.2 . . ?
N5 C45 C46 125.6(13) . . ?
N5 C45 H45A 106.0 . . ?
N5 C45 H45B 105.9 . . ?
C50 C51 H51 122.8 . . ?
C52 C51 C50 115(2) . . ?
C52 C51 H51 122.5 . . ?
Mo4 O3 H3 119.3 . . ?
Mo4 O3 Mo5 90.3(5) . . ?
Mo5 O3 H3 119.3 . . ?
Cr1 O3 Mo4 101.3(6) . . ?
Cr1 O3 H3 119.2 . . ?
Cr1 O3 Mo5 102.3(6) . . ?
O35 Mo10 O27 71.3(5) . . ?
O35 Mo10 O34 148.5(7) . . ?
O35 Mo10 O29 83.5(6) . . ?
O34 Mo10 O27 82.8(5) . . ?
O34 Mo10 O29 70.4(6) . . ?
O44 Mo10 O35 99.7(6) . . ?
O44 Mo10 O27 162.8(6) . . ?
O44 Mo10 O34 100.2(6) . . ?
O44 Mo10 O29 95.8(7) . . ?
O29 Mo10 O27 69.1(5) . . ?
O45 Mo10 O35 103.2(7) . . ?
O45 Mo10 O27 89.2(6) . . ?
O45 Mo10 O34 93.8(7) . . ?
O45 Mo10 O44 107.5(8) . . ?
O45 Mo10 O29 154.1(7) . . ?
H57A C57 H57B 107.5 . . ?
N6 C57 H57A 108.6 . . ?
N6 C57 H57B 108.6 . . ?
N6 C57 C58 114.8(17) . . ?
C58 C57 H57A 108.5 . . ?
C58 C57 H57B 108.7 . . ?
H54A C54 H54B 107.8 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 108.8 . . ?
C53 C54 H54A 108.7 . . ?
C53 C54 H54B 109.4 . . ?
C53 C54 C55 112(2) . . ?
H90A C90 H90B 108.8 . . ?
C89 C90 H90A 111.0 . . ?
C89 C90 H90B 110.4 . . ?
C91 C90 H90A 110.4 . . ?
C91 C90 H90B 111.0 . . ?
C91 C90 C89 105.2(19) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.4 . . ?
C119 C120 H12C 109.4 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C81 C82 C83 105.5(13) . . ?
C67 C68 H68A 109.4 . . ?
C67 C68 H68B 109.3 . . ?
C67 C68 H68C 109.7 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C129 C130 C131 114(2) . . ?
C129 C130 H13J 108.9 . . ?
C129 C130 H13K 108.7 . . ?
C131 C130 H13J 108.7 . . ?
C131 C130 H13K 108.5 . . ?
H13J C130 H13K 107.6 . . ?
C114 C115 H11L 110.2 . . ?
C114 C115 H11M 110.5 . . ?
C114 C115 C116 107(2) . . ?
H11L C115 H11M 108.6 . . ?
C116 C115 H11L 110.3 . . ?
C116 C115 H11M 110.5 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.6 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O0AA Mo5 O3 80.2(5) . . ?
O0AA Mo5 O5 70.6(5) . . ?
O5 Mo5 O3 69.7(5) . . ?
O21 Mo5 O3 90.8(6) . . ?
O21 Mo5 O0AA 97.7(7) . . ?
O21 Mo5 O5 158.5(6) . . ?
O21 Mo5 O10 101.2(7) . . ?
O21 Mo5 O22 105.5(7) . . ?
O10 Mo5 O3 72.2(6) . . ?
O10 Mo5 O0AA 146.6(5) . . ?
O10 Mo5 O5 82.2(6) . . ?
O22 Mo5 O3 162.7(6) . . ?
O22 Mo5 O0AA 102.5(8) . . ?
O22 Mo5 O5 94.8(6) . . ?
O22 Mo5 O10 98.7(7) . . ?
Mo8 O26 Mo9 89.4(4) . . ?
Cr2 O26 Mo8 99.4(6) . . ?
Cr2 O26 Mo9 100.9(5) . . ?
C7 O26 Mo8 116.2(12) . . ?
C7 O26 Mo9 125.5(11) . . ?
C7 O26 Cr2 119.0(11) . . ?
C114 C113 N9 118.5(17) . . ?
C114 C113 H11N 107.4 . . ?
C114 C113 H11O 107.8 . . ?
N9 C113 H11N 107.6 . . ?
N9 C113 H11O 107.9 . . ?
H11N C113 H11O 107.1 . . ?
C54 C55 H55A 107.4 . . ?
C54 C55 H55B 108.1 . . ?
H55A C55 H55B 107.1 . . ?
C56 C55 C54 118(2) . . ?
C56 C55 H55A 107.2 . . ?
C56 C55 H55B 108.4 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.4 . . ?
C99 C100 H10V 109.2 . . ?
C99 C100 H10W 109.4 . . ?
C99 C100 H10X 109.8 . . ?
H10V C100 H10W 109.5 . . ?
H10V C100 H10X 109.5 . . ?
H10W C100 H10X 109.5 . . ?
C39 C38 C37 109.4(19) . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.8 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C31 C32 H32C 109.6 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H11Y N11 HB 109.4 . . ?
H11Y N11 HF 101.6 . . ?
H11Y N11 HG 103.6 . . ?
HB N11 HF 95.6 . . ?
HB N11 HG 113.3 . . ?
HF N11 HG 132(3) . . ?
C34 C35 H35A 107.5 . . ?
C34 C35 H35B 107.4 . . ?
H35A C35 H35B 107.0 . . ?
C36 C35 C34 119(2) . . ?
C36 C35 H35A 107.6 . . ?
C36 C35 H35B 107.6 . . ?
O23 Mo6 O12 98.1(6) . . ?
O23 Mo6 O0AA 101.6(7) . . ?
O23 Mo6 O24 107.5(8) . . ?
O23 Mo6 O5 98.9(7) . . ?
O23 Mo6 O1 165.8(6) . . ?
O12 Mo6 O5 79.2(6) . . ?
O12 Mo6 O1 70.6(5) . . ?
O0AA Mo6 O12 147.4(6) . . ?
O0AA Mo6 O5 72.2(6) . . ?
O0AA Mo6 O1 85.2(5) . . ?
O24 Mo6 O12 102.7(6) . . ?
O24 Mo6 O0AA 95.9(7) . . ?
O24 Mo6 O5 152.9(7) . . ?
O24 Mo6 O1 83.9(6) . . ?
O5 Mo6 O1 71.1(5) . . ?
C90 C89 H89A 107.1 . . ?
C90 C89 H89B 107.7 . . ?
H89A C89 H89B 106.9 . . ?
N8 C89 C90 120(2) . . ?
N8 C89 H89A 107.4 . . ?
N8 C89 H89B 107.6 . . ?
H12Q C125 H12R 107.8 . . ?
C124 C125 H12Q 109.5 . . ?
C124 C125 H12R 108.8 . . ?
C124 C125 C126 113.2(19) . . ?
C126 C125 H12Q 109.0 . . ?
C126 C125 H12R 108.4 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.2 . . ?
C75 C76 H76C 109.8 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C50 C49 H49A 108.8 . . ?
C50 C49 H49B 107.9 . . ?
H49A C49 H49B 107.4 . . ?
N5 C49 C50 115(2) . . ?
N5 C49 H49A 108.8 . . ?
N5 C49 H49B 108.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 110.1 . . ?
C55 C56 H56C 108.8 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.9 . . ?
C39 C40 H40C 109.2 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C70 C71 H71A 109.1 . . ?
C70 C71 H71B 108.7 . . ?
C72 C71 C70 113(2) . . ?
C72 C71 H71A 109.1 . . ?
C72 C71 H71B 108.7 . . ?
H71A C71 H71B 107.7 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.6 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O9 Mo3 O2 83.7(6) . . ?
O9 Mo3 O8 147.5(6) . . ?
O9 Mo3 O4 71.5(5) . . ?
O8 Mo3 O2 72.8(6) . . ?
O8 Mo3 O4 80.1(5) . . ?
O17 Mo3 O9 98.3(6) . . ?
O17 Mo3 O2 86.8(7) . . ?
O17 Mo3 O8 102.5(7) . . ?
O17 Mo3 O4 157.7(7) . . ?
O4 Mo3 O2 72.7(5) . . ?
O18 Mo3 O9 101.8(7) . . ?
O18 Mo3 O2 165.3(6) . . ?
O18 Mo3 O8 96.4(7) . . ?
O18 Mo3 O17 105.6(8) . . ?
O18 Mo3 O4 96.0(6) . . ?
Mo6 O0AA Mo5 118.9(7) . . ?
O48 Mo12 O28 160.8(6) . . ?
O48 Mo12 O31 93.9(6) . . ?
O48 Mo12 O49 104.6(7) . . ?
O48 Mo12 O37 98.4(7) . . ?
O48 Mo12 O36 101.4(7) . . ?
O31 Mo12 O28 68.7(5) . . ?
O49 Mo12 O28 94.0(6) . . ?
O49 Mo12 O31 159.0(6) . . ?
O49 Mo12 O37 103.7(7) . . ?
O49 Mo12 O36 95.0(7) . . ?
O37 Mo12 O28 72.1(6) . . ?
O37 Mo12 O31 82.9(6) . . ?
O37 Mo12 O36 148.4(6) . . ?
O36 Mo12 O28 81.4(6) . . ?
O36 Mo12 O31 71.3(6) . . ?
C45 N5 C53 106.7(18) . . ?
C49 N5 C45 119(2) . . ?
C49 N5 C53 110(2) . . ?
C41 N5 C45 97.6(14) . . ?
C41 N5 C49 108(2) . . ?
C41 N5 C53 116(2) . . ?
Mo2 O8 Mo3 123.4(8) . . ?
O43 Mo9 O26 89.5(6) . . ?
O43 Mo9 O34 95.6(7) . . ?
O43 Mo9 O33 100.1(7) . . ?
O43 Mo9 O29 154.8(6) . . ?
O42 Mo9 O43 106.9(7) . . ?
O42 Mo9 O26 162.4(6) . . ?
O42 Mo9 O34 102.0(7) . . ?
O42 Mo9 O33 100.2(7) . . ?
O42 Mo9 O29 96.7(6) . . ?
O34 Mo9 O26 82.3(5) . . ?
O34 Mo9 O29 70.4(6) . . ?
O33 Mo9 O26 69.8(6) . . ?
O33 Mo9 O34 147.6(6) . . ?
O33 Mo9 O29 83.8(6) . . ?
O29 Mo9 O26 68.4(5) . . ?
C101 C102 C103 101.4(14) . . ?
C101 C102 H10Y 112.1 . . ?
C101 C102 HC 111.1 . . ?
C103 C102 H10Y 111.9 . . ?
C103 C102 HC 110.9 . . ?
H10Y C102 HC 109.4 . . ?
O28 Cr2 O26 99.3(6) . . ?
O28 Cr2 O31 82.2(5) . . ?
O28 Cr2 O29 174.9(6) . . ?
O26 Cr2 O31 177.1(7) . . ?
O26 Cr2 O29 84.7(5) . . ?
O27 Cr2 O28 97.5(6) . . ?
O27 Cr2 O26 88.9(6) . . ?
O27 Cr2 O31 88.4(6) . . ?
O27 Cr2 O30 177.0(6) . . ?
O27 Cr2 O29 85.7(6) . . ?
O30 Cr2 O28 84.5(6) . . ?
O30 Cr2 O26 88.6(6) . . ?
O30 Cr2 O31 94.0(6) . . ?
O30 Cr2 O29 92.5(6) . . ?
O29 Cr2 O31 94.0(6) . . ?
C94 C93 H93A 107.6 . . ?
C94 C93 H93B 108.3 . . ?
C94 C93 N8 118(2) . . ?
H93A C93 H93B 107.2 . . ?
N8 C93 H93A 107.6 . . ?
N8 C93 H93B 108.0 . . ?
O2 Cr1 O3 97.1(6) . . ?
O2 Cr1 O6 85.8(5) . . ?
O3 Cr1 O6 175.3(6) . . ?
O5 Cr1 O2 177.3(7) . . ?
O5 Cr1 O3 84.1(5) . . ?
O5 Cr1 O6 93.1(6) . . ?
O4 Cr1 O2 87.7(6) . . ?
O4 Cr1 O3 84.9(6) . . ?
O4 Cr1 O5 94.7(6) . . ?
O4 Cr1 O6 91.6(6) . . ?
O1 Cr1 O2 89.2(6) . . ?
O1 Cr1 O3 97.4(6) . . ?
O1 Cr1 O5 88.4(6) . . ?
O1 Cr1 O4 176.3(6) . . ?
O1 Cr1 O6 86.2(6) . . ?
Mo2 O7 Mo1 119.0(7) . . ?
C69 N6 C57 113.5(15) . . ?
C69 N6 C65 111.4(17) . . ?
C61 N6 C69 104.8(17) . . ?
C61 N6 C57 111.9(19) . . ?
C61 N6 C65 110.9(18) . . ?
C57 N6 C65 104.6(16) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.6 . . ?
C17 C15 C16 113.8(18) . . ?
C17 C15 H15A 108.6 . . ?
C17 C15 H15B 108.8 . . ?
Mo11 O31 Mo12 93.6(5) . . ?
Mo11 O31 H31 118.0 . . ?
Mo12 O31 H31 118.0 . . ?
Cr2 O31 Mo11 101.2(6) . . ?
Cr2 O31 Mo12 104.1(6) . . ?
Cr2 O31 H31 117.9 . . ?
C33 N4 C29 110.0(16) . . ?
C37 N4 C33 108.3(18) . . ?
C37 N4 C121 112.4(17) . . ?
C37 N4 C29 107.9(15) . . ?
C121 N4 C33 107.0(16) . . ?
C121 N4 C29 111.2(17) . . ?
C43 C42 H42A 108.3 . . ?
C43 C42 H42B 108.7 . . ?
C43 C42 C41 116(2) . . ?
H42A C42 H42B 107.3 . . ?
C41 C42 H42A 108.1 . . ?
C41 C42 H42B 108.4 . . ?
O2 C2 H2D 108.3 . . ?
O2 C2 H2E 108.6 . . ?
O2 C2 C3 115.4(16) . . ?
H2D C2 H2E 107.5 . . ?
C3 C2 H2D 108.1 . . ?
C3 C2 H2E 108.7 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C92 H92A 109.0 . . ?
C91 C92 H92B 109.6 . . ?
C91 C92 H92C 109.9 . . ?
Mo12 O37 Mo7 118.3(7) . . ?
C59 C58 H58A 110.2 . . ?
C59 C58 H58B 110.4 . . ?
C57 C58 C59 107(2) . . ?
C57 C58 H58A 110.3 . . ?
C57 C58 H58B 110.5 . . ?
H58A C58 H58B 108.5 . . ?
C13 N3 C123 108.6(15) . . ?
C1B N3 C123 112.6(15) . . ?
C1B N3 C13 104.6(16) . . ?
C21 N3 C123 106.0(16) . . ?
C21 N3 C13 112.4(16) . . ?
C21 N3 C1B 112.7(15) . . ?
C26 C27 C28 114.0(18) . . ?
C26 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.6 . . ?
C119 C118 H11P 108.4 . . ?
C119 C118 H11Q 108.6 . . ?
H11P C118 H11Q 107.5 . . ?
