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

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

data_compound1
_audit_block_doi                 10.5517/cc146zfr
_database_code_depnum_ccdc_archive 'CCDC 1049394'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-04-22 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_compound2
_audit_block_doi                 10.5517/cc146zgs
_database_code_depnum_ccdc_archive 'CCDC 1049395'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_audit_creation_date             2015-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C5 H13 Cr Mo6 O24, Br, 3(C16 H36 N), C3 H7 N O,C2 H3 N, 2(C2 H6 O)'
_chemical_formula_sum            'C62 H143 Br Cr Mo6 N5 O27'
_chemical_formula_weight         2098.36
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   24.0245(12)
_cell_length_b                   13.9963(6)
_cell_length_c                   26.7955(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.540(4)
_cell_angle_gamma                90.00
_cell_volume                     8981.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12318
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2463
_cell_measurement_theta_min      3.0691
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85692
_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    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3693
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47768
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.07
_diffrn_ambient_temperature      100(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  -56.00    3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9711  -77.0000  -90.0000 59

#__ type_ start__ end____ width___ exp.time_
  2 omega  -59.00  -32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9711  -77.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -85.00  -58.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9711  -37.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -16.00   78.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273    0.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega  -50.00   47.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1273  -37.0000  150.0000 97
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0278284000
_diffrn_orient_matrix_UB_12      0.0016453000
_diffrn_orient_matrix_UB_13      -0.0069658000
_diffrn_orient_matrix_UB_21      -0.0095943000
_diffrn_orient_matrix_UB_22      -0.0113448000
_diffrn_orient_matrix_UB_23      -0.0250094000
_diffrn_orient_matrix_UB_31      -0.0031151000
_diffrn_orient_matrix_UB_32      0.0493995000
_diffrn_orient_matrix_UB_33      -0.0055173000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_number_gt                12347
_reflns_number_total             17618
_reflns_odcompleteness_completeness 99.68
_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         1.003
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         17618
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0487
_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)+(0.0391P)²+102.7294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1051
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1 of O1, H6 of O6, H4 of O4, H5 of O5, All C(H,H) groups,
  All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H1BA of O1B, H30 of O30
2. Restrained distances
 C48-C50
 2.5 with sigma of 0.02
 C17-C16
 1.53 with sigma of 0.01
 C7-C6
 1.53 with sigma of 0.01
 C28-C27
 1.53 with sigma of 0.01
 C25A-C23 = C25B-C23
 1.53 with sigma of 0.01
 C32B-C31 = C32A-C31
 1.53 with sigma of 0.01
 C33B-C32B = C34A-C33A = C34B-C33B
 1.53 with sigma of 0.01
 C42-C41
 1.53 with sigma of 0.01
 C41-C40 = C40-C39
 1.53 with sigma of 0.01
 C54B-C53 = C53-C51
 1.53 with sigma of 0.01
 C48-C47 = C49-C48 = C50-C49
 1.53 with sigma of 0.01
 C44B-C43 = C46B-C45B
 1.53 with sigma of 0.01
 C53-C51
 2.5 with sigma of 0.01
 C43-C45B
 2.5 with sigma of 0.01
 C44B-C46B
 2.5 with sigma of 0.01
 C44B-C45B
 1.53 with sigma of 0.01
 N3-C51
 1.47 with sigma of 0.01
 C52-C51
 1.53 with sigma of 0.01
 C51-C53
 2.5 with sigma of 0.01
 C54B-C52
 2.5 with sigma of 0.01
 H48B-H51A
 2 with sigma of 0.02
 H48B-H51A
 3 with sigma of 0.02
 H39A-H44B
 2 with sigma of 0.02
 H1EC-H34E
 2 with sigma of 0.02
 O30-C1D
 2.7 with sigma of 0.02
 C46B-C45B = C54B-C53 = C53-C52 = C45B-C44B
 1.53 with sigma of 0.01
 C51-C43
 2.6 with sigma of 0.01
 C39-C41
 2.5 with sigma of 0.01
 N3-C39
 1.47 with sigma of 0.01
 C54B-C53
 1.53 with sigma of 0.01
 C49-C47
 2.5 with sigma of 0.01
 C47-C39
 2.5 with sigma of 0.01
 N3-C40 = C43-C39
 2.5 with sigma of 0.01
3. Restrained dihedral angles
 O17-Mo3-O2-C1
 fixed at 179 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq, Uanis(O30) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C53) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of
0.00001 and sigma for terminal atoms of 0.00002
Uanis(C48) = Uanis(C50) = Uanis(C49) = Uanis(C47)
Uanis(C51) = Uanis(N3)
Uanis(C40) = Uanis(C39)
5. Others
 Sof(H23C)=Sof(H23D)=Sof(C33B)=Sof(H33A)=Sof(H33B)=Sof(C25B)=Sof(H25A)=
 Sof(H25B)=Sof(C26B)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C34B)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34D)=
 Sof(H34E)=Sof(H34F)=FVAR(1)
 Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32A)=Sof(H32B)=1-FVAR(2)
 Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32C)=Sof(H32D)=FVAR(2)
 Fixed Uiso: C44B(0.3124) C52(0.3)
6.a Ternary CH refined with riding coordinates:
 O1(H1), O6(H6), O4(H4), O5(H5)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B), C2(H2A,H2B), C6(H6A,H6B), C19(H19A,H19B), C27(H27A,
 H27B), C18(H18A,H18B), C20(H20A,H20B), C7(H7A,H7B), C10(H10A,H10B), C31(H31C,
 H31D), C31(H31A,H31B), C15(H15A,H15B), C28(H28A,H28B), C14(H14A,H14B),
 C11(H11A,H11B), C36(H36A,H36B), C35(H35A,H35B), C8(H8A,H8B), C29(H29A,H29B),
 C23(H23C,H23D), C23(H23A,H23B), C22(H22A,H22B), C16(H16A,H16B), C37(H37A,H37B),
  C12(H12A,H12B), C32B(H32A,H32B), C33B(H33A,H33B), C25B(H25A,H25B), C48(H48A,
 H48B), C47(H47A,H47B), C43(H43A,H43B), C39(H39A,H39B), C49(H49A,H49B),
 C40(H40A,H40B), C41(H41A,H41B), C45B(H45A,H45B), C53(H53A,H53B), C44B(H44A,
 H44B), C51(H51A,H51B), C25A(H25C,H25D), C33A(H33C,H33D), C32A(H32C,H32D),
 C52(H52A,H52B), C1F(H1FA,H1FB), C1C(H1CA,H1CB)
6.c Aromatic/amide H refined with riding coordinates:
 C57(H57)
6.d Tetrahedral OH refined with riding coordinates:
 O30(H30), O1B(H1BA)
6.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C9(H9A,H9B,H9C), C5(H5A,H5B,H5C), C38(H38A,H38B,H38C),
 C30(H30A,H30B,H30C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C26B(H26A,H26B,
 H26C), C56(H56A,H56B,H56C), C55(H55A,H55B,H55C), C34B(H34A,H34B,H34C),
 C42(H42A,H42B,H42C), C46B(H46A,H46B,H46C), C54B(H54A,H54B,H54C), C50(H50A,H50B,
 H50C), C1A(H1AA,H1AB,H1AC), C26A(H26D,H26E,H26F), C34A(H34D,H34E,H34F),
 C1D(H1DA,H1DB,H1DC), C1E(H1EA,H1EB,H1EC)
;
_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
Cr1 Cr 0.24093(5) 0.16904(9) 0.72220(5) 0.0162(3) Uani 1 d . . . .
Mo5 Mo 0.38027(3) 0.17650(6) 0.73449(3) 0.02410(19) Uani 1 d . . . .
Mo1 Mo 0.17533(3) 0.03914(7) 0.80378(3) 0.0358(2) Uani 1 d . . . .
Mo4 Mo 0.31079(3) 0.30581(6) 0.64634(3) 0.02488(19) Uani 1 d . . . .
Mo6 Mo 0.31363(3) 0.03691(6) 0.81069(3) 0.0308(2) Uani 1 d . . . .
Mo2 Mo 0.10223(3) 0.17570(7) 0.71181(3) 0.0357(2) Uani 1 d . . . .
Mo3 Mo 0.17200(3) 0.29931(7) 0.63158(3) 0.0311(2) Uani 1 d . . . .
Br Br 0.22530(5) 0.11747(9) 0.31039(5) 0.0476(3) Uani 1 d . . . .
O1 O 0.3022(2) 0.1539(4) 0.6791(2) 0.0225(13) Uani 1 d . . . .
H1 H 0.3016 0.0991 0.6563 0.027 Uiso 1 calc . . R .
O10 O 0.3565(2) 0.2988(4) 0.7088(2) 0.0252(13) Uani 1 d . . . .
O24 O 0.3122(3) -0.0842(5) 0.8136(3) 0.047(2) Uani 1 d . . . .
O6 O 0.2997(2) 0.1890(4) 0.7769(2) 0.0220(13) Uani 1 d . . . .
H6 H 0.2961 0.2430 0.7997 0.026 Uiso 1 calc . . R .
O19 O 0.3093(3) 0.4267(5) 0.6400(3) 0.0389(17) Uani 1 d . . . .
O22 O 0.4257(3) 0.1416(5) 0.6923(2) 0.0329(15) Uani 1 d . . . .
O4 O 0.1786(2) 0.1838(5) 0.7665(2) 0.0276(14) Uani 1 d . . . .
H4 H 0.1808 0.2393 0.7889 0.033 Uiso 1 calc . . R .
O14 O 0.1730(3) -0.0820(6) 0.8061(3) 0.053(2) Uani 1 d . . . .
O17 O 0.1668(3) 0.4186(6) 0.6213(3) 0.0456(19) Uani 1 d . . . .
O2 O 0.1799(2) 0.1462(5) 0.6702(2) 0.0273(14) Uani 1 d . . . .
O7 O 0.1248(3) 0.0391(5) 0.7370(3) 0.0394(17) Uani 1 d . . . .
O5 O 0.2381(2) 0.3026(4) 0.6981(2) 0.0244(13) Uani 1 d . . . .
H5 H 0.2361 0.3537 0.7229 0.029 Uiso 1 calc . . R .
O3 O 0.2398(3) 0.0352(5) 0.7457(2) 0.0288(14) Uani 1 d . . . .
O11 O 0.3592(2) 0.0507(5) 0.7566(2) 0.0304(15) Uani 1 d . . . .
O20 O 0.3561(3) 0.2666(5) 0.6052(2) 0.0349(16) Uani 1 d . . . .
O23 O 0.3573(3) 0.0725(6) 0.8602(3) 0.0421(18) Uani 1 d . . . .
O21 O 0.4216(3) 0.2145(5) 0.7852(2) 0.0340(16) Uani 1 d . . . .
O12 O 0.2432(3) 0.0703(5) 0.8395(2) 0.0363(17) Uani 1 d . . . .
O9 O 0.2418(3) 0.2691(5) 0.6076(2) 0.0316(15) Uani 1 d . . . .
O16 O 0.0594(3) 0.1285(6) 0.6647(3) 0.048(2) Uani 1 d . . . .
O8 O 0.1232(3) 0.2939(5) 0.6872(3) 0.0368(16) Uani 1 d . . . .
O13 O 0.1271(3) 0.0788(6) 0.8421(3) 0.050(2) Uani 1 d . . . .
O18 O 0.1292(3) 0.2480(6) 0.5852(3) 0.0451(19) Uani 1 d . . . .
O15 O 0.0598(3) 0.2062(6) 0.7570(3) 0.051(2) Uani 1 d . . . .
C3 C 0.2353(4) -0.0381(7) 0.7073(4) 0.037(2) Uani 1 d . . . .
H3A H 0.2363 -0.1003 0.7233 0.045 Uiso 1 calc . . R .
H3B H 0.2673 -0.0337 0.6876 0.045 Uiso 1 calc . . R .
C1 C 0.1811(5) 0.0593(8) 0.6401(4) 0.039(2) Uani 1 d . . . .
H1A H 0.2139 0.0603 0.6212 0.047 Uiso 1 calc . . R .
H1B H 0.1484 0.0579 0.6164 0.047 Uiso 1 calc . . R .
C4 C 0.1821(5) -0.0308(8) 0.6723(4) 0.044(3) Uani 1 d . . . .
C2 C 0.1294(5) -0.0373(9) 0.7003(5) 0.051(3) Uani 1 d . . . .
H2A H 0.0970 -0.0351 0.6763 0.062 Uiso 1 calc . . R .
H2B H 0.1290 -0.0984 0.7174 0.062 Uiso 1 calc . . R .
N1 N 0.4912(3) 0.4428(6) 0.6848(3) 0.035(2) Uani 1 d . . . .
N2 N 0.2572(4) 0.2692(7) 0.4650(3) 0.045(2) Uani 1 d A . . .
C6 C 0.4741(4) 0.3654(7) 0.6479(4) 0.035(2) Uani 1 d . . D .
H6A H 0.4412 0.3868 0.6277 0.042 Uiso 1 calc . . R .
H6B H 0.4634 0.3097 0.6665 0.042 Uiso 1 calc . . R .
C19 C 0.4638(4) 0.5779(8) 0.6229(4) 0.038(2) Uani 1 d . . . .
H19A H 0.4333 0.6008 0.6413 0.046 Uiso 1 calc . . R .
H19B H 0.4492 0.5305 0.5989 0.046 Uiso 1 calc . . R .
C27 C 0.2925(5) 0.3333(8) 0.5013(4) 0.043(3) Uani 1 d . . D .
H27A H 0.2715 0.3465 0.5299 0.052 Uiso 1 calc . . R .
H27B H 0.3258 0.2985 0.5133 0.052 Uiso 1 calc . . R .
C18 C 0.5085(4) 0.5335(7) 0.6587(4) 0.035(2) Uani 1 d . . . .
H18A H 0.5202 0.5804 0.6841 0.042 Uiso 1 calc . . R .
H18B H 0.5407 0.5190 0.6403 0.042 Uiso 1 calc . . R .
C20 C 0.4894(4) 0.6614(8) 0.5954(4) 0.044(3) Uani 1 d . . . .
H20A H 0.4595 0.6997 0.5794 0.052 Uiso 1 calc . . R .
H20B H 0.5102 0.7015 0.6198 0.052 Uiso 1 calc . . R .
C7 C 0.5177(4) 0.3348(8) 0.6130(4) 0.044(3) Uani 1 d . . D .
H7A H 0.5250 0.3869 0.5905 0.053 Uiso 1 calc . . R .
H7B H 0.5523 0.3193 0.6324 0.053 Uiso 1 calc . . R .
C21 C 0.5281(5) 0.6303(10) 0.5560(4) 0.052(3) Uani 1 d . . . .
H21A H 0.5602 0.5985 0.5720 0.078 Uiso 1 calc . . GR .
H21B H 0.5400 0.6854 0.5383 0.078 Uiso 1 calc . . GR .
H21C H 0.5086 0.5873 0.5328 0.078 Uiso 1 calc . . GR .
C10 C 0.4404(4) 0.4616(8) 0.7144(4) 0.038(2) Uani 1 d . . . .
H10A H 0.4097 0.4810 0.6909 0.045 Uiso 1 calc . . R .
H10B H 0.4298 0.4017 0.7291 0.045 Uiso 1 calc . . R .
C31 C 0.2422(6) 0.1814(9) 0.4944(4) 0.057(3) Uani 1 d . . D .
H31C H 0.2256 0.2012 0.5246 0.069 Uiso 0.57(9) calc A 2 R .
H31D H 0.2759 0.1457 0.5042 0.069 Uiso 0.57(9) calc A 2 R .
H31A H 0.2147 0.2016 0.5169 0.069 Uiso 0.43(9) calc A 1 R .
H31B H 0.2754 0.1636 0.5152 0.069 Uiso 0.43(9) calc A 1 R .
C15 C 0.5334(5) 0.3238(9) 0.7504(5) 0.055(3) Uani 1 d . . . .
H15A H 0.5247 0.2703 0.7281 0.067 Uiso 1 calc . . R .
H15B H 0.5028 0.3321 0.7716 0.067 Uiso 1 calc . . R .
C28 C 0.3101(5) 0.4274(8) 0.4795(4) 0.048(3) Uani 1 d . . D .
H28A H 0.2777 0.4685 0.4735 0.058 Uiso 1 calc B 2 R .
H28B H 0.3257 0.4162 0.4477 0.058 Uiso 1 calc B 2 R .
C14 C 0.5412(4) 0.4135(8) 0.7203(4) 0.042(3) Uani 1 d . . . .
H14A H 0.5731 0.4045 0.7009 0.051 Uiso 1 calc . . R .
H14B H 0.5499 0.4657 0.7434 0.051 Uiso 1 calc . . R .
C11 C 0.4466(5) 0.5358(8) 0.7558(4) 0.043(3) Uani 1 d . . . .
H11A H 0.4542 0.5979 0.7417 0.052 Uiso 1 calc . . R .
H11B H 0.4776 0.5191 0.7796 0.052 Uiso 1 calc . . R .
C36 C 0.3426(6) 0.1850(9) 0.4347(4) 0.054(3) Uani 1 d A . . .
H36A H 0.3329 0.1238 0.4486 0.064 Uiso 1 calc . . R .
H36B H 0.3660 0.2192 0.4600 0.064 Uiso 1 calc . . R .
C35 C 0.2902(5) 0.2418(10) 0.4208(4) 0.053(3) Uani 1 d . . . .
H35A H 0.2662 0.2047 0.3973 0.063 Uiso 1 calc A . R .
H35B H 0.3004 0.2998 0.4039 0.063 Uiso 1 calc . . R .
C9 C 0.5396(5) 0.2122(10) 0.5476(5) 0.057(3) Uani 1 d . . . .
H9A H 0.5739 0.1969 0.5667 0.086 Uiso 1 calc . . GR .
H9B H 0.5462 0.2609 0.5236 0.086 Uiso 1 calc . . GR .
H9C H 0.5253 0.1560 0.5305 0.086 Uiso 1 calc . . GR .
C8 C 0.4971(5) 0.2482(9) 0.5828(5) 0.051(3) Uani 1 d . . . .
H8A H 0.4627 0.2646 0.5632 0.061 Uiso 1 calc . . R .
H8B H 0.4887 0.1972 0.6055 0.061 Uiso 1 calc . . R .
C29 C 0.3533(5) 0.4763(10) 0.5154(5) 0.055(3) Uani 1 d . . . .
H29A H 0.3382 0.4844 0.5476 0.066 Uiso 1 calc C 2 R .
H29B H 0.3862 0.4362 0.5202 0.066 Uiso 1 calc C 2 R .
C23 C 0.1665(5) 0.3530(11) 0.4829(4) 0.060(4) Uani 1 d . . D .
H23C H 0.1604 0.3003 0.5053 0.072 Uiso 0.46(5) calc D 2 R .
H23D H 0.1836 0.4050 0.5026 0.072 Uiso 0.46(5) calc D 2 R .
H23A H 0.1486 0.2971 0.4958 0.072 Uiso 0.54(5) calc D 1 R .
H23B H 0.1887 0.3826 0.5105 0.072 Uiso 0.54(5) calc D 1 R .
C22 C 0.2053(5) 0.3213(11) 0.4432(4) 0.055(3) Uani 1 d A . . .
H22A H 0.1847 0.2797 0.4194 0.066 Uiso 1 calc . . R .
H22B H 0.2167 0.3771 0.4251 0.066 Uiso 1 calc . . R .
O25 O 0.3122(4) 0.0238(7) 0.6064(4) 0.066(3) Uani 1 d . . . .
N5 N 0.3787(6) -0.0163(11) 0.5570(5) 0.086(4) Uani 1 d . . . .
C16 C 0.5878(7) 0.3043(9) 0.7826(5) 0.071(4) Uani 1 d . . D .
H16A H 0.5879 0.2388 0.7944 0.085 Uiso 1 calc . . R .
H16B H 0.6193 0.3123 0.7624 0.085 Uiso 1 calc . . R .
C37 C 0.3747(5) 0.1693(11) 0.3884(5) 0.059(3) Uani 1 d . . . .
H37A H 0.3504 0.1375 0.3630 0.071 Uiso 1 calc A . R .
H37B H 0.3847 0.2309 0.3752 0.071 Uiso 1 calc . . R .
C12 C 0.3928(6) 0.5396(10) 0.7820(5) 0.060(4) Uani 1 d . . . .
H12A H 0.3623 0.5562 0.7577 0.072 Uiso 1 calc . . R .
H12B H 0.3853 0.4766 0.7949 0.072 Uiso 1 calc . . R .
C5 C 0.1819(6) -0.1165(9) 0.6356(5) 0.062(4) Uani 1 d . . . .
H5A H 0.1777 -0.1749 0.6538 0.093 Uiso 1 calc . . GR .
H5B H 0.2164 -0.1179 0.6199 0.093 Uiso 1 calc . . GR .
H5C H 0.1513 -0.1098 0.6105 0.093 Uiso 1 calc . . GR .
C38 C 0.4272(6) 0.1104(10) 0.3986(6) 0.069(4) Uani 1 d A . . .
H38A H 0.4476 0.1094 0.3692 0.103 Uiso 1 calc . . GR .
H38B H 0.4173 0.0463 0.4071 0.103 Uiso 1 calc . . GR .
H38C H 0.4500 0.1381 0.4258 0.103 Uiso 1 calc . . GR .
C30 C 0.3695(7) 0.5726(11) 0.4956(5) 0.077(5) Uani 1 d . . . .
H30A H 0.3818 0.5652 0.4626 0.115 Uiso 1 calc . . GR .
H30B H 0.3992 0.5992 0.5174 0.115 Uiso 1 calc . . GR .
H30C H 0.3378 0.6146 0.4943 0.115 Uiso 1 calc . . GR .
C57 C 0.3574(6) 0.0346(12) 0.5910(5) 0.069(4) Uani 1 d . . . .
H57 H 0.3792 0.0844 0.6049 0.082 Uiso 1 calc . . R .
C13 C 0.3943(8) 0.6109(11) 0.8249(5) 0.080(5) Uani 1 d . . . .
H13A H 0.4271 0.6001 0.8470 0.119 Uiso 1 calc . . GR .
H13B H 0.3617 0.6030 0.8429 0.119 Uiso 1 calc . . GR .
H13C H 0.3951 0.6747 0.8117 0.119 Uiso 1 calc . . GR .
C17 C 0.5944(7) 0.3709(10) 0.8269(5) 0.074(4) Uani 1 d . . D .
H17A H 0.6258 0.3510 0.8490 0.111 Uiso 1 calc . . GR .
H17B H 0.5612 0.3693 0.8446 0.111 Uiso 1 calc . . GR .
H17C H 0.6006 0.4347 0.8155 0.111 Uiso 1 calc . . GR .
C32B C 0.2011(17) 0.117(3) 0.4634(8) 0.064(10) Uiso 0.57(9) d A 2 D .
H32A H 0.2190 0.0908 0.4352 0.077 Uiso 0.57(9) calc A 2 R .
H32B H 0.1689 0.1537 0.4506 0.077 Uiso 0.57(9) calc A 2 R .
C33B C 0.1822(16) 0.035(2) 0.4962(11) 0.057(9) Uiso 0.46(5) d A 2 D .
H33A H 0.2149 0.0079 0.5145 0.068 Uiso 0.46(5) calc D 2 R .
H33B H 0.1587 0.0614 0.5206 0.068 Uiso 0.46(5) calc D 2 R .
C25B C 0.1111(9) 0.386(3) 0.4571(12) 0.061(10) Uiso 0.46(5) d D 2 D .
H25A H 0.1170 0.4406 0.4361 0.073 Uiso 0.46(5) calc D 2 R .
H25B H 0.0950 0.3349 0.4360 0.073 Uiso 0.46(5) calc D 2 R .
C26B C 0.0716(13) 0.412(3) 0.4961(11) 0.048(8) Uiso 0.46(5) d D 2 . .
H26A H 0.0498 0.3570 0.5036 0.073 Uiso 0.46(5) calc D 2 GR .
H26B H 0.0472 0.4622 0.4834 0.073 Uiso 0.46(5) calc D 2 GR .
H26C H 0.0926 0.4333 0.5260 0.073 Uiso 0.46(5) calc D 2 GR .
C56 C 0.4337(8) -0.0009(16) 0.5423(8) 0.121(8) Uani 1 d . . . .
H56A H 0.4570 -0.0540 0.5529 0.181 Uiso 1 calc . . GR .
H56B H 0.4486 0.0566 0.5576 0.181 Uiso 1 calc . . GR .
H56C H 0.4324 0.0051 0.5066 0.181 Uiso 1 calc . . GR .