C117 C118 C119 115(2) . . ?
C117 C118 H11P 108.3 . . ?
C117 C118 H11Q 108.9 . . ?
C101 N8 C97 126.4(15) . . ?
C89 N8 C101 107.6(19) . . ?
C89 N8 C97 104.0(18) . . ?
C89 N8 C93 109(2) . . ?
C93 N8 C101 105.4(17) . . ?
C93 N8 C97 103.5(16) . . ?
Mo5 O5 H5 118.3 . . ?
Mo6 O5 Mo5 92.6(5) . . ?
Mo6 O5 H5 118.3 . . ?
Cr1 O5 Mo5 103.8(6) . . ?
Cr1 O5 Mo6 101.2(6) . . ?
Cr1 O5 H5 118.4 . . ?
N5 C41 C42 125.6(17) . . ?
N5 C41 H41A 105.7 . . ?
N5 C41 H41B 106.0 . . ?
C42 C41 H41A 106.2 . . ?
C42 C41 H41B 105.9 . . ?
H41A C41 H41B 106.2 . . ?
Mo11 O27 Mo10 88.6(5) . . ?
Cr2 O27 Mo11 98.8(5) . . ?
Cr2 O27 Mo10 99.7(5) . . ?
C6 O27 Mo11 112.5(10) . . ?
C6 O27 Mo10 133.5(11) . . ?
C6 O27 Cr2 116.2(12) . . ?
C105 C106 C107 112.0(18) . . ?
C105 C106 H10M 109.1 . . ?
C105 C106 H10N 109.3 . . ?
C107 C106 H10M 109.2 . . ?
C107 C106 H10N 109.3 . . ?
H10M C106 H10N 107.9 . . ?
Mo12 O36 Mo11 119.2(7) . . ?
H18A C18 H18B 108.4 . . ?
C1B C18 H18A 109.9 . . ?
C1B C18 H18B 110.3 . . ?
C1B C18 C1C 107.9(17) . . ?
C1C C18 H18A 110.1 . . ?
C1C C18 H18B 110.3 . . ?
Mo9 O34 Mo10 119.6(7) . . ?
C11 C12 H12D 109.6 . . ?
C11 C12 H12E 109.4 . . ?
C11 C12 H12F 109.4 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
Mo9 O33 Mo8 125.8(8) . . ?
H1D C1 H1E 107.2 . . ?
O1 C1 H1D 108.0 . . ?
O1 C1 H1E 107.9 . . ?
C3 C1 H1D 107.9 . . ?
C3 C1 H1E 107.6 . . ?
C3 C1 O1 117.8(12) . . ?
C11 C122 H12G 109.5 . . ?
C11 C122 H12H 109.5 . . ?
H12G C122 H12H 108.1 . . ?
C123 C122 C11 110.5(19) . . ?
C123 C122 H12G 109.4 . . ?
C123 C122 H12H 109.8 . . ?
C54 C53 N5 115(2) . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.1 . . ?
N5 C53 H53A 108.4 . . ?
N5 C53 H53B 108.2 . . ?
H53A C53 H53B 107.5 . . ?
C90 C91 C92 109(2) . . ?
C90 C91 H91A 110.1 . . ?
C90 C91 H91B 109.5 . . ?
C92 C91 H91A 110.2 . . ?
C92 C91 H91B 109.3 . . ?
H91A C91 H91B 108.2 . . ?
Mo8 O30 H30 118.8 . . ?
Mo7 O30 Mo8 92.8(6) . . ?
Mo7 O30 H30 118.8 . . ?
Cr2 O30 Mo8 100.7(6) . . ?
Cr2 O30 Mo7 102.6(6) . . ?
Cr2 O30 H30 118.7 . . ?
N3 C123 H12I 108.2 . . ?
N3 C123 H12J 107.8 . . ?
C122 C123 N3 117.2(18) . . ?
C122 C123 H12I 108.3 . . ?
C122 C123 H12J 107.8 . . ?
H12I C123 H12J 107.3 . . ?
Mo10 O29 Mo9 95.5(6) . . ?
Mo10 O29 H29 116.0 . . ?
Mo9 O29 H29 116.1 . . ?
Cr2 O29 Mo10 105.0(6) . . ?
Cr2 O29 Mo9 105.6(6) . . ?
Cr2 O29 H29 116.0 . . ?
C134 C135 C136 109.7(18) . . ?
C134 C135 H13L 110.0 . . ?
C134 C135 H13M 109.6 . . ?
C136 C135 H13L 109.7 . . ?
C136 C135 H13M 109.6 . . ?
H13L C135 H13M 108.2 . . ?
N6 C65 H65A 108.4 . . ?
N6 C65 H65B 108.8 . . ?
H65A C65 H65B 107.6 . . ?
C66 C65 N6 114.5(19) . . ?
C66 C65 H65A 108.6 . . ?
C66 C65 H65B 108.8 . . ?
Mo4 O4 Mo3 94.7(5) . . ?
Mo4 O4 H4 118.4 . . ?
Mo3 O4 H4 118.4 . . ?
Cr1 O4 Mo4 101.5(5) . . ?
Cr1 O4 Mo3 101.3(5) . . ?
Cr1 O4 H4 118.4 . . ?
N3 C13 H13A 108.4 . . ?
N3 C13 H13B 108.7 . . ?
H13A C13 H13B 107.5 . . ?
C17 C13 N3 114.7(17) . . ?
C17 C13 H13A 108.5 . . ?
C17 C13 H13B 108.8 . . ?
C74 C73 H73A 109.8 . . ?
C74 C73 H73B 109.9 . . ?
N7 C73 C74 109.7(13) . . ?
N7 C73 H73A 109.5 . . ?
N7 C73 H73B 109.6 . . ?
H73A C73 H73B 108.4 . . ?
Mo5 O10 Mo4 119.2(8) . . ?
N10 C124 H12S 106.7 . . ?
N10 C124 H12T 107.2 . . ?
C125 C124 N10 122.7(17) . . ?
C125 C124 H12S 106.2 . . ?
C125 C124 H12T 106.7 . . ?
H12S C124 H12T 106.4 . . ?
C5 C4 H4A 110.5 . . ?
C5 C4 H4B 109.1 . . ?
C5 C4 C3 109.5(12) . . ?
H4A C4 H4B 108.2 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 109.5 . . ?
C127 C126 C125 120(2) . . ?
C127 C126 H12U 107.1 . . ?
C127 C126 H12V 107.7 . . ?
C125 C126 H12U 107.0 . . ?
C125 C126 H12V 107.5 . . ?
H12U C126 H12V 107.0 . . ?
C8 C6 H6A 108.8 . . ?
C8 C6 H6B 109.1 . . ?
O27 C6 C8 113.7(13) . . ?
O27 C6 H6A 108.7 . . ?
O27 C6 H6B 108.8 . . ?
H6A C6 H6B 107.6 . . ?
C31 C30 H30A 108.6 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.8 . . ?
C29 C30 C31 114(2) . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 109.2 . . ?
Mo6 O1 Mo1 89.1(5) . . ?
Cr1 O1 Mo1 100.0(5) . . ?
Cr1 O1 Mo6 99.2(6) . . ?
C1 O1 Mo1 127.2(10) . . ?
C1 O1 Mo6 118.8(9) . . ?
C1 O1 Cr1 116.4(12) . . ?
C15 C17 H17A 109.6 . . ?
C15 C17 H17B 109.8 . . ?
C13 C17 C15 109.6(18) . . ?
C13 C17 H17A 109.9 . . ?
C13 C17 H17B 109.6 . . ?
H17A C17 H17B 108.2 . . ?
Mo1 O6 Mo2 95.2(5) . . ?
Mo1 O6 H6 116.6 . . ?
Mo2 O6 H6 116.5 . . ?
Cr1 O6 Mo1 103.8(6) . . ?
Cr1 O6 Mo2 105.4(6) . . ?
Cr1 O6 H6 116.6 . . ?
N1 C3 C4 105.3(10) . . ?
C2 C3 N1 109.7(12) . . ?
C2 C3 C4 103.4(12) . . ?
C1 C3 N1 113.1(12) . . ?
C1 C3 C2 114.5(13) . . ?
C1 C3 C4 109.9(11) . . ?
C134 C133 N10 117.3(18) . . ?
C134 C133 H13N 108.0 . . ?
C134 C133 H13O 108.1 . . ?
N10 C133 H13N 108.0 . . ?
N10 C133 H13O 107.8 . . ?
H13N C133 H13O 107.2 . . ?
C8 C7 O26 116.6(18) . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.0 . . ?
O26 C7 H7A 108.1 . . ?
O26 C7 H7B 107.9 . . ?
H7A C7 H7B 107.3 . . ?
C80 C79 C78 118(2) . . ?
C80 C79 H79A 107.9 . . ?
C80 C79 H79B 108.0 . . ?
C78 C79 H79A 107.6 . . ?
C78 C79 H79B 108.0 . . ?
H79A C79 H79B 107.1 . . ?
C88 C87 H87A 108.4 . . ?
C88 C87 H87B 108.4 . . ?
C88 C87 C86 115.5(19) . . ?
H87A C87 H87B 107.5 . . ?
C86 C87 H87A 108.5 . . ?
C86 C87 H87B 108.3 . . ?
N3 C1B C18 113.6(17) . . ?
N3 C1B H1BA 108.7 . . ?
N3 C1B H1BB 108.9 . . ?
C18 C1B H1BA 108.7 . . ?
C18 C1B H1BB 109.1 . . ?
H1BA C1B H1BB 107.7 . . ?
N9 C117 H11R 108.7 . . ?
N9 C117 H11S 107.9 . . ?
C118 C117 N9 115(2) . . ?
C118 C117 H11R 108.8 . . ?
C118 C117 H11S 108.2 . . ?
H11R C117 H11S 107.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1C C20 H20A 109.5 . . ?
C1C C20 H20B 109.4 . . ?
C1C C20 H20C 109.6 . . ?
N4 C29 H29A 107.3 . . ?
N4 C29 H29B 107.2 . . ?
C30 C29 N4 120.4(18) . . ?
C30 C29 H29A 107.4 . . ?
C30 C29 H29B 106.9 . . ?
H29A C29 H29B 106.9 . . ?
C141 C142 H14E 109.3 . . ?
C141 C142 H14F 109.2 . . ?
C141 C142 C128 112.0(19) . . ?
H14E C142 H14F 107.9 . . ?
C128 C142 H14E 109.3 . . ?
C128 C142 H14F 109.1 . . ?
N7 C85 H85A 107.5 . . ?
N7 C85 H85B 107.9 . . ?
H85A C85 H85B 107.1 . . ?
C86 C85 N7 118.2(18) . . ?
C86 C85 H85A 107.9 . . ?
C86 C85 H85B 107.8 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.4 . . ?
N3 C21 C22 114.8(18) . . ?
N3 C21 H21A 108.6 . . ?
N3 C21 H21B 108.6 . . ?
H21A C21 H21B 107.5 . . ?
C46 C47 H47A 107.7 . . ?
C46 C47 H47B 107.6 . . ?
C48 C47 C46 118.6(19) . . ?
C48 C47 H47A 107.6 . . ?
C48 C47 H47B 107.8 . . ?
H47A C47 H47B 107.0 . . ?
C67 C66 C65 106(2) . . ?
C67 C66 H66A 110.7 . . ?
C67 C66 H66B 110.3 . . ?
C65 C66 H66A 110.5 . . ?
C65 C66 H66B 110.5 . . ?
H66A C66 H66B 108.6 . . ?
N7 C81 H81 105(9) . . ?
C82 C81 N7 111.7(15) . . ?
C82 C81 H81 113(8) . . ?
C18 C1C H1CA 109.6 . . ?
C18 C1C H1CB 109.4 . . ?
C20 C1C C18 111.0(19) . . ?
C20 C1C H1CA 109.4 . . ?
C20 C1C H1CB 109.4 . . ?
H1CA C1C H1CB 108.0 . . ?
C87 C86 H86A 108.6 . . ?
C87 C86 H86B 108.9 . . ?
C85 C86 C87 113.5(19) . . ?
C85 C86 H86A 109.0 . . ?
C85 C86 H86B 109.0 . . ?
H86A C86 H86B 107.7 . . ?
C24 C23 C22 108(2) . . ?
C24 C23 H23A 110.3 . . ?
C24 C23 H23B 109.8 . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
N7 C77 C78 112.1(16) . . ?
N7 C77 H77A 109.0 . . ?
N7 C77 H77B 109.4 . . ?
C78 C77 H77A 109.1 . . ?
C78 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C131 C132 H13P 109.5 . . ?
C131 C132 H13Q 109.2 . . ?
C131 C132 H13R 109.7 . . ?
H13P C132 H13Q 109.5 . . ?
H13P C132 H13R 109.5 . . ?
H13Q C132 H13R 109.5 . . ?
C142 C128 H12W 109.4 . . ?
C142 C128 H12X 109.4 . . ?
C142 C128 H12Y 109.6 . . ?
H12W C128 H12X 109.5 . . ?
H12W C128 H12Y 109.5 . . ?
H12X C128 H12Y 109.5 . . ?
C115 C116 H11T 109.3 . . ?
C115 C116 H11U 109.6 . . ?
C115 C116 H11V 109.5 . . ?
H11T C116 H11U 109.5 . . ?
H11T C116 H11V 109.5 . . ?
H11U C116 H11V 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.6 . . ?
C51 C52 H52C 109.3 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C9 C10 H10A 111.3 . . ?
C9 C10 H10B 107.3 . . ?
C9 C10 H10C 109.8 . . ?
H10A C10 H10B 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

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
C5 C4 C3 N1 -46.4(14) . . . . ?
C5 C4 C3 C2 -161.6(12) . . . . ?
C5 C4 C3 C1 75.7(15) . . . . ?
N2 C8 C9 C10 41(3) . . . . ?
N2 C8 C6 O27 68(2) . . . . ?
N2 C8 C7 O26 -75(2) . . . . ?
C112 C111 C110 C109 176(2) . . . . ?
C95 C94 C93 N8 179.5(18) . . . . ?
C62 C61 N6 C69 169.6(16) . . . . ?
C62 C61 N6 C57 46(2) . . . . ?
C62 C61 N6 C65 -70(2) . . . . ?
O43 Mo9 O33 Mo8 66.7(10) . . . . ?
N10 C129 C130 C131 156.4(19) . . . . ?
C140 C141 C142 C128 -177(2) . . . . ?
C140 N10 C129 C130 61(3) . . . . ?
C140 N10 C124 C125 -60(2) . . . . ?
C140 N10 C133 C134 180(2) . . . . ?
C50 C49 N5 C45 -61(3) . . . . ?
C50 C49 N5 C41 -171(2) . . . . ?
C50 C49 N5 C53 62(3) . . . . ?
C44 C43 C42 C41 177.9(19) . . . . ?
C9 C8 C6 O27 -178.5(17) . . . . ?
C9 C8 C7 O26 169.7(16) . . . . ?
C63 C62 C61 N6 172(2) . . . . ?
N7 C85 C86 C87 172.2(19) . . . . ?
C11 C122 C123 N3 -179.3(16) . . . . ?
C69 C70 C71 C72 168.3(19) . . . . ?
C69 N6 C65 C66 60(3) . . . . ?
C46 C45 N5 C49 -28(3) . . . . ?
C46 C45 N5 C41 87.0(18) . . . . ?
C46 C45 N5 C53 -153.1(16) . . . . ?
C33 C34 C35 C36 171(2) . . . . ?
C33 N4 C29 C30 -54(3) . . . . ?
C34 C33 N4 C37 53(3) . . . . ?
C34 C33 N4 C121 174(2) . . . . ?
C34 C33 N4 C29 -65(3) . . . . ?
Mo8 O26 C7 C8 -173.1(13) . . . . ?
O15 Mo2 O8 Mo3 -66.6(10) . . . . ?
N9 C109 C110 C111 179.3(18) . . . . ?
N9 C105 C106 C107 168(2) . . . . ?
C70 C69 N6 C61 164.7(18) . . . . ?
C70 C69 N6 C57 -73(2) . . . . ?
C70 C69 N6 C65 45(2) . . . . ?
C60 C59 C58 C57 78(3) . . . . ?
C75 C74 C73 N7 -167.1(17) . . . . ?
C98 C97 N8 C101 -40(2) . . . . ?
C98 C97 N8 C89 -164.6(16) . . . . ?
C98 C97 N8 C93 81.2(17) . . . . ?
C104 C103 C102 C101 -178(2) . . . . ?
C61 C62 C63 C64 -74(2) . . . . ?
C61 N6 C65 C66 -56(3) . . . . ?
C26 C121 N4 C33 -174.6(19) . . . . ?
C26 C121 N4 C37 -56(2) . . . . ?
C26 C121 N4 C29 65(2) . . . . ?
Mo2 O2 C2 C3 -69.2(19) . . . . ?
C16 C15 C17 C13 -177.5(18) . . . . ?
C109 N9 C105 C106 58(3) . . . . ?
C109 N9 C113 C114 -56(3) . . . . ?
C109 N9 C117 C118 -175.1(18) . . . . ?
C43 C42 C41 N5 175(3) . . . . ?
C99 C98 C97 N8 162.6(11) . . . . ?
C31 C30 C29 N4 176.1(18) . . . . ?
O2 Mo2 O8 Mo3 18.7(7) . . . . ?
O2 C2 C3 N1 74.3(17) . . . . ?
O2 C2 C3 C1 -54.2(19) . . . . ?
O2 C2 C3 C4 -173.7(13) . . . . ?
C105 N9 C109 C110 63(3) . . . . ?
C105 N9 C113 C114 -177(2) . . . . ?
C105 N9 C117 C118 -55(3) . . . . ?
C108 C107 C106 C105 -78(3) . . . . ?
C83 C82 C81 N7 -166.7(17) . . . . ?
C37 N4 C29 C30 -172(2) . . . . ?
C129 N10 C140 C141 62(3) . . . . ?
C129 N10 C124 C125 174.4(19) . . . . ?
C129 N10 C133 C134 -58(2) . . . . ?
C96 C95 C94 C93 -179.5(17) . . . . ?
Mo11 O27 C6 C8 179.8(11) . . . . ?
C119 C118 C117 N9 -170(2) . . . . ?
C97 C98 C99 C100 60.7(18) . . . . ?
C94 C93 N8 C101 -175(2) . . . . ?
C94 C93 N8 C97 50(3) . . . . ?
C94 C93 N8 C89 -60(3) . . . . ?
C121 C26 C27 C28 -179.3(19) . . . . ?
C121 N4 C29 C30 64(3) . . . . ?
C45 C46 C47 C48 168.9(16) . . . . ?
C45 N5 C41 C42 72(2) . . . . ?
C45 N5 C53 C54 -176.5(18) . . . . ?
C51 C50 C49 N5 -172(2) . . . . ?
O3 Mo5 O10 Mo4 -19.2(7) . . . . ?
Mo10 O27 C6 C8 -69(2) . . . . ?
C57 N6 C65 C66 -177(2) . . . . ?
C90 C89 N8 C101 60(3) . . . . ?
C90 C89 N8 C97 -164.2(17) . . . . ?
C90 C89 N8 C93 -54(3) . . . . ?
C120 C119 C118 C117 70(3) . . . . ?
C68 C67 C66 C65 -172(2) . . . . ?
C115 C114 C113 N9 163(2) . . . . ?
O26 Mo9 O33 Mo8 -19.0(8) . . . . ?
C113 C114 C115 C116 179.5(18) . . . . ?
C113 N9 C109 C110 -56(3) . . . . ?
C113 N9 C105 C106 -180(2) . . . . ?
C113 N9 C117 C118 63(3) . . . . ?
C55 C54 C53 N5 176(2) . . . . ?
C88 C87 C86 C85 179(2) . . . . ?
C38 C37 N4 C33 61(2) . . . . ?
C38 C37 N4 C121 -57(2) . . . . ?
C38 C37 N4 C29 -180.0(16) . . . . ?
C32 C31 C30 C29 -179(2) . . . . ?
C89 C90 C91 C92 -177.1(18) . . . . ?
C49 C50 C51 C52 -74(3) . . . . ?
C49 N5 C41 C42 -164(2) . . . . ?
C49 N5 C53 C54 53(3) . . . . ?
C84 C83 C82 C81 70.1(17) . . . . ?
C40 C39 C38 C37 175.8(17) . . . . ?
Mo3 O2 C2 C3 176.8(10) . . . . ?
O0AA Mo5 O10 Mo4 -55.1(16) . . . . ?
Mo9 O26 C7 C8 77.3(19) . . . . ?
C102 C101 N8 C97 -49(2) . . . . ?
C102 C101 N8 C89 74(2) . . . . ?
C102 C101 N8 C93 -169.5(16) . . . . ?
Cr2 O26 C7 C8 -54(2) . . . . ?
Cr2 O27 C6 C8 67.0(16) . . . . ?
Cr1 O2 C2 C3 61.5(17) . . . . ?
O7 Mo1 O12 Mo6 -55.0(17) . . . . ?
O7 Mo2 O8 Mo3 54.2(15) . . . . ?
N6 C69 C70 C71 174.1(17) . . . . ?
N6 C57 C58 C59 -172(2) . . . . ?
N6 C65 C66 C67 -165(2) . . . . ?
N4 C33 C34 C35 -169(2) . . . . ?
N4 C37 C38 C39 -180(2) . . . . ?
O16 Mo2 O8 Mo3 -174.2(9) . . . . ?
C58 C57 N6 C69 -52(2) . . . . ?
C58 C57 N6 C61 66(2) . . . . ?
C58 C57 N6 C65 -173.8(19) . . . . ?
O42 Mo9 O33 Mo8 176.1(9) . . . . ?
N3 C13 C17 C15 175.9(19) . . . . ?
C27 C26 C121 N4 174.2(19) . . . . ?
N8 C101 C102 C103 178.1(17) . . . . ?
O5 Mo5 O10 Mo4 -90.3(8) . . . . ?
C41 N5 C53 C54 -69(3) . . . . ?
O34 Mo9 O33 Mo8 -51.2(17) . . . . ?
C12 C11 C122 C123 175.5(19) . . . . ?
O21 Mo5 O10 Mo4 68.1(9) . . . . ?
O14 Mo1 O12 Mo6 174.4(10) . . . . ?
C53 C54 C55 C56 176(2) . . . . ?
C53 N5 C41 C42 -40(3) . . . . ?
C91 C90 C89 N8 -174(2) . . . . ?
C123 N3 C13 C17 64(2) . . . . ?
C123 N3 C1B C18 -65(2) . . . . ?
C123 N3 C21 C22 -175.8(17) . . . . ?
O29 Mo9 O33 Mo8 -88.2(9) . . . . ?
C135 C134 C133 N10 -171(2) . . . . ?
C13 N3 C123 C122 51(2) . . . . ?
C13 N3 C1B C18 177.5(17) . . . . ?
C13 N3 C21 C22 -57(2) . . . . ?
C73 C74 C75 C76 178.8(15) . . . . ?
C73 N7 C85 C86 49(2) . . . . ?
C73 N7 C81 C82 -164.2(17) . . . . ?
C73 N7 C77 C78 -59(2) . . . . ?
C124 N10 C140 C141 -63(2) . . . . ?
C124 N10 C129 C130 -175.7(17) . . . . ?
C124 N10 C133 C134 64(2) . . . . ?
C124 C125 C126 C127 178(2) . . . . ?
C126 C125 C124 N10 169(2) . . . . ?
C6 C8 C9 C10 -75(3) . . . . ?
C6 C8 C7 O26 45(2) . . . . ?
O1 Mo1 O12 Mo6 -20.2(8) . . . . ?
O1 C1 C3 N1 -75.7(17) . . . . ?
O1 C1 C3 C2 51.0(19) . . . . ?
O1 C1 C3 C4 166.9(13) . . . . ?
O6 Mo1 O12 Mo6 -90.7(10) . . . . ?
O6 Mo2 O8 Mo3 89.6(9) . . . . ?
C3 C1 O1 Mo1 70.2(18) . . . . ?
C3 C1 O1 Mo6 -176.6(10) . . . . ?
C3 C1 O1 Cr1 -58.2(16) . . . . ?
O13 Mo1 O12 Mo6 64.0(11) . . . . ?
C133 C134 C135 C136 -179(2) . . . . ?
C133 N10 C140 C141 -177(2) . . . . ?
C133 N10 C129 C130 -56(2) . . . . ?
C133 N10 C124 C125 53(3) . . . . ?
O22 Mo5 O10 Mo4 175.9(8) . . . . ?
C7 C8 C9 C10 159(2) . . . . ?
C7 C8 C6 O27 -53(2) . . . . ?
C79 C78 C77 N7 172.1(19) . . . . ?
C1B N3 C123 C122 -64(2) . . . . ?
C1B N3 C13 C17 -175.5(17) . . . . ?
C1B N3 C21 C22 61(2) . . . . ?
C1B C18 C1C C20 176.7(17) . . . . ?
C117 N9 C109 C110 -177(2) . . . . ?
C117 N9 C105 C106 -59(3) . . . . ?
C117 N9 C113 C114 62(3) . . . . ?
C142 C141 C140 N10 -168(2) . . . . ?
C85 N7 C73 C74 70.2(18) . . . . ?
C85 N7 C81 C82 -45(2) . . . . ?
C85 N7 C77 C78 175.0(18) . . . . ?
C21 C22 C23 C24 178(2) . . . . ?
C21 N3 C123 C122 172.0(18) . . . . ?
C21 N3 C13 C17 -53(2) . . . . ?
C21 N3 C1B C18 55(2) . . . . ?
C47 C46 C45 N5 157.3(18) . . . . ?
C81 N7 C73 C74 -174.5(16) . . . . ?
C81 N7 C85 C86 -62(3) . . . . ?
C81 N7 C77 C78 56(2) . . . . ?
C1C C18 C1B N3 -179.0(15) . . . . ?
C23 C22 C21 N3 173.7(18) . . . . ?
C77 N7 C73 C74 -53(2) . . . . ?
C77 N7 C85 C86 175(2) . . . . ?
C77 N7 C81 C82 74(2) . . . . ?
C77 C78 C79 C80 -179(2) . . . . ?
C132 C131 C130 C129 74(3) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 1422707'
_audit_update_record             
;
2015-09-07 deposited with the CCDC.
2015-12-16 downloaded from the CCDC.
;
_audit_creation_date             2015-08-12
_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         'C3 H10 Cr Mo6 O25, Br, 4(C16 H36 N), 3(H2 O)'
_chemical_formula_sum            'C67 H161 Br Cr Mo6 N4 O28'
_chemical_formula_weight         2178.5455
_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        'P 1 21 1'
_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                   16.5248(13)
_cell_length_b                   15.1876(6)
_cell_length_c                   18.3785(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.071(7)
_cell_angle_gamma                90.00
_cell_volume                     4605.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15938
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.5407
_exptl_absorpt_correction_T_min  0.4866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1923
_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  0.0297
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_limit_h_max       20
_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            28622
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.18
_diffrn_ambient_temperature      100
_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  'Bruker P4'
_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                13823
_reflns_number_total             17863
_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         0.700
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(13)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         17863
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.035
_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)+(0.0552P)²+18.7852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H2 of O2, H3 of O3, H15 of O15, H1AC of O1AA, All C(H,H)
  groups
 At 1.5 times of:
  All C(H,H,H) groups, H16 of O16, All O(H,H) groups
2. Restrained distances
 H9DB-H5AC
 2 with sigma of 0.02
 H9DB-H5AD
 2.1 with sigma of 0.01
 HB-H5AE
 2.1 with sigma of 0.01
 H3CA-H5AE
 2.1 with sigma of 0.01
 H9DB-H5AF
 2.1 with sigma of 0.01
 O15-H15
 0.8 with sigma of 0.01
 H7DA-H5AC
 2.1 with sigma of 0.01
 H0BA-HA
 2.1 with sigma of 0.01
 H6DA-H5AF
 2.1 with sigma of 0.01
 H9DB-H5AE
 2.1 with sigma of 0.01
 O16-C7
 1.41 with sigma of 0.01
3. Rigid bond restraints
 C2DA, C0EA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8CA, C9CA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6DA, C5EA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C0BA, C3EA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C9DA \\sim C2EA: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C9DA \\sim C2EA \\sim C6EA \\sim C7DA: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C0EA \\sim C2DA \\sim C9AA \\sim C6BA: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O5AA) = Uanis(O5AB)
Uanis(C9DA) = Uanis(C2EA)
5. Others
 Sof(O5AB)=Sof(H5AE)=Sof(H5AF)=1-FVAR(1)
 Sof(O5AA)=Sof(H5AC)=Sof(H5AD)=FVAR(1)
6.a Free rotating group:
 O(HA,HB), O5AA(H5AC,H5AD), O5AB(H5AE,H5AF)
6.b Ternary CH refined with riding coordinates:
 O2(H2), O3(H3), O1AA(H1AC), C7(H7)
6.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C4(H4A,H4B), C6(H6A,H6B), C10(H10A,H10B),
 C0AA(H0AA,H0AB), C9EA(H9EA,H9EB), C7EA(H7EA,H7EB), C16(H16A,H16B), C17(H17A,
 H17B), C1AA(H1AA,H1AB), C0FA(H0FA,H0FB), C4AA(H4AA,H4AB), C8(H8A,H8B), C9(H9A,
 H9B), C7AA(H7AA,H7AB), C2AA(H2AA,H2AB), C4BA(H4BA,H4BB), C1CA(H1CA,H1CB),
 C20(H20A,H20B), C1(H1A,H1B), C5BA(H5BA,H5BB), C0CA(H0CA,H0CB), C2CA(H2CA,H2CB),
  C9BA(H9BA,H9BB), C1BA(H1BA,H1BB), C5AA(H5AA,H5AB), C6BA(H6BA,H6BB), C2BA(H2BA,
 H2BB), C8AA(H8AA,H8AB), C9AA(H9AA,H9AB), C0BA(H0BA,H0BB), C14(H14A,H14B),
 C8BA(H8BA,H8BB), C3BA(H3BA,H3BB), C0DA(H0DA,H0DB), C1DA(H1DA,H1DB), C5CA(H5CA,
 H5CB), C2DA(H2DA,H2DB), C8DA(H8DA,H8DB), C8CA(H8CA,H8CB), C5DA(H5DA,H5DB),
 C3CA(H3CA,H3CB), C4CA(H4CA,H4CB), C6DA(H6DA,H6DB), C7DA(H7DA,H7DB), C5EA(H5EA,
 H5EB), C6EA(H6EA,H6EB), C3DA(H3DA,H3DB), C9DA(H9DA,H9DB)
6.d Idealised Me refined as rotating group:
 C6AA(H6AA,H6AB,H6AC), C5(H5A,H5B,H5C), C3AA(H3AA,H3AB,H3AC), C7BA(H7BA,H7BB,
 H7BC), C18(H18A,H18B,H18C), C6CA(H6CA,H6CB,H6CC), C7CA(H7CA,H7CB,H7CC),
 C9CA(H9CA,H9CB,H9CC), C4DA(H4DA,H4DB,H4DC), C19(H19A,H19B,H19C), C4EA(H4EA,
 H4EB,H4EC), C1EA(H1EA,H1EB,H1EC), C0EA(H0EA,H0EB,H0EC), C8EA(H8EA,H8EB,H8EC),
 C3EA(H3EA,H3EB,H3EC), C2EA(H2EA,H2EB,H2EC)
6.e Idealised tetrahedral OH refined as rotating group:
 O16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.82570(5) -0.16455(6) -0.41138(4) 0.0195(2) Uani 1 1 d . . . . .