C55 C 0.3484(8) -0.0994(15) 0.5353(8) 0.120(8) Uani 1 d . . . .
H55A H 0.3683 -0.1567 0.5452 0.179 Uiso 1 calc . . GR .
H55B H 0.3454 -0.0943 0.4995 0.179 Uiso 1 calc . . GR .
H55C H 0.3118 -0.1016 0.5472 0.179 Uiso 1 calc . . GR .
C34B C 0.150(2) -0.046(3) 0.4684(18) 0.118(19) Uiso 0.46(5) d A 2 D .
H34A H 0.1696 -0.0659 0.4402 0.177 Uiso 0.46(5) calc D 2 GR .
H34B H 0.1134 -0.0247 0.4570 0.177 Uiso 0.46(5) calc D 2 GR .
H34C H 0.1471 -0.0997 0.4906 0.177 Uiso 0.46(5) calc D 2 GR .
N3 N -0.0739(8) 0.4412(15) 0.2787(7) 0.162(7) Uani 1 d G . D U
C48 C -0.1721(8) 0.364(2) 0.2593(13) 0.214(8) Uani 1 d . . D .
H48A H -0.1565 0.3058 0.2738 0.256 Uiso 1 calc . . R .
H48B H -0.1705 0.3612 0.2233 0.256 Uiso 1 calc . . DR .
C47 C -0.1388(9) 0.449(2) 0.2799(13) 0.214(8) Uani 1 d . . D .
H47A H -0.1473 0.4588 0.3144 0.256 Uiso 1 calc . . R .
H47B H -0.1514 0.5053 0.2611 0.256 Uiso 1 calc . . R .
C43 C -0.0508(13) 0.3515(13) 0.3087(7) 0.180(14) Uani 1 d . . D .
H43A H -0.0673 0.2939 0.2939 0.216 Uiso 1 calc E . R .
H43B H -0.0106 0.3476 0.3074 0.216 Uiso 1 calc E . R .
C39 C -0.0487(7) 0.5291(11) 0.3006(10) 0.194(9) Uani 1 d . . D U
H39A H -0.0578 0.5343 0.3351 0.232 Uiso 1 calc G . DR .
H39B H -0.0648 0.5838 0.2825 0.232 Uiso 1 calc . . R .
C49 C -0.2332(8) 0.376(2) 0.2723(12) 0.214(8) Uani 1 d . . D .
H49A H -0.2371 0.3595 0.3071 0.256 Uiso 1 calc . . R .
H49B H -0.2462 0.4408 0.2663 0.256 Uiso 1 calc . . R .
C42 C 0.0244(10) 0.644(2) 0.3763(9) 0.152(10) Uani 1 d G . D U
H42A H 0.0166 0.5842 0.3922 0.228 Uiso 1 calc . . GR .
H42B H -0.0073 0.6852 0.3770 0.228 Uiso 1 calc . . GR .
H42C H 0.0563 0.6732 0.3937 0.228 Uiso 1 calc . . GR .
C40 C 0.0145(7) 0.5315(18) 0.2988(12) 0.194(9) Uani 1 d G . D U
H40A H 0.0241 0.5274 0.2645 0.232 Uiso 1 calc . . R .
H40B H 0.0312 0.4777 0.3172 0.232 Uiso 1 calc . . R .
C41 C 0.0363(10) 0.6251(19) 0.3223(10) 0.187(12) Uani 1 d . . D U
H41A H 0.0765 0.6268 0.3204 0.224 Uiso 1 calc G . R .
H41B H 0.0206 0.6774 0.3020 0.224 Uiso 1 calc . . R .
C45B C -0.0399(17) 0.277(3) 0.3938(9) 0.28(2) Uiso 1 d . . D .
H45A H 0.0004 0.2829 0.3978 0.332 Uiso 1 calc F . R .
H45B H -0.0492 0.2168 0.3771 0.332 Uiso 1 calc F . R .
C53 C -0.055(2) 0.565(2) 0.1778(12) 0.34(2) Uani 1 d . . D U
H53A H -0.0149 0.5598 0.1876 0.406 Uiso 1 calc . . R .
H53B H -0.0724 0.5958 0.2047 0.406 Uiso 1 calc . . R .
C46B C -0.0643(18) 0.280(3) 0.4454(10) 0.32(3) Uiso 1 d G . D .
H46A H -0.0540 0.3386 0.4620 0.480 Uiso 1 calc . . GR .
H46B H -0.0498 0.2270 0.4654 0.480 Uiso 1 calc . . GR .
H46C H -0.1043 0.2752 0.4410 0.480 Uiso 1 calc . . GR .
C54B C -0.064(2) 0.624(3) 0.1296(14) 0.36(3) Uiso 1 d . . D .
H54A H -0.0317 0.6636 0.1258 0.533 Uiso 1 calc . . GR .
H54B H -0.0962 0.6639 0.1314 0.533 Uiso 1 calc . . GR .
H54C H -0.0694 0.5821 0.1013 0.533 Uiso 1 calc . . GR .
C44B C -0.0652(19) 0.360(2) 0.3627(9) 0.312 Uiso 1.00(7) d G 2 D .
H44A H -0.1054 0.3603 0.3639 0.375 Uiso 1 calc . . R .
H44B H -0.0508 0.4201 0.3766 0.375 Uiso 1 calc . . DR .
C51 C -0.0663(8) 0.4393(18) 0.2239(7) 0.162(7) Uani 1 d . . D .
H51A H -0.0665 0.3704 0.2199 0.195 Uiso 1 calc G . DR .
H51B H -0.0269 0.4554 0.2262 0.195 Uiso 1 calc . . R .
C50 C -0.2657(11) 0.306(2) 0.2372(12) 0.214(8) Uani 1 d . . D U
H50A H -0.2873 0.3407 0.2116 0.321 Uiso 1 calc . . GR .
H50B H -0.2902 0.2681 0.2559 0.321 Uiso 1 calc . . GR .
H50C H -0.2400 0.2645 0.2219 0.321 Uiso 1 calc . . GR .
C1A C 0.0179(8) 0.1321(14) 0.5449(7) 0.101(6) Uiso 1 d . . . .
H1AA H -0.0056 0.1354 0.5142 0.152 Uiso 1 calc . . GR .
H1AB H 0.0482 0.1765 0.5436 0.152 Uiso 1 calc . . GR .
H1AC H -0.0036 0.1479 0.5725 0.152 Uiso 1 calc . . GR .
O30 O 0.2101(17) 0.661(4) 0.5413(18) 0.48(3) Uani 1 d . . D U
H30 H 0.1996 0.6202 0.5205 0.718 Uiso 1 calc . . R .
O1B O 0.2314(18) -0.318(3) 0.4269(15) 0.36(2) Uiso 1 d . . . .
H1BA H 0.2478 -0.3502 0.4490 0.546 Uiso 1 calc . . R .
C25A C 0.1215(12) 0.424(3) 0.4626(12) 0.067(9) Uiso 0.54(5) d D 1 D .
H25C H 0.1395 0.4805 0.4507 0.080 Uiso 0.54(5) calc D 1 R .
H25D H 0.1001 0.3950 0.4342 0.080 Uiso 0.54(5) calc D 1 R .
C26A C 0.0823(14) 0.452(3) 0.5012(11) 0.067(9) Uiso 0.54(5) d D 1 . .
H26D H 0.0782 0.3999 0.5238 0.100 Uiso 0.54(5) calc D 1 GR .
H26E H 0.0465 0.4681 0.4848 0.100 Uiso 0.54(5) calc D 1 GR .
H26F H 0.0972 0.5065 0.5196 0.100 Uiso 0.54(5) calc D 1 GR .
C33A C 0.2063(17) 0.013(2) 0.5041(13) 0.076(10) Uiso 0.54(5) d A 1 D .
H33C H 0.1792 0.0383 0.5257 0.091 Uiso 0.54(5) calc D 1 R .
H33D H 0.2399 -0.0014 0.5251 0.091 Uiso 0.54(5) calc D 1 R .
C34A C 0.183(2) -0.079(3) 0.4809(19) 0.135(19) Uiso 0.54(5) d A 1 D .
H34D H 0.1612 -0.1112 0.5042 0.203 Uiso 0.54(5) calc D 1 GR .
H34E H 0.2138 -0.1198 0.4733 0.203 Uiso 0.54(5) calc D 1 DGR .
H34F H 0.1606 -0.0654 0.4507 0.203 Uiso 0.54(5) calc D 1 GR .
C32A C 0.220(2) 0.090(3) 0.4689(14) 0.059(13) Uiso 0.43(9) d A 1 D .
H32C H 0.1863 0.1055 0.4478 0.071 Uiso 0.43(9) calc A 1 R .
H32D H 0.2472 0.0661 0.4475 0.071 Uiso 0.43(9) calc A 1 R .
N29A N 0.0572(7) -0.0345(13) 0.5560(6) 0.112(5) Uiso 1 d . . . .
C1B C 0.0388(7) 0.0408(14) 0.5512(7) 0.083(5) Uiso 1 d . . . .
C52 C -0.079(2) 0.465(2) 0.1685(8) 0.300 Uiso 1 d G . D U
H52A H -0.0590 0.4269 0.1458 0.360 Uiso 1 calc . . R .
H52B H -0.1189 0.4660 0.1581 0.360 Uiso 1 calc . . R .
C1D C 0.3032(13) 0.668(2) 0.6064(12) 0.197(14) Uiso 1 d . . D .
H1DA H 0.3331 0.6487 0.5869 0.295 Uiso 1 calc . . GR .
H1DB H 0.3114 0.6487 0.6406 0.295 Uiso 1 calc . . GR .
H1DC H 0.2992 0.7362 0.6049 0.295 Uiso 1 calc . . GR .
C1E C 0.297(4) -0.103(8) 0.414(3) 0.63(7) Uiso 1 d . . . .
H1EA H 0.2776 -0.0654 0.3884 0.948 Uiso 1 calc . . GR .
H1EB H 0.3364 -0.0951 0.4130 0.948 Uiso 1 calc . . GR .
H1EC H 0.2862 -0.0828 0.4463 0.948 Uiso 1 calc . . DGR .
C1F C 0.2420(13) 0.615(2) 0.5829(12) 0.173(12) Uiso 1 d . . . .
H1FA H 0.2508 0.5507 0.5725 0.207 Uiso 1 calc . . R .
H1FB H 0.2178 0.6091 0.6101 0.207 Uiso 1 calc . . R .
C1C C 0.2781(16) -0.234(3) 0.4044(15) 0.227(16) Uiso 1 d . . . .
H1CA H 0.3139 -0.2653 0.4105 0.272 Uiso 1 calc . . R .
H1CB H 0.2697 -0.2373 0.3684 0.272 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
Cr1 O1 1.953(6) . ?
Cr1 O6 1.972(6) . ?
Cr1 O4 1.993(6) . ?
Cr1 O2 1.967(6) . ?
Cr1 O5 1.977(6) . ?
Cr1 O3 1.978(6) . ?
Mo5 O1 2.319(6) . ?
Mo5 O10 1.915(6) . ?
Mo5 O6 2.328(6) . ?
Mo5 O22 1.704(6) . ?
Mo5 O11 1.938(7) . ?
Mo5 O21 1.703(7) . ?
Mo1 O4 2.263(7) . ?
Mo1 O14 1.698(9) . ?
Mo1 O7 2.081(7) . ?
Mo1 O3 2.281(6) . ?
Mo1 O12 1.874(7) . ?
Mo1 O13 1.701(7) . ?
Mo4 O1 2.316(6) . ?
Mo4 O10 1.931(6) . ?
Mo4 O19 1.701(7) . ?
Mo4 O5 2.315(6) . ?
Mo4 O20 1.699(7) . ?
Mo4 O9 1.953(6) . ?
Mo6 O24 1.698(8) . ?
Mo6 O6 2.327(6) . ?
Mo6 O3 2.385(6) . ?
Mo6 O11 1.894(6) . ?
Mo6 O23 1.699(7) . ?
Mo6 O12 1.971(6) . ?
Mo2 O4 2.258(6) . ?
Mo2 O2 2.287(6) . ?
Mo2 O7 2.085(8) . ?
Mo2 O16 1.699(7) . ?
Mo2 O8 1.865(7) . ?
Mo2 O15 1.699(7) . ?
Mo3 O17 1.696(8) . ?
Mo3 O2 2.381(7) . ?
Mo3 O5 2.293(6) . ?
Mo3 O9 1.891(6) . ?
Mo3 O8 1.970(7) . ?
Mo3 O18 1.707(7) . ?
O1 H1 0.9800 . ?
O6 H6 0.9800 . ?
O4 H4 0.9800 . ?
O2 C1 1.460(12) . ?
O7 C2 1.463(14) . ?
O5 H5 0.9800 . ?
O3 C3 1.451(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.527(15) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C4 1.528(15) . ?
C4 C2 1.526(16) . ?
C4 C5 1.550(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N1 C6 1.501(13) . ?
N1 C18 1.523(12) . ?
N1 C10 1.530(12) . ?
N1 C14 1.530(13) . ?
N2 C27 1.529(13) . ?
N2 C31 1.518(15) . ?
N2 C35 1.526(14) . ?
N2 C22 1.520(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.520(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.516(13) . ?
C19 C20 1.535(15) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.514(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.526(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.519(16) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.518(14) . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32B 1.534(11) . ?
C31 C32A 1.527(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.511(15) . ?
C15 C16 1.534(17) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.520(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.520(16) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.511(17) . ?
C36 C37 1.527(15) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C8 1.528(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.511(18) . ?
C23 H23C 0.9700 . ?
C23 H23D 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.534(15) . ?
C23 C25B 1.522(11) . ?
C23 C25A 1.533(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
O25 C57 1.202(16) . ?
N5 C57 1.293(17) . ?
N5 C56 1.42(2) . ?
N5 C55 1.47(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.507(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.513(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.519(17) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C57 H57 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C32B H32A 0.9700 . ?
C32B H32B 0.9700 . ?
C32B C33B 1.534(12) . ?
C33B H33A 0.9700 . ?
C33B H33B 0.9700 . ?
C33B C34B 1.534(12) . ?
C25B H25A 0.9700 . ?
C25B H25B 0.9700 . ?
C25B C26B 1.51(4) . ?
C26B H26A 0.9600 . ?
C26B H26B 0.9600 . ?
C26B H26C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C34B H34A 0.9601 . ?
C34B H34B 0.9601 . ?
C34B H34C 0.9601 . ?
N3 C47 1.57(3) . ?
N3 C43 1.57(2) . ?
N3 C39 1.470(11) . ?
N3 C51 1.494(11) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.508(12) . ?
C48 C49 1.545(11) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44B 1.518(12) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.523(11) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.530(12) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C41 1.518(11) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.528(11) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C45B H45A 0.9700 . ?
C45B H45B 0.9700 . ?
C45B C46B 1.545(8) . ?
C45B C44B 1.530(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54B 1.539(7) . ?
C53 C52 1.527(12) . ?
C46B H46A 0.9600 . ?
C46B H46B 0.9600 . ?
C46B H46C 0.9600 . ?
C54B H54A 0.9887 . ?
C54B H54B 0.9864 . ?
C54B H54C 0.9871 . ?
C44B H44A 0.9700 . ?
C44B H44B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.539(12) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C1B 1.38(2) . ?
O30 H30 0.8200 . ?
O30 C1F 1.45(4) . ?
O1B H1BA 0.8200 . ?
O1B C1C 1.77(5) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A C26A 1.51(4) . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A C34A 1.523(12) . ?
C33A C32A 1.48(5) . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
N29A C1B 1.15(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C1D C1F 1.72(4) . ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?
C1E C1C 1.90(10) . ?
C1F H1FA 0.9700 . ?
C1F H1FB 0.9700 . ?
C1C H1CA 0.9700 . ?
C1C H1CB 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
O1 Cr1 O6 85.7(2) . . ?
O1 Cr1 O4 179.6(3) . . ?
O1 Cr1 O2 96.8(2) . . ?
O1 Cr1 O5 85.3(2) . . ?
O1 Cr1 O3 96.6(3) . . ?
O6 Cr1 O4 94.0(2) . . ?
O6 Cr1 O5 96.5(3) . . ?
O6 Cr1 O3 85.7(3) . . ?
O2 Cr1 O6 177.0(2) . . ?
O2 Cr1 O4 83.4(2) . . ?
O2 Cr1 O5 85.3(3) . . ?
O2 Cr1 O3 92.5(3) . . ?
O5 Cr1 O4 95.1(3) . . ?
O5 Cr1 O3 177.3(3) . . ?
O3 Cr1 O4 83.1(3) . . ?
O1 Mo5 O6 70.2(2) . . ?
O10 Mo5 O1 71.9(2) . . ?
O10 Mo5 O6 82.6(2) . . ?
O10 Mo5 O11 147.6(2) . . ?
O22 Mo5 O1 93.7(3) . . ?
O22 Mo5 O10 102.0(3) . . ?
O22 Mo5 O6 161.2(3) . . ?
O22 Mo5 O11 98.0(3) . . ?
O11 Mo5 O1 81.6(2) . . ?
O11 Mo5 O6 70.8(2) . . ?
O21 Mo5 O1 160.7(3) . . ?
O21 Mo5 O10 98.4(3) . . ?
O21 Mo5 O6 92.4(3) . . ?
O21 Mo5 O22 104.8(3) . . ?
O21 Mo5 O11 101.0(3) . . ?
O4 Mo1 O3 70.8(2) . . ?
O14 Mo1 O4 155.8(3) . . ?
O14 Mo1 O7 90.7(4) . . ?
O14 Mo1 O3 91.5(3) . . ?
O14 Mo1 O12 104.1(4) . . ?
O14 Mo1 O13 106.1(4) . . ?
O7 Mo1 O4 70.0(3) . . ?
O7 Mo1 O3 78.1(2) . . ?
O12 Mo1 O4 87.6(3) . . ?
O12 Mo1 O7 149.6(3) . . ?
O12 Mo1 O3 75.1(3) . . ?
O13 Mo1 O4 91.4(3) . . ?
O13 Mo1 O7 98.1(3) . . ?
O13 Mo1 O3 162.1(3) . . ?
O13 Mo1 O12 102.8(3) . . ?
O10 Mo4 O1 71.7(2) . . ?
O10 Mo4 O5 83.3(2) . . ?
O10 Mo4 O9 147.9(3) . . ?
O19 Mo4 O1 161.7(3) . . ?
O19 Mo4 O10 98.2(3) . . ?
O19 Mo4 O5 93.9(3) . . ?
O19 Mo4 O9 101.5(3) . . ?
O5 Mo4 O1 70.2(2) . . ?
O20 Mo4 O1 91.7(3) . . ?
O20 Mo4 O10 101.3(3) . . ?
O20 Mo4 O19 105.4(3) . . ?
O20 Mo4 O5 159.1(3) . . ?
O20 Mo4 O9 97.5(3) . . ?
O9 Mo4 O1 82.1(2) . . ?
O9 Mo4 O5 70.4(2) . . ?
O24 Mo6 O6 158.2(3) . . ?
O24 Mo6 O3 90.4(3) . . ?
O24 Mo6 O11 98.8(3) . . ?
O24 Mo6 O23 105.7(4) . . ?
O24 Mo6 O12 101.4(3) . . ?
O6 Mo6 O3 69.5(2) . . ?
O11 Mo6 O6 71.5(2) . . ?
O11 Mo6 O3 83.3(2) . . ?
O11 Mo6 O12 147.3(3) . . ?
O23 Mo6 O6 95.6(3) . . ?
O23 Mo6 O3 161.9(3) . . ?
O23 Mo6 O11 102.1(3) . . ?
O23 Mo6 O12 97.0(3) . . ?
O12 Mo6 O6 80.4(2) . . ?
O12 Mo6 O3 71.1(2) . . ?
O4 Mo2 O2 70.9(2) . . ?
O7 Mo2 O4 70.1(2) . . ?
O7 Mo2 O2 77.9(2) . . ?
O16 Mo2 O4 156.2(3) . . ?
O16 Mo2 O2 92.1(3) . . ?
O16 Mo2 O7 90.6(3) . . ?
O16 Mo2 O8 104.3(3) . . ?
O8 Mo2 O4 87.5(3) . . ?
O8 Mo2 O2 74.6(3) . . ?
O8 Mo2 O7 149.0(3) . . ?
O15 Mo2 O4 91.6(3) . . ?
O15 Mo2 O2 162.3(3) . . ?
O15 Mo2 O7 98.9(4) . . ?
O15 Mo2 O16 105.4(4) . . ?
O15 Mo2 O8 102.9(4) . . ?
O17 Mo3 O2 163.6(3) . . ?
O17 Mo3 O5 98.3(3) . . ?
O17 Mo3 O9 102.8(3) . . ?
O17 Mo3 O8 96.9(3) . . ?
O17 Mo3 O18 105.3(4) . . ?
O5 Mo3 O2 69.7(2) . . ?
O9 Mo3 O2 84.5(2) . . ?
O9 Mo3 O5 71.9(2) . . ?
O9 Mo3 O8 147.7(3) . . ?
O8 Mo3 O2 70.7(3) . . ?
O8 Mo3 O5 80.2(2) . . ?
O18 Mo3 O2 87.7(3) . . ?
O18 Mo3 O5 156.2(3) . . ?
O18 Mo3 O9 99.1(3) . . ?
O18 Mo3 O8 100.0(3) . . ?
Cr1 O1 Mo5 102.5(2) . . ?
Cr1 O1 Mo4 102.6(3) . . ?
Cr1 O1 H1 118.6 . . ?
Mo5 O1 H1 118.6 . . ?
Mo4 O1 Mo5 91.5(2) . . ?
Mo4 O1 H1 118.6 . . ?
Mo5 O10 Mo4 119.3(3) . . ?
Cr1 O6 Mo5 101.6(2) . . ?
Cr1 O6 Mo6 103.4(2) . . ?
Cr1 O6 H6 118.7 . . ?
Mo5 O6 H6 118.7 . . ?
Mo6 O6 Mo5 91.2(2) . . ?
Mo6 O6 H6 118.7 . . ?
Cr1 O4 Mo1 102.9(3) . . ?
Cr1 O4 Mo2 102.7(3) . . ?
Cr1 O4 H4 116.1 . . ?
Mo1 O4 H4 116.1 . . ?
Mo2 O4 Mo1 100.8(2) . . ?
Mo2 O4 H4 116.1 . . ?
Cr1 O2 Mo2 102.5(3) . . ?
Cr1 O2 Mo3 101.0(3) . . ?
Mo2 O2 Mo3 90.5(2) . . ?
C1 O2 Cr1 118.8(6) . . ?
C1 O2 Mo2 118.1(5) . . ?
C1 O2 Mo3 120.9(5) . . ?
Mo1 O7 Mo2 113.4(3) . . ?
C2 O7 Mo1 120.5(7) . . ?
C2 O7 Mo2 119.0(7) . . ?
Cr1 O5 Mo4 101.9(3) . . ?
Cr1 O5 Mo3 103.8(3) . . ?
Cr1 O5 H5 118.2 . . ?
Mo4 O5 H5 118.2 . . ?
Mo3 O5 Mo4 92.5(2) . . ?
Mo3 O5 H5 118.2 . . ?
Cr1 O3 Mo1 102.8(3) . . ?
Cr1 O3 Mo6 101.2(3) . . ?
Mo1 O3 Mo6 90.5(2) . . ?
C3 O3 Cr1 116.5(6) . . ?
C3 O3 Mo1 118.9(5) . . ?
C3 O3 Mo6 122.3(6) . . ?
Mo6 O11 Mo5 120.5(3) . . ?
Mo1 O12 Mo6 119.0(4) . . ?
Mo3 O9 Mo4 119.9(3) . . ?
Mo2 O8 Mo3 119.6(4) . . ?
O3 C3 H3A 108.8 . . ?
O3 C3 H3B 108.8 . . ?
O3 C3 C4 113.6(8) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
O2 C1 H1A 109.2 . . ?
O2 C1 H1B 109.2 . . ?
O2 C1 C4 112.1(8) . . ?
H1A C1 H1B 107.9 . . ?
C4 C1 H1A 109.2 . . ?
C4 C1 H1B 109.2 . . ?
C3 C4 C1 112.2(9) . . ?
C3 C4 C5 107.4(10) . . ?
C1 C4 C5 106.4(9) . . ?
C2 C4 C3 112.3(10) . . ?
C2 C4 C1 110.5(10) . . ?
C2 C4 C5 107.7(10) . . ?
O7 C2 C4 113.3(9) . . ?
O7 C2 H2A 108.9 . . ?
O7 C2 H2B 108.9 . . ?
C4 C2 H2A 108.9 . . ?
C4 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C6 N1 C18 111.8(8) . . ?
C6 N1 C10 106.1(7) . . ?
C6 N1 C14 112.1(8) . . ?
C18 N1 C10 110.7(8) . . ?
C18 N1 C14 106.2(7) . . ?
C14 N1 C10 110.0(8) . . ?
C31 N2 C27 106.8(8) . . ?
C31 N2 C35 111.0(10) . . ?
C31 N2 C22 111.5(9) . . ?
C35 N2 C27 110.1(8) . . ?
C22 N2 C27 111.1(9) . . ?
C22 N2 C35 106.4(9) . . ?
N1 C6 H6A 108.2 . . ?
N1 C6 H6B 108.2 . . ?
N1 C6 C7 116.3(8) . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
H19A C19 H19B 108.3 . . ?
C18 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
C18 C19 C20 108.9(8) . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
N2 C27 H27A 108.5 . . ?
N2 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 N2 115.0(8) . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
N1 C18 H18A 108.5 . . ?
N1 C18 H18B 108.5 . . ?
C19 C18 N1 115.2(8) . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 C19 113.8(10) . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 C6 110.0(9) . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
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 . . ?
N1 C10 H10A 108.0 . . ?
N1 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C11 C10 N1 117.4(8) . . ?
C11 C10 H10A 107.9 . . ?
C11 C10 H10B 108.0 . . ?
N2 C31 H31C 109.3 . . ?
N2 C31 H31D 109.3 . . ?
N2 C31 H31A 106.7 . . ?
N2 C31 H31B 106.7 . . ?
N2 C31 C32B 111.5(14) . . ?
N2 C31 C32A 122.5(18) . . ?
H31C C31 H31D 108.0 . . ?
H31C C31 H31A 18.9 . . ?
H31C C31 H31B 88.1 . . ?
H31D C31 H31A 125.0 . . ?
H31D C31 H31B 23.0 . . ?
H31A C31 H31B 106.6 . . ?
C32B C31 H31C 109.3 . . ?
C32B C31 H31D 109.3 . . ?
C32B C31 H31A 94.0 . . ?
C32B C31 H31B 128.6 . . ?
C32A C31 H31C 117.2 . . ?
C32A C31 H31D 87.0 . . ?
C32A C31 H31A 106.8 . . ?
C32A C31 H31B 106.7 . . ?
C32A C31 C32B 22.3(16) . . ?
H15A C15 H15B 108.4 . . ?
C14 C15 H15A 110.1 . . ?
C14 C15 H15B 110.0 . . ?
C14 C15 C16 108.2(10) . . ?
C16 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C27 C28 C29 110.1(9) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
N1 C14 H14A 108.4 . . ?
N1 C14 H14B 108.4 . . ?
C15 C14 N1 115.6(9) . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C10 C11 C12 108.9(9) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H36A C36 H36B 108.2 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
C35 C36 C37 109.8(10) . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
N2 C35 H35A 108.6 . . ?
N2 C35 H35B 108.6 . . ?
C36 C35 N2 114.6(10) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C7 C8 C9 112.7(10) . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.2(10) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H23C C23 H23D 108.3 . . ?
H23C C23 H23A 21.9 . . ?
H23C C23 H23B 87.3 . . ?
H23D C23 H23A 126.3 . . ?
H23D C23 H23B 23.4 . . ?
H23A C23 H23B 107.8 . . ?
C22 C23 H23C 109.8 . . ?
C22 C23 H23D 109.8 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C25B C23 H23C 109.8 . . ?
C25B C23 H23D 109.8 . . ?
C25B C23 H23A 90.3 . . ?
C25B C23 H23B 128.8 . . ?
C25B C23 C22 109.3(16) . . ?
C25B C23 C25A 22.7(16) . . ?
C25A C23 H23C 125.0 . . ?
C25A C23 H23D 88.0 . . ?
C25A C23 H23A 109.0 . . ?
C25A C23 H23B 109.0 . . ?
C25A C23 C22 113.0(15) . . ?
N2 C22 C23 113.3(9) . . ?
N2 C22 H22A 108.9 . . ?
N2 C22 H22B 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C57 N5 C56 122.5(17) . . ?
C57 N5 C55 120.3(16) . . ?
C56 N5 C55 116.9(14) . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.5(12) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C36 C37 H37A 108.8 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C36 113.5(12) . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 113.7(12) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.4 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O25 C57 N5 126.2(17) . . ?
O25 C57 H57 116.9 . . ?
N5 C57 H57 116.9 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?
C31 C32B H32A 109.7 . . ?
C31 C32B H32B 109.7 . . ?
C31 C32B C33B 109.8(19) . . ?
H32A C32B H32B 108.2 . . ?
C33B C32B H32A 109.7 . . ?
C33B C32B H32B 109.7 . . ?
C32B C33B H33A 108.3 . . ?
C32B C33B H33B 108.3 . . ?
H33A C33B H33B 107.4 . . ?
C34B C33B C32B 116(3) . . ?
C34B C33B H33A 108.4 . . ?
C34B C33B H33B 108.3 . . ?
C23 C25B H25A 109.8 . . ?
C23 C25B H25B 109.7 . . ?
H25A C25B H25B 108.2 . . ?
C26B C25B C23 110(2) . . ?
C26B C25B H25A 109.8 . . ?
C26B C25B H25B 109.7 . . ?
C25B C26B H26A 109.5 . . ?
C25B C26B H26B 109.4 . . ?
C25B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
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 . . ?
N5 C55 H55A 109.5 . . ?
N5 C55 H55B 109.5 . . ?
N5 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C33B C34B H34A 109.4 . . ?
C33B C34B H34B 109.5 . . ?
C33B C34B H34C 109.5 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
C43 N3 C47 111(2) . . ?
C39 N3 C47 108.2(15) . . ?
C39 N3 C43 110.4(14) . . ?
C39 N3 C51 109(2) . . ?
C51 N3 C47 102.7(19) . . ?
C51 N3 C43 115.0(15) . . ?
H48A C48 H48B 108.3 . . ?
C47 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
C47 C48 C49 108.8(11) . . ?
C49 C48 H48A 109.9 . . ?
C49 C48 H48B 109.9 . . ?
N3 C47 H47A 108.3 . . ?
N3 C47 H47B 108.3 . . ?
C48 C47 N3 116(2) . . ?
C48 C47 H47A 108.3 . . ?
C48 C47 H47B 108.3 . . ?
H47A C47 H47B 107.4 . . ?
N3 C43 H43A 110.0 . . ?
N3 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C44B C43 N3 109.0(13) . . ?
C44B C43 H43A 109.9 . . ?
C44B C43 H43B 109.8 . . ?
N3 C39 H39A 109.1 . . ?
N3 C39 H39B 109.0 . . ?
N3 C39 C40 112.7(11) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.0 . . ?
C48 C49 H49A 111.0 . . ?
C48 C49 H49B 110.9 . . ?
H49A C49 H49B 109.0 . . ?
C50 C49 C48 104.1(14) . . ?
C50 C49 H49A 110.9 . . ?
C50 C49 H49B 110.9 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.4 . . ?
C41 C42 H42C 109.4 . . ?
C39 C40 H40A 110.0 . . ?
C39 C40 H40B 109.9 . . ?
C39 C40 C41 108.6(11) . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 109.9 . . ?
C41 C40 H40B 110.1 . . ?
C42 C41 C40 117(2) . . ?
C42 C41 H41A 108.0 . . ?
C42 C41 H41B 108.1 . . ?
C40 C41 H41A 108.0 . . ?
C40 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
H45A C45B H45B 108.4 . . ?
C46B C45B H45A 110.1 . . ?
C46B C45B H45B 110.1 . . ?
C44B C45B H45A 110.2 . . ?
C44B C45B H45B 110.2 . . ?
C44B C45B C46B 107.9(10) . . ?
H53A C53 H53B 108.3 . . ?
C54B C53 H53A 109.5 . . ?
C54B C53 H53B 110.3 . . ?
C52 C53 H53A 109.6 . . ?
C52 C53 H53B 110.1 . . ?
C52 C53 C54B 109.0(11) . . ?
C45B C46B H46A 109.4 . . ?
C45B C46B H46B 109.5 . . ?
C45B C46B H46C 109.4 . . ?
H46A C46B H46B 109.5 . . ?
H46A C46B H46C 109.5 . . ?
H46B C46B H46C 109.5 . . ?
C53 C54B H54A 112.6 . . ?
C53 C54B H54B 110.00 . . ?
C53 C54B H54C 112.0 . . ?
H54A C54B H54B 106.5 . . ?
H54A C54B H54C 106.7 . . ?
H54B C54B H54C 110.00 . . ?
C43 C44B C45B 110.4(11) . . ?
C43 C44B H44A 109.5 . . ?
C43 C44B H44B 109.5 . . ?
C45B C44B H44A 109.7 . . ?
C45B C44B H44B 109.6 . . ?
H44A C44B H44B 108.1 . . ?
N3 C51 H51A 97.4 . . ?
N3 C51 H51B 97.4 . . ?
N3 C51 C52 156(3) . . ?
H51A C51 H51B 103.6 . . ?
C52 C51 H51A 97.4 . . ?
C52 C51 H51B 97.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.4 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1F O30 H30 109.5 . . ?
C1C O1B H1BA 109.5 . . ?
C23 C25A H25C 109.0 . . ?
C23 C25A H25D 109.0 . . ?
H25C C25A H25D 107.8 . . ?
C26A C25A C23 113(2) . . ?
C26A C25A H25C 109.0 . . ?
C26A C25A H25D 109.0 . . ?
H33C C33A H33D 107.3 . . ?
C34A C33A H33C 108.1 . . ?
C34A C33A H33D 108.2 . . ?
C32A C33A H33C 108.1 . . ?
C32A C33A H33D 108.1 . . ?
C32A C33A C34A 117(3) . . ?
C31 C32A H32C 108.6 . . ?
C31 C32A H32D 108.7 . . ?
C33A C32A C31 114(3) . . ?
C33A C32A H32C 108.7 . . ?
C33A C32A H32D 108.7 . . ?
H32C C32A H32D 107.6 . . ?
N29A C1B C1A 179(2) . . ?
C53 C52 C51 90.6(7) . . ?
C53 C52 H52A 113.8 . . ?
C53 C52 H52B 113.2 . . ?
C51 C52 H52A 113.7 . . ?
C51 C52 H52B 113.4 . . ?
H52A C52 H52B 110.8 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C1F C1D H1DA 109.5 . . ?
C1F C1D H1DB 109.5 . . ?
C1F C1D H1DC 109.4 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C1C C1E H1EA 109.8 . . ?
C1C C1E H1EB 109.3 . . ?
C1C C1E H1EC 109.3 . . ?
O30 C1F C1D 118(3) . . ?
O30 C1F H1FA 107.7 . . ?
O30 C1F H1FB 107.7 . . ?
C1D C1F H1FA 107.7 . . ?
C1D C1F H1FB 107.7 . . ?
H1FA C1F H1FB 107.1 . . ?
O1B C1C H1CA 102.6 . . ?
O1B C1C H1CB 102.5 . . ?
C1E C1C O1B 138(4) . . ?
C1E C1C H1CA 102.8 . . ?
C1E C1C H1CB 102.3 . . ?
H1CA C1C H1CB 105.0 . . ?
####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/cc146zht
_database_code_depnum_ccdc_archive 'CCDC 1049396'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_audit_creation_date             2015-03-24
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C6 H15 Cr Mo6 O24, Br, 5(C3 H7 N O), 3(C16 H36 N)'
_chemical_formula_sum            'C69 H158 Br Cr Mo6 N8 O29'
_chemical_formula_weight         2271.59
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        P1
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'

_cell_length_a                   13.2494(4)
_cell_length_b                   14.7378(6)
_cell_length_c                   14.8892(6)
_cell_angle_alpha                119.221(4)
_cell_angle_beta                 103.752(3)
_cell_angle_gamma                96.589(3)
_cell_volume                     2371.54(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13821
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      29.2247
_cell_measurement_theta_min      3.0473
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.577
_exptl_absorpt_correction_T_min  0.523
_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    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1167
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32552
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.06
_diffrn_ambient_temperature      100(1)
_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  -81.00  -53.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -      -15.8208  150.0000  -71.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00  -23.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -      -15.8208  -37.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   -7.00   26.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       21.1333   77.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega  -51.00   46.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       21.1333  -37.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega   -6.00   85.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       21.1333   77.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega   -2.00   25.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       21.1333  -37.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega  -49.00   51.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       21.1333  -77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
  8 omega    0.00   40.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -      -15.8208 -122.0000   53.0000 40

#__ type_ start__ end____ width___ exp.time_
  9 omega    4.00   43.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       20.9771  -37.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
 10 omega   -4.00   76.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       20.9771 -122.0000 -126.0000 80

#__ type_ start__ end____ width___ exp.time_
 11 omega  -45.00  -19.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       20.9771  -37.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   -3.00   81.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       20.9771   37.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 13 omega    1.00   93.00   1.0000    2.9400
omega____ theta____ kappa____ phi______ frames
    -       20.9771   37.0000   90.0000 92
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0038347000
_diffrn_orient_matrix_UB_12      0.0310319000
_diffrn_orient_matrix_UB_13      -0.0243188000
_diffrn_orient_matrix_UB_21      -0.0567453000
_diffrn_orient_matrix_UB_22      -0.0221169000
_diffrn_orient_matrix_UB_23      -0.0228863000
_diffrn_orient_matrix_UB_31      -0.0057215000
_diffrn_orient_matrix_UB_32      0.0426820000
_diffrn_orient_matrix_UB_33      0.0473620000
_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                17114
_reflns_number_total             18431
_reflns_odcompleteness_completeness 99.84
_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    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         18431
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      0.962
_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)+(0.0302P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0702
_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: H2(0.013) H6(0.014) H4(0.012) H5(0.012) H5A(0.026) H5B(0.026)
 H3A(0.021) H3B(0.021) H2A(0.015) H2B(0.015) H1A(0.016) H1B(0.016) H6A(0.048)
 H6B(0.048) H6C(0.048) H64(0.027) H66A(0.036) H66B(0.036) H66C(0.036)
 H65A(0.059) H65B(0.059) H65C(0.059) H67(0.028) H68A(0.037) H68B(0.037)
 H68C(0.037) H69A(0.047) H69B(0.047) H69C(0.047) H61(0.036) H62A(0.059)
 H62B(0.059) H62C(0.059) H63A(0.064) H63B(0.064) H63C(0.064) H55(0.037)
 H56A(0.051) H56B(0.051) H56C(0.051) H57A(0.079) H57B(0.079) H57C(0.079)
 H60(0.037) H58A(0.049) H58B(0.049) H58C(0.049) H59A(0.07) H59B(0.07)
 H59C(0.07) H7A(0.019) H7B(0.019) H8A(0.019) H8B(0.019) H9A(0.023) H9B(0.023)
 H10A(0.041) H10B(0.041) H10C(0.041) H11A(0.02) H11B(0.02) H12A(0.032)
 H12B(0.032) H13A(0.03) H13B(0.03) H14A(0.053) H14B(0.053) H14C(0.053)
 H15A(0.019) H15B(0.019) H16A(0.025) H16B(0.025) H17A(0.03) H17B(0.03)
 H18A(0.044) H18B(0.044) H18C(0.044) H19A(0.023) H19B(0.023) H20A(0.042)
 H20B(0.042) H21A(0.041) H21B(0.041) H22A(0.056) H22B(0.056) H22C(0.056)
 H39A(0.022) H39B(0.022) H40A(0.021) H40B(0.021) H41A(0.025) H41B(0.025)
 H42A(0.035) H42B(0.035) H42C(0.035) H43A(0.023) H43B(0.023) H44A(0.035)
 H44B(0.035) H45A(0.037) H45B(0.037) H46A(0.059) H46B(0.059) H46C(0.059)
 H47A(0.021) H47B(0.021) H48A(0.026) H48B(0.026) H49A(0.03) H49B(0.03)
 H50A(0.044) H50B(0.044) H50C(0.044) H51A(0.023) H51B(0.023) H52A(0.03)
 H52B(0.03) H53A(0.037) H53B(0.037) H54A(0.066) H54B(0.066) H54C(0.066)
 H35A(0.021) H35B(0.021) H36A(0.023) H36B(0.023) H37A(0.025) H37B(0.025)
 H38A(0.042) H38B(0.042) H38C(0.042) H23A(0.018) H23B(0.018) H24A(0.021)
 H24B(0.021) H25A(0.048) H25B(0.048) H26A(0.103) H26B(0.103) H26C(0.103)
 H31A(0.018) H31B(0.018) H32A(0.022) H32B(0.022) H33A(0.025) H33B(0.025)
 H34A(0.045) H34B(0.045) H34C(0.045) H27A(0.019) H27B(0.019) H28A(0.02)
 H28B(0.02) H29A(0.025) H29B(0.025) H30A(0.041) H30B(0.041) H30C(0.041)
 Fixed X: H2(0.0065) H6(0.344) H4(0.331) H5(0.3339) H5A(-0.203) H5B(-0.1943)
 H3A(-0.0301) H3B(-0.0284) H2A(-0.0467) H2B(-0.0512) H1A(-0.0543) H1B(-0.0487)
 H6A(-0.2233) H6B(-0.3043) H6C(-0.1986) H64(0.545) H66A(0.5333) H66B(0.5961)
 H66C(0.4718) H65A(0.5023) H65B(0.6194) H65C(0.6012) H67(-0.1511) H68A(-0.2853)
 H68B(-0.1734) H68C(-0.1788) H69A(-0.1947) H69B(-0.3114) H69C(-0.2257)
 H61(0.6024) H62A(0.5512) H62B(0.4507) H62C(0.5646) H63A(0.5413) H63B(0.5452)
 H63C(0.4379) H55(0.6553) H56A(0.4757) H56B(0.4394) H56C(0.4829) H57A(0.5762)
 H57B(0.6123) H57C(0.6968) H60(0.6703) H58A(0.4976) H58B(0.4245) H58C(0.5293)
 H59A(0.4496) H59B(0.5138) H59C(0.5687) H7A(-0.1448) H7B(-0.0411) H8A(-0.046)
 H8B(-0.1528) H9A(-0.1343) H9B(-0.2412) H10A(-0.249) H10B(-0.2464) H10C(-
 0.1414) H11A(0.0961) H11B(0.1294) H12A(0.1869) H12B(0.1697) H13A(0.318)
 H13B(0.2974) H14A(0.4521) H14B(0.3643) H14C(0.3884) H15A(-0.0055) H15B(-
 0.0554) H16A(-0.2168) H16B(-0.1665) H17A(-0.216) H17B(-0.1493) H18A(-0.3657)
 H18B(-0.2992) H18C(-0.3271) H19A(-0.0745) H19B(0.0348) H20A(0.0166)
 H20B(0.1276) H21A(0.0783) H21B(-0.0056) H22A(0.2171) H22B(0.1318) H22C(0.1509)
 H39A(0.1811) H39B(0.2151) H40A(0.1298) H40B(0.1508) H41A(-0.003) H41B(0.0226)
 H42A(-0.133) H42B(-0.0764) H42C(-0.0428) H43A(0.3336) H43B(0.4469)
 H44A(0.3305) H44B(0.4421) H45A(0.4121) H45B(0.5234) H46A(0.5157) H46B(0.4172)
 H46C(0.5313) H47A(0.397) H47B(0.2893) H48A(0.1881) H48B(0.2937) H49A(0.2282)
 H49B(0.2563) H50A(0.4154) H50B(0.4363) H50C(0.3891) H51A(0.3864) H51B(0.3472)
 H52A(0.5422) H52B(0.5032) H53A(0.564) H53B(0.506) H54A(0.6932) H54B(0.7094)
 H54C(0.652) H35A(0.1206) H35B(0.1202) H36A(0.1649) H36B(0.1652) H37A(0.3421)
 H37B(0.308) H38A(0.2941) H38B(0.4113) H38C(0.3303) H23A(-0.0055) H23B(-0.017)
 H24A(-0.2056) H24B(-0.1858) H25A(-0.1605) H25B(-0.1331) H26A(-0.3021) H26B(-
 0.316) H26C(-0.3432) H31A(-0.0054) H31B(-0.1219) H32A(0.0501) H32B(-0.0704)
 H33A(0.0031) H33B(-0.1202) H34A(-0.1021) H34B(-0.0539) H34C(0.0233) H27A(-
 0.1537) H27B(-0.0498) H28A(-0.1254) H28B(-0.0132) H29A(-0.1358) H29B(-0.1024)
 H30A(-0.3002) H30B(-0.2664) H30C(-0.2864)
 Fixed Y: H2(0.8271) H6(0.714) H4(0.8171) H5(0.9272) H5A(0.6001) H5B(0.5439)
 H3A(0.4346) H3B(0.4966) H2A(0.685) H2B(0.7437) H1A(0.6443) H1B(0.5241)
 H6A(0.3891) H6B(0.4431) H6C(0.4375) H64(0.6523) H66A(0.8053) H66B(0.8349)
 H66C(0.7777) H65A(0.6059) H65B(0.6827) H65C(0.5697) H67(0.9362) H68A(0.8724)
 H68B(0.9517) H68C(0.8381) H69A(1.0973) H69B(1.0268) H69C(1.0639) H61(0.4286)
 H62A(0.6222) H62B(0.6273) H62C(0.7051) H63A(0.5097) H63B(0.6317) H63C(0.5416)
 H55(0.9533) H56A(0.9848) H56B(0.8592) H56C(0.9355) H57A(0.8238) H57B(0.9468)
 H57C(0.8903) H60(1.28) H58A(1.1122) H58B(1.158) H58C(1.2356) H59A(1.0377)
 H59B(0.9851) H59C(1.0372) H7A(0.7632) H7B(0.7886) H8A(0.6045) H8B(0.5803)
 H9A(0.6701) H9B(0.6409) H10A(0.5032) H10B(0.455) H10C(0.4854) H11A(0.6798)
 H11B(0.8) H12A(0.8511) H12B(0.7278) H13A(0.8473) H13B(0.7224) H14A(0.8108)
 H14B(0.7534) H14C(0.8782) H15A(0.7011) H15B(0.6126) H16A(0.6681) H16B(0.7523)
 H17A(0.5249) H17B(0.603) H18A(0.5875) H18B(0.6712) H18C(0.5471) H19A(0.884)
 H19B(0.8881) H20A(0.9641) H20B(0.9622) H21A(1.1334) H21B(1.0748) H22A(1.1079)
 H22B(1.0542) H22C(1.1767) H39A(1.1869) H39B(1.153) H40A(1.331) H40B(1.2813)
 H41A(1.1745) H41B(1.1168) H42A(1.1675) H42B(1.2872) H42C(1.2395) H43A(1.3632)
 H43B(1.3783) H44A(1.1881) H44B(1.1996) H45A(1.3262) H45B(1.341) H46A(1.1589)
 H46B(1.1627) H46C(1.2419) H47A(1.4292) H47B(1.4316) H48A(1.3325) H48B(1.3197)
 H49A(1.4631) H49B(1.5251) H50A(1.474) H50B(1.5523) H50C(1.5858) H51A(1.1585)
 H51B(1.196) H52A(1.3066) H52B(1.341) H53A(1.1491) H53B(1.1659) H54A(1.2075)
 H54B(1.2986) H54C(1.3096) H35A(1.2061) H35B(1.1785) H36A(1.3923) H36B(1.3643)
 H37A(1.4154) H37B(1.3039) H38A(1.2143) H38B(1.2894) H38C(1.3263) H23A(1.3175)
 H23B(1.1969) H24A(1.1626) H24B(1.2885) H25A(1.1577) H25B(1.2839) H26A(1.208)
 H26B(1.2744) H26C(1.1481) H31A(1.3766) H31B(1.2998) H32A(1.2951) H32B(1.2268)
 H33A(1.4569) H33B(1.3956) H34A(1.3168) H34B(1.442) H34C(1.3674) H27A(1.1121)
 H27B(1.0921) H28A(1.03) H28B(1.0198) H29A(0.8534) H29B(0.9014) H30A(0.8944)
 H30B(0.9504) H30C(0.8251)
 Fixed Z: H2(0.8333) H6(0.7539) H4(0.964) H5(0.8491) H5A(0.5901) H5B(0.4735)
 H3A(0.5057) H3B(0.4454) H2A(0.5328) H2B(0.6517) H1A(0.7484) H1B(0.6909)
 H6A(0.4529) H6B(0.509) H6C(0.5784) H64(0.4675) H66A(0.6061) H66B(0.7244)
 H66C(0.6713) H65A(0.679) H65B(0.7506) H65C(0.6458) H67(0.8109) H68A(0.9797)
 H68B(1.0671) H68C(0.9701) H69A(1.027) H69B(0.945) H69C(0.9045) H61(0.8908)
 H62A(1.108) H62B(1.0316) H62C(1.0717) H63A(0.8027) H63B(0.8752) H63C(0.8279)
 H55(1.1526) H56A(1.2638) H56B(1.1817) H56C(1.1461) H57A(1.3008) H57B(1.3929)
 H57C(1.3455) H60(0.9264) H58A(0.9267) H58B(0.8689) H58C(0.9697) H59A(0.6888)
 H59B(0.7445) H59C(0.692) H7A(0.1283) H7B(0.1026) H8A(0.0151) H8B(0.0376) H9A(-
 0.0898) H9B(-0.0701) H10A(-0.2436) H10B(-0.1698) H10C(-0.1917) H11A(0.1675)
 H11B(0.2001) H12A(0.3888) H12B(0.3459) H13A(0.3088) H13B(0.2574) H14A(0.4099)
 H14B(0.4338) H14C(0.483) H15A(0.3247) H15B(0.1998) H16A(0.1948) H16B(0.3215)
 H17A(0.2196) H17B(0.3444) H18A(0.2471) H18B(0.371) H18C(0.3259) H19A(0.3168)
 H19B(0.3897) H20A(0.2476) H20B(0.3131) H21A(0.3987) H21B(0.425) H22A(0.5057)
 H22B(0.5349) H22C(0.5743) H39A(1.1755) H39B(1.2602) H40A(1.3067) H40B(1.3796)
 H41A(1.1669) H41B(1.231) H42A(1.2492) H42B(1.2916) H42C(1.3645) H43A(1.4583)
 H43B(1.4453) H44A(1.4176) H44B(1.3995) H45A(1.602) H45B(1.5846) H46A(1.5414)
 H46B(1.5829) H46C(1.6641) H47A(1.319) H47B(1.345) H48A(1.1587) H48B(1.1286)
 H49A(1.1204) H49B(1.2475) H50A(1.1503) H50B(1.2753) H50C(1.1924) H51A(1.2335)
 H51B(1.1526) H52A(1.3324) H52B(1.2483) H53A(1.2007) H53B(1.1073) H54A(1.1462)
 H54B(1.2664) H54C(1.1685) H35A(0.8542) H35B(0.7383) H36A(0.9184) H36B(0.8023)
 H37A(0.9357) H37B(0.9244) H38A(0.7391) H38B(0.814) H38C(0.7518) H23A(0.7065)
 H23B(0.6208) H24A(0.6109) H24B(0.671) H25A(0.467) H25B(0.528) H26A(0.3923)
 H26B(0.5067) H26C(0.4449) H31A(0.885) H31B(0.8349) H32A(0.9853) H32B(0.9403)
 H33A(1.0765) H33B(1.0215) H34A(1.1252) H34B(1.2057) H34C(1.1744) H27A(0.7292)
 H27B(0.7841) H28A(0.5627) H28B(0.616) H29A(0.5285) H29B(0.6544) H30A(0.525)
 H30B(0.6523) H30C(0.5779)
;
_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
Mo1 Mo 0.19666(3) 0.51774(2) 0.68284(3) 0.01181(8) Uani 1 1 d . . .