Mo2 Mo -0.68490(5) -0.32236(6) -0.41247(4) 0.0203(2) Uani 1 1 d . . . . .
Mo3 Mo -0.80728(5) -0.16964(5) -0.08995(4) 0.01295(17) Uani 1 1 d . . . . .
Mo4 Mo -0.66625(4) -0.32852(5) -0.09301(4) 0.01318(17) Uani 1 1 d . . . . .
Mo5 Mo -0.88580(5) -0.08692(6) -0.24946(4) 0.01624(18) Uani 1 1 d . . . . .
Mo6 Mo -0.60491(5) -0.40554(6) -0.25317(4) 0.01873(19) Uani 1 1 d . . . . .
Cr Cr -0.74535(9) -0.24596(13) -0.25211(8) 0.0095(2) Uani 1 1 d . . . . .
Br Br -0.56934(6) -0.08139(8) -0.25897(5) 0.0282(2) Uani 1 1 d . . . . .
O1 O -0.7887(4) -0.2961(4) -0.1622(3) 0.0127(13) Uani 1 1 d . . . . .
O2 O -0.7391(4) -0.3608(4) -0.2977(3) 0.0161(14) Uani 1 1 d . . . . .
H2 H -0.7846 -0.4020 -0.2961 0.019 Uiso 1 1 calc R . . . .
O3 O -0.7052(4) -0.1997(4) -0.3446(3) 0.0157(14) Uani 1 1 d . . . . .
H3 H -0.6621 -0.1552 -0.3414 0.019 Uiso 1 1 calc R . . . .
O4 O -0.6640(4) -0.4213(4) -0.1637(3) 0.0178(14) Uani 1 1 d . . . . .
O5 O -0.8754(4) 0.0174(5) -0.2161(4) 0.0256(17) Uani 1 1 d . . . . .
O6 O -0.8559(4) -0.2264(4) -0.2964(3) 0.0134(14) Uani 1 1 d . . . . .
O7 O -0.7197(4) -0.3841(4) -0.0295(3) 0.0211(15) Uani 1 1 d . . . . .
O8 O -0.5671(4) -0.3277(5) -0.0585(4) 0.0219(15) Uani 1 1 d . . . . .
O9 O -0.8312(4) -0.0735(5) -0.3391(3) 0.0212(15) Uani 1 1 d . . . . .
O10 O -0.5055(4) -0.4061(6) -0.2202(4) 0.0313(18) Uani 1 1 d . . . . .
O11 O -0.7002(4) -0.4271(5) -0.4456(4) 0.0279(18) Uani 1 1 d . . . . .
O12 O -0.8981(4) -0.1537(4) -0.1598(3) 0.0173(14) Uani 1 1 d . . . . .
O13 O -0.7971(4) -0.0698(5) -0.0523(3) 0.0222(15) Uani 1 1 d . . . . .
O14 O -0.9861(4) -0.0956(5) -0.2806(4) 0.0249(16) Uani 1 1 d . . . . .
O15 O -0.7585(4) -0.1305(4) -0.2044(3) 0.0147(14) Uani 1 1 d D . . . .
H15 H -0.721(4) -0.095(5) -0.206(5) 0.018 Uiso 1 1 d DR . . . .
O17 O -0.5943(4) -0.3396(5) -0.3416(3) 0.0207(15) Uani 1 1 d . . . . .
O18 O -0.8575(4) -0.2306(5) -0.0278(3) 0.0198(15) Uani 1 1 d . . . . .
O19 O -0.7957(4) -0.2841(5) -0.4309(4) 0.0264(17) Uani 1 1 d . . . . .
O20 O -0.9265(4) -0.1741(5) -0.4424(4) 0.0305(18) Uani 1 1 d . . . . .
C11 C -0.8541(5) -0.3587(6) -0.1723(5) 0.0190(18) Uani 1 1 d . . . . .
H11A H -0.9014 -0.3358 -0.1496 0.023 Uiso 1 1 calc R . . . .
H11B H -0.8385 -0.4131 -0.1475 0.023 Uiso 1 1 calc R . . . .
C13 C -0.9138(5) -0.2981(6) -0.2939(5) 0.0196(19) Uani 1 1 d . . . . .
H13A H -0.9318 -0.3142 -0.3432 0.023 Uiso 1 1 calc R . . . .
H13B H -0.9608 -0.2783 -0.2689 0.023 Uiso 1 1 calc R . . . .
O0AA O -0.6966(4) -0.2097(4) -0.0740(3) 0.0125(13) Uani 1 1 d . . . . .
O1AA O -0.6357(4) -0.2710(4) -0.2066(3) 0.0138(14) Uani 1 1 d . . . . .
H1AC H -0.5947 -0.2245 -0.2076 0.017 Uiso 1 1 calc R . . . .
C7 C -0.8774(5) -0.3797(6) -0.2545(5) 0.0203(19) Uani 1 1 d D . . . .
H7 H -0.8311 -0.4030 -0.2795 0.024 Uiso 1 1 calc R . . . .
O2AA O -0.7775(5) -0.1100(5) -0.4784(4) 0.0294(18) Uani 1 1 d . . . . .
O3AA O -0.6346(5) -0.2699(5) -0.4790(4) 0.0297(19) Uani 1 1 d . . . . .
O4AA O -0.6213(5) -0.5067(5) -0.2877(4) 0.0298(18) Uani 1 1 d . . . . .
N1 N -0.4990(5) -0.0784(7) 0.0078(5) 0.031(2) Uani 1 1 d . . . . .
C4 C -1.0610(6) -0.0074(7) 0.0072(6) 0.029(2) Uani 1 1 d . . . . .
H4A H -1.0587 0.0426 0.0401 0.034 Uiso 1 1 calc R . . . .
H4B H -1.1108 -0.0390 0.0150 0.034 Uiso 1 1 calc R . . . .
C6 C -0.9850(6) 0.0763(7) -0.0859(5) 0.027(2) Uani 1 1 d . . . . .
H6A H -0.9405 0.0345 -0.0839 0.032 Uiso 1 1 calc R . . . .
H6B H -0.9895 0.1006 -0.1348 0.032 Uiso 1 1 calc R . . . .
C10 C -0.5699(7) -0.1102(8) 0.0493(6) 0.041(3) Uani 1 1 d . . . . .
H10A H -0.6141 -0.1229 0.0140 0.049 Uiso 1 1 calc R . . . .
H10B H -0.5543 -0.1655 0.0724 0.049 Uiso 1 1 calc R . . . .
C0AA C -1.1382(6) 0.0870(7) -0.0760(5) 0.028(2) Uani 1 1 d . . . . .
H0AA H -1.1306 0.1332 -0.0398 0.034 Uiso 1 1 calc R . . . .
H0AB H -1.1854 0.0532 -0.0639 0.034 Uiso 1 1 calc R . . . .
C9EA C -0.4843(6) -0.1429(7) -0.0538(6) 0.033(2) Uani 1 1 d . . . . .
H9EA H -0.5330 -0.1448 -0.0857 0.040 Uiso 1 1 calc R . . . .
H9EB H -0.4771 -0.2011 -0.0326 0.040 Uiso 1 1 calc R . . . .
N14 N -1.0645(5) 0.0268(5) -0.0709(4) 0.0246(18) Uani 1 1 d . . . . .
C7EA C -0.9898(7) -0.0677(9) 0.0273(7) 0.044(3) Uani 1 1 d . . . . .
H7EA H -0.9400 -0.0398 0.0139 0.053 Uiso 1 1 calc R . . . .
H7EB H -0.9959 -0.1222 0.0000 0.053 Uiso 1 1 calc R . . . .
C16 C -0.4116(6) -0.1246(7) -0.1012(6) 0.034(2) Uani 1 1 d . . . . .
H16A H -0.4224 -0.0722 -0.1303 0.041 Uiso 1 1 calc R . . . .
H16B H -0.3635 -0.1139 -0.0700 0.041 Uiso 1 1 calc R . . . .
C17 C -0.3967(7) -0.2011(7) -0.1507(6) 0.038(3) Uani 1 1 d . . . . .
H17A H -0.3618 -0.1821 -0.1885 0.045 Uiso 1 1 calc R . . . .
H17B H -0.4479 -0.2196 -0.1742 0.045 Uiso 1 1 calc R . . . .
N N -1.0445(6) 0.0857(7) -0.4289(5) 0.049(3) Uani 1 1 d . . . . .
C1AA C -1.1485(6) -0.1732(7) -0.1834(6) 0.033(2) Uani 1 1 d . . . . .
H1AA H -1.2029 -0.1957 -0.1940 0.040 Uiso 1 1 calc R . . . .
H1AB H -1.1284 -0.1512 -0.2286 0.040 Uiso 1 1 calc R . . . .
C0FA C -1.1525(6) -0.0968(7) -0.1291(6) 0.033(3) Uani 1 1 d . . . . .
H0FA H -1.1620 -0.1195 -0.0810 0.040 Uiso 1 1 calc R . . . .
H0FB H -1.1969 -0.0578 -0.1437 0.040 Uiso 1 1 calc R . . . .
C6AA C -0.2422(6) -0.0982(8) 0.0970(6) 0.039(3) Uani 1 1 d . . . . .
H6AA H -0.2387 -0.1338 0.0541 0.058 Uiso 1 1 calc GR . . . .
H6AB H -0.1923 -0.1023 0.1261 0.058 Uiso 1 1 calc GR . . . .
H6AC H -0.2517 -0.0380 0.0831 0.058 Uiso 1 1 calc GR . . . .
C5 C -1.0957(7) -0.2466(8) -0.1561(7) 0.045(3) Uani 1 1 d . . . . .
H5A H -1.0954 -0.2923 -0.1922 0.067 Uiso 1 1 calc GR . . . .
H5B H -1.1160 -0.2697 -0.1121 0.067 Uiso 1 1 calc GR . . . .
H5C H -1.0415 -0.2251 -0.1465 0.067 Uiso 1 1 calc GR . . . .
C4AA C -1.2348(7) 0.1845(9) -0.1492(6) 0.046(3) Uani 1 1 d . . . . .
H4AA H -1.2328 0.2199 -0.1052 0.055 Uiso 1 1 calc R . . . .
H4AB H -1.2367 0.2246 -0.1904 0.055 Uiso 1 1 calc R . . . .
C3AA C -0.3570(7) -0.2808(7) -0.1096(7) 0.040(3) Uani 1 1 d . . . . .
H3AA H -0.3452 -0.3261 -0.1439 0.060 Uiso 1 1 calc GR . . . .
H3AB H -0.3935 -0.3033 -0.0752 0.060 Uiso 1 1 calc GR . . . .
H3AC H -0.3076 -0.2622 -0.0842 0.060 Uiso 1 1 calc GR . . . .
C8 C -0.5971(6) 0.0178(7) -0.0759(6) 0.037(3) Uani 1 1 d . . . . .
H8A H -0.5948 -0.0258 -0.1142 0.044 Uiso 1 1 calc R . . . .
H8B H -0.6438 0.0050 -0.0479 0.044 Uiso 1 1 calc R . . . .
C9 C -0.5184(6) 0.0121(7) -0.0251(6) 0.033(2) Uani 1 1 d . . . . .
H9A H -0.4730 0.0305 -0.0527 0.040 Uiso 1 1 calc R . . . .
H9B H -0.5231 0.0538 0.0145 0.040 Uiso 1 1 calc R . . . .
C7AA C -0.9247(8) 0.2215(8) -0.2849(7) 0.048(3) Uani 1 1 d . . . . .
H7AA H -0.8832 0.1793 -0.2696 0.058 Uiso 1 1 calc R . . . .
H7AB H -0.9688 0.2163 -0.2524 0.058 Uiso 1 1 calc R . . . .
C2AA C -0.9842(8) -0.0883(9) 0.1089(6) 0.051(3) Uani 1 1 d . . . . .
H2AA H -0.9823 -0.0327 0.1349 0.061 Uiso 1 1 calc R . . . .
H2AB H -1.0340 -0.1176 0.1206 0.061 Uiso 1 1 calc R . . . .
C4BA C -1.0714(6) -0.0454(7) -0.1272(6) 0.030(2) Uani 1 1 d . . . . .
H4BA H -1.0272 -0.0867 -0.1178 0.036 Uiso 1 1 calc R . . . .
H4BB H -1.0649 -0.0198 -0.1749 0.036 Uiso 1 1 calc R . . . .
C1CA C -0.9658(6) 0.1492(7) -0.0327(6) 0.032(2) Uani 1 1 d . . . . .
H1CA H -0.9529 0.1250 0.0153 0.039 Uiso 1 1 calc R . . . .
H1CB H -1.0124 0.1877 -0.0298 0.039 Uiso 1 1 calc R . . . .
C20 C -1.1553(7) 0.1298(8) -0.1504(6) 0.040(3) Uani 1 1 d . . . . .
H20A H -1.1609 0.0847 -0.1877 0.049 Uiso 1 1 calc R . . . .
H20B H -1.1106 0.1679 -0.1617 0.049 Uiso 1 1 calc R . . . .
C1 C -1.1671(10) 0.1381(11) -0.3594(7) 0.070(5) Uani 1 1 d . . . . .
H1A H -1.1299 0.1485 -0.3177 0.083 Uiso 1 1 calc R . . . .
H1B H -1.1903 0.0799 -0.3543 0.083 Uiso 1 1 calc R . . . .
C5BA C -0.9849(8) 0.1059(7) -0.3658(6) 0.050(4) Uani 1 1 d . . . . .
H5BA H -0.9382 0.0677 -0.3691 0.060 Uiso 1 1 calc R . . . .
H5BB H -1.0101 0.0918 -0.3208 0.060 Uiso 1 1 calc R . . . .
C0CA C -0.3123(6) -0.1311(7) 0.1415(6) 0.033(2) Uani 1 1 d . . . . .
H0CA H -0.3240 -0.0874 0.1780 0.039 Uiso 1 1 calc R . . . .
H0CB H -0.2961 -0.1849 0.1666 0.039 Uiso 1 1 calc R . . . .
C2CA C -0.6742(8) -0.0901(12) 0.1435(9) 0.072(5) Uani 1 1 d . . . . .
H2CA H -0.7173 -0.1006 0.1066 0.086 Uiso 1 1 calc R . . . .