Mo2 Mo 0.17021(3) 0.64289(2) 0.92907(3) 0.01136(8) Uani 1 1 d . . .
Mo3 Mo 0.16007(2) 0.89914(2) 1.04582(2) 0.01087(8) Uani 1 1 d . . .
Mo4 Mo 0.16513(3) 1.02736(2) 0.91460(3) 0.01190(8) Uani 1 1 d . . .
Mo5 Mo 0.17505(3) 0.90284(2) 0.66176(2) 0.01161(8) Uani 1 1 d . . .
Mo6 Mo 0.20066(3) 0.65386(2) 0.54588(3) 0.01203(8) Uani 1 1 d . . .
Cr1 Cr 0.17416(6) 0.76991(6) 0.79299(6) 0.00702(10) Uani 1 1 d . . .
O13 O 0.2959(2) 0.4712(2) 0.6353(2) 0.0193(7) Uani 1 1 d . . .
O14 O 0.0968(3) 0.4059(2) 0.6377(2) 0.0188(7) Uani 1 1 d . . .
O16 O 0.0704(2) 0.5298(2) 0.8813(2) 0.0174(7) Uani 1 1 d . . .
O15 O 0.2583(2) 0.6658(2) 1.0457(2) 0.0197(7) Uani 1 1 d . . .
O17 O 0.2497(2) 0.9305(2) 1.1662(2) 0.0176(7) Uani 1 1 d . . .
O18 O 0.0542(2) 0.9460(2) 1.0783(2) 0.0178(7) Uani 1 1 d . . .
O20 O 0.0624(2) 1.0770(2) 0.9535(2) 0.0189(7) Uani 1 1 d . . .
O19 O 0.2617(2) 1.1362(2) 0.9482(2) 0.0180(7) Uani 1 1 d . . .
O21 O 0.2618(2) 1.0143(2) 0.6895(2) 0.0184(7) Uani 1 1 d . . .
O22 O 0.0772(2) 0.8589(2) 0.5400(2) 0.0171(7) Uani 1 1 d . . .
O24 O 0.1035(3) 0.6167(2) 0.4272(2) 0.0194(7) Uani 1 1 d . . .
O23 O 0.3009(2) 0.5973(2) 0.5106(2) 0.0184(7) Uani 1 1 d . . .
O7 O 0.2554(2) 0.5776(2) 0.8321(2) 0.0135(7) Uani 1 1 d . . .
O8 O 0.0922(2) 0.7468(2) 0.9818(2) 0.0147(7) Uani 1 1 d . . .
O9 O 0.2340(2) 1.0080(2) 1.0299(2) 0.0143(7) Uani 1 1 d . . .
O10 O 0.0965(2) 0.9648(2) 0.7582(2) 0.0143(7) Uani 1 1 d . . .
O11 O 0.2624(2) 0.8003(2) 0.6094(2) 0.0115(6) Uani 1 1 d . . .
O12 O 0.1139(2) 0.5329(2) 0.5545(2) 0.0121(6) Uani 1 1 d . . .
O3 O 0.0969(2) 0.7405(2) 0.6474(2) 0.0112(6) Uani 1 1 d . . .
O1 O 0.0938(2) 0.6301(2) 0.7590(2) 0.0090(6) Uani 1 1 d . . .
O2 O 0.0852(2) 0.8550(2) 0.8679(2) 0.0109(7) Uani 1 1 d . . .
H2 H 0.0065 0.8271 0.8333 0.013 Uiso 1 1 calc R . .
O6 O 0.2657(2) 0.6834(2) 0.7168(2) 0.0115(7) Uani 1 1 d . . .
H6 H 0.3440 0.7140 0.7539 0.014 Uiso 1 1 calc R . .
O4 O 0.2519(2) 0.7932(2) 0.9368(2) 0.0101(6) Uani 1 1 d . . .
H4 H 0.3310 0.8171 0.9640 0.012 Uiso 1 1 calc R . .
O5 O 0.2549(2) 0.9069(2) 0.8195(2) 0.0103(6) Uani 1 1 d . . .
H5 H 0.3339 0.9272 0.8491 0.012 Uiso 1 1 calc R . .
C5 C -0.1748(3) 0.5456(3) 0.5414(3) 0.0216(9) Uani 1 1 d . A 1
H5A H -0.2030 0.6001 0.5901 0.026 Uiso 1 1 calc R A 1
H5B H -0.1943 0.5439 0.4735 0.026 Uiso 1 1 calc R A 1
C3 C -0.0032(3) 0.5043(3) 0.5161(3) 0.0171(9) Uani 1 1 d . A .
H3A H -0.0301 0.4346 0.5057 0.021 Uiso 1 1 calc R . .
H3B H -0.0284 0.4966 0.4454 0.021 Uiso 1 1 calc R . .
C2 C -0.0186(3) 0.6940(3) 0.6038(3) 0.0127(8) Uani 1 1 d . A .
H2A H -0.0467 0.6850 0.5328 0.015 Uiso 1 1 calc R . .
H2B H -0.0512 0.7437 0.6517 0.015 Uiso 1 1 calc R . .
C1 C -0.0205(3) 0.5941(3) 0.7026(3) 0.0137(8) Uani 1 1 d . A .
H1A H -0.0543 0.6443 0.7484 0.016 Uiso 1 1 calc R . .
H1B H -0.0487 0.5241 0.6909 0.016 Uiso 1 1 calc R . .
C4 C -0.0514(3) 0.5851(3) 0.5919(3) 0.0148(8) Uani 1 1 d . . .
C6 C -0.2295(8) 0.4461(7) 0.5187(7) 0.032(3) Uani 0.498(13) 1 d PU A 1
H6A H -0.2233 0.3891 0.4529 0.048 Uiso 0.498(13) 1 calc PR A 1
H6B H -0.3043 0.4431 0.5090 0.048 Uiso 0.498(13) 1 calc PR A 1
H6C H -0.1986 0.4375 0.5784 0.048 Uiso 0.498(13) 1 calc PR A 1
Br1 Br 0.48205(3) 0.86708(4) 0.91688(3) 0.02290(10) Uani 1 1 d . . .
O25 O 0.5684(3) 0.5298(2) 0.4611(2) 0.0310(8) Uani 1 1 d . . .
N7 N 0.5610(3) 0.6785(3) 0.6122(3) 0.0223(9) Uani 1 1 d . . .
C64 C 0.5573(3) 0.6201(3) 0.5079(3) 0.0227(10) Uani 1 1 d . . .
H64 H 0.5450 0.6523 0.4675 0.027 Uiso 1 1 calc R . .
C66 C 0.5387(4) 0.7829(3) 0.6573(3) 0.0241(10) Uani 1 1 d . . .
H66A H 0.5333 0.8053 0.6061 0.036 Uiso 1 1 calc R . .
H66B H 0.5961 0.8349 0.7244 0.036 Uiso 1 1 calc R . .
H66C H 0.4718 0.7777 0.6713 0.036 Uiso 1 1 calc R . .
C65 C 0.5719(5) 0.6301(4) 0.6774(4) 0.0392(14) Uani 1 1 d . . .
H65A H 0.5023 0.6059 0.6790 0.059 Uiso 1 1 calc R . .
H65B H 0.6194 0.6827 0.7506 0.059 Uiso 1 1 calc R . .
H65C H 0.6012 0.5697 0.6458 0.059 Uiso 1 1 calc R . .
O26 O -0.1288(2) 0.8170(2) 0.8170(2) 0.0268(7) Uani 1 1 d . . .
N8 N -0.2016(3) 0.9436(3) 0.9255(3) 0.0201(8) Uani 1 1 d . . .
C67 C -0.1590(3) 0.9004(4) 0.8469(3) 0.0229(10) Uani 1 1 d . . .
H67 H -0.1511 0.9362 0.8109 0.028 Uiso 1 1 calc R . .
C68 C -0.2106(4) 0.8975(4) 0.9912(4) 0.0247(11) Uani 1 1 d . . .
H68A H -0.2853 0.8724 0.9797 0.037 Uiso 1 1 calc R . .
H68B H -0.1734 0.9517 1.0671 0.037 Uiso 1 1 calc R . .
H68C H -0.1788 0.8381 0.9701 0.037 Uiso 1 1 calc R . .
C69 C -0.2363(4) 1.0412(3) 0.9528(4) 0.0316(11) Uani 1 1 d . . .
H69A H -0.1947 1.0973 1.0270 0.047 Uiso 1 1 calc R . .
H69B H -0.3114 1.0268 0.9450 0.047 Uiso 1 1 calc R . .
H69C H -0.2257 1.0639 0.9045 0.047 Uiso 1 1 calc R . .
O27 O 0.6243(3) 0.4665(3) 1.0313(3) 0.0428(9) Uani 1 1 d . . .
N6 N 0.5478(3) 0.5546(3) 0.9543(3) 0.0243(8) Uani 1 1 d . . .
C61 C 0.5935(4) 0.4781(4) 0.9557(4) 0.0300(11) Uani 1 1 d . . .
H61 H 0.6024 0.4286 0.8908 0.036 Uiso 1 1 calc R . .
C62 C 0.5268(5) 0.6340(4) 1.0494(4) 0.0395(13) Uani 1 1 d . . .
H62A H 0.5512 0.6222 1.1080 0.059 Uiso 1 1 calc R . .
H62B H 0.4507 0.6273 1.0316 0.059 Uiso 1 1 calc R . .
H62C H 0.5646 0.7051 1.0717 0.059 Uiso 1 1 calc R . .
C63 C 0.5153(4) 0.5599(5) 0.8567(4) 0.0427(13) Uani 1 1 d . . .
H63A H 0.5413 0.5097 0.8027 0.064 Uiso 1 1 calc R . .
H63B H 0.5452 0.6317 0.8752 0.064 Uiso 1 1 calc R . .
H63C H 0.4379 0.5416 0.8279 0.064 Uiso 1 1 calc R . .
O28 O 0.7683(3) 0.9321(3) 1.2342(3) 0.0456(10) Uani 1 1 d . . .
N4 N 0.5989(3) 0.9203(3) 1.2463(3) 0.0284(9) Uani 1 1 d . . .
C55 C 0.6749(4) 0.9368(4) 1.2061(4) 0.0310(11) Uani 1 1 d . . .
H55 H 0.6553 0.9533 1.1526 0.037 Uiso 1 1 calc R . .
C56 C 0.4901(4) 0.9254(4) 1.2061(4) 0.0337(12) Uani 1 1 d . . .
H56A H 0.4757 0.9848 1.2638 0.051 Uiso 1 1 calc R . .
H56B H 0.4394 0.8592 1.1817 0.051 Uiso 1 1 calc R . .
H56C H 0.4829 0.9355 1.1461 0.051 Uiso 1 1 calc R . .
C57 C 0.6231(5) 0.8930(5) 1.3282(5) 0.0524(15) Uani 1 1 d . . .
H57A H 0.5762 0.8238 1.3008 0.079 Uiso 1 1 calc R . .
H57B H 0.6123 0.9468 1.3929 0.079 Uiso 1 1 calc R . .
H57C H 0.6968 0.8903 1.3455 0.079 Uiso 1 1 calc R . .
O29 O 0.7074(3) 1.2009(3) 0.8044(3) 0.0504(10) Uani 1 1 d . . .
N9 N 0.5584(3) 1.1446(3) 0.8337(3) 0.0248(9) Uani 1 1 d . . .
C60 C 0.6491(4) 1.2145(4) 0.8597(4) 0.0307(11) Uani 1 1 d . . .
H60 H 0.6703 1.2800 0.9264 0.037 Uiso 1 1 calc R . .
C58 C 0.4974(4) 1.1642(4) 0.9057(4) 0.0329(11) Uani 1 1 d . . .
H58A H 0.4976 1.1122 0.9267 0.049 Uiso 1 1 calc R . .
H58B H 0.4245 1.1580 0.8689 0.049 Uiso 1 1 calc R . .
H58C H 0.5293 1.2356 0.9697 0.049 Uiso 1 1 calc R . .
C59 C 0.5194(4) 1.0427(4) 0.7313(5) 0.0470(16) Uani 1 1 d . . .
H59A H 0.4496 1.0377 0.6888 0.070 Uiso 1 1 calc R . .
H59B H 0.5138 0.9851 0.7445 0.070 Uiso 1 1 calc R . .
H59C H 0.5687 1.0372 0.6920 0.070 Uiso 1 1 calc R . .
N1 N -0.0090(3) 0.7638(2) 0.2292(3) 0.0139(7) Uani 1 1 d . . .
C7 C -0.0792(3) 0.7423(3) 0.1199(3) 0.0161(8) Uani 1 1 d . . .
H7A H -0.1448 0.7632 0.1283 0.019 Uiso 1 1 calc R . .
H7B H -0.0411 0.7886 0.1026 0.019 Uiso 1 1 calc R . .
C8 C -0.1104(3) 0.6276(3) 0.0241(3) 0.0162(9) Uani 1 1 d . . .
H8A H -0.0460 0.6045 0.0151 0.019 Uiso 1 1 calc R . .
H8B H -0.1528 0.5803 0.0376 0.019 Uiso 1 1 calc R . .
C9 C -0.1757(3) 0.6199(3) -0.0789(3) 0.0189(9) Uani 1 1 d . . .
H9A H -0.1343 0.6701 -0.0898 0.023 Uiso 1 1 calc R . .
H9B H -0.2412 0.6409 -0.0701 0.023 Uiso 1 1 calc R . .
C10 C -0.2060(4) 0.5051(3) -0.1806(4) 0.0273(11) Uani 1 1 d . . .
H10A H -0.2490 0.5032 -0.2436 0.041 Uiso 1 1 calc R . .
H10B H -0.2464 0.4550 -0.1698 0.041 Uiso 1 1 calc R . .
H10C H -0.1414 0.4854 -0.1917 0.041 Uiso 1 1 calc R . .
C11 C 0.1031(3) 0.7537(3) 0.2234(3) 0.0169(9) Uani 1 1 d . . .
H11A H 0.0961 0.6798 0.1675 0.020 Uiso 1 1 calc R . .
H11B H 0.1294 0.8000 0.2001 0.020 Uiso 1 1 calc R . .
C12 C 0.1876(4) 0.7823(4) 0.3293(3) 0.0263(11) Uani 1 1 d . . .
H12A H 0.1869 0.8511 0.3888 0.032 Uiso 1 1 calc R . .
H12B H 0.1697 0.7278 0.3459 0.032 Uiso 1 1 calc R . .
C13 C 0.2986(4) 0.7894(4) 0.3205(4) 0.0252(10) Uani 1 1 d . . .
H13A H 0.3180 0.8473 0.3088 0.030 Uiso 1 1 calc R . .
H13B H 0.2974 0.7224 0.2574 0.030 Uiso 1 1 calc R . .
C14 C 0.3836(4) 0.8098(4) 0.4209(4) 0.0355(12) Uani 1 1 d . . .
H14A H 0.4521 0.8108 0.4099 0.053 Uiso 1 1 calc R . .
H14B H 0.3643 0.7534 0.4338 0.053 Uiso 1 1 calc R . .
H14C H 0.3884 0.8782 0.4830 0.053 Uiso 1 1 calc R . .
C15 C -0.0542(3) 0.6844(3) 0.2554(3) 0.0158(8) Uani 1 1 d . . .
H15A H -0.0055 0.7011 0.3247 0.019 Uiso 1 1 calc R . .
H15B H -0.0554 0.6126 0.1998 0.019 Uiso 1 1 calc R . .
C16 C -0.1672(3) 0.6824(3) 0.2626(3) 0.0212(9) Uani 1 1 d . . .
H16A H -0.2168 0.6681 0.1948 0.025 Uiso 1 1 calc R . .
H16B H -0.1665 0.7523 0.3215 0.025 Uiso 1 1 calc R . .
C17 C -0.2051(3) 0.5953(4) 0.2836(4) 0.0248(10) Uani 1 1 d . . .
H17A H -0.2160 0.5249 0.2196 0.030 Uiso 1 1 calc R . .
H17B H -0.1493 0.6030 0.3444 0.030 Uiso 1 1 calc R . .
C18 C -0.3087(4) 0.6008(4) 0.3092(4) 0.0295(11) Uani 1 1 d . . .
H18A H -0.3657 0.5875 0.2471 0.044 Uiso 1 1 calc R . .
H18B H -0.2992 0.6712 0.3710 0.044 Uiso 1 1 calc R . .
H18C H -0.3271 0.5471 0.3259 0.044 Uiso 1 1 calc R . .
C19 C -0.0018(3) 0.8782(3) 0.3196(3) 0.0190(9) Uani 1 1 d . . .
H19A H -0.0745 0.8840 0.3168 0.023 Uiso 1 1 calc R . .
H19B H 0.0348 0.8881 0.3897 0.023 Uiso 1 1 calc R . .
C20 C 0.0558(4) 0.9685(3) 0.3141(4) 0.0348(12) Uani 1 1 d . . .
H20A H 0.0166 0.9641 0.2476 0.042 Uiso 1 1 calc R . .
H20B H 0.1276 0.9622 0.3131 0.042 Uiso 1 1 calc R . .
C21 C 0.0636(4) 1.0772(4) 0.4139(4) 0.0342(13) Uani 1 1 d . . .
H21A H 0.0783 1.1334 0.3987 0.041 Uiso 1 1 calc R . .
H21B H -0.0056 1.0748 0.4250 0.041 Uiso 1 1 calc R . .
C22 C 0.1483(4) 1.1066(4) 0.5162(4) 0.0376(13) Uani 1 1 d . . .
H22A H 0.2171 1.1079 0.5057 0.056 Uiso 1 1 calc R . .
H22B H 0.1318 1.0542 0.5349 0.056 Uiso 1 1 calc R . .
H22C H 0.1509 1.1767 0.5743 0.056 Uiso 1 1 calc R . .
N3 N 0.3246(3) 1.2880(3) 1.2987(3) 0.0165(7) Uani 1 1 d . . .
C39 C 0.2100(3) 1.2144(3) 1.2531(3) 0.0180(9) Uani 1 1 d . . .
H39A H 0.1811 1.1869 1.1755 0.022 Uiso 1 1 calc R . .
H39B H 0.2151 1.1530 1.2602 0.022 Uiso 1 1 calc R . .
C40 C 0.1302(3) 1.2644(3) 1.3050(3) 0.0178(9) Uani 1 1 d . . .
H40A H 0.1298 1.3310 1.3067 0.021 Uiso 1 1 calc R . .
H40B H 0.1508 1.2813 1.3796 0.021 Uiso 1 1 calc R . .
C41 C 0.0190(3) 1.1857(3) 1.2393(3) 0.0208(9) Uani 1 1 d . . .
H41A H -0.0030 1.1745 1.1669 0.025 Uiso 1 1 calc R . .
H41B H 0.0226 1.1168 1.2310 0.025 Uiso 1 1 calc R . .
C42 C -0.0662(3) 1.2235(3) 1.2909(3) 0.0236(10) Uani 1 1 d . . .
H42A H -0.1330 1.1675 1.2492 0.035 Uiso 1 1 calc R . .
H42B H -0.0764 1.2872 1.2916 0.035 Uiso 1 1 calc R . .
H42C H -0.0428 1.2395 1.3645 0.035 Uiso 1 1 calc R . .
C43 C 0.3783(3) 1.3260(3) 1.4175(3) 0.0195(9) Uani 1 1 d . . .
H43A H 0.3336 1.3632 1.4583 0.023 Uiso 1 1 calc R . .
H43B H 0.4469 1.3783 1.4453 0.023 Uiso 1 1 calc R . .
C44 C 0.3987(4) 1.2389(4) 1.4408(3) 0.0289(10) Uani 1 1 d . . .
H44A H 0.3305 1.1881 1.4176 0.035 Uiso 1 1 calc R . .
H44B H 0.4421 1.1996 1.3995 0.035 Uiso 1 1 calc R . .
C45 C 0.4567(4) 1.2883(4) 1.5615(3) 0.0307(11) Uani 1 1 d . . .
H45A H 0.4121 1.3262 1.6020 0.037 Uiso 1 1 calc R . .
H45B H 0.5234 1.3410 1.5846 0.037 Uiso 1 1 calc R . .
C46 C 0.4826(4) 1.2052(4) 1.5901(4) 0.0392(13) Uani 1 1 d . . .
H46A H 0.5157 1.1589 1.5414 0.059 Uiso 1 1 calc R . .
H46B H 0.4172 1.1627 1.5829 0.059 Uiso 1 1 calc R . .
H46C H 0.5313 1.2419 1.6641 0.059 Uiso 1 1 calc R . .
C47 C 0.3230(3) 1.3877(3) 1.2941(3) 0.0174(8) Uani 1 1 d . . .
H47A H 0.3970 1.4292 1.3190 0.021 Uiso 1 1 calc R . .
H47B H 0.2893 1.4316 1.3450 0.021 Uiso 1 1 calc R . .
C48 C 0.2641(3) 1.3673(3) 1.1817(3) 0.0217(9) Uani 1 1 d . . .
H48A H 0.1881 1.3325 1.1587 0.026 Uiso 1 1 calc R . .
H48B H 0.2937 1.3197 1.1286 0.026 Uiso 1 1 calc R . .
C49 C 0.2772(4) 1.4751(4) 1.1874(4) 0.0251(11) Uani 1 1 d . . .
H49A H 0.2282 1.4631 1.1204 0.030 Uiso 1 1 calc R . .
H49B H 0.2563 1.5251 1.2475 0.030 Uiso 1 1 calc R . .
C50 C 0.3896(4) 1.5264(3) 1.2027(4) 0.0292(11) Uani 1 1 d . . .
H50A H 0.4154 1.4740 1.1503 0.044 Uiso 1 1 calc R . .
H50B H 0.4363 1.5523 1.2753 0.044 Uiso 1 1 calc R . .
H50C H 0.3891 1.5858 1.1924 0.044 Uiso 1 1 calc R . .
C51 C 0.3861(3) 1.2215(3) 1.2282(3) 0.0189(9) Uani 1 1 d . . .
H51A H 0.3864 1.1585 1.2335 0.023 Uiso 1 1 calc R . .
H51B H 0.3472 1.1960 1.1526 0.023 Uiso 1 1 calc R . .
C52 C 0.5020(3) 1.2798(3) 1.2568(3) 0.0248(10) Uani 1 1 d . . .
H52A H 0.5422 1.3066 1.3324 0.030 Uiso 1 1 calc R . .
H52B H 0.5032 1.3410 1.2483 0.030 Uiso 1 1 calc R . .
C53 C 0.5541(4) 1.2030(4) 1.1825(4) 0.0308(11) Uani 1 1 d . . .
H53A H 0.5640 1.1491 1.2007 0.037 Uiso 1 1 calc R . .
H53B H 0.5060 1.1659 1.1073 0.037 Uiso 1 1 calc R . .
C54 C 0.6620(4) 1.2599(4) 1.1917(4) 0.0439(15) Uani 1 1 d . . .
H54A H 0.6932 1.2075 1.1462 0.066 Uiso 1 1 calc R . .
H54B H 0.7094 1.2986 1.2664 0.066 Uiso 1 1 calc R . .
H54C H 0.6520 1.3096 1.1685 0.066 Uiso 1 1 calc R . .
N2 N -0.0160(3) 1.2212(3) 0.7685(3) 0.0134(7) Uani 1 1 d . . .
C35 C 0.1045(3) 1.2287(3) 0.8024(3) 0.0177(9) Uani 1 1 d . . .
H35A H 0.1206 1.2061 0.8542 0.021 Uiso 1 1 calc R . .
H35B H 0.1202 1.1785 0.7383 0.021 Uiso 1 1 calc R . .
C36 C 0.1794(3) 1.3413(3) 0.8539(3) 0.0188(9) Uani 1 1 d . . .
H36A H 0.1649 1.3923 0.9184 0.023 Uiso 1 1 calc R . .
H36B H 0.1652 1.3643 0.8023 0.023 Uiso 1 1 calc R . .
C37 C 0.2980(3) 1.3413(3) 0.8858(3) 0.0211(9) Uani 1 1 d . . .
H37A H 0.3421 1.4154 0.9357 0.025 Uiso 1 1 calc R . .
H37B H 0.3080 1.3039 0.9244 0.025 Uiso 1 1 calc R . .
C38 C 0.3370(4) 1.2879(4) 0.7887(4) 0.0277(11) Uani 1 1 d . . .
H38A H 0.2941 1.2143 0.7391 0.042 Uiso 1 1 calc R . .
H38B H 0.4113 1.2894 0.8140 0.042 Uiso 1 1 calc R . .
H38C H 0.3303 1.3263 0.7518 0.042 Uiso 1 1 calc R . .
C23 C -0.0441(3) 1.2435(3) 0.6771(3) 0.0152(8) Uani 1 1 d . . .
H23A H -0.0055 1.3175 0.7065 0.018 Uiso 1 1 calc R . .
H23B H -0.0170 1.1969 0.6208 0.018 Uiso 1 1 calc R . .
C24 C -0.1627(3) 1.2281(3) 0.6232(3) 0.0176(9) Uani 1 1 d . . .
H24A H -0.2056 1.1626 0.6109 0.021 Uiso 1 1 calc R . .
H24B H -0.1858 1.2885 0.6710 0.021 Uiso 1 1 calc R . .
C25 C -0.1804(4) 1.2205(5) 0.5155(4) 0.0403(13) Uani 1 1 d . . .
H25A H -0.1605 1.1577 0.4670 0.048 Uiso 1 1 calc R . .
H25B H -0.1331 1.2839 0.5280 0.048 Uiso 1 1 calc R . .
C26 C -0.2960(4) 1.2120(6) 0.4597(5) 0.069(2) Uani 1 1 d . . .
H26A H -0.3021 1.2080 0.3923 0.103 Uiso 1 1 calc R . .
H26B H -0.3160 1.2744 0.5067 0.103 Uiso 1 1 calc R . .
H26C H -0.3432 1.1481 0.4449 0.103 Uiso 1 1 calc R . .
C31 C -0.0459(3) 1.3053(3) 0.8619(3) 0.0154(8) Uani 1 1 d . . .
H31A H -0.0054 1.3766 0.8850 0.018 Uiso 1 1 calc R . .
H31B H -0.1219 1.2998 0.8349 0.018 Uiso 1 1 calc R . .
C32 C -0.0247(3) 1.2946(3) 0.9599(3) 0.0186(9) Uani 1 1 d . . .
H32A H 0.0501 1.2951 0.9853 0.022 Uiso 1 1 calc R . .
H32B H -0.0704 1.2268 0.9403 0.022 Uiso 1 1 calc R . .
C33 C -0.0491(4) 1.3904(3) 1.0512(3) 0.0210(9) Uani 1 1 d . . .
H33A H 0.0031 1.4569 1.0765 0.025 Uiso 1 1 calc R . .
H33B H -0.1202 1.3956 1.0215 0.025 Uiso 1 1 calc R . .
C34 C -0.0451(4) 1.3780(4) 1.1482(4) 0.0303(11) Uani 1 1 d . . .
H34A H -0.1021 1.3168 1.1252 0.045 Uiso 1 1 calc R . .
H34B H -0.0539 1.4420 1.2057 0.045 Uiso 1 1 calc R . .
H34C H 0.0233 1.3674 1.1744 0.045 Uiso 1 1 calc R . .
C27 C -0.0806(3) 1.1097(3) 0.7305(3) 0.0159(8) Uani 1 1 d . . .
H27A H -0.1537 1.1121 0.7292 0.019 Uiso 1 1 calc R . .
H27B H -0.0498 1.0921 0.7841 0.019 Uiso 1 1 calc R . .
C28 C -0.0858(3) 1.0189(3) 0.6187(3) 0.0170(9) Uani 1 1 d . . .
H28A H -0.1254 1.0300 0.5627 0.020 Uiso 1 1 calc R . .
H28B H -0.0132 1.0198 0.6160 0.020 Uiso 1 1 calc R . .
C29 C -0.1412(3) 0.9099(3) 0.5961(4) 0.0208(9) Uani 1 1 d . . .
H29A H -0.1358 0.8534 0.5285 0.025 Uiso 1 1 calc R . .
H29B H -0.1024 0.9014 0.6544 0.025 Uiso 1 1 calc R . .
C30 C -0.2594(3) 0.8934(4) 0.5870(4) 0.0277(11) Uani 1 1 d . . .
H30A H -0.3002 0.8944 0.5250 0.041 Uiso 1 1 calc R . .
H30B H -0.2664 0.9504 0.6523 0.041 Uiso 1 1 calc R . .
H30C H -0.2864 0.8251 0.5779 0.041 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O13 1.696(3) . ?
Mo1 O14 1.708(3) . ?
Mo1 O7 1.852(3) . ?
Mo1 O12 2.094(3) . ?
Mo1 O1 2.303(3) . ?
Mo1 O6 2.262(3) . ?
Mo2 O16 1.709(3) . ?
Mo2 O15 1.692(3) . ?
Mo2 O7 1.987(3) . ?
Mo2 O8 1.899(3) . ?
Mo2 O1 2.396(3) . ?
Mo2 O4 2.288(3) . ?
Mo3 O17 1.701(3) . ?
Mo3 O18 1.702(3) . ?
Mo3 O8 1.949(3) . ?
Mo3 O9 1.926(3) . ?
Mo3 O2 2.311(3) . ?
Mo3 O4 2.335(3) . ?
Mo4 O20 1.707(3) . ?
Mo4 O19 1.703(3) . ?
Mo4 O9 1.912(3) . ?
Mo4 O10 1.950(3) . ?
Mo4 O2 2.316(3) . ?
Mo4 O5 2.325(3) . ?
Mo5 O21 1.694(3) . ?
Mo5 O22 1.712(3) . ?
Mo5 O10 1.905(3) . ?
Mo5 O11 1.977(3) . ?
Mo5 O3 2.381(3) . ?
Mo5 O5 2.303(3) . ?
Mo6 O24 1.700(3) . ?
Mo6 O23 1.701(3) . ?
Mo6 O11 1.859(3) . ?
Mo6 O12 2.082(3) . ?
Mo6 O3 2.304(3) . ?
Mo6 O6 2.280(3) . ?
Cr1 O3 1.965(3) . ?
Cr1 O1 1.965(3) . ?
Cr1 O2 1.951(3) . ?
Cr1 O6 1.995(3) . ?
Cr1 O4 1.979(3) . ?
Cr1 O5 1.976(3) . ?
O12 C3 1.451(5) . ?
O3 C2 1.445(5) . ?
O1 C1 1.434(5) . ?
O2 H2 0.9800 . ?
O6 H6 0.9800 . ?
O4 H4 0.9800 . ?
O5 H5 0.9800 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.531(5) . ?
C5 C6 1.395(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.518(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C4 1.523(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C4 1.534(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O25 C64 1.210(5) . ?
N7 C64 1.343(5) . ?
N7 C66 1.448(5) . ?
N7 C65 1.451(6) . ?
C64 H64 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
O26 C67 1.238(5) . ?
N8 C67 1.328(5) . ?
N8 C68 1.455(6) . ?
N8 C69 1.455(5) . ?
C67 H67 0.9300 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
O27 C61 1.203(6) . ?
N6 C61 1.346(6) . ?
N6 C62 1.447(6) . ?
N6 C63 1.458(6) . ?
C61 H61 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
O28 C55 1.231(5) . ?
N4 C55 1.343(6) . ?
N4 C56 1.450(6) . ?
N4 C57 1.440(6) . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
O29 C60 1.222(5) . ?
N9 C60 1.327(5) . ?
N9 C58 1.431(5) . ?
N9 C59 1.435(6) . ?
C60 H60 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
N1 C7 1.524(5) . ?
N1 C11 1.528(5) . ?
N1 C15 1.510(5) . ?
N1 C19 1.532(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.505(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.514(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.540(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.523(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.504(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.509(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.523(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.523(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.509(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.504(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.533(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.483(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N3 C39 1.534(5) . ?
N3 C43 1.514(5) . ?
N3 C47 1.506(5) . ?
N3 C51 1.521(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.506(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.513(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.520(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.521(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.513(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.528(7) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.527(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.537(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.501(6) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.518(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.517(5) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.511(6) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
N2 C35 1.529(5) . ?
N2 C23 1.525(5) . ?
N2 C31 1.522(4) . ?
N2 C27 1.515(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.530(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.529(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.521(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.518(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.509(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.517(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.508(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.545(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.531(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.522(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.523(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.519(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
O13 Mo1 O14 105.94(15) . . ?
O13 Mo1 O7 103.69(14) . . ?
O13 Mo1 O12 98.29(13) . . ?
O13 Mo1 O1 162.26(13) . . ?
O13 Mo1 O6 91.76(13) . . ?
O14 Mo1 O7 104.53(14) . . ?
O14 Mo1 O12 90.80(14) . . ?
O14 Mo1 O1 91.45(13) . . ?
O14 Mo1 O6 155.67(14) . . ?
O7 Mo1 O12 148.31(12) . . ?
O7 Mo1 O1 74.53(12) . . ?
O7 Mo1 O6 86.79(12) . . ?
O12 Mo1 O1 77.57(11) . . ?
O12 Mo1 O6 69.85(11) . . ?
O6 Mo1 O1 70.57(10) . . ?
O16 Mo2 O7 99.53(13) . . ?
O16 Mo2 O8 98.29(13) . . ?
O16 Mo2 O1 88.05(13) . . ?
O16 Mo2 O4 156.29(13) . . ?
O15 Mo2 O16 105.89(15) . . ?
O15 Mo2 O7 97.54(13) . . ?
O15 Mo2 O8 102.78(14) . . ?
O15 Mo2 O1 163.06(12) . . ?
O15 Mo2 O4 97.48(13) . . ?
O7 Mo2 O1 70.17(11) . . ?
O7 Mo2 O4 81.00(11) . . ?
O8 Mo2 O7 148.06(12) . . ?
O8 Mo2 O1 84.21(12) . . ?
O8 Mo2 O4 72.19(11) . . ?
O4 Mo2 O1 69.69(9) . . ?
O17 Mo3 O18 105.04(15) . . ?
O17 Mo3 O8 100.95(14) . . ?
O17 Mo3 O9 98.65(14) . . ?
O17 Mo3 O2 162.51(13) . . ?
O17 Mo3 O4 95.29(13) . . ?
O18 Mo3 O8 96.95(13) . . ?
O18 Mo3 O9 102.20(14) . . ?
O18 Mo3 O2 91.29(13) . . ?
O18 Mo3 O4 157.91(12) . . ?
O8 Mo3 O2 82.88(12) . . ?
O8 Mo3 O4 70.31(11) . . ?
O9 Mo3 O8 147.91(12) . . ?
O9 Mo3 O2 71.28(11) . . ?
O9 Mo3 O4 82.83(11) . . ?
O2 Mo3 O4 69.73(10) . . ?
O20 Mo4 O9 102.05(14) . . ?
O20 Mo4 O10 96.72(14) . . ?
O20 Mo4 O2 93.47(13) . . ?
O20 Mo4 O5 160.06(12) . . ?
O19 Mo4 O20 105.59(15) . . ?
O19 Mo4 O9 98.17(14) . . ?
O19 Mo4 O10 101.12(13) . . ?
O19 Mo4 O2 159.99(13) . . ?
O19 Mo4 O5 92.33(13) . . ?
O9 Mo4 O10 148.29(12) . . ?
O9 Mo4 O2 71.40(11) . . ?
O9 Mo4 O5 83.57(11) . . ?
O10 Mo4 O2 82.23(12) . . ?
O10 Mo4 O5 70.79(11) . . ?
O2 Mo4 O5 69.96(9) . . ?
O21 Mo5 O22 105.29(14) . . ?
O21 Mo5 O10 101.69(13) . . ?
O21 Mo5 O11 97.97(13) . . ?
O21 Mo5 O3 164.41(13) . . ?
O21 Mo5 O5 98.33(13) . . ?
O22 Mo5 O10 99.36(13) . . ?
O22 Mo5 O11 99.76(13) . . ?
O22 Mo5 O3 87.91(12) . . ?
O22 Mo5 O5 156.12(12) . . ?
O10 Mo5 O11 147.76(12) . . ?
O10 Mo5 O3 83.90(11) . . ?
O10 Mo5 O5 72.02(12) . . ?
O11 Mo5 O3 71.14(11) . . ?
O11 Mo5 O5 80.09(11) . . ?
O5 Mo5 O3 69.31(9) . . ?
O24 Mo6 O11 104.44(14) . . ?
O24 Mo6 O12 90.85(13) . . ?
O24 Mo6 O3 91.58(13) . . ?
O24 Mo6 O6 155.58(13) . . ?
O23 Mo6 O24 106.60(15) . . ?
O23 Mo6 O11 103.13(14) . . ?
O23 Mo6 O12 98.71(13) . . ?
O23 Mo6 O3 161.47(13) . . ?
O23 Mo6 O6 91.30(13) . . ?
O11 Mo6 O12 148.26(11) . . ?
O11 Mo6 O3 74.91(11) . . ?
O11 Mo6 O6 86.93(12) . . ?
O12 Mo6 O3 77.05(11) . . ?
O12 Mo6 O6 69.69(10) . . ?
O6 Mo6 O3 70.26(10) . . ?
O3 Cr1 O6 83.52(12) . . ?
O3 Cr1 O4 177.64(15) . . ?
O3 Cr1 O5 85.07(12) . . ?
O1 Cr1 O3 92.61(13) . . ?
O1 Cr1 O6 83.52(12) . . ?
O1 Cr1 O4 85.53(12) . . ?
O1 Cr1 O5 177.11(14) . . ?
O2 Cr1 O3 96.61(13) . . ?
O2 Cr1 O1 96.70(12) . . ?
O2 Cr1 O6 179.74(18) . . ?
O2 Cr1 O4 85.05(12) . . ?
O2 Cr1 O5 85.29(12) . . ?
O4 Cr1 O6 94.82(13) . . ?
O5 Cr1 O6 94.50(12) . . ?
O5 Cr1 O4 96.75(12) . . ?
Mo1 O7 Mo2 120.56(15) . . ?
Mo2 O8 Mo3 120.14(14) . . ?
Mo4 O9 Mo3 119.86(15) . . ?
Mo5 O10 Mo4 119.63(15) . . ?
Mo6 O11 Mo5 119.07(14) . . ?
Mo6 O12 Mo1 113.56(13) . . ?
C3 O12 Mo1 119.6(2) . . ?
C3 O12 Mo6 120.0(2) . . ?
Mo6 O3 Mo5 89.81(10) . . ?
Cr1 O3 Mo5 101.53(11) . . ?
Cr1 O3 Mo6 102.92(13) . . ?
C2 O3 Mo5 121.5(2) . . ?
C2 O3 Mo6 119.0(2) . . ?
C2 O3 Cr1 117.3(2) . . ?
Mo1 O1 Mo2 90.40(10) . . ?
Cr1 O1 Mo1 102.51(12) . . ?
Cr1 O1 Mo2 100.66(12) . . ?
C1 O1 Mo1 117.9(2) . . ?
C1 O1 Mo2 122.0(2) . . ?
C1 O1 Cr1 118.3(2) . . ?
Mo3 O2 Mo4 91.73(10) . . ?
Mo3 O2 H2 118.2 . . ?
Mo4 O2 H2 118.2 . . ?
Cr1 O2 Mo3 103.46(13) . . ?
Cr1 O2 Mo4 102.90(12) . . ?
Cr1 O2 H2 118.2 . . ?
Mo1 O6 Mo6 100.58(11) . . ?
Mo1 O6 H6 116.1 . . ?
Mo6 O6 H6 116.1 . . ?
Cr1 O6 Mo1 102.99(12) . . ?
Cr1 O6 Mo6 102.81(13) . . ?
Cr1 O6 H6 116.1 . . ?
Mo2 O4 Mo3 92.32(10) . . ?
Mo2 O4 H4 118.2 . . ?
Mo3 O4 H4 118.2 . . ?
Cr1 O4 Mo2 104.02(12) . . ?
Cr1 O4 Mo3 101.74(12) . . ?
Cr1 O4 H4 118.2 . . ?
Mo4 O5 H5 118.2 . . ?
Mo5 O5 Mo4 92.12(11) . . ?
Mo5 O5 H5 118.2 . . ?
Cr1 O5 Mo4 101.83(12) . . ?
Cr1 O5 Mo5 103.95(12) . . ?
Cr1 O5 H5 118.2 . . ?
H5A C5 H5B 106.9 . . ?
C4 C5 H5A 107.3 . . ?
C4 C5 H5B 107.3 . . ?
C6 C5 H5A 107.3 . . ?
C6 C5 H5B 107.3 . . ?
C6 C5 C4 120.2(5) . . ?
O12 C3 H3A 108.6 . . ?
O12 C3 H3B 108.6 . . ?
O12 C3 C4 114.7(3) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
O3 C2 H2A 108.9 . . ?
O3 C2 H2B 108.9 . . ?
O3 C2 C4 113.2(3) . . ?
H2A C2 H2B 107.8 . . ?
C4 C2 H2A 108.9 . . ?
C4 C2 H2B 108.9 . . ?
O1 C1 H1A 108.9 . . ?
O1 C1 H1B 108.9 . . ?
O1 C1 C4 113.4(3) . . ?
H1A C1 H1B 107.7 . . ?
C4 C1 H1A 108.9 . . ?
C4 C1 H1B 108.9 . . ?
C3 C4 C5 109.2(3) . . ?
C3 C4 C2 110.6(3) . . ?
C3 C4 C1 110.6(3) . . ?
C2 C4 C5 106.5(3) . . ?
C2 C4 C1 112.3(3) . . ?
C1 C4 C5 107.4(3) . . ?
C64 N7 C66 121.8(4) . . ?
C64 N7 C65 119.5(4) . . ?
C66 N7 C65 118.1(4) . . ?
O25 C64 N7 126.7(5) . . ?
O25 C64 H64 116.7 . . ?
N7 C64 H64 116.7 . . ?
N7 C66 H66A 109.5 . . ?
N7 C66 H66B 109.5 . . ?
N7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N7 C65 H65A 109.5 . . ?
N7 C65 H65B 109.5 . . ?
N7 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 N8 C68 121.0(4) . . ?
C67 N8 C69 121.6(4) . . ?
C68 N8 C69 117.4(4) . . ?
O26 C67 N8 126.0(4) . . ?
O26 C67 H67 117.0 . . ?
N8 C67 H67 117.0 . . ?
N8 C68 H68A 109.5 . . ?
N8 C68 H68B 109.5 . . ?
N8 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N8 C69 H69A 109.5 . . ?
N8 C69 H69B 109.5 . . ?
N8 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C61 N6 C62 121.3(4) . . ?
C61 N6 C63 121.6(4) . . ?
C62 N6 C63 117.1(4) . . ?
O27 C61 N6 127.4(4) . . ?
O27 C61 H61 116.3 . . ?
N6 C61 H61 116.3 . . ?
N6 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
N6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N6 C63 H63A 109.5 . . ?
N6 C63 H63B 109.5 . . ?
N6 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C55 N4 C56 121.3(4) . . ?
C55 N4 C57 120.4(4) . . ?
C57 N4 C56 118.3(4) . . ?
O28 C55 N4 125.4(5) . . ?
O28 C55 H55 117.3 . . ?
N4 C55 H55 117.3 . . ?
N4 C56 H56A 109.5 . . ?
N4 C56 H56B 109.5 . . ?
N4 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N4 C57 H57A 109.5 . . ?
N4 C57 H57B 109.5 . . ?
N4 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 N9 C58 122.7(4) . . ?
C60 N9 C59 120.2(4) . . ?
C59 N9 C58 117.0(4) . . ?
O29 C60 N9 126.1(4) . . ?
O29 C60 H60 116.9 . . ?
N9 C60 H60 116.9 . . ?
N9 C58 H58A 109.5 . . ?
N9 C58 H58B 109.5 . . ?
N9 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N9 C59 H59A 109.5 . . ?
N9 C59 H59B 109.5 . . ?
N9 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C7 N1 C11 108.4(3) . . ?
C15 N1 C7 112.2(3) . . ?
C15 N1 C11 108.4(3) . . ?
C15 N1 C19 108.8(3) . . ?
C19 N1 C7 108.7(3) . . ?
C19 N1 C11 110.4(3) . . ?
N1 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 N1 116.0(3) . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 C7 109.8(3) . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C8 C9 C10 112.1(3) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 108.3 . . ?
N1 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 N1 115.7(3) . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.3(3) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C12 C13 C14 112.9(4) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 108.4 . . ?
N1 C15 H15B 108.4 . . ?
N1 C15 C16 115.6(3) . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C15 C16 C17 110.1(3) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C16 112.6(4) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 108.4 . . ?
N1 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 N1 115.6(3) . . ?
C20 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
C19 C20 C21 109.4(4) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.9(5) . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C43 N3 C39 110.9(3) . . ?
C43 N3 C51 111.1(3) . . ?
C47 N3 C39 111.3(3) . . ?
C47 N3 C43 106.8(3) . . ?
C47 N3 C51 110.4(3) . . ?
C51 N3 C39 106.4(3) . . ?
N3 C39 H39A 108.1 . . ?
N3 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
C40 C39 N3 116.7(3) . . ?
C40 C39 H39A 108.1 . . ?
C40 C39 H39B 108.1 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
C39 C40 C41 109.1(3) . . ?
H40A C40 H40B 108.3 . . ?
C41 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 C40 113.5(3) . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 H43A 108.2 . . ?
N3 C43 H43B 108.2 . . ?
N3 C43 C44 116.2(3) . . ?
H43A C43 H43B 107.4 . . ?
C44 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 C43 110.7(4) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C44 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
C44 C45 C46 113.3(4) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3 C47 H47A 108.4 . . ?
N3 C47 H47B 108.4 . . ?
N3 C47 C48 115.5(3) . . ?
H47A C47 H47B 107.5 . . ?
C48 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C47 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
C47 C48 C49 109.7(3) . . ?