H2CB H -0.6584 -0.1469 0.1639 0.086 Uiso 1 1 calc R . . . .
C9BA C -0.4242(6) -0.0654(6) 0.0588(5) 0.030(2) Uani 1 1 d . . . . .
H9BA H -0.3825 -0.0373 0.0318 0.037 Uiso 1 1 calc R . . . .
H9BB H -0.4379 -0.0255 0.0975 0.037 Uiso 1 1 calc R . . . .
C1BA C -1.1328(8) -0.0442(10) -0.4771(8) 0.062(4) Uani 1 1 d . . . . .
H1BA H -1.1844 -0.0205 -0.4637 0.074 Uiso 1 1 calc R . . . .
H1BB H -1.1227 -0.0235 -0.5257 0.074 Uiso 1 1 calc R . . . .
C5AA C -0.6061(7) 0.1077(8) -0.1090(7) 0.047(3) Uani 1 1 d . . . . .
H5AA H -0.6525 0.1075 -0.1437 0.057 Uiso 1 1 calc R . . . .
H5AB H -0.6171 0.1496 -0.0709 0.057 Uiso 1 1 calc R . . . .
C6BA C -1.0058(10) 0.1004(10) -0.5025(7) 0.060(4) Uani 1 1 d . U . . .
H6BA H -0.9974 0.1632 -0.5087 0.072 Uiso 1 1 calc R . . . .
H6BB H -1.0441 0.0813 -0.5411 0.072 Uiso 1 1 calc R . . . .
C7BA C -0.8894(9) 0.3153(8) -0.2798(7) 0.057(4) Uani 1 1 d . . . . .
H7BA H -0.8381 0.3166 -0.3020 0.086 Uiso 1 1 calc GR . . . .
H7BB H -0.8819 0.3321 -0.2295 0.086 Uiso 1 1 calc GR . . . .
H7BC H -0.9260 0.3556 -0.3046 0.086 Uiso 1 1 calc GR . . . .
C2BA C -1.1206(10) 0.1416(10) -0.4291(7) 0.069(5) Uani 1 1 d . . . . .
H2BA H -1.1058 0.2023 -0.4378 0.082 Uiso 1 1 calc R . . . .
H2BB H -1.1568 0.1230 -0.4695 0.082 Uiso 1 1 calc R . . . .
C8AA C -1.0651(7) -0.0113(7) -0.4231(7) 0.044(3) Uani 1 1 d . . . . .
H8AA H -1.0810 -0.0230 -0.3740 0.053 Uiso 1 1 calc R . . . .
H8AB H -1.0165 -0.0453 -0.4304 0.053 Uiso 1 1 calc R . . . .
C9AA C -0.9240(10) 0.0528(10) -0.5121(9) 0.077(5) Uani 1 1 d . U . . .
H9AA H -0.8816 0.0845 -0.4846 0.093 Uiso 1 1 calc R . . . .
H9AB H -0.9271 -0.0058 -0.4915 0.093 Uiso 1 1 calc R . . . .
C0BA C -1.1363(12) -0.1396(11) -0.4770(11) 0.095(7) Uani 1 1 d . U . . .
H0BA H -1.1854 -0.1564 -0.5049 0.113 Uiso 1 1 calc DR . . . .
H0BB H -1.0911 -0.1605 -0.5038 0.113 Uiso 1 1 calc R . . . .
C14 C -0.8919(7) 0.2023(7) -0.0592(7) 0.044(3) Uani 1 1 d . . . . .
H14A H -0.9025 0.2171 -0.1102 0.053 Uiso 1 1 calc R . . . .
H14B H -0.8879 0.2571 -0.0322 0.053 Uiso 1 1 calc R . . . .
C8BA C -0.3897(7) -0.1487(7) 0.0928(6) 0.039(3) Uani 1 1 d . . . . .
H8BA H -0.3771 -0.1897 0.0546 0.047 Uiso 1 1 calc R . . . .
H8BB H -0.4301 -0.1758 0.1219 0.047 Uiso 1 1 calc R . . . .
C3BA C -0.9552(11) 0.2013(8) -0.3615(7) 0.070(5) Uani 1 1 d . . . . .
H3BA H -0.9121 0.2098 -0.3946 0.084 Uiso 1 1 calc R . . . .
H3BB H -0.9993 0.2408 -0.3759 0.084 Uiso 1 1 calc R . . . .
C18 C -1.3122(8) 0.1314(11) -0.1521(7) 0.059(4) Uani 1 1 d . . . . .
H18A H -1.3148 0.0955 -0.1951 0.089 Uiso 1 1 calc GR . . . .
H18B H -1.3578 0.1706 -0.1533 0.089 Uiso 1 1 calc GR . . . .
H18C H -1.3131 0.0945 -0.1098 0.089 Uiso 1 1 calc GR . . . .
N0AA N -0.4389(7) -0.4845(9) -0.4899(7) 0.060(4) Uani 1 1 d . . . . .
C0DA C -0.6018(8) -0.0524(9) 0.1057(7) 0.057(4) Uani 1 1 d . . . . .
H0DA H -0.6176 0.0033 0.0834 0.069 Uiso 1 1 calc R . . . .
H0DB H -0.5586 -0.0405 0.1423 0.069 Uiso 1 1 calc R . . . .
C6CA C -0.9180(9) -0.1411(11) 0.1371(9) 0.072(5) Uani 1 1 d . . . . .
H6CA H -0.9127 -0.1920 0.1068 0.109 Uiso 1 1 calc GR . . . .
H6CB H -0.9279 -0.1593 0.1858 0.109 Uiso 1 1 calc GR . . . .
H6CC H -0.8689 -0.1072 0.1375 0.109 Uiso 1 1 calc GR . . . .
C1DA C -1.2353(13) 0.2074(15) -0.3607(8) 0.110(8) Uani 1 1 d . . . . .
H1DA H -1.2673 0.2028 -0.4064 0.132 Uiso 1 1 calc R . . . .
H1DB H -1.2707 0.1954 -0.3215 0.132 Uiso 1 1 calc R . . . .
C7CA C -0.5349(10) 0.1370(11) -0.1461(9) 0.073(5) Uani 1 1 d . . . . .
H7CA H -0.5490 0.1868 -0.1764 0.109 Uiso 1 1 calc GR . . . .
H7CB H -0.5159 0.0900 -0.1757 0.109 Uiso 1 1 calc GR . . . .
H7CC H -0.4929 0.1535 -0.1106 0.109 Uiso 1 1 calc GR . . . .
C5CA C -0.3769(8) -0.4793(10) -0.5481(8) 0.061(4) Uani 1 1 d . . . . .
H5CA H -0.3236 -0.4875 -0.5244 0.073 Uiso 1 1 calc R . . . .
H5CB H -0.3865 -0.5284 -0.5812 0.073 Uiso 1 1 calc R . . . .
C2DA C -0.9007(13) 0.0449(17) -0.5894(11) 0.124(8) Uani 1 1 d . U . . .
H2DA H -0.8425 0.0403 -0.5931 0.149 Uiso 1 1 calc R . . . .
H2DB H -0.9218 0.0928 -0.6197 0.149 Uiso 1 1 calc R . . . .
C8DA C -0.4752(11) -0.5941(13) -0.3900(10) 0.097(6) Uani 1 1 d . . . . .
H8DA H -0.4524 -0.5586 -0.3501 0.116 Uiso 1 1 calc R . . . .
H8DB H -0.5321 -0.5789 -0.3972 0.116 Uiso 1 1 calc R . . . .
C8CA C -0.2954(11) -0.3950(13) -0.6379(11) 0.095(6) Uani 1 1 d . U . . .
H8CA H -0.2890 -0.4518 -0.6611 0.114 Uiso 1 1 calc R . . . .
H8CB H -0.2486 -0.3852 -0.6048 0.114 Uiso 1 1 calc R . . . .
C5DA C -0.5215(11) -0.4581(17) -0.5197(9) 0.115(8) Uani 1 1 d . . . . .
H5DA H -0.5591 -0.4666 -0.4815 0.138 Uiso 1 1 calc R . . . .
H5DB H -0.5203 -0.3955 -0.5302 0.138 Uiso 1 1 calc R . . . .
C3CA C -0.3751(10) -0.3961(12) -0.5930(10) 0.082(5) Uani 1 1 d . . . . .
H3CA H -0.3757 -0.3451 -0.5612 0.099 Uiso 1 1 calc DR . . . .
H3CB H -0.4227 -0.3936 -0.6262 0.099 Uiso 1 1 calc R . . . .
C4CA C -0.4320(10) -0.5708(13) -0.4594(10) 0.087(6) Uani 1 1 d . . . . .
H4CA H -0.3748 -0.5824 -0.4496 0.104 Uiso 1 1 calc R . . . .
H4CB H -0.4510 -0.6119 -0.4969 0.104 Uiso 1 1 calc R . . . .
C6DA C -0.5503(10) -0.4970(16) -0.5762(11) 0.123(8) Uani 1 1 d . U . . .
H6DA H -0.5510 -0.5590 -0.5634 0.147 Uiso 1 1 calc DR . . . .
H6DB H -0.5093 -0.4909 -0.6117 0.147 Uiso 1 1 calc R . . . .
C7DA C -0.4255(12) -0.4178(11) -0.4292(10) 0.088(6) Uani 1 1 d . U . . .
H7DA H -0.4397 -0.3600 -0.4484 0.105 Uiso 1 1 calc DR . . . .
H7DB H -0.4626 -0.4311 -0.3916 0.105 Uiso 1 1 calc R . . . .
C9CA C -0.2992(13) -0.3204(15) -0.6982(13) 0.122(7) Uani 1 1 d . U . . .
H9CA H -0.2452 -0.3051 -0.7104 0.183 Uiso 1 1 calc GR . . . .
H9CB H -0.3256 -0.2693 -0.6798 0.183 Uiso 1 1 calc GR . . . .
H9CC H -0.3291 -0.3414 -0.7410 0.183 Uiso 1 1 calc GR . . . .
C4DA C -0.8129(9) 0.1569(11) -0.0514(16) 0.142(12) Uani 1 1 d . . . . .
H4DA H -0.8049 0.1228 -0.0944 0.214 Uiso 1 1 calc GR . . . .
H4DB H -0.8122 0.1187 -0.0098 0.214 Uiso 1 1 calc GR . . . .
H4DC H -0.7704 0.1997 -0.0450 0.214 Uiso 1 1 calc GR . . . .
C19 C -1.2031(19) 0.2984(13) -0.3527(10) 0.155(12) Uani 1 1 d . . . . .
H19A H -1.1698 0.3115 -0.3925 0.233 Uiso 1 1 calc GR . . . .
H19B H -1.1713 0.3032 -0.3076 0.233 Uiso 1 1 calc GR . . . .
H19C H -1.2473 0.3394 -0.3527 0.233 Uiso 1 1 calc GR . . . .
C4EA C -0.6666(11) -0.5425(14) -0.6744(9) 0.094(6) Uani 1 1 d . . . . .
H4EA H -0.6317 -0.5465 -0.7144 0.141 Uiso 1 1 calc GR . . . .
H4EB H -0.7188 -0.5211 -0.6918 0.141 Uiso 1 1 calc GR . . . .
H4EC H -0.6725 -0.5997 -0.6531 0.141 Uiso 1 1 calc GR . . . .
C1EA C -0.7070(11) -0.0381(13) 0.2007(9) 0.090(6) Uani 1 1 d . . . . .
H1EA H -0.7296 0.0153 0.1804 0.135 Uiso 1 1 calc GR . . . .
H1EB H -0.6646 -0.0240 0.2366 0.135 Uiso 1 1 calc GR . . . .
H1EC H -0.7486 -0.0710 0.2231 0.135 Uiso 1 1 calc GR . . . .
C5EA C -0.6307(12) -0.4807(17) -0.6186(10) 0.108(7) Uani 1 1 d . U . . .
H5EA H -0.6710 -0.4731 -0.5826 0.130 Uiso 1 1 calc R . . . .
H5EB H -0.6257 -0.4243 -0.6427 0.130 Uiso 1 1 calc R . . . .
C0EA C -0.9450(18) -0.0437(16) -0.6065(13) 0.150(10) Uani 1 1 d . U . . .
H0EA H -0.9416 -0.0575 -0.6572 0.225 Uiso 1 1 calc GR . . . .
H0EB H -1.0009 -0.0385 -0.5953 0.225 Uiso 1 1 calc GR . . . .
H0EC H -0.9199 -0.0898 -0.5775 0.225 Uiso 1 1 calc GR . . . .
C6EA C -0.3441(14) -0.4131(16) -0.3953(9) 0.113(8) Uani 1 1 d . U . . .
H6EA H -0.3062 -0.3940 -0.4306 0.136 Uiso 1 1 calc R . . . .
H6EB H -0.3273 -0.4705 -0.3770 0.136 Uiso 1 1 calc R . . . .
C3DA C -0.4681(16) -0.6929(16) -0.3686(16) 0.151(12) Uani 1 1 d . . . . .
H3DA H -0.5007 -0.7271 -0.4039 0.181 Uiso 1 1 calc R . . . .
H3DB H -0.4121 -0.7110 -0.3723 0.181 Uiso 1 1 calc R . . . .
C9DA C -0.3459(19) -0.347(2) -0.3323(13) 0.210(12) Uani 1 1 d . U . . .
H9DA H -0.3897 -0.3593 -0.3008 0.252 Uiso 1 1 calc R . . . .
H9DB H -0.3516 -0.2867 -0.3503 0.252 Uiso 1 1 calc DR . . . .
C8EA C -0.4927(14) -0.7146(18) -0.2967(14) 0.143(9) Uani 1 1 d . . . . .
H8EA H -0.5005 -0.7770 -0.2932 0.215 Uiso 1 1 calc GR . . . .
H8EB H -0.5426 -0.6849 -0.2880 0.215 Uiso 1 1 calc GR . . . .
H8EC H -0.4516 -0.6962 -0.2611 0.215 Uiso 1 1 calc GR . . . .
C3EA C -1.1350(16) -0.187(2) -0.4112(14) 0.178(13) Uani 1 1 d . U . . .
H3EA H -1.1587 -0.2436 -0.4196 0.267 Uiso 1 1 calc GR . . . .
H3EB H -1.1655 -0.1550 -0.3766 0.267 Uiso 1 1 calc GR . . . .
H3EC H -1.0800 -0.1931 -0.3924 0.267 Uiso 1 1 calc GR . . . .
O O -0.6943(10) -0.6124(11) -0.4127(9) 0.139(6) Uani 1 1 d . . . . .
HA H -0.7037 -0.6361 -0.3721 0.208 Uiso 1 1 d DG . . . .
HB H -0.6435 -0.6100 -0.4173 0.208 Uiso 1 1 d DG . . . .
C2EA C -0.2500(18) -0.363(2) -0.2862(13) 0.210(12) Uani 1 1 d . U . . .
H2EA H -0.2340 -0.4232 -0.2909 0.315 Uiso 1 1 calc GR . . . .
H2EB H -0.2535 -0.3486 -0.2355 0.315 Uiso 1 1 calc GR . . . .
H2EC H -0.2107 -0.3253 -0.3071 0.315 Uiso 1 1 calc GR . . . .