H48A C48 H48B 108.2 . . ?
C49 C48 H48A 109.7 . . ?
C49 C48 H48B 109.7 . . ?
C48 C49 H49A 108.7 . . ?
C48 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 C48 114.2(4) . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C51 H51A 108.4 . . ?
N3 C51 H51B 108.4 . . ?
H51A C51 H51B 107.4 . . ?
C52 C51 N3 115.7(3) . . ?
C52 C51 H51A 108.4 . . ?
C52 C51 H51B 108.4 . . ?
C51 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
C51 C52 C53 109.8(3) . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 C52 112.8(4) . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C23 N2 C35 108.7(3) . . ?
C31 N2 C35 112.1(3) . . ?
C31 N2 C23 106.9(3) . . ?
C27 N2 C35 109.4(3) . . ?
C27 N2 C23 110.7(3) . . ?
C27 N2 C31 109.0(3) . . ?
N2 C35 H35A 108.6 . . ?
N2 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 N2 114.8(3) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C35 C36 C37 111.1(3) . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C36 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C36 113.6(4) . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C23 H23A 108.0 . . ?
N2 C23 H23B 108.0 . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 N2 117.0(3) . . ?
C24 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 C23 110.2(3) . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C24 C25 C26 113.4(4) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C31 H31A 108.7 . . ?
N2 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 N2 114.3(3) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
C31 C32 C33 108.5(3) . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C32 112.1(3) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C27 H27A 108.3 . . ?
N2 C27 H27B 108.3 . . ?
N2 C27 C28 115.7(3) . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C27 110.5(3) . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C28 C29 H29A 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 C28 115.1(4) . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 O12 C3 C4 74.1(4) . . . . ?
Mo1 O1 C1 C4 -66.4(4) . . . . ?
Mo2 O1 C1 C4 -176.3(2) . . . . ?
Mo5 O3 C2 C4 174.7(2) . . . . ?
Mo6 O12 C3 C4 -75.1(4) . . . . ?
Mo6 O3 C2 C4 65.2(4) . . . . ?
Cr1 O3 C2 C4 -59.9(3) . . . . ?
Cr1 O1 C1 C4 58.0(4) . . . . ?
O13 Mo1 O7 Mo2 -178.93(16) . . . . ?
O13 Mo1 O12 Mo6 -67.78(16) . . . . ?
O13 Mo1 O12 C3 141.2(3) . . . . ?
O13 Mo1 O1 Mo2 -100.3(4) . . . . ?
O13 Mo1 O1 Cr1 0.7(5) . . . . ?
O13 Mo1 O1 C1 132.6(4) . . . . ?
O13 Mo1 O6 Mo6 80.38(14) . . . . ?
O13 Mo1 O6 Cr1 -173.69(14) . . . . ?
O14 Mo1 O7 Mo2 -68.13(19) . . . . ?
O14 Mo1 O12 Mo6 -174.02(15) . . . . ?
O14 Mo1 O12 C3 34.9(3) . . . . ?
O14 Mo1 O1 Mo2 91.02(13) . . . . ?
O14 Mo1 O1 Cr1 -167.97(14) . . . . ?
O14 Mo1 O1 C1 -36.1(3) . . . . ?
O14 Mo1 O6 Mo6 -56.9(3) . . . . ?
O14 Mo1 O6 Cr1 49.0(3) . . . . ?
O16 Mo2 O7 Mo1 65.42(19) . . . . ?
O16 Mo2 O8 Mo3 -178.21(17) . . . . ?
O16 Mo2 O1 Mo1 -87.82(12) . . . . ?
O16 Mo2 O1 Cr1 169.37(14) . . . . ?
O16 Mo2 O1 C1 36.0(3) . . . . ?
O16 Mo2 O4 Mo3 83.9(3) . . . . ?
O16 Mo2 O4 Cr1 -18.8(4) . . . . ?
O15 Mo2 O7 Mo1 173.01(17) . . . . ?
O15 Mo2 O8 Mo3 73.32(19) . . . . ?
O15 Mo2 O1 Mo1 58.2(4) . . . . ?
O15 Mo2 O1 Cr1 -44.6(5) . . . . ?
O15 Mo2 O1 C1 -178.0(4) . . . . ?
O15 Mo2 O4 Mo3 -86.39(13) . . . . ?
O15 Mo2 O4 Cr1 170.89(13) . . . . ?
O17 Mo3 O8 Mo2 -71.40(19) . . . . ?
O17 Mo3 O9 Mo4 -172.91(16) . . . . ?
O17 Mo3 O2 Mo4 -72.2(4) . . . . ?
O17 Mo3 O2 Cr1 31.5(5) . . . . ?
O17 Mo3 O4 Mo2 85.29(13) . . . . ?
O17 Mo3 O4 Cr1 -169.87(13) . . . . ?
O18 Mo3 O8 Mo2 -178.25(18) . . . . ?
O18 Mo3 O9 Mo4 -65.36(18) . . . . ?
O18 Mo3 O2 Mo4 87.00(12) . . . . ?
O18 Mo3 O2 Cr1 -169.29(14) . . . . ?
O18 Mo3 O4 Mo2 -71.8(4) . . . . ?
O18 Mo3 O4 Cr1 33.1(4) . . . . ?
O20 Mo4 O9 Mo3 67.86(18) . . . . ?
O20 Mo4 O10 Mo5 174.84(16) . . . . ?
O20 Mo4 O2 Mo3 -86.00(13) . . . . ?
O20 Mo4 O2 Cr1 169.78(14) . . . . ?
O20 Mo4 O5 Mo5 68.3(4) . . . . ?
O20 Mo4 O5 Cr1 -36.4(4) . . . . ?
O19 Mo4 O9 Mo3 175.82(16) . . . . ?
O19 Mo4 O10 Mo5 67.44(19) . . . . ?
O19 Mo4 O2 Mo3 76.5(4) . . . . ?
O19 Mo4 O2 Cr1 -27.8(4) . . . . ?
O19 Mo4 O5 Mo5 -85.93(13) . . . . ?
O19 Mo4 O5 Cr1 169.34(14) . . . . ?
O21 Mo5 O10 Mo4 -73.88(19) . . . . ?
O21 Mo5 O11 Mo6 -171.17(17) . . . . ?
O21 Mo5 O3 Mo6 -61.4(5) . . . . ?
O21 Mo5 O3 Cr1 41.7(5) . . . . ?
O21 Mo5 O3 C2 174.1(4) . . . . ?
O21 Mo5 O5 Mo4 84.37(13) . . . . ?
O21 Mo5 O5 Cr1 -172.89(13) . . . . ?
O22 Mo5 O10 Mo4 178.24(16) . . . . ?
O22 Mo5 O11 Mo6 -64.05(18) . . . . ?
O22 Mo5 O3 Mo6 86.87(12) . . . . ?
O22 Mo5 O3 Cr1 -169.98(14) . . . . ?
O22 Mo5 O3 C2 -37.6(3) . . . . ?
O22 Mo5 O5 Mo4 -87.2(3) . . . . ?
O22 Mo5 O5 Cr1 15.5(4) . . . . ?
O24 Mo6 O11 Mo5 67.11(19) . . . . ?
O24 Mo6 O12 Mo1 174.19(15) . . . . ?
O24 Mo6 O12 C3 -34.9(3) . . . . ?
O24 Mo6 O3 Mo5 -89.73(13) . . . . ?
O24 Mo6 O3 Cr1 168.48(14) . . . . ?
O24 Mo6 O3 C2 36.8(3) . . . . ?
O24 Mo6 O6 Mo1 57.0(3) . . . . ?
O24 Mo6 O6 Cr1 -49.1(3) . . . . ?
O23 Mo6 O11 Mo5 178.40(16) . . . . ?
O23 Mo6 O12 Mo1 67.25(16) . . . . ?
O23 Mo6 O12 C3 -141.8(3) . . . . ?
O23 Mo6 O3 Mo5 101.1(4) . . . . ?
O23 Mo6 O3 Cr1 -0.6(4) . . . . ?
O23 Mo6 O3 C2 -132.4(4) . . . . ?
O23 Mo6 O6 Mo1 -80.87(14) . . . . ?
O23 Mo6 O6 Cr1 173.05(14) . . . . ?
O7 Mo1 O12 Mo6 66.0(3) . . . . ?
O7 Mo1 O12 C3 -85.1(3) . . . . ?
O7 Mo1 O1 Mo2 -13.66(10) . . . . ?
O7 Mo1 O1 Cr1 87.35(14) . . . . ?
O7 Mo1 O1 C1 -140.8(3) . . . . ?
O7 Mo1 O6 Mo6 -176.01(12) . . . . ?
O7 Mo1 O6 Cr1 -70.08(14) . . . . ?
O7 Mo2 O8 Mo3 -54.8(3) . . . . ?
O7 Mo2 O1 Mo1 13.03(10) . . . . ?
O7 Mo2 O1 Cr1 -89.78(13) . . . . ?
O7 Mo2 O1 C1 136.9(3) . . . . ?
O7 Mo2 O4 Mo3 177.11(11) . . . . ?
O7 Mo2 O4 Cr1 74.40(13) . . . . ?
O8 Mo2 O7 Mo1 -57.7(3) . . . . ?
O8 Mo2 O1 Mo1 173.64(11) . . . . ?
O8 Mo2 O1 Cr1 70.83(13) . . . . ?
O8 Mo2 O1 C1 -62.5(3) . . . . ?
O8 Mo2 O4 Mo3 14.68(11) . . . . ?
O8 Mo2 O4 Cr1 -88.03(14) . . . . ?
O8 Mo3 O9 Mo4 59.9(3) . . . . ?
O8 Mo3 O2 Mo4 -176.15(11) . . . . ?
O8 Mo3 O2 Cr1 -72.45(13) . . . . ?
O8 Mo3 O4 Mo2 -14.46(11) . . . . ?
O8 Mo3 O4 Cr1 90.37(14) . . . . ?
O9 Mo3 O8 Mo2 55.2(3) . . . . ?
O9 Mo3 O2 Mo4 -15.44(10) . . . . ?
O9 Mo3 O2 Cr1 88.26(14) . . . . ?
O9 Mo3 O4 Mo2 -176.63(12) . . . . ?
O9 Mo3 O4 Cr1 -71.79(13) . . . . ?
O9 Mo4 O10 Mo5 -59.0(3) . . . . ?
O9 Mo4 O2 Mo3 15.55(10) . . . . ?
O9 Mo4 O2 Cr1 -88.68(14) . . . . ?
O9 Mo4 O5 Mo5 176.10(11) . . . . ?
O9 Mo4 O5 Cr1 71.37(13) . . . . ?
O10 Mo4 O9 Mo3 -57.1(3) . . . . ?
O10 Mo4 O2 Mo3 177.69(12) . . . . ?
O10 Mo4 O2 Cr1 73.46(13) . . . . ?
O10 Mo4 O5 Mo5 15.04(10) . . . . ?
O10 Mo4 O5 Cr1 -89.69(13) . . . . ?
O10 Mo5 O11 Mo6 61.6(3) . . . . ?
O10 Mo5 O3 Mo6 -173.48(12) . . . . ?
O10 Mo5 O3 Cr1 -70.33(13) . . . . ?
O10 Mo5 O3 C2 62.0(3) . . . . ?
O10 Mo5 O5 Mo4 -15.29(10) . . . . ?
O10 Mo5 O5 Cr1 87.45(14) . . . . ?
O11 Mo5 O10 Mo4 52.5(3) . . . . ?
O11 Mo5 O3 Mo6 -14.18(10) . . . . ?
O11 Mo5 O3 Cr1 88.97(14) . . . . ?
O11 Mo5 O3 C2 -138.7(3) . . . . ?
O11 Mo5 O5 Mo4 -178.93(11) . . . . ?
O11 Mo5 O5 Cr1 -76.19(13) . . . . ?
O11 Mo6 O12 Mo1 -65.9(3) . . . . ?
O11 Mo6 O12 C3 85.0(3) . . . . ?
O11 Mo6 O3 Mo5 14.80(11) . . . . ?
O11 Mo6 O3 Cr1 -86.99(14) . . . . ?
O11 Mo6 O3 C2 141.3(3) . . . . ?
O11 Mo6 O6 Mo1 176.04(12) . . . . ?
O11 Mo6 O6 Cr1 69.97(13) . . . . ?
O12 Mo1 O7 Mo2 48.4(3) . . . . ?
O12 Mo1 O1 Mo2 -178.49(11) . . . . ?
O12 Mo1 O1 Cr1 -77.47(13) . . . . ?
O12 Mo1 O1 C1 54.4(3) . . . . ?
O12 Mo1 O6 Mo6 -17.81(10) . . . . ?
O12 Mo1 O6 Cr1 88.12(14) . . . . ?
O12 Mo6 O11 Mo5 -49.3(3) . . . . ?
O12 Mo6 O3 Mo5 179.76(11) . . . . ?
O12 Mo6 O3 Cr1 77.97(13) . . . . ?
O12 Mo6 O3 C2 -53.7(3) . . . . ?
O12 Mo6 O6 Mo1 17.93(10) . . . . ?
O12 Mo6 O6 Cr1 -88.14(13) . . . . ?
O12 C3 C4 C5 179.6(3) . . . . ?
O12 C3 C4 C2 62.7(4) . . . . ?
O12 C3 C4 C1 -62.4(4) . . . . ?
O3 Mo5 O10 Mo4 91.38(16) . . . . ?
O3 Mo5 O11 Mo6 20.33(14) . . . . ?
O3 Mo5 O5 Mo4 -105.47(11) . . . . ?
O3 Mo5 O5 Cr1 -2.73(11) . . . . ?
O3 Mo6 O11 Mo5 -20.60(14) . . . . ?
O3 Mo6 O12 Mo1 -94.38(14) . . . . ?
O3 Mo6 O12 C3 56.6(2) . . . . ?
O3 Mo6 O6 Mo1 100.98(12) . . . . ?
O3 Mo6 O6 Cr1 -5.10(11) . . . . ?
O3 Cr1 O1 Mo1 88.24(13) . . . . ?
O3 Cr1 O1 Mo2 -178.95(11) . . . . ?
O3 Cr1 O1 C1 -43.4(3) . . . . ?
O3 Cr1 O2 Mo3 179.28(11) . . . . ?
O3 Cr1 O2 Mo4 -85.75(13) . . . . ?
O3 Cr1 O6 Mo1 -98.55(13) . . . . ?
O3 Cr1 O6 Mo6 5.67(13) . . . . ?
O3 Cr1 O4 Mo2 -40(4) . . . . ?
O3 Cr1 O4 Mo3 -136(3) . . . . ?
O3 Cr1 O5 Mo4 98.33(12) . . . . ?
O3 Cr1 O5 Mo5 3.11(13) . . . . ?
O3 C2 C4 C5 -178.0(3) . . . . ?
O3 C2 C4 C3 -59.4(4) . . . . ?
O3 C2 C4 C1 64.7(4) . . . . ?
O1 Mo1 O7 Mo2 19.31(14) . . . . ?
O1 Mo1 O12 Mo6 94.67(14) . . . . ?
O1 Mo1 O12 C3 -56.4(2) . . . . ?
O1 Mo1 O6 Mo6 -101.28(12) . . . . ?
O1 Mo1 O6 Cr1 4.65(12) . . . . ?
O1 Mo2 O7 Mo1 -19.01(14) . . . . ?
O1 Mo2 O8 Mo3 -91.04(17) . . . . ?
O1 Mo2 O4 Mo3 105.02(11) . . . . ?
O1 Mo2 O4 Cr1 2.31(11) . . . . ?
O1 Cr1 O3 Mo5 178.74(11) . . . . ?
O1 Cr1 O3 Mo6 -88.78(12) . . . . ?
O1 Cr1 O3 C2 43.9(3) . . . . ?
O1 Cr1 O2 Mo3 85.86(13) . . . . ?
O1 Cr1 O2 Mo4 -179.17(12) . . . . ?
O1 Cr1 O6 Mo1 -5.17(13) . . . . ?
O1 Cr1 O6 Mo6 99.05(13) . . . . ?
O1 Cr1 O4 Mo2 -2.65(13) . . . . ?
O1 Cr1 O4 Mo3 -98.07(12) . . . . ?
O1 Cr1 O5 Mo4 135(3) . . . . ?
O1 Cr1 O5 Mo5 40(3) . . . . ?
O1 C1 C4 C5 179.7(3) . . . . ?
O1 C1 C4 C3 60.6(4) . . . . ?
O1 C1 C4 C2 -63.6(4) . . . . ?
O2 Mo3 O8 Mo2 91.32(17) . . . . ?
O2 Mo3 O9 Mo4 21.83(14) . . . . ?
O2 Mo3 O4 Mo2 -103.99(11) . . . . ?
O2 Mo3 O4 Cr1 0.84(11) . . . . ?
O2 Mo4 O9 Mo3 -21.77(13) . . . . ?
O2 Mo4 O10 Mo5 -92.55(16) . . . . ?
O2 Mo4 O5 Mo5 103.60(11) . . . . ?
O2 Mo4 O5 Cr1 -1.13(11) . . . . ?
O2 Cr1 O3 Mo5 81.68(12) . . . . ?
O2 Cr1 O3 Mo6 174.16(11) . . . . ?
O2 Cr1 O3 C2 -53.1(3) . . . . ?
O2 Cr1 O1 Mo1 -174.79(11) . . . . ?
O2 Cr1 O1 Mo2 -81.98(13) . . . . ?
O2 Cr1 O1 C1 53.6(3) . . . . ?
O2 Cr1 O6 Mo1 142(96) . . . . ?
O2 Cr1 O6 Mo6 -114(36) . . . . ?
O2 Cr1 O4 Mo2 94.48(13) . . . . ?
O2 Cr1 O4 Mo3 -0.94(12) . . . . ?
O2 Cr1 O5 Mo4 1.27(13) . . . . ?
O2 Cr1 O5 Mo5 -93.96(13) . . . . ?
O6 Mo1 O7 Mo2 90.03(17) . . . . ?
O6 Mo1 O12 Mo6 21.05(12) . . . . ?
O6 Mo1 O12 C3 -130.0(3) . . . . ?
O6 Mo1 O1 Mo2 -105.73(11) . . . . ?
O6 Mo1 O1 Cr1 -4.71(12) . . . . ?
O6 Mo1 O1 C1 127.1(3) . . . . ?
O6 Mo6 O11 Mo5 -90.98(16) . . . . ?
O6 Mo6 O12 Mo1 -20.90(12) . . . . ?
O6 Mo6 O12 C3 130.0(3) . . . . ?
O6 Mo6 O3 Mo5 106.96(11) . . . . ?
O6 Mo6 O3 Cr1 5.18(12) . . . . ?
O6 Mo6 O3 C2 -126.5(3) . . . . ?
O6 Cr1 O3 Mo5 -98.09(12) . . . . ?
O6 Cr1 O3 Mo6 -5.61(12) . . . . ?
O6 Cr1 O3 C2 127.1(2) . . . . ?
O6 Cr1 O1 Mo1 5.07(13) . . . . ?
O6 Cr1 O1 Mo2 97.88(12) . . . . ?
O6 Cr1 O1 C1 -126.6(2) . . . . ?
O6 Cr1 O2 Mo3 -61(36) . . . . ?
O6 Cr1 O2 Mo4 34(36) . . . . ?
O6 Cr1 O4 Mo2 -85.75(13) . . . . ?
O6 Cr1 O4 Mo3 178.83(11) . . . . ?
O6 Cr1 O5 Mo4 -178.58(11) . . . . ?
O6 Cr1 O5 Mo5 86.19(13) . . . . ?
O4 Mo2 O7 Mo1 -90.56(17) . . . . ?
O4 Mo2 O8 Mo3 -20.54(15) . . . . ?
O4 Mo2 O1 Mo1 100.52(11) . . . . ?
O4 Mo2 O1 Cr1 -2.30(11) . . . . ?
O4 Mo2 O1 C1 -135.6(3) . . . . ?
O4 Mo3 O8 Mo2 20.34(15) . . . . ?
O4 Mo3 O9 Mo4 92.80(16) . . . . ?
O4 Mo3 O2 Mo4 -104.57(11) . . . . ?
O4 Mo3 O2 Cr1 -0.86(11) . . . . ?
O4 Cr1 O3 Mo5 -144(3) . . . . ?
O4 Cr1 O3 Mo6 -51(4) . . . . ?
O4 Cr1 O3 C2 82(4) . . . . ?
O4 Cr1 O1 Mo1 -90.31(13) . . . . ?
O4 Cr1 O1 Mo2 2.50(12) . . . . ?
O4 Cr1 O1 C1 138.1(2) . . . . ?
O4 Cr1 O2 Mo3 0.96(12) . . . . ?
O4 Cr1 O2 Mo4 95.93(13) . . . . ?
O4 Cr1 O6 Mo1 79.76(13) . . . . ?
O4 Cr1 O6 Mo6 -176.02(11) . . . . ?
O4 Cr1 O5 Mo4 -83.18(13) . . . . ?
O4 Cr1 O5 Mo5 -178.40(11) . . . . ?
O5 Mo4 O9 Mo3 -92.74(16) . . . . ?
O5 Mo4 O10 Mo5 -21.14(14) . . . . ?
O5 Mo4 O2 Mo3 105.38(11) . . . . ?
O5 Mo4 O2 Cr1 1.15(12) . . . . ?
O5 Mo5 O10 Mo4 21.19(14) . . . . ?
O5 Mo5 O11 Mo6 91.71(17) . . . . ?
O5 Mo5 O3 Mo6 -100.43(11) . . . . ?
O5 Mo5 O3 Cr1 2.72(11) . . . . ?
O5 Mo5 O3 C2 135.1(3) . . . . ?
O5 Cr1 O3 Mo5 -2.98(12) . . . . ?
O5 Cr1 O3 Mo6 89.50(12) . . . . ?
O5 Cr1 O3 C2 -137.8(2) . . . . ?
O5 Cr1 O1 Mo1 52(3) . . . . ?
O5 Cr1 O1 Mo2 145(3) . . . . ?
O5 Cr1 O1 C1 -80(3) . . . . ?
O5 Cr1 O2 Mo3 -96.25(13) . . . . ?
O5 Cr1 O2 Mo4 -1.28(13) . . . . ?
O5 Cr1 O6 Mo1 176.94(12) . . . . ?
O5 Cr1 O6 Mo6 -78.85(13) . . . . ?
O5 Cr1 O4 Mo2 179.13(11) . . . . ?
O5 Cr1 O4 Mo3 83.71(12) . . . . ?
C6 C5 C4 C3 59.5(6) . . . . ?
C6 C5 C4 C2 179.0(5) . . . . ?
C6 C5 C4 C1 -60.5(6) . . . . ?
C66 N7 C64 O25 -175.3(4) . . . . ?
C65 N7 C64 O25 -4.6(7) . . . . ?
C68 N8 C67 O26 4.1(7) . . . . ?
C69 N8 C67 O26 -178.8(4) . . . . ?
C62 N6 C61 O27 -1.9(7) . . . . ?
C63 N6 C61 O27 179.3(5) . . . . ?
C56 N4 C55 O28 -178.6(5) . . . . ?
C57 N4 C55 O28 -0.9(8) . . . . ?
C58 N9 C60 O29 176.7(5) . . . . ?
C59 N9 C60 O29 -1.3(8) . . . . ?
N1 C7 C8 C9 -177.6(3) . . . . ?
N1 C11 C12 C13 -169.6(4) . . . . ?
N1 C15 C16 C17 177.1(3) . . . . ?
N1 C19 C20 C21 -175.9(4) . . . . ?
C7 N1 C11 C12 174.9(3) . . . . ?
C7 N1 C15 C16 -59.5(4) . . . . ?
C7 N1 C19 C20 -65.6(5) . . . . ?
C7 C8 C9 C10 177.6(3) . . . . ?
C11 N1 C7 C8 69.7(4) . . . . ?
C11 N1 C15 C16 -179.1(3) . . . . ?
C11 N1 C19 C20 53.1(5) . . . . ?
C11 C12 C13 C14 -175.9(4) . . . . ?
C15 N1 C7 C8 -50.0(4) . . . . ?
C15 N1 C11 C12 -63.1(4) . . . . ?
C15 N1 C19 C20 172.0(4) . . . . ?
C15 C16 C17 C18 171.0(3) . . . . ?
C19 N1 C7 C8 -170.3(3) . . . . ?
C19 N1 C11 C12 55.9(4) . . . . ?
C19 N1 C15 C16 60.8(4) . . . . ?
C19 C20 C21 C22 77.1(6) . . . . ?
N3 C39 C40 C41 171.7(3) . . . . ?