O5AA O -0.4625(14) -0.2233(12) -0.3730(11) 0.101(5) Uani 0.605(14) 1 d . . P A
1
H5AC H -0.4370 -0.2282 -0.4123 0.152 Uiso 0.605(14) 1 d DG . P A 1
H5AD H -0.4783 -0.2738 -0.3592 0.152 Uiso 0.605(14) 1 d DG . P A 1
O5AB O -0.3701(19) -0.2578(17) -0.4763(16) 0.101(5) Uani 0.395(14) 1 d . . P A
2
H5AE H -0.3241 -0.2767 -0.4618 0.152 Uiso 0.395(14) 1 d DG . P A 2
H5AF H -0.4048 -0.2996 -0.4738 0.152 Uiso 0.395(14) 1 d DG . P A 2
O16 O -0.9439(5) -0.4421(6) -0.2562(5) 0.050(2) Uani 1 1 d D . . . .
H16 H -0.9301 -0.4863 -0.2330 0.075 Uiso 1 1 calc 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 O3 2.344(6) . ?
Mo1 O6 2.389(6) . ?
Mo1 O9 1.923(7) . ?
Mo1 O19 1.921(7) . ?
Mo1 O20 1.737(7) . ?
Mo1 O2AA 1.716(7) . ?
Mo2 O2 2.408(6) . ?
Mo2 O3 2.277(7) . ?
Mo2 O11 1.717(8) . ?
Mo2 O17 1.949(7) . ?
Mo2 O19 1.934(7) . ?
Mo2 O3AA 1.712(7) . ?
Mo3 O1 2.365(6) . ?
Mo3 O12 1.937(6) . ?
Mo3 O13 1.672(7) . ?
Mo3 O15 2.368(6) . ?
Mo3 O18 1.718(6) . ?
Mo3 O0AA 1.936(6) . ?
Mo4 O1 2.383(6) . ?
Mo4 O4 1.919(7) . ?
Mo4 O7 1.721(6) . ?
Mo4 O8 1.725(6) . ?
Mo4 O0AA 1.910(6) . ?
Mo4 O1AA 2.342(6) . ?
Mo5 O5 1.705(7) . ?
Mo5 O6 2.349(6) . ?
Mo5 O9 1.931(6) . ?
Mo5 O12 1.955(6) . ?
Mo5 O14 1.729(7) . ?
Mo5 O15 2.316(6) . ?
Mo6 O2 2.419(6) . ?
Mo6 O4 1.971(6) . ?
Mo6 O10 1.721(7) . ?
Mo6 O17 1.924(7) . ?
Mo6 O1AA 2.284(6) . ?
Mo6 O4AA 1.680(8) . ?
Cr O1 1.987(6) . ?
Cr O2 1.940(7) . ?
Cr O3 1.986(6) . ?
Cr O6 1.982(6) . ?
Cr O15 1.977(6) . ?
Cr O1AA 1.991(6) . ?
O1 C11 1.444(10) . ?
O2 H2 0.9800 . ?
O3 H3 0.9800 . ?
O6 C13 1.452(10) . ?
O15 H15 0.826(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C7 1.572(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C7 1.542(12) . ?
O1AA H1AC 0.9800 . ?
C7 H7 0.9800 . ?
C7 O16 1.450(9) . ?
N1 C10 1.510(14) . ?
N1 C9EA 1.526(13) . ?
N1 C9 1.530(15) . ?
N1 C9BA 1.524(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N14 1.525(12) . ?
C4 C7EA 1.521(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N14 1.551(11) . ?
C6 C1CA 1.500(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C0DA 1.478(16) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA N14 1.521(12) . ?
C0AA C20 1.526(14) . ?
C9EA H9EA 0.9700 . ?
C9EA H9EB 0.9700 . ?
C9EA C16 1.547(15) . ?
N14 C4BA 1.508(12) . ?
C7EA H7EA 0.9700 . ?
C7EA H7EB 0.9700 . ?
C7EA C2AA 1.530(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.503(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C3AA 1.554(15) . ?
N C5BA 1.513(13) . ?
N C6BA 1.542(18) . ?
N C2BA 1.518(17) . ?
N C8AA 1.517(15) . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C0FA 1.534(13) . ?
C1AA C5 1.487(15) . ?
C0FA H0FA 0.9700 . ?
C0FA H0FB 0.9700 . ?
C0FA C4BA 1.551(13) . ?
C6AA H6AA 0.9601 . ?
C6AA H6AB 0.9601 . ?
C6AA H6AC 0.9601 . ?
C6AA C0CA 1.537(14) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4AA H4AA 0.9700 . ?
C4AA H4AB 0.9700 . ?
C4AA C20 1.556(16) . ?
C4AA C18 1.509(18) . ?
C3AA H3AA 0.9601 . ?
C3AA H3AB 0.9601 . ?
C3AA H3AC 0.9601 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.561(13) . ?
C8 C5AA 1.498(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C7AA H7AA 0.9700 . ?
C7AA H7AB 0.9700 . ?
C7AA C7BA 1.540(17) . ?
C7AA C3BA 1.502(17) . ?
C2AA H2AA 0.9700 . ?
C2AA H2AB 0.9700 . ?
C2AA C6CA 1.431(17) . ?
C4BA H4BA 0.9700 . ?
C4BA H4BB 0.9700 . ?
C1CA H1CA 0.9700 . ?
C1CA H1CB 0.9700 . ?
C1CA C14 1.564(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2BA 1.53(2) . ?
C1 C1DA 1.54(2) . ?
C5BA H5BA 0.9700 . ?
C5BA H5BB 0.9700 . ?
C5BA C3BA 1.530(16) . ?
C0CA H0CA 0.9700 . ?
C0CA H0CB 0.9700 . ?
C0CA C8BA 1.543(14) . ?
C2CA H2CA 0.9700 . ?
C2CA H2CB 0.9700 . ?
C2CA C0DA 1.526(17) . ?
C2CA C1EA 1.44(2) . ?
C9BA H9BA 0.9700 . ?
C9BA H9BB 0.9700 . ?
C9BA C8BA 1.509(15) . ?
C1BA H1BA 0.9700 . ?
C1BA H1BB 0.9700 . ?
C1BA C8AA 1.539(15) . ?
C1BA C0BA 1.45(2) . ?
C5AA H5AA 0.9700 . ?
C5AA H5AB 0.9700 . ?
C5AA C7CA 1.461(19) . ?
C6BA H6BA 0.9700 . ?
C6BA H6BB 0.9700 . ?
C6BA C9AA 1.55(2) . ?
C7BA H7BA 0.9600 . ?
C7BA H7BB 0.9600 . ?
C7BA H7BC 0.9600 . ?
C2BA H2BA 0.9700 . ?
C2BA H2BB 0.9700 . ?
C8AA H8AA 0.9700 . ?
C8AA H8AB 0.9700 . ?
C9AA H9AA 0.9700 . ?
C9AA H9AB 0.9700 . ?
C9AA C2DA 1.50(3) . ?
C0BA H0BA 0.9700 . ?
C0BA H0BB 0.9700 . ?
C0BA C3EA 1.40(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C4DA 1.475(19) . ?
C8BA H8BA 0.9700 . ?
C8BA H8BB 0.9700 . ?
C3BA H3BA 0.9700 . ?
C3BA H3BB 0.9700 . ?
C18 H18A 0.9601 . ?
C18 H18B 0.9601 . ?
C18 H18C 0.9601 . ?
N0AA C5CA 1.521(17) . ?
N0AA C5DA 1.50(2) . ?
N0AA C4CA 1.43(2) . ?
N0AA C7DA 1.515(17) . ?
C0DA H0DA 0.9700 . ?
C0DA H0DB 0.9700 . ?
C6CA H6CA 0.9601 . ?
C6CA H6CB 0.9601 . ?
C6CA H6CC 0.9601 . ?
C1DA H1DA 0.9700 . ?
C1DA H1DB 0.9700 . ?
C1DA C19 1.49(3) . ?
C7CA H7CA 0.9601 . ?
C7CA H7CB 0.9601 . ?
C7CA H7CC 0.9601 . ?
C5CA H5CA 0.9700 . ?
C5CA H5CB 0.9700 . ?
C5CA C3CA 1.51(2) . ?
C2DA H2DA 0.9700 . ?
C2DA H2DB 0.9700 . ?
C2DA C0EA 1.56(3) . ?
C8DA H8DA 0.9700 . ?
C8DA H8DB 0.9700 . ?
C8DA C4CA 1.53(2) . ?
C8DA C3DA 1.56(3) . ?
C8CA H8CA 0.9700 . ?
C8CA H8CB 0.9700 . ?
C8CA C3CA 1.59(2) . ?
C8CA C9CA 1.58(3) . ?
C5DA H5DA 0.9700 . ?
C5DA H5DB 0.9700 . ?
C5DA C6DA 1.27(2) . ?
C3CA H3CA 0.9700 . ?
C3CA H3CB 0.9700 . ?
C4CA H4CA 0.9700 . ?
C4CA H4CB 0.9700 . ?
C6DA H6DA 0.9700 . ?
C6DA H6DB 0.9700 . ?
C6DA C5EA 1.52(2) . ?
C7DA H7DA 0.9700 . ?
C7DA H7DB 0.9700 . ?
C7DA C6EA 1.45(3) . ?
C9CA H9CA 0.9605 . ?
C9CA H9CB 0.9606 . ?
C9CA H9CC 0.9606 . ?
C4DA H4DA 0.9619 . ?
C4DA H4DB 0.9617 . ?
C4DA H4DC 0.9617 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C4EA H4EA 0.9600 . ?
C4EA H4EB 0.9600 . ?
C4EA H4EC 0.9600 . ?
C4EA C5EA 1.49(3) . ?
C1EA H1EA 0.9603 . ?
C1EA H1EB 0.9603 . ?
C1EA H1EC 0.9603 . ?
C5EA H5EA 0.9700 . ?
C5EA H5EB 0.9700 . ?
C0EA H0EA 0.9600 . ?
C0EA H0EB 0.9600 . ?
C0EA H0EC 0.9600 . ?
C6EA H6EA 0.9700 . ?
C6EA H6EB 0.9700 . ?
C6EA C9DA 1.54(3) . ?
C3DA H3DA 0.9700 . ?
C3DA H3DB 0.9700 . ?
C3DA C8EA 1.44(3) . ?
C9DA H9DA 0.9700 . ?
C9DA H9DB 0.9700 . ?
C9DA C2EA 1.77(4) . ?
C8EA H8EA 0.9600 . ?
C8EA H8EB 0.9600 . ?
C8EA H8EC 0.9600 . ?
C3EA H3EA 0.9610 . ?
C3EA H3EB 0.9610 . ?
C3EA H3EC 0.9611 . ?
O HA 0.8500 . ?
O HB 0.8498 . ?
C2EA H2EA 0.9646 . ?
C2EA H2EB 0.9647 . ?
C2EA H2EC 0.9655 . ?
O5AA H5AC 0.8597 . ?
O5AA H5AD 0.8526 . ?
O5AB H5AE 0.8434 . ?
O5AB H5AF 0.8580 . ?
O16 H16 0.8203 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mo1 O6 70.1(2) . . ?
O9 Mo1 O3 82.7(2) . . ?
O9 Mo1 O6 69.6(2) . . ?
O19 Mo1 O3 70.3(3) . . ?
O19 Mo1 O6 82.1(3) . . ?
O19 Mo1 O9 146.2(3) . . ?
O20 Mo1 O3 157.8(3) . . ?
O20 Mo1 O6 90.9(3) . . ?
O20 Mo1 O9 101.9(3) . . ?
O20 Mo1 O19 96.4(3) . . ?
O2AA Mo1 O3 94.1(3) . . ?
O2AA Mo1 O6 162.2(3) . . ?
O2AA Mo1 O9 100.9(3) . . ?
O2AA Mo1 O19 100.8(3) . . ?
O2AA Mo1 O20 106.1(3) . . ?
O3 Mo2 O2 69.3(2) . . ?
O11 Mo2 O2 91.8(3) . . ?
O11 Mo2 O3 158.3(3) . . ?
O11 Mo2 O17 101.9(3) . . ?
O11 Mo2 O19 95.5(3) . . ?
O17 Mo2 O2 71.9(2) . . ?
O17 Mo2 O3 82.8(3) . . ?
O19 Mo2 O2 80.4(3) . . ?
O19 Mo2 O3 71.6(3) . . ?
O19 Mo2 O17 147.5(3) . . ?
O3AA Mo2 O2 163.1(3) . . ?
O3AA Mo2 O3 95.8(3) . . ?
O3AA Mo2 O11 104.2(3) . . ?
O3AA Mo2 O17 99.0(3) . . ?
O3AA Mo2 O19 103.1(3) . . ?
O12 Mo3 O1 81.3(3) . . ?
O12 Mo3 O15 70.7(2) . . ?
O12 Mo3 O0AA 146.3(3) . . ?
O13 Mo3 O1 163.0(3) . . ?
O13 Mo3 O12 102.5(3) . . ?
O13 Mo3 O15 96.2(3) . . ?
O13 Mo3 O18 104.8(3) . . ?
O13 Mo3 O0AA 98.6(3) . . ?
O15 Mo3 O1 69.2(2) . . ?
O18 Mo3 O1 91.0(3) . . ?
O18 Mo3 O12 97.0(3) . . ?
O18 Mo3 O15 157.7(3) . . ?
O18 Mo3 O0AA 102.5(3) . . ?
O0AA Mo3 O1 71.3(2) . . ?
O0AA Mo3 O15 81.3(2) . . ?
O4 Mo4 O1 80.6(2) . . ?
O4 Mo4 O1AA 70.0(3) . . ?
O7 Mo4 O1 90.7(3) . . ?
O7 Mo4 O4 97.4(3) . . ?
O7 Mo4 O8 105.4(3) . . ?
O7 Mo4 O0AA 100.9(3) . . ?
O7 Mo4 O1AA 158.4(3) . . ?
O8 Mo4 O1 163.2(3) . . ?
O8 Mo4 O4 101.6(3) . . ?
O8 Mo4 O0AA 100.3(3) . . ?
O8 Mo4 O1AA 94.5(3) . . ?
O0AA Mo4 O1 71.3(2) . . ?
O0AA Mo4 O4 146.4(3) . . ?
O0AA Mo4 O1AA 83.2(2) . . ?
O1AA Mo4 O1 70.4(2) . . ?
O5 Mo5 O6 162.0(3) . . ?
O5 Mo5 O9 99.6(3) . . ?
O5 Mo5 O12 101.0(3) . . ?
O5 Mo5 O14 105.5(3) . . ?
O5 Mo5 O15 93.7(3) . . ?
O9 Mo5 O6 70.4(3) . . ?
O9 Mo5 O12 148.1(3) . . ?
O9 Mo5 O15 83.0(2) . . ?
O12 Mo5 O6 82.9(3) . . ?
O12 Mo5 O15 71.6(2) . . ?
O14 Mo5 O6 91.5(3) . . ?
O14 Mo5 O9 102.1(3) . . ?
O14 Mo5 O12 95.6(3) . . ?
O14 Mo5 O15 158.9(3) . . ?
O15 Mo5 O6 70.7(2) . . ?
O4 Mo6 O2 80.2(2) . . ?
O4 Mo6 O1AA 70.5(3) . . ?
O10 Mo6 O2 164.0(3) . . ?
O10 Mo6 O4 102.2(3) . . ?
O10 Mo6 O17 99.9(3) . . ?
O10 Mo6 O1AA 95.8(3) . . ?
O17 Mo6 O2 72.0(2) . . ?
O17 Mo6 O4 147.0(3) . . ?
O17 Mo6 O1AA 83.3(3) . . ?
O1AA Mo6 O2 69.9(2) . . ?
O4AA Mo6 O2 90.2(3) . . ?
O4AA Mo6 O4 97.3(3) . . ?
O4AA Mo6 O10 105.1(4) . . ?
O4AA Mo6 O17 100.2(3) . . ?
O4AA Mo6 O1AA 157.8(3) . . ?
O1 Cr O1AA 86.4(3) . . ?
O2 Cr O1 92.5(3) . . ?
O2 Cr O3 85.5(3) . . ?
O2 Cr O6 91.6(3) . . ?
O2 Cr O15 176.6(3) . . ?
O2 Cr O1AA 86.6(3) . . ?
O3 Cr O1 177.4(3) . . ?
O3 Cr O1AA 95.1(3) . . ?
O6 Cr O1 92.0(3) . . ?
O6 Cr O3 86.5(3) . . ?
O6 Cr O1AA 177.5(3) . . ?
O15 Cr O1 85.3(3) . . ?
O15 Cr O3 96.6(3) . . ?
O15 Cr O6 85.9(3) . . ?
O15 Cr O1AA 95.8(3) . . ?
Mo3 O1 Mo4 90.0(2) . . ?
Cr O1 Mo3 102.6(3) . . ?
Cr O1 Mo4 100.9(3) . . ?
C11 O1 Mo3 119.2(5) . . ?
C11 O1 Mo4 122.7(5) . . ?
C11 O1 Cr 116.5(5) . . ?
Mo2 O2 Mo6 89.3(2) . . ?
Mo2 O2 H2 120.2 . . ?
Mo6 O2 H2 120.2 . . ?
Cr O2 Mo2 101.0(3) . . ?
Cr O2 Mo6 100.1(3) . . ?
Cr O2 H2 120.1 . . ?
Mo1 O3 H3 117.9 . . ?
Mo2 O3 Mo1 92.6(2) . . ?
Mo2 O3 H3 117.9 . . ?
Cr O3 Mo1 102.4(3) . . ?
Cr O3 Mo2 104.2(3) . . ?
Cr O3 H3 117.9 . . ?
Mo4 O4 Mo6 120.3(3) . . ?
Mo5 O6 Mo1 91.6(2) . . ?
Cr O6 Mo1 101.0(2) . . ?
Cr O6 Mo5 101.1(3) . . ?
C13 O6 Mo1 119.5(5) . . ?
C13 O6 Mo5 120.8(5) . . ?
C13 O6 Cr 117.9(5) . . ?
Mo1 O9 Mo5 123.7(4) . . ?
Mo3 O12 Mo5 120.7(3) . . ?
Mo3 O15 H15 119(6) . . ?
Mo5 O15 Mo3 92.5(2) . . ?
Mo5 O15 H15 119(7) . . ?
Cr O15 Mo3 102.8(3) . . ?
Cr O15 Mo5 102.4(3) . . ?
Cr O15 H15 117(7) . . ?
Mo6 O17 Mo2 122.2(3) . . ?
Mo1 O19 Mo2 120.2(4) . . ?
O1 C11 H11A 108.8 . . ?
O1 C11 H11B 108.9 . . ?
O1 C11 C7 113.6(6) . . ?
H11A C11 H11B 107.7 . . ?
C7 C11 H11A 108.8 . . ?
C7 C11 H11B 108.9 . . ?
O6 C13 H13A 109.1 . . ?
O6 C13 H13B 109.2 . . ?
O6 C13 C7 112.2(7) . . ?
H13A C13 H13B 107.9 . . ?
C7 C13 H13A 109.2 . . ?
C7 C13 H13B 109.2 . . ?
Mo4 O0AA Mo3 121.6(3) . . ?
Mo4 O1AA H1AC 118.0 . . ?
Mo6 O1AA Mo4 93.6(2) . . ?
Mo6 O1AA H1AC 118.0 . . ?
Cr O1AA Mo4 102.2(3) . . ?
Cr O1AA Mo6 103.3(3) . . ?
Cr O1AA H1AC 117.9 . . ?
C11 C7 H7 111.3 . . ?
C13 C7 C11 111.0(7) . . ?
C13 C7 H7 111.5 . . ?
O16 C7 C11 107.4(7) . . ?
O16 C7 C13 103.9(7) . . ?
O16 C7 H7 111.4 . . ?
C10 N1 C9EA 109.1(8) . . ?
C10 N1 C9BA 110.9(9) . . ?
C9 N1 C10 109.6(9) . . ?
C9 N1 C9EA 108.8(8) . . ?
C9 N1 C9BA 105.8(8) . . ?
C9BA N1 C9EA 112.5(8) . . ?
H4A C4 H4B 107.5 . . ?
N14 C4 H4A 108.5 . . ?
N14 C4 H4B 108.6 . . ?
C7EA C4 H4A 108.4 . . ?
C7EA C4 H4B 108.6 . . ?
C7EA C4 N14 115.1(9) . . ?
H6A C6 H6B 107.7 . . ?
N14 C6 H6A 108.8 . . ?
N14 C6 H6B 109.0 . . ?
C1CA C6 H6A 108.9 . . ?
C1CA C6 H6B 109.1 . . ?
C1CA C6 N14 113.2(7) . . ?
N1 C10 H10A 107.8 . . ?
N1 C10 H10B 107.4 . . ?
H10A C10 H10B 107.1 . . ?
C0DA C10 N1 118.7(10) . . ?
C0DA C10 H10A 107.6 . . ?
C0DA C10 H10B 107.7 . . ?
H0AA C0AA H0AB 107.5 . . ?
N14 C0AA H0AA 108.4 . . ?
N14 C0AA H0AB 108.7 . . ?
N14 C0AA C20 114.9(8) . . ?
C20 C0AA H0AA 108.6 . . ?
C20 C0AA H0AB 108.5 . . ?
N1 C9EA H9EA 108.2 . . ?
N1 C9EA H9EB 107.6 . . ?
N1 C9EA C16 117.5(8) . . ?
H9EA C9EA H9EB 107.3 . . ?
C16 C9EA H9EA 108.1 . . ?
C16 C9EA H9EB 107.7 . . ?
C4 N14 C6 110.0(7) . . ?
C0AA N14 C4 104.7(7) . . ?
C0AA N14 C6 112.4(7) . . ?
C4BA N14 C4 113.3(8) . . ?
C4BA N14 C6 105.3(7) . . ?
C4BA N14 C0AA 111.4(7) . . ?
C4 C7EA H7EA 109.5 . . ?
C4 C7EA H7EB 109.2 . . ?
C4 C7EA C2AA 111.5(10) . . ?
H7EA C7EA H7EB 108.0 . . ?
C2AA C7EA H7EA 109.6 . . ?
C2AA C7EA H7EB 109.0 . . ?
C9EA C16 H16A 109.2 . . ?
C9EA C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C9EA 111.1(9) . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.5 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.0 . . ?
C16 C17 C3AA 112.7(9) . . ?
H17A C17 H17B 107.8 . . ?
C3AA C17 H17A 108.9 . . ?
C3AA C17 H17B 109.1 . . ?
C5BA N C6BA 111.1(10) . . ?
C5BA N C2BA 113.2(10) . . ?
C5BA N C8AA 106.4(8) . . ?
C2BA N C6BA 107.5(9) . . ?
C8AA N C6BA 108.0(10) . . ?
C8AA N C2BA 110.7(10) . . ?
H1AA C1AA H1AB 107.8 . . ?
C0FA C1AA H1AA 109.0 . . ?
C0FA C1AA H1AB 108.9 . . ?
C5 C1AA H1AA 109.0 . . ?
C5 C1AA H1AB 108.9 . . ?
C5 C1AA C0FA 113.1(9) . . ?
C1AA C0FA H0FA 109.7 . . ?
C1AA C0FA H0FB 110.1 . . ?
C1AA C0FA C4BA 109.2(8) . . ?
H0FA C0FA H0FB 108.3 . . ?
C4BA C0FA H0FA 109.8 . . ?
C4BA C0FA H0FB 109.8 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?
C0CA C6AA H6AA 109.6 . . ?
C0CA C6AA H6AB 109.6 . . ?
C0CA C6AA H6AC 109.3 . . ?
C1AA C5 H5A 109.5 . . ?
C1AA C5 H5B 109.4 . . ?
C1AA C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H4AA C4AA H4AB 107.5 . . ?
C20 C4AA H4AA 108.6 . . ?
C20 C4AA H4AB 108.4 . . ?
C18 C4AA H4AA 108.5 . . ?
C18 C4AA H4AB 108.2 . . ?
C18 C4AA C20 115.4(11) . . ?
C17 C3AA H3AA 109.6 . . ?
C17 C3AA H3AB 109.3 . . ?
C17 C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.3 . . ?
C5AA C8 H8A 109.5 . . ?
C5AA C8 H8B 109.6 . . ?
C5AA C8 C9 110.8(9) . . ?
N1 C9 C8 115.9(8) . . ?
N1 C9 H9A 108.3 . . ?
N1 C9 H9B 108.5 . . ?
C8 C9 H9A 108.2 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
H7AA C7AA H7AB 108.1 . . ?
C7BA C7AA H7AA 109.3 . . ?
C7BA C7AA H7AB 109.6 . . ?
C3BA C7AA H7AA 109.5 . . ?
C3BA C7AA H7AB 109.6 . . ?
C3BA C7AA C7BA 110.7(11) . . ?
C7EA C2AA H2AA 107.3 . . ?
C7EA C2AA H2AB 107.9 . . ?
H2AA C2AA H2AB 107.1 . . ?
C6CA C2AA C7EA 118.3(12) . . ?
C6CA C2AA H2AA 107.5 . . ?
C6CA C2AA H2AB 108.3 . . ?
N14 C4BA C0FA 114.5(8) . . ?
N14 C4BA H4BA 108.6 . . ?
N14 C4BA H4BB 108.9 . . ?
C0FA C4BA H4BA 108.5 . . ?
C0FA C4BA H4BB 108.6 . . ?
H4BA C4BA H4BB 107.6 . . ?
C6 C1CA H1CA 110.1 . . ?
C6 C1CA H1CB 109.9 . . ?
C6 C1CA C14 108.6(8) . . ?
H1CA C1CA H1CB 108.3 . . ?
C14 C1CA H1CA 110.0 . . ?
C14 C1CA H1CB 109.8 . . ?
C0AA C20 C4AA 109.3(8) . . ?
C0AA C20 H20A 109.8 . . ?
C0AA C20 H20B 109.8 . . ?
C4AA C20 H20A 109.9 . . ?
C4AA C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
H1A C1 H1B 107.9 . . ?
C2BA C1 H1A 109.3 . . ?
C2BA C1 H1B 109.6 . . ?
C2BA C1 C1DA 111.3(12) . . ?
C1DA C1 H1A 109.0 . . ?
C1DA C1 H1B 109.7 . . ?
N C5BA H5BA 108.4 . . ?
N C5BA H5BB 108.6 . . ?
N C5BA C3BA 115.1(9) . . ?
H5BA C5BA H5BB 107.5 . . ?
C3BA C5BA H5BA 108.2 . . ?
C3BA C5BA H5BB 108.7 . . ?
C6AA C0CA H0CA 109.4 . . ?
C6AA C0CA H0CB 109.1 . . ?
C6AA C0CA C8BA 111.9(9) . . ?
H0CA C0CA H0CB 107.9 . . ?
C8BA C0CA H0CA 109.5 . . ?
C8BA C0CA H0CB 109.0 . . ?
H2CA C2CA H2CB 107.3 . . ?
C0DA C2CA H2CA 108.1 . . ?
C0DA C2CA H2CB 108.0 . . ?
C1EA C2CA H2CA 108.0 . . ?
C1EA C2CA H2CB 107.8 . . ?
C1EA C2CA C0DA 117.4(14) . . ?
N1 C9BA H9BA 108.6 . . ?
N1 C9BA H9BB 108.7 . . ?
H9BA C9BA H9BB 107.5 . . ?
C8BA C9BA N1 114.9(8) . . ?
C8BA C9BA H9BA 108.4 . . ?
C8BA C9BA H9BB 108.5 . . ?
H1BA C1BA H1BB 108.1 . . ?
C8AA C1BA H1BA 109.5 . . ?
C8AA C1BA H1BB 109.6 . . ?
C0BA C1BA H1BA 109.5 . . ?
C0BA C1BA H1BB 109.6 . . ?
C0BA C1BA C8AA 110.5(12) . . ?
C8 C5AA H5AA 108.7 . . ?
C8 C5AA H5AB 109.0 . . ?
H5AA C5AA H5AB 107.7 . . ?
C7CA C5AA C8 113.7(11) . . ?
C7CA C5AA H5AA 108.6 . . ?
C7CA C5AA H5AB 109.0 . . ?
N C6BA H6BA 108.1 . . ?
N C6BA H6BB 108.5 . . ?
N C6BA C9AA 115.9(11) . . ?
H6BA C6BA H6BB 107.4 . . ?
C9AA C6BA H6BA 108.0 . . ?
C9AA C6BA H6BB 108.7 . . ?
C7AA C7BA H7BA 109.6 . . ?
C7AA C7BA H7BB 109.5 . . ?
C7AA C7BA H7BC 109.3 . . ?
H7BA C7BA H7BB 109.5 . . ?
H7BA C7BA H7BC 109.5 . . ?
H7BB C7BA H7BC 109.5 . . ?
N C2BA H2BA 108.4 . . ?
N C2BA H2BB 108.3 . . ?
C1 C2BA N 115.7(10) . . ?
C1 C2BA H2BA 108.6 . . ?
C1 C2BA H2BB 108.3 . . ?
H2BA C2BA H2BB 107.4 . . ?
N C8AA C1BA 115.3(9) . . ?
N C8AA H8AA 108.4 . . ?
N C8AA H8AB 108.6 . . ?
C1BA C8AA H8AA 108.5 . . ?
C1BA C8AA H8AB 108.3 . . ?
H8AA C8AA H8AB 107.5 . . ?
C6BA C9AA H9AA 109.0 . . ?
C6BA C9AA H9AB 108.2 . . ?
H9AA C9AA H9AB 107.6 . . ?
C2DA C9AA C6BA 114.7(13) . . ?
C2DA C9AA H9AA 108.8 . . ?
C2DA C9AA H9AB 108.4 . . ?
C1BA C0BA H0BA 107.4 . . ?
C1BA C0BA H0BB 107.1 . . ?
H0BA C0BA H0BB 106.8 . . ?
C3EA C0BA C1BA 121(2) . . ?
C3EA C0BA H0BA 107.6 . . ?
C3EA C0BA H0BB 106.5 . . ?
C1CA C14 H14A 108.4 . . ?
C1CA C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
C4DA C14 C1CA 115.5(12) . . ?
C4DA C14 H14A 108.0 . . ?
C4DA C14 H14B 108.9 . . ?
C0CA C8BA H8BA 109.3 . . ?
C0CA C8BA H8BB 109.2 . . ?
C9BA C8BA C0CA 112.2(8) . . ?
C9BA C8BA H8BA 109.1 . . ?
C9BA C8BA H8BB 109.0 . . ?
H8BA C8BA H8BB 107.9 . . ?