N3 C43 C44 C45 177.7(4) . . . . ?
N3 C47 C48 C49 -175.2(3) . . . . ?
N3 C51 C52 C53 178.3(4) . . . . ?
C39 N3 C43 C44 64.3(4) . . . . ?
C39 N3 C47 C48 -54.4(4) . . . . ?
C39 N3 C51 C52 178.4(4) . . . . ?
C39 C40 C41 C42 174.2(4) . . . . ?
C43 N3 C39 C40 62.9(5) . . . . ?
C43 N3 C47 C48 -175.6(3) . . . . ?
C43 N3 C51 C52 -60.8(5) . . . . ?
C43 C44 C45 C46 -178.4(4) . . . . ?
C47 N3 C39 C40 -55.9(4) . . . . ?
C47 N3 C43 C44 -174.3(4) . . . . ?
C47 N3 C51 C52 57.5(5) . . . . ?
C47 C48 C49 C50 69.7(5) . . . . ?
C51 N3 C39 C40 -176.2(4) . . . . ?
C51 N3 C43 C44 -53.9(5) . . . . ?
C51 N3 C47 C48 63.5(4) . . . . ?
C51 C52 C53 C54 169.4(4) . . . . ?
N2 C35 C36 C37 179.6(3) . . . . ?
N2 C23 C24 C25 -163.2(4) . . . . ?
N2 C31 C32 C33 175.1(3) . . . . ?
N2 C27 C28 C29 173.2(3) . . . . ?
C35 N2 C23 C24 173.6(3) . . . . ?
C35 N2 C31 C32 -61.8(4) . . . . ?
C35 N2 C27 C28 -74.0(4) . . . . ?
C35 C36 C37 C38 74.4(5) . . . . ?
C23 N2 C35 C36 65.1(4) . . . . ?
C23 N2 C31 C32 179.2(3) . . . . ?
C23 N2 C27 C28 45.7(4) . . . . ?
C23 C24 C25 C26 -176.4(5) . . . . ?
C31 N2 C35 C36 -52.8(4) . . . . ?
C31 N2 C23 C24 -65.2(4) . . . . ?
C31 N2 C27 C28 163.1(3) . . . . ?
C31 C32 C33 C34 172.0(4) . . . . ?
C27 N2 C35 C36 -173.9(3) . . . . ?
C27 N2 C23 C24 53.4(4) . . . . ?
C27 N2 C31 C32 59.5(4) . . . . ?
C27 C28 C29 C30 64.8(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_compound4
_audit_block_doi                 10.5517/cc146zjv
_database_code_depnum_ccdc_archive 'CCDC 1049397'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-04-22 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_compound5
_audit_block_doi                 10.5517/cc146zkw
_database_code_depnum_ccdc_archive 'CCDC 1049398'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-04-22 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 Mn Mo6 N O24, Br, 3(C16 H36 N), 5(C3 H7 N O)'
_chemical_formula_sum            'C67 H155 Br Mn Mo6 N9 O29'
_chemical_formula_weight         2261.47
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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           1
_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'

_cell_length_a                   13.2671(5)
_cell_length_b                   14.7560(6)
_cell_length_c                   14.8870(4)
_cell_angle_alpha                119.330(4)
_cell_angle_beta                 103.729(3)
_cell_angle_gamma                96.883(3)
_cell_volume                     2370.38(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7915
_cell_measurement_temperature    109(6)
_cell_measurement_theta_max      29.2286
_cell_measurement_theta_min      3.0447
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_correction_T_min  0.438
_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            orange
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_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  0.0234
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19084
_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_temperature      109(6)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -18.00    8.00   1.0000    2.9700
omega____ theta____ kappa____ phi______ frames
    -      -15.9950  -77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   -9.00   88.00   1.0000    2.9700
omega____ theta____ kappa____ phi______ frames
    -       21.1513   77.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega   -1.00   88.00   1.0000    2.9700
omega____ theta____ kappa____ phi______ frames
    -       21.1513   77.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   46.00   1.0000    2.9700
omega____ theta____ kappa____ phi______ frames
    -       21.1513  -77.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
  5 omega    5.00   92.00   1.0000    2.9700
omega____ theta____ kappa____ phi______ frames
    -       21.1513   37.0000  120.0000 87
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0356217000
_diffrn_orient_matrix_UB_12      0.0451228000
_diffrn_orient_matrix_UB_13      0.0077836000
_diffrn_orient_matrix_UB_21      -0.0257129000
_diffrn_orient_matrix_UB_22      -0.0174217000
_diffrn_orient_matrix_UB_23      -0.0555477000
_diffrn_orient_matrix_UB_31      -0.0367977000
_diffrn_orient_matrix_UB_32      0.0309290000
_diffrn_orient_matrix_UB_33      0.0153717000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_number_gt                12680
_reflns_number_total             13556
_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         0.710
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(7)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         13556
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.025
_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)+(0.0135P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0601
_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. Shared sites
{H34C, H34A}
2. Others
 Fixed Uiso: H2A(0.015) H2B(0.015) H3A(0.021) H3B(0.021) H1A(0.015) H1B(0.015)
 H29A(0.018) H29B(0.018) H33A(0.022) H33B(0.022) H22A(0.019) H22B(0.019)
 H23A(0.022) H23B(0.022) H62A(0.07) H62B(0.07) H62C(0.07) H39A(0.018)
 H39B(0.018) H9A(0.017) H9B(0.017) H10A(0.021) H10B(0.021) H47A(0.02)
 H47B(0.02) H13A(0.017) H13B(0.017) H14A(0.019) H14B(0.019) H17A(0.023)
 H17B(0.023) H40(0.022) H18A(0.019) H18B(0.019) H21A(0.017) H21B(0.017)
 H15A(0.024) H15B(0.024) H5A(0.017) H5B(0.017) H51A(0.021) H51B(0.021)
 H24A(0.04) H24B(0.04) H24C(0.04) H6A(0.022) H6B(0.022) H49A(0.029) H49B(0.029)
 H7A(0.026) H7B(0.026) H48A(0.024) H48B(0.024) H41A(0.023) H41B(0.023)
 H26A(0.023) H26B(0.023) H52A(0.026) H52B(0.026) H43A(0.023) H43B(0.023)
 H25A(0.02) H25B(0.02) H67(0.031) H19A(0.028) H19B(0.028) H44A(0.031)
 H44B(0.031) H50A(0.048) H50B(0.048) H50C(0.048) H63A(0.047) H63B(0.047)
 H63C(0.047) H27A(0.029) H27B(0.029) H1C(0.064) H1D(0.064) H16A(0.043)
 H16B(0.043) H16C(0.043) H53A(0.033) H53B(0.033) H68A(0.044) H68B(0.044)
 H68C(0.044) H61(0.033) H64(0.041) H45A(0.037) H45B(0.037) H20A(0.042)
 H20B(0.042) H20C(0.042) H31A(0.032) H31B(0.032) H30A(0.031) H30B(0.031)
 H8A(0.045) H8B(0.045) H8C(0.045) H28A(0.05) H28B(0.05) H28C(0.05) H42A(0.037)
 H42B(0.037) H42C(0.037) H11A(0.036) H11B(0.036) H69A(0.045) H69B(0.045)
 H69C(0.045) H55(0.042) H58(0.041) H66A(0.052) H66B(0.052) H66C(0.052)
 H32A(0.054) H32B(0.054) H32C(0.054) H57A(0.056) H57B(0.056) H57C(0.056)
 H36A(0.032) H36B(0.032) H34A(0.042) H34B(0.042) H34C(0.042) H34D(0.042)
 H54A(0.058) H54B(0.058) H54C(0.058) H12A(0.058) H12B(0.058) H12C(0.058)
 H60A(0.072) H60B(0.072) H60C(0.072) H65A(0.081) H65B(0.081) H65C(0.081)
 H59A(0.08) H59B(0.08) H59C(0.08) H56A(0.071) H56B(0.071) H56C(0.071)
 H46A(0.062) H46B(0.062) H46C(0.062) H37A(0.04) H37B(0.04) H37C(0.04)
 H35A(0.032) H35B(0.032) H38A(0.04) H38B(0.04) H38C(0.04)
 Fixed X: H5(-0.166) H6(-0.1553) H1(0.172) H4(-0.1534) H2A(0.2262) H2B(0.2329)
 H3A(0.2066) H3B(0.2078) H1A(0.2297) H1B(0.2254) H29A(0.0486) H29B(0.0816)
 H33A(0.1436) H33B(0.2529) H22A(0.2255) H22B(0.3333) H23A(0.3107) H23B(0.4188)
 H62A(-0.4428) H62B(-0.3259) H62C(-0.4254) H39A(-0.0412) H39B(-0.0073)
 H9A(0.1939) H9B(0.1817) H10A(0.3823) H10B(0.3637) H47A(-0.1134) H47B(-0.2216)
 H13A(0.2991) H13B(0.1823) H14A(0.2488) H14B(0.1276) H17A(0.0126) H17B(0.0125)
 H18A(0.0579) H18B(0.0586) H21A(0.2182) H21B(0.3221) H15A(0.2948) H15B(0.1708)
 H5A(0.2279) H5B(0.3318) H51A(-0.2125) H51B(-0.1713) H24A(0.4272) H24B(0.319)
 H24C(0.4232) H6A(0.3031) H6B(0.1913) H49A(-0.0489) H49B(-0.0795) H7A(0.2814)
 H7B(0.317) H48A(-0.1205) H48B(-0.0137) H41A(0.1519) H41B(0.1786) H26A(0.3952)
 H26B(0.3452) H52A(-0.3679) H52B(-0.3272) H43A(-0.2716) H43B(-0.1579)
 H25A(0.233) H25B(0.1834) H67(0.3283) H19A(-0.1325) H19B(-0.1658) H44A(-0.2672)
 H44B(-0.1546) H50A(-0.2379) H50B(-0.2145) H50C(-0.2631) H63A(-0.2917) H63B(-
 0.4154) H63C(-0.3624) H27A(0.3272) H27B(0.3943) H16A(0.2774) H16B(0.152)
 H16C(0.23) H53A(-0.3312) H53B(-0.389) H68A(0.3539) H68B(0.3525) H68C(0.4626)
 H61(-0.3694) H64(-0.4791) H45A(-0.346) H45B(-0.2337) H20A(-0.1181) H20B(-
 0.1511) H20C(-0.2349) H31A(-0.1193) H31B(-0.1402) H30A(0.0079) H30B(-0.0097)
 H8A(0.4793) H8B(0.4677) H8C(0.4433) H28A(0.5433) H28B(0.5072) H28C(0.4762)
 H42A(0.3096) H42B(0.2193) H42C(0.2518) H11A(0.3052) H11B(0.3357) H69A(0.3718)
 H69B(0.4004) H69C(0.4881) H55(-0.4943) H58(-0.4254) H66A(-0.3084) H66B(-
 0.2638) H66C(-0.2972) H32A(-0.2762) H32B(-0.2053) H32C(-0.192) H57A(-0.3243)
 H57B(-0.3504) H57C(-0.2465) H36A(0.1829) H36B(0.0955) H34A(0.0506)
 H34B(0.1614) H34C(0.0516) H34D(0.1645) H54A(-0.5187) H54B(-0.4771) H54C(-
 0.5346) H12A(0.475) H12B(0.5186) H12C(0.4877) H60A(-0.2731) H60B(-0.3771)
 H60C(-0.384) H65A(-0.4057) H65B(-0.522) H65C(-0.4268) H59A(-0.3613) H59B(-
 0.2619) H59C(-0.3721) H56A(-0.3865) H56B(-0.3399) H56C(-0.2689) H46A(-0.3507)
 H46B(-0.3417) H46C(-0.2392) H37A(-0.0396) H37B(0.0229) H37C(0.0489)
 H35A(0.1129) H35B(0.18) H38A(0.0149) H38B(0.021) H38C(-0.0478)
 Fixed Y: H5(0.0588) H6(-0.1548) H1(-0.0513) H4(-0.0453) H2A(0.2532)
 H2B(0.1334) H3A(0.2816) H3B(0.343) H1A(0.0336) H1B(0.0913) H29A(-0.0264)
 H29B(0.0942) H33A(-0.1114) H33B(-0.1066) H22A(0.1723) H22B(0.1952)
 H23A(0.1061) H23B(0.1353) H62A(0.0861) H62B(0.1646) H62C(0.2009) H39A(-0.38)
 H39B(-0.4108) H9A(-0.4239) H9B(-0.5445) H10A(-0.3861) H10B(-0.5122) H47A(-
 0.6584) H47B(-0.6576) H13A(-0.5247) H13B(-0.6019) H14A(-0.4525) H14B(-0.5195)
 H17A(-0.5893) H17B(-0.6171) H18A(-0.4031) H18B(-0.4311) H21A(-0.0134)
 H21B(0.0113) H15A(-0.622) H15B(-0.6819) H5A(-0.3167) H5B(-0.3362) H51A(-
 0.3857) H51B(-0.4201) H24A(0.2717) H24B(0.2886) H24C(0.3201) H6A(-0.2549) H6B(-
 0.245) H49A(-0.6892) H49B(-0.7514) H7A(-0.1241) H7B(-0.0768) H48A(-0.5478)
 H48B(-0.5561) H41A(-0.3414) H41B(-0.3966) H26A(0.1088) H26B(0.025) H52A(-
 0.5376) H52B(-0.5671) H43A(-0.6057) H43B(-0.5894) H25A(0.1626) H25B(0.0735)
 H67(-0.1598) H19A(-0.5305) H19B(-0.6422) H44A(-0.4265) H44B(-0.4128) H50A(-
 0.7025) H50B(-0.8157) H50C(-0.7772) H63A(-0.0009) H63B(-0.0597) H63C(-0.0326)
 H27A(0.1751) H27B(0.2529) H16A(-0.5414) H16B(-0.5937) H16C(-0.6671) H53A(-
 0.3904) H53B(-0.3767) H68A(-0.0653) H68B(-0.1783) H68C(-0.0954) H61(0.1224)
 H64(-0.1811) H45A(-0.5684) H45B(-0.5501) H20A(-0.441) H20B(-0.5527) H20C(-
 0.5189) H31A(0.0504) H31B(-0.0745) H30A(0.0459) H30B(-0.0775) H8A(-0.1233)
 H8B(-0.05) H8C(-0.1755) H28A(0.1878) H28B(0.2329) H28C(0.1077) H42A(-0.3919)
 H42B(-0.4638) H42C(-0.5118) H11A(-0.5213) H11B(-0.3945) H69A(-0.3209) H69B(-
 0.2892) H69C(-0.2503) H55(-0.5051) H58(-0.6584) H66A(-0.1726) H66B(-0.0852)
 H66C(-0.2085) H32A(-0.0475) H32B(-0.1008) H32C(0.0239) H57A(-0.3437) H57B(-
 0.4656) H57C(-0.3814) H36A(-0.3047) H36B(-0.3598) H34A(-0.1891) H34B(-0.1894)
 H34C(-0.1899) H34D(-0.1989) H54A(-0.4359) H54B(-0.5375) H54C(-0.5267) H12A(-
 0.4518) H12B(-0.3871) H12C(-0.5139) H60A(-0.8508) H60B(-0.8521) H60C(-0.9331)
 H65A(-0.0516) H65B(-0.1311) H65C(-0.1735) H59A(-0.7387) H59B(-0.7757) H59C(-
 0.8621) H56A(-0.2645) H56B(-0.2127) H56C(-0.2624) H46A(-0.3938) H46B(-0.4639)
 H46C(-0.3769) H37A(-0.3296) H37B(-0.403) H37C(-0.28) H35A(-0.2666) H35B(-
 0.3144) H38A(-0.4075) H38B(-0.4468) H38C(-0.3671)
 Fixed Z: H5(-0.4596) H6(-0.5546) H1(-0.5381) H4(-0.6698) H2A(-0.3951) H2B(-
 0.4528) H3A(-0.148) H3B(-0.2089) H1A(-0.3567) H1B(-0.2375) H29A(-0.905) H29B(-
 0.8716) H33A(-1.0941) H33B(-1.021) H22A(-0.7196) H22B(-0.741) H23A(-0.6135)
 H23B(-0.6314) H62A(-0.4596) H62B(-0.3881) H62C(-0.357) H39A(-0.9688) H39B(-
 0.8817) H9A(-0.3256) H9B(-0.4126) H10A(-0.3109) H10B(-0.379) H47A(-1.052)
 H47B(-1.0271) H13A(-0.5403) H13B(-0.5908) H14A(-0.6467) H14B(-0.6913) H17A(-
 0.5085) H17B(-0.6247) H18A(-0.444) H18B(-0.5597) H21A(-0.8073) H21B(-0.8331)
 H15A(-0.7283) H15B(-0.783) H5A(-0.487) H5B(-0.4319) H51A(-0.9419) H51B(-
 0.8589) H24A(-0.4599) H24B(-0.511) H24C(-0.5334) H6A(-0.2659) H6B(-0.3196)
 H49A(-0.8285) H49B(-0.9563) H7A(-0.3559) H7B(-0.2297) H48A(-0.8368) H48B(-
 0.8647) H41A(-0.9371) H41B(-0.8707) H26A(-0.8986) H26B(-1.0258) H52A(-1.0394)
 H52B(-0.9515) H43A(-1.1535) H43B(-1.1653) H25A(-0.9043) H25B(-1.0295) H67(-
 0.5152) H19A(-0.631) H19B(-0.6426) H44A(-1.1063) H44B(-1.1219) H50A(-0.8537)
 H50B(-0.9026) H50C(-0.9803) H63A(-0.3708) H63B(-0.4338) H63C(-0.3144) H27A(-
 1.0466) H27B(-0.9213) H16A(-0.8306) H16B(-0.8812) H16C(-0.9116) H53A(-0.8142)
 H53B(-0.91) H68A(-0.6764) H68B(-0.7717) H68C(-0.682) H61(-0.1754) H64(-0.8595)
 H45A(-1.2936) H45B(-1.3084) H20A(-0.4465) H20B(-0.4579) H20C(-0.5208) H31A(-
 0.9633) H31B(-1.0154) H30A(-1.0506) H30B(-1.0939) H8A(-0.2316) H8B(-0.2799)
 H8C(-0.3588) H28A(-0.9505) H28B(-1.0252) H28C(-1.0755) H42A(-0.9536) H42B(-
 1.0695) H42C(-0.9969) H11A(-0.2427) H11B(-0.173) H69A(-0.7323) H69B(-0.6103)
 H69C(-0.6478) H55(-0.6326) H58(-0.595) H66A(-0.8595) H66B(-0.8819) H66C(-
 0.9738) H32A(-1.1205) H32B(-1.1916) H32C(-1.135) H57A(-0.6383) H57B(-0.6745)
 H57C(-0.5747) H36A(-1.1289) H36B(-1.1025) H34A(-1.0204) H34B(-0.9539) H34C(-
 1.0162) H34D(-0.9609) H54A(-0.8545) H54B(-0.8772) H54C(-0.975) H12A(-0.106)
 H12B(-0.1531) H12C(-0.2215) H60A(-0.7386) H60B(-0.8162) H60C(-0.7771) H65A(-
 1.0064) H65B(-1.0609) H65C(-1.097) H59A(-0.5099) H59B(-0.5403) H59C(-0.5859)
 H56A(-0.3965) H56B(-0.4536) H56C(-0.3994) H46A(-1.255) H46B(-1.3714) H46C(-
 1.2716) H37A(-1.211) H37B(-1.2806) H37C(-1.2404) H35A(-1.1829) H35B(-1.1238)
 H38A(-1.1314) H38B(-1.2483) H38C(-1.2016)
;
_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
Mo3 Mo -0.01989(3) 0.25638(3) -0.38791(3) 0.01205(10) Uani 1 d . . .
Mo2 Mo 0.00691(3) 0.13128(3) -0.63417(3) 0.01112(9) Uani 1 d . . .
Mo4 Mo -0.02262(3) 0.12051(3) -0.25060(3) 0.01282(10) Uani 1 d . . .
Mn1 Mn 0.00397(7) 0.00479(9) -0.49751(8) 0.01168(13) Uani 1 d . . .
Mo6 Mo 0.01360(3) -0.25281(3) -0.61979(3) 0.01197(10) Uani 1 d . . .
Mo5 Mo 0.00400(3) -0.12814(3) -0.36661(3) 0.01173(10) Uani 1 d . . .
Mo1 Mo 0.01767(3) -0.12479(3) -0.75102(3) 0.01023(9) Uani 1 d . . .
Br Br -0.30427(4) -0.09595(5) -0.62309(4) 0.02533(12) Uani 1 d . . .
O5 O -0.0878(3) 0.0903(3) -0.4221(3) 0.0110(8) Uani 1 d . . .
H5 H -0.1660 0.0588 -0.4596 0.10(3) Uiso 1 calc . . R
O20 O 0.0753(3) 0.1592(3) -0.1309(3) 0.0209(9) Uani 1 d . . .
O9 O 0.0637(3) 0.2427(3) -0.2588(3) 0.0117(8) Uani 1 d . . .
O18 O 0.0801(3) 0.3692(3) -0.3412(3) 0.0189(9) Uani 1 d . . .
O10 O -0.0837(3) -0.0267(3) -0.3148(3) 0.0133(8) Uani 1 d . . .
O2 O 0.0844(3) 0.1453(3) -0.4634(3) 0.0105(8) Uani 1 d . . .
O14 O 0.1236(3) -0.1714(3) -0.7839(3) 0.0171(9) Uani 1 d . . .
O24 O -0.0829(3) -0.3619(3) -0.6538(3) 0.0180(8) Uani 1 d . . .
O13 O -0.0721(3) -0.1571(3) -0.8725(3) 0.0167(9) Uani 1 d . . .
O3 O 0.0817(3) 0.0345(3) -0.3523(3) 0.0121(8) Uani 1 d . . .
O6 O -0.0762(3) -0.1336(3) -0.5247(3) 0.0103(8) Uani 1 d . . .
H6 H -0.1553 -0.1548 -0.5546 0.09(3) Uiso 1 calc . . R
O1 O 0.0933(3) -0.0799(3) -0.5728(3) 0.0097(8) Uani 1 d . . .
H1 H 0.1720 -0.0513 -0.5381 0.10(3) Uiso 1 calc . . R
O8 O -0.0790(3) 0.1960(3) -0.5380(3) 0.0134(8) Uani 1 d . . .
O4 O -0.0743(2) -0.0205(3) -0.6423(3) 0.0106(8) Uani 1 d . . .
H4 H -0.1534 -0.0453 -0.6698 0.10(3) Uiso 1 calc . . R
O12 O -0.0556(3) -0.2342(3) -0.7356(3) 0.0136(8) Uani 1 d . . .
O11 O 0.0821(3) -0.1891(3) -0.4631(3) 0.0147(8) Uani 1 d . . .
O7 O 0.0851(3) 0.0283(3) -0.6867(3) 0.0130(8) Uani 1 d . . .
O19 O -0.1224(3) 0.1760(3) -0.2156(3) 0.0194(9) Uani 1 d . . .
O17 O -0.1196(3) 0.3016(3) -0.3417(3) 0.0206(9) Uani 1 d . . .
O23 O 0.1162(3) -0.3029(3) -0.6593(3) 0.0188(9) Uani 1 d . . .
O21 O -0.0824(3) -0.2401(3) -0.3942(3) 0.0204(8) Uani 1 d . . .
O15 O -0.0824(3) 0.1067(3) -0.7519(3) 0.0190(9) Uani 1 d . . .
O16 O 0.1063(3) 0.2456(3) -0.5858(3) 0.0168(8) Uani 1 d . . .
O22 O 0.1015(3) -0.0825(3) -0.2443(3) 0.0175(8) Uani 1 d . . .
C2 C 0.1986(3) 0.1828(4) -0.4071(3) 0.0122(9) Uani 1 d . . .
H2A H 0.2262 0.2532 -0.3951 0.015 Uiso 1 calc . . R
H2B H 0.2329 0.1334 -0.4528 0.015 Uiso 1 calc . . R
C3 C 0.1813(3) 0.2733(4) -0.2190(3) 0.0174(10) Uani 1 d . . .
H3A H 0.2066 0.2816 -0.1480 0.021 Uiso 1 calc . . R
H3B H 0.2078 0.3430 -0.2089 0.021 Uiso 1 calc . . R
C1 C 0.1969(3) 0.0825(4) -0.3085(3) 0.0126(9) Uani 1 d . . .
H1A H 0.2297 0.0336 -0.3567 0.015 Uiso 1 calc . . R
H1B H 0.2254 0.0913 -0.2375 0.015 Uiso 1 calc . . R
C4 C 0.2291(3) 0.1919(4) -0.2955(3) 0.0147(10) Uani 1 d . . .