C7AA C3BA C5BA 109.4(10) . . ?
C7AA C3BA H3BA 109.9 . . ?
C7AA C3BA H3BB 109.7 . . ?
C5BA C3BA H3BA 110.1 . . ?
C5BA C3BA H3BB 109.5 . . ?
H3BA C3BA H3BB 108.2 . . ?
C4AA C18 H18A 109.5 . . ?
C4AA C18 H18B 109.7 . . ?
C4AA C18 H18C 109.2 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5CA N0AA C5DA 111.3(13) . . ?
C4CA N0AA C5CA 106.4(11) . . ?
C4CA N0AA C5DA 116.1(15) . . ?
C4CA N0AA C7DA 108.6(14) . . ?
C7DA N0AA C5CA 114.0(12) . . ?
C7DA N0AA C5DA 100.6(12) . . ?
C10 C0DA C2CA 114.5(11) . . ?
C10 C0DA H0DA 108.7 . . ?
C10 C0DA H0DB 108.5 . . ?
C2CA C0DA H0DA 108.6 . . ?
C2CA C0DA H0DB 108.7 . . ?
H0DA C0DA H0DB 107.6 . . ?
C2AA C6CA H6CA 109.3 . . ?
C2AA C6CA H6CB 109.1 . . ?
C2AA C6CA H6CC 110.0 . . ?
H6CA C6CA H6CB 109.5 . . ?
H6CA C6CA H6CC 109.5 . . ?
H6CB C6CA H6CC 109.4 . . ?
C1 C1DA H1DA 109.2 . . ?
C1 C1DA H1DB 109.2 . . ?
H1DA C1DA H1DB 108.0 . . ?
C19 C1DA C1 112(2) . . ?
C19 C1DA H1DA 109.4 . . ?
C19 C1DA H1DB 108.8 . . ?
C5AA C7CA H7CA 109.7 . . ?
C5AA C7CA H7CB 109.5 . . ?
C5AA C7CA H7CC 109.2 . . ?
H7CA C7CA H7CB 109.5 . . ?
H7CA C7CA H7CC 109.5 . . ?
H7CB C7CA H7CC 109.5 . . ?
N0AA C5CA H5CA 108.0 . . ?
N0AA C5CA H5CB 107.9 . . ?
H5CA C5CA H5CB 107.2 . . ?
C3CA C5CA N0AA 117.5(13) . . ?
C3CA C5CA H5CA 108.9 . . ?
C3CA C5CA H5CB 106.8 . . ?
C9AA C2DA H2DA 112.3 . . ?
C9AA C2DA H2DB 112.4 . . ?
C9AA C2DA C0EA 97(2) . . ?
H2DA C2DA H2DB 110.0 . . ?
C0EA C2DA H2DA 112.3 . . ?
C0EA C2DA H2DB 112.4 . . ?
H8DA C8DA H8DB 107.7 . . ?
C4CA C8DA H8DA 109.1 . . ?
C4CA C8DA H8DB 108.8 . . ?
C3DA C8DA H8DA 108.7 . . ?
C3DA C8DA H8DB 108.8 . . ?
C3DA C8DA C4CA 113.6(15) . . ?
H8CA C8CA H8CB 107.8 . . ?
C3CA C8CA H8CA 108.4 . . ?
C3CA C8CA H8CB 110.3 . . ?
C3CA C8CA C9CA 111.6(16) . . ?
C9CA C8CA H8CA 108.8 . . ?
C9CA C8CA H8CB 109.8 . . ?
N0AA C5DA H5DA 108.4 . . ?
N0AA C5DA H5DB 108.7 . . ?
H5DA C5DA H5DB 107.2 . . ?
C6DA C5DA N0AA 118.0(18) . . ?
C6DA C5DA H5DA 110.1 . . ?
C6DA C5DA H5DB 103.9 . . ?
C5CA C3CA C8CA 109.5(13) . . ?
C5CA C3CA H3CA 108.6 . . ?
C5CA C3CA H3CB 110.8 . . ?
C8CA C3CA H3CA 108.8 . . ?
C8CA C3CA H3CB 110.9 . . ?
H3CA C3CA H3CB 108.2 . . ?
N0AA C4CA C8DA 120.5(15) . . ?
N0AA C4CA H4CA 107.2 . . ?
N0AA C4CA H4CB 107.3 . . ?
C8DA C4CA H4CA 107.0 . . ?
C8DA C4CA H4CB 107.3 . . ?
H4CA C4CA H4CB 106.8 . . ?
C5DA C6DA H6DA 102.7 . . ?
C5DA C6DA H6DB 108.4 . . ?
C5DA C6DA C5EA 129(2) . . ?
H6DA C6DA H6DB 106.6 . . ?
C5EA C6DA H6DA 101.6 . . ?
C5EA C6DA H6DB 107.0 . . ?
N0AA C7DA H7DA 108.2 . . ?
N0AA C7DA H7DB 108.4 . . ?
H7DA C7DA H7DB 107.4 . . ?
C6EA C7DA N0AA 116.3(14) . . ?
C6EA C7DA H7DA 107.7 . . ?
C6EA C7DA H7DB 108.4 . . ?
C8CA C9CA H9CA 108.9 . . ?
C8CA C9CA H9CB 109.5 . . ?
C8CA C9CA H9CC 110.2 . . ?
H9CA C9CA H9CB 109.4 . . ?
H9CA C9CA H9CC 109.4 . . ?
H9CB C9CA H9CC 109.4 . . ?
C14 C4DA H4DA 110.2 . . ?
C14 C4DA H4DB 109.6 . . ?
C14 C4DA H4DC 109.2 . . ?
H4DA C4DA H4DB 109.3 . . ?
H4DA C4DA H4DC 109.2 . . ?
H4DB C4DA H4DC 109.3 . . ?
C1DA C19 H19A 108.9 . . ?
C1DA C19 H19B 109.5 . . ?
C1DA C19 H19C 110.0 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H4EA C4EA H4EB 109.5 . . ?
H4EA C4EA H4EC 109.5 . . ?
H4EB C4EA H4EC 109.5 . . ?
C5EA C4EA H4EA 109.4 . . ?
C5EA C4EA H4EB 109.6 . . ?
C5EA C4EA H4EC 109.3 . . ?
C2CA C1EA H1EA 109.3 . . ?
C2CA C1EA H1EB 109.4 . . ?
C2CA C1EA H1EC 109.9 . . ?
H1EA C1EA H1EB 109.4 . . ?
H1EA C1EA H1EC 109.4 . . ?
H1EB C1EA H1EC 109.5 . . ?
C6DA C5EA H5EA 107.1 . . ?
C6DA C5EA H5EB 102.8 . . ?
C4EA C5EA C6DA 123.6(19) . . ?
C4EA C5EA H5EA 107.6 . . ?
C4EA C5EA H5EB 107.5 . . ?
H5EA C5EA H5EB 107.1 . . ?
C2DA C0EA H0EA 109.7 . . ?
C2DA C0EA H0EB 109.3 . . ?
C2DA C0EA H0EC 109.5 . . ?
H0EA C0EA H0EB 109.5 . . ?
H0EA C0EA H0EC 109.5 . . ?
H0EB C0EA H0EC 109.5 . . ?
C7DA C6EA H6EA 110.3 . . ?
C7DA C6EA H6EB 109.6 . . ?
C7DA C6EA C9DA 107(2) . . ?
H6EA C6EA H6EB 108.5 . . ?
C9DA C6EA H6EA 112.3 . . ?
C9DA C6EA H6EB 108.7 . . ?
C8DA C3DA H3DA 108.4 . . ?
C8DA C3DA H3DB 108.3 . . ?
H3DA C3DA H3DB 107.5 . . ?
C8EA C3DA C8DA 116(2) . . ?
C8EA C3DA H3DA 108.4 . . ?
C8EA C3DA H3DB 108.3 . . ?
C6EA C9DA H9DA 113.2 . . ?
C6EA C9DA H9DB 109.5 . . ?
C6EA C9DA C2EA 102(2) . . ?
H9DA C9DA H9DB 109.1 . . ?
C2EA C9DA H9DA 112.2 . . ?
C2EA C9DA H9DB 110.3 . . ?
C3DA C8EA H8EA 109.7 . . ?
C3DA C8EA H8EB 109.2 . . ?
C3DA C8EA H8EC 109.5 . . ?
H8EA C8EA H8EB 109.5 . . ?
H8EA C8EA H8EC 109.5 . . ?
H8EB C8EA H8EC 109.5 . . ?
C0BA C3EA H3EA 109.7 . . ?
C0BA C3EA H3EB 108.9 . . ?
C0BA C3EA H3EC 110.1 . . ?
H3EA C3EA H3EB 109.3 . . ?
H3EA C3EA H3EC 109.3 . . ?
H3EB C3EA H3EC 109.4 . . ?
HA O HB 109.5 . . ?
C9DA C2EA H2EA 109.2 . . ?
C9DA C2EA H2EB 109.5 . . ?
C9DA C2EA H2EC 111.0 . . ?
H2EA C2EA H2EB 109.1 . . ?
H2EA C2EA H2EC 109.2 . . ?
H2EB C2EA H2EC 108.9 . . ?
H5AC O5AA H5AD 110.2 . . ?
H5AE O5AB H5AF 109.0 . . ?
C7 O16 H16 109.5 . . ?

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 O6 C13 C7 124.0(6) . . . . ?
Mo3 O1 C11 C7 126.6(6) . . . . ?
Mo4 O1 C11 C7 -122.4(7) . . . . ?
Mo5 O6 C13 C7 -123.9(6) . . . . ?
Cr O1 C11 C7 2.6(9) . . . . ?
Cr O6 C13 C7 0.8(9) . . . . ?
O1 C11 C7 C13 -66.4(9) . . . . ?
O1 C11 C7 O16 -179.3(7) . . . . ?
O6 C13 C7 C11 63.6(9) . . . . ?
O6 C13 C7 O16 178.8(7) . . . . ?
N1 C10 C0DA C2CA 179.1(12) . . . . ?
N1 C9EA C16 C17 170.4(9) . . . . ?
N1 C9BA C8BA C0CA 177.9(9) . . . . ?
C4 N14 C4BA C0FA 67.1(11) . . . . ?
C4 C7EA C2AA C6CA -177.1(13) . . . . ?
C6 N14 C4BA C0FA -172.6(9) . . . . ?
C6 C1CA C14 C4DA -72.0(16) . . . . ?
C10 N1 C9EA C16 -177.5(10) . . . . ?
C10 N1 C9 C8 -56.3(12) . . . . ?
C10 N1 C9BA C8BA 66.2(12) . . . . ?
C0AA N14 C4BA C0FA -50.6(11) . . . . ?
C9EA N1 C10 C0DA -172.4(11) . . . . ?
C9EA N1 C9 C8 62.9(11) . . . . ?
C9EA N1 C9BA C8BA -56.4(12) . . . . ?
C9EA C16 C17 C3AA -74.3(12) . . . . ?
N14 C4 C7EA C2AA 172.0(10) . . . . ?
N14 C6 C1CA C14 -172.2(9) . . . . ?
N14 C0AA C20 C4AA 176.5(9) . . . . ?
C7EA C4 N14 C6 -57.1(11) . . . . ?
C7EA C4 N14 C0AA -178.0(9) . . . . ?
C7EA C4 N14 C4BA 60.4(11) . . . . ?
N C5BA C3BA C7AA 158.0(13) . . . . ?
N C6BA C9AA C2DA 162.1(15) . . . . ?
C1AA C0FA C4BA N14 -174.9(9) . . . . ?
C6AA C0CA C8BA C9BA -65.6(12) . . . . ?
C5 C1AA C0FA C4BA 73.2(12) . . . . ?
C9 N1 C10 C0DA -53.4(14) . . . . ?
C9 N1 C9EA C16 63.0(11) . . . . ?
C9 N1 C9BA C8BA -175.0(9) . . . . ?
C9 C8 C5AA C7CA 53.2(15) . . . . ?
C1CA C6 N14 C4 -55.3(11) . . . . ?
C1CA C6 N14 C0AA 60.9(11) . . . . ?
C1CA C6 N14 C4BA -177.7(9) . . . . ?
C20 C0AA N14 C4 -179.7(9) . . . . ?
C20 C0AA N14 C6 61.0(11) . . . . ?
C20 C0AA N14 C4BA -56.9(11) . . . . ?
C5BA N C6BA C9AA 52.6(15) . . . . ?
C5BA N C2BA C1 -55.4(17) . . . . ?
C5BA N C8AA C1BA 173.2(12) . . . . ?
C9BA N1 C10 C0DA 63.0(14) . . . . ?
C9BA N1 C9EA C16 -53.9(13) . . . . ?
C9BA N1 C9 C8 -176.0(9) . . . . ?
C5AA C8 C9 N1 -175.7(9) . . . . ?
C6BA N C5BA C3BA 62.3(16) . . . . ?
C6BA N C2BA C1 -178.4(13) . . . . ?
C6BA N C8AA C1BA -67.5(14) . . . . ?
C6BA C9AA C2DA C0EA -88.3(18) . . . . ?
C7BA C7AA C3BA C5BA 176.4(13) . . . . ?
C2BA N C5BA C3BA -58.6(17) . . . . ?
C2BA N C6BA C9AA 176.9(12) . . . . ?
C2BA N C8AA C1BA 49.9(15) . . . . ?
C2BA C1 C1DA C19 -71.1(18) . . . . ?
C8AA N C5BA C3BA 179.6(13) . . . . ?
C8AA N C6BA C9AA -63.7(14) . . . . ?
C8AA N C2BA C1 63.9(15) . . . . ?
C8AA C1BA C0BA C3EA 47(3) . . . . ?
C0BA C1BA C8AA N 168.5(15) . . . . ?
C18 C4AA C20 C0AA -74.9(13) . . . . ?
N0AA C5CA C3CA C8CA 167.9(13) . . . . ?
N0AA C5DA C6DA C5EA -178(2) . . . . ?
N0AA C7DA C6EA C9DA -176.1(17) . . . . ?
C1DA C1 C2BA N 171.3(14) . . . . ?
C5CA N0AA C5DA C6DA 54(3) . . . . ?
C5CA N0AA C4CA C8DA 169.4(14) . . . . ?
C5CA N0AA C7DA C6EA -50(2) . . . . ?
C5DA N0AA C5CA C3CA 48.6(18) . . . . ?
C5DA N0AA C4CA C8DA -66(2) . . . . ?
C5DA N0AA C7DA C6EA -169.5(17) . . . . ?
C5DA C6DA C5EA C4EA -166(2) . . . . ?
C4CA N0AA C5CA C3CA 176.0(14) . . . . ?
C4CA N0AA C5DA C6DA -68(2) . . . . ?
C4CA N0AA C7DA C6EA 68(2) . . . . ?
C4CA C8DA C3DA C8EA 168(2) . . . . ?
C7DA N0AA C5CA C3CA -64.4(18) . . . . ?
C7DA N0AA C5DA C6DA 175(2) . . . . ?
C7DA N0AA C4CA C8DA 46(2) . . . . ?
C7DA C6EA C9DA C2EA 169.4(19) . . . . ?
C9CA C8CA C3CA C5CA 167.8(16) . . . . ?
C1EA C2CA C0DA C10 178.3(15) . . . . ?
C3DA C8DA C4CA N0AA 174.4(19) . . . . ?

#===END