N3 N 0.1869(3) 0.0112(3) -0.9338(3) 0.0132(8) Uani 1 d . . .
C29 C 0.0746(3) 0.0204(4) -0.9279(4) 0.0150(10) Uani 1 d . . .
H29A H 0.0486 -0.0264 -0.9050 0.018 Uiso 1 calc . . R
H29B H 0.0816 0.0942 -0.8716 0.018 Uiso 1 calc . . R
C33 C 0.1800(4) -0.1019(4) -1.0240(4) 0.0184(10) Uani 1 d A . .
H33A H 0.1436 -0.1114 -1.0941 0.022 Uiso 1 calc . . R
H33B H 0.2529 -0.1066 -1.0210 0.022 Uiso 1 calc . . R
C22 C 0.2895(3) 0.1484(4) -0.7279(3) 0.0155(10) Uani 1 d . . .
H22A H 0.2255 0.1723 -0.7196 0.019 Uiso 1 calc . . R
H22B H 0.3333 0.1952 -0.7410 0.019 Uiso 1 calc . . R
C23 C 0.3534(3) 0.1564(4) -0.6235(3) 0.0181(10) Uani 1 d . . .
H23A H 0.3107 0.1061 -0.6135 0.022 Uiso 1 calc . . R
H23B H 0.4188 0.1353 -0.6314 0.022 Uiso 1 calc . . R
N2 N 0.1939(3) -0.4467(3) -0.4730(3) 0.0115(8) Uani 1 d . . .
N7 N -0.3850(4) 0.0965(4) -0.3192(4) 0.0270(12) Uani 1 d . . .
C62 C -0.3956(6) 0.1407(6) -0.3865(5) 0.0465(19) Uani 1 d . . .
H62A H -0.4428 0.0861 -0.4596 0.070 Uiso 1 calc . . GR
H62B H -0.3259 0.1646 -0.3881 0.070 Uiso 1 calc . . GR
H62C H -0.4254 0.2009 -0.3570 0.070 Uiso 1 calc . . GR
N4 N -0.1496(3) -0.5146(4) -1.0054(3) 0.0167(9) Uani 1 d . . .
C39 C -0.0360(3) -0.4402(4) -0.9597(3) 0.0152(10) Uani 1 d . . .
H39A H -0.0412 -0.3800 -0.9688 0.018 Uiso 1 calc . . R
H39B H -0.0073 -0.4108 -0.8817 0.018 Uiso 1 calc . . R
C9 C 0.2207(3) -0.4702(4) -0.3823(3) 0.0145(10) Uani 1 d . . .
H9A H 0.1939 -0.4239 -0.3256 0.017 Uiso 1 calc . . R
H9B H 0.1817 -0.5445 -0.4126 0.017 Uiso 1 calc . . R
C10 C 0.3396(3) -0.4546(4) -0.3288(4) 0.0178(10) Uani 1 d . . .
H10A H 0.3823 -0.3861 -0.3109 0.021 Uiso 1 calc . . R
H10B H 0.3637 -0.5122 -0.3790 0.021 Uiso 1 calc . . R
C47 C -0.1477(4) -0.6151(4) -1.0015(4) 0.0168(10) Uani 1 d . . .
H47A H -0.1134 -0.6584 -1.0520 0.020 Uiso 1 calc . . R
H47B H -0.2216 -0.6576 -1.0271 0.020 Uiso 1 calc . . R
C13 C 0.2231(3) -0.5303(4) -0.5672(3) 0.0139(9) Uani 1 d . . .
H13A H 0.2991 -0.5247 -0.5403 0.017 Uiso 1 calc . . R
H13B H 0.1823 -0.6019 -0.5908 0.017 Uiso 1 calc . . R
C14 C 0.2020(4) -0.5198(4) -0.6663(3) 0.0161(10) Uani 1 d . . .
H14A H 0.2488 -0.4525 -0.6467 0.019 Uiso 1 calc . . R
H14B H 0.1276 -0.5195 -0.6913 0.019 Uiso 1 calc . . R
C17 C -0.0019(3) -0.5662(4) -0.5600(4) 0.0194(10) Uani 1 d . . .
H17A H 0.0126 -0.5893 -0.5085 0.023 Uiso 1 calc . . R
H17B H 0.0125 -0.6171 -0.6247 0.023 Uiso 1 calc . . R
C40 C 0.0438(4) -0.4917(4) -1.0110(4) 0.0182(11) Uani 1 d . . .
H40 H 0.023(4) -0.511(4) -1.074(4) 0.022 Uiso 1 d . . R
C18 C 0.0736(3) -0.4536(4) -0.5078(4) 0.0155(10) Uani 1 d . . .
H18A H 0.0579 -0.4031 -0.4440 0.019 Uiso 1 calc . . R
H18B H 0.0586 -0.4311 -0.5597 0.019 Uiso 1 calc . . R
C21 C 0.2569(3) 0.0327(4) -0.8245(3) 0.0142(10) Uani 1 d . . .
H21A H 0.2182 -0.0134 -0.8073 0.017 Uiso 1 calc . . R
H21B H 0.3221 0.0113 -0.8331 0.017 Uiso 1 calc . . R
C15 C 0.2242(4) -0.6158(4) -0.7575(4) 0.0201(11) Uani 1 d . . .
H15A H 0.2948 -0.6220 -0.7283 0.024 Uiso 1 calc . . R
H15B H 0.1708 -0.6819 -0.7830 0.024 Uiso 1 calc . . R
C5 C 0.2585(3) -0.3343(4) -0.4335(3) 0.0141(9) Uani 1 d . . .
H5A H 0.2279 -0.3167 -0.4870 0.017 Uiso 1 calc . . R
H5B H 0.3318 -0.3362 -0.4319 0.017 Uiso 1 calc . . R
C51 C -0.2110(3) -0.4475(4) -0.9350(4) 0.0177(10) Uani 1 d . . .
H51A H -0.2125 -0.3857 -0.9419 0.021 Uiso 1 calc . . R
H51B H -0.1713 -0.4201 -0.8589 0.021 Uiso 1 calc . . R
C24 C 0.3835(4) 0.2696(5) -0.5227(4) 0.0268(13) Uani 1 d . . .
H24A H 0.4272 0.2717 -0.4599 0.040 Uiso 1 calc . . GR
H24B H 0.3190 0.2886 -0.5110 0.040 Uiso 1 calc . . GR
H24C H 0.4232 0.3201 -0.5334 0.040 Uiso 1 calc . . GR
C6 C 0.2639(4) -0.2439(4) -0.3219(4) 0.0184(10) Uani 1 d . . .
H6A H 0.3031 -0.2549 -0.2659 0.022 Uiso 1 calc . . R
H6B H 0.1913 -0.2450 -0.3196 0.022 Uiso 1 calc . . R
O29 O 0.3078(3) -0.0403(3) -0.5206(3) 0.0293(9) Uani 1 d . . .
C49 C -0.0993(4) -0.7017(5) -0.8951(4) 0.0241(13) Uani 1 d . . .
H49A H -0.0489 -0.6892 -0.8285 0.029 Uiso 1 calc . . R
H49B H -0.0795 -0.7514 -0.9563 0.029 Uiso 1 calc . . R
C7 C 0.3206(4) -0.1334(4) -0.2985(4) 0.0214(11) Uani 1 d . . .
H7A H 0.2814 -0.1241 -0.3559 0.026 Uiso 1 calc . . R
H7B H 0.3170 -0.0768 -0.2297 0.026 Uiso 1 calc . . R
C48 C -0.0893(4) -0.5936(4) -0.8892(4) 0.0203(11) Uani 1 d . . .
H48A H -0.1205 -0.5478 -0.8368 0.024 Uiso 1 calc . . R
H48B H -0.0137 -0.5561 -0.8647 0.024 Uiso 1 calc . . R
N9 N 0.3787(3) -0.1684(4) -0.6295(4) 0.0196(10) Uani 1 d . . .
C41 C 0.1564(3) -0.4095(4) -0.9439(4) 0.0189(10) Uani 1 d . . .
H41A H 0.1519 -0.3414 -0.9371 0.023 Uiso 1 calc . . R
H41B H 0.1786 -0.3966 -0.8707 0.023 Uiso 1 calc . . R
C26 C 0.3456(3) 0.0945(4) -0.9664(4) 0.0191(11) Uani 1 d . . .
H26A H 0.3952 0.1088 -0.8986 0.023 Uiso 1 calc . . R
H26B H 0.3452 0.0250 -1.0258 0.023 Uiso 1 calc . . R
C52 C -0.3271(3) -0.5079(4) -0.9630(4) 0.0219(11) Uani 1 d . . .
H52A H -0.3679 -0.5376 -1.0394 0.026 Uiso 1 calc . . R
H52B H -0.3272 -0.5671 -0.9515 0.026 Uiso 1 calc . . R
C43 C -0.2029(4) -0.5528(4) -1.1247(3) 0.0193(11) Uani 1 d . . .
H43A H -0.2716 -0.6057 -1.1535 0.023 Uiso 1 calc . . R
H43B H -0.1579 -0.5894 -1.1653 0.023 Uiso 1 calc . . R
C25 C 0.2322(3) 0.0908(4) -0.9599(4) 0.0170(10) Uani 1 d . . .
H25A H 0.2330 0.1626 -0.9043 0.020 Uiso 1 calc . . R
H25B H 0.1834 0.0735 -1.0295 0.020 Uiso 1 calc . . R
C67 C 0.3368(4) -0.1243(5) -0.5512(4) 0.0255(12) Uani 1 d . . .
H67 H 0.3283 -0.1598 -0.5152 0.031 Uiso 1 calc . . R
C19 C -0.1219(3) -0.5678(4) -0.5925(4) 0.0237(12) Uani 1 d . . .
H19A H -0.1325 -0.5305 -0.6310 0.028 Uiso 1 calc . . R
H19B H -0.1658 -0.6422 -0.6426 0.028 Uiso 1 calc . . R
O28 O -0.3947(3) 0.2436(3) -0.1705(3) 0.0324(9) Uani 1 d . . .
N8 N -0.4224(3) -0.1498(4) -0.9532(4) 0.0308(12) Uani 1 d . . .
O27 O -0.5914(3) -0.1595(4) -0.9402(3) 0.0503(14) Uani 1 d . . .
C44 C -0.2229(4) -0.4646(5) -1.1468(4) 0.0260(12) Uani 1 d . . .
H44A H -0.2672 -0.4265 -1.1063 0.031 Uiso 1 calc . . R
H44B H -0.1546 -0.4128 -1.1219 0.031 Uiso 1 calc . . R
C50 C -0.2146(4) -0.7543(5) -0.9093(4) 0.0323(13) Uani 1 d . . .
H50A H -0.2379 -0.7025 -0.8537 0.048 Uiso 1 calc . . GR
H50B H -0.2145 -0.8157 -0.9026 0.048 Uiso 1 calc . . GR
H50C H -0.2631 -0.7772 -0.9803 0.048 Uiso 1 calc . . GR
C63 C -0.3616(4) -0.0081(5) -0.3633(4) 0.0310(13) Uani 1 d . . .
H63A H -0.2917 -0.0009 -0.3708 0.047 Uiso 1 calc . . GR
H63B H -0.4154 -0.0597 -0.4338 0.047 Uiso 1 calc . . GR
H63C H -0.3624 -0.0326 -0.3144 0.047 Uiso 1 calc . . GR
C27 C 0.3830(4) 0.1827(5) -0.9860(4) 0.0245(12) Uani 1 d . . .
H27A H 0.3272 0.1751 -1.0466 0.029 Uiso 1 calc . . R
H27B H 0.3943 0.2529 -0.9213 0.029 Uiso 1 calc . . R
N1 N 0.3538(4) 0.2372(5) -0.2440(4) 0.0430(14) Uani 1 d . . D
H1C H 0.398(4) 0.202(5) -0.281(4) 0.064 Uiso 1 d . . DR
H1D H 0.374(5) 0.234(6) -0.181(4) 0.064 Uiso 1 d . . DR
C16 C 0.2206(4) -0.6033(5) -0.8542(4) 0.0287(13) Uani 1 d . . .
H16A H 0.2774 -0.5414 -0.8306 0.043 Uiso 1 calc . . GR
H16B H 0.1520 -0.5937 -0.8812 0.043 Uiso 1 calc . . GR
H16C H 0.2300 -0.6671 -0.9116 0.043 Uiso 1 calc . . GR
C53 C -0.3790(4) -0.4292(5) -0.8899(4) 0.0277(13) Uani 1 d . . .
H53A H -0.3312 -0.3904 -0.8142 0.033 Uiso 1 calc . . R
H53B H -0.3890 -0.3767 -0.9100 0.033 Uiso 1 calc . . R
C68 C 0.3877(4) -0.1230(5) -0.6955(5) 0.0296(15) Uani 1 d . . .
H68A H 0.3539 -0.0653 -0.6764 0.044 Uiso 1 calc . . GR
H68B H 0.3525 -0.1783 -0.7717 0.044 Uiso 1 calc . . GR
H68C H 0.4626 -0.0954 -0.6820 0.044 Uiso 1 calc . . GR
C61 C -0.3822(4) 0.1541(5) -0.2163(4) 0.0272(12) Uani 1 d . . .
H61 H -0.3694 0.1224 -0.1754 0.033 Uiso 1 calc . . R
C64 C -0.4984(4) -0.1649(5) -0.9132(4) 0.0340(14) Uani 1 d . . .
H64 H -0.4791 -0.1811 -0.8595 0.041 Uiso 1 calc . . R
C45 C -0.2794(4) -0.5142(5) -1.2686(4) 0.0312(14) Uani 1 d . . .
H45A H -0.3460 -0.5684 -1.2936 0.037 Uiso 1 calc . . R
H45B H -0.2337 -0.5501 -1.3084 0.037 Uiso 1 calc . . R
C20 C -0.1600(4) -0.5153(5) -0.4956(4) 0.0278(13) Uani 1 d . . .
H20A H -0.1181 -0.4410 -0.4465 0.042 Uiso 1 calc . . GR
H20B H -0.1511 -0.5527 -0.4579 0.042 Uiso 1 calc . . GR
H20C H -0.2349 -0.5189 -0.5208 0.042 Uiso 1 calc . . GR
O25 O -0.4461(3) -0.6929(4) -0.7344(3) 0.0556(13) Uani 1 d . . .
O26 O -0.5300(3) -0.4257(4) -0.5094(4) 0.0526(13) Uani 1 d . . .
N6 N -0.3721(3) -0.7828(4) -0.6617(4) 0.0307(11) Uani 1 d . . .
N5 N -0.3815(3) -0.3712(4) -0.5398(4) 0.0262(10) Uani 1 d . . .
C31 C -0.1206(4) -0.0165(5) -1.0268(4) 0.0269(13) Uani 1 d . . .
H31A H -0.1193 0.0504 -0.9633 0.032 Uiso 1 calc . . R
H31B H -0.1402 -0.0745 -1.0154 0.032 Uiso 1 calc . . R
C30 C -0.0103(4) -0.0087(5) -1.0342(4) 0.0257(13) Uani 1 d . . .
H30A H 0.0079 0.0459 -1.0506 0.031 Uiso 1 calc . . R
H30B H -0.0097 -0.0775 -1.0939 0.031 Uiso 1 calc . . R
C8 C 0.4387(4) -0.1192(5) -0.2915(4) 0.0298(13) Uani 1 d . . .
H8A H 0.4793 -0.1233 -0.2316 0.045 Uiso 1 calc . . GR
H8B H 0.4677 -0.0500 -0.2799 0.045 Uiso 1 calc . . GR
H8C H 0.4433 -0.1755 -0.3588 0.045 Uiso 1 calc . . GR
C28 C 0.4870(4) 0.1773(5) -1.0117(5) 0.0332(14) Uani 1 d . . .
H28A H 0.5433 0.1878 -0.9505 0.050 Uiso 1 calc . . GR
H28B H 0.5072 0.2329 -1.0252 0.050 Uiso 1 calc . . GR
H28C H 0.4762 0.1077 -1.0755 0.050 Uiso 1 calc . . GR
C42 C 0.2423(4) -0.4479(4) -0.9959(4) 0.0244(12) Uani 1 d . . .
H42A H 0.3096 -0.3919 -0.9536 0.037 Uiso 1 calc . . GR
H42B H 0.2193 -0.4638 -1.0695 0.037 Uiso 1 calc . . GR
H42C H 0.2518 -0.5118 -0.9969 0.037 Uiso 1 calc . . GR
C11 C 0.3543(4) -0.4560(5) -0.2249(4) 0.0302(14) Uani 1 d . . .
H11A H 0.3052 -0.5213 -0.2427 0.036 Uiso 1 calc . . R
H11B H 0.3357 -0.3945 -0.1730 0.036 Uiso 1 calc . . R
C69 C 0.4126(4) -0.2653(5) -0.6573(4) 0.0301(13) Uani 1 d . . .
H69A H 0.3718 -0.3209 -0.7323 0.045 Uiso 1 calc . . GR
H69B H 0.4004 -0.2892 -0.6103 0.045 Uiso 1 calc . . GR
H69C H 0.4881 -0.2503 -0.6478 0.045 Uiso 1 calc . . GR
C55 C -0.4719(4) -0.4396(5) -0.5654(5) 0.0352(15) Uani 1 d . . .
H55 H -0.4943 -0.5051 -0.6326 0.042 Uiso 1 calc . . R
C58 C -0.4164(4) -0.7066(5) -0.6604(5) 0.0344(14) Uani 1 d . . .
H58 H -0.4254 -0.6584 -0.5950 0.041 Uiso 1 calc . . R
C66 C -0.3139(4) -0.1544(5) -0.9138(4) 0.0347(14) Uani 1 d . . .
H66A H -0.3084 -0.1726 -0.8595 0.052 Uiso 1 calc . . GR
H66B H -0.2638 -0.0852 -0.8819 0.052 Uiso 1 calc . . GR
H66C H -0.2972 -0.2085 -0.9738 0.052 Uiso 1 calc . . GR
C32 C -0.2064(4) -0.0371(6) -1.1277(4) 0.0360(16) Uani 1 d . . .
H32A H -0.2762 -0.0475 -1.1205 0.054 Uiso 1 calc . . GR
H32B H -0.2053 -0.1008 -1.1916 0.054 Uiso 1 calc . . GR
H32C H -0.1920 0.0239 -1.1350 0.054 Uiso 1 calc . . GR
C57 C -0.3206(4) -0.3922(6) -0.6130(4) 0.0376(16) Uani 1 d . . .
H57A H -0.3243 -0.3437 -0.6383 0.056 Uiso 1 calc . . GR
H57B H -0.3504 -0.4656 -0.6745 0.056 Uiso 1 calc . . GR
H57C H -0.2465 -0.3814 -0.5747 0.056 Uiso 1 calc . . GR
C36 C 0.1135(6) -0.3046(6) -1.1182(5) 0.0267(12) Uani 0.836(8) d A 1 D
H36A H 0.1829 -0.3047 -1.1289 0.032 Uiso 0.836(8) calc A 1 R
H36B H 0.0955 -0.3598 -1.1025 0.032 Uiso 0.836(8) calc A 1 R
C34 C 0.1225(5) -0.1949(4) -1.0211(4) 0.0350(14) Uani 1 d . . D
H34A H 0.0506 -0.1891 -1.0204 0.042 Uiso 0.836(8) calc A 1 R
H34B H 0.1614 -0.1894 -0.9539 0.042 Uiso 0.836(8) calc A 1 R
H34C H 0.0516 -0.1899 -1.0162 0.042 Uiso 0.164(8) calc A 2 R
H34D H 0.1645 -0.1989 -0.9609 0.042 Uiso 0.164(8) calc A 2 R
C54 C -0.4873(4) -0.4877(5) -0.9001(5) 0.0387(16) Uani 1 d . . .
H54A H -0.5187 -0.4359 -0.8545 0.058 Uiso 1 calc . . GR
H54B H -0.4771 -0.5375 -0.8772 0.058 Uiso 1 calc . . GR
H54C H -0.5346 -0.5267 -0.9750 0.058 Uiso 1 calc . . GR
C12 C 0.4696(4) -0.4518(6) -0.1714(4) 0.0385(16) Uani 1 d . . .
H12A H 0.4750 -0.4518 -0.1060 0.058 Uiso 1 calc . . GR
H12B H 0.5186 -0.3871 -0.1531 0.058 Uiso 1 calc . . GR
H12C H 0.4877 -0.5139 -0.2215 0.058 Uiso 1 calc . . GR
C60 C -0.3497(5) -0.8613(6) -0.7564(5) 0.0482(17) Uani 1 d . . .
H60A H -0.2731 -0.8508 -0.7386 0.072 Uiso 1 calc . . GR
H60B H -0.3771 -0.8521 -0.8162 0.072 Uiso 1 calc . . GR
H60C H -0.3840 -0.9331 -0.7771 0.072 Uiso 1 calc . . GR
C65 C -0.4462(5) -0.1244(7) -1.0363(5) 0.054(2) Uani 1 d . . .
H65A H -0.4057 -0.0516 -1.0064 0.081 Uiso 1 calc . . GR
H65B H -0.5220 -0.1311 -1.0609 0.081 Uiso 1 calc . . GR
H65C H -0.4268 -0.1735 -1.0970 0.081 Uiso 1 calc . . GR
C59 C -0.3391(5) -0.7905(7) -0.5664(5) 0.053(2) Uani 1 d . . .
H59A H -0.3613 -0.7387 -0.5099 0.080 Uiso 1 calc . . GR
H59B H -0.2619 -0.7757 -0.5403 0.080 Uiso 1 calc . . GR
H59C H -0.3721 -0.8621 -0.5859 0.080 Uiso 1 calc . . GR
C56 C -0.3409(5) -0.2695(6) -0.4392(5) 0.0477(18) Uani 1 d . . .
H56A H -0.3865 -0.2645 -0.3965 0.071 Uiso 1 calc . . GR
H56B H -0.3399 -0.2127 -0.4536 0.071 Uiso 1 calc . . GR
H56C H -0.2689 -0.2624 -0.3994 0.071 Uiso 1 calc . . GR
C46 C -0.3051(5) -0.4293(6) -1.2940(5) 0.0416(16) Uani 1 d . . .
H46A H -0.3507 -0.3938 -1.2550 0.062 Uiso 1 calc . . GR
H46B H -0.3417 -0.4639 -1.3714 0.062 Uiso 1 calc . . GR
H46C H -0.2392 -0.3769 -1.2716 0.062 Uiso 1 calc . . GR
C37 C 0.0287(5) -0.3318(6) -1.2220(4) 0.0267(12) Uani 0.836(8) d A 1 D
H37A H -0.0396 -0.3296 -1.2110 0.040 Uiso 0.836(8) calc A 1 GR
H37B H 0.0229 -0.4030 -1.2806 0.040 Uiso 0.836(8) calc A 1 GR
H37C H 0.0489 -0.2800 -1.2404 0.040 Uiso 0.836(8) calc A 1 GR
C35 C 0.115(3) -0.2908(19) -1.1327(18) 0.0267(12) Uani 0.164(8) d A 2 D
H35A H 0.1129 -0.2666 -1.1829 0.032 Uiso 0.164(8) calc A 2 R
H35B H 0.1800 -0.3144 -1.1238 0.032 Uiso 0.164(8) calc A 2 R
C38 C 0.017(2) -0.387(2) -1.183(2) 0.0267(12) Uani 0.164(8) d A 2 D
H38A H 0.0149 -0.4075 -1.1314 0.040 Uiso 0.164(8) calc A 2 GR
H38B H 0.0210 -0.4468 -1.2483 0.040 Uiso 0.164(8) calc A 2 GR
H38C H -0.0478 -0.3671 -1.2016 0.040 Uiso 0.164(8) calc A 2 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
Mo3 O5 2.260(4) . ?
Mo3 O9 2.095(3) . ?
Mo3 O18 1.707(4) . ?
Mo3 O2 2.312(3) . ?
Mo3 O8 1.857(3) . ?
Mo3 O17 1.691(4) . ?
Mo2 O2 2.400(3) . ?
Mo2 O8 1.989(3) . ?
Mo2 O4 2.299(4) . ?
Mo2 O7 1.896(4) . ?
Mo2 O15 1.702(3) . ?
Mo2 O16 1.711(4) . ?
Mo4 O5 2.282(3) . ?
Mo4 O20 1.707(3) . ?
Mo4 O9 2.088(4) . ?
Mo4 O10 1.861(4) . ?
Mo4 O3 2.313(3) . ?
Mo4 O19 1.693(3) . ?
Mn1 O5 1.990(3) . ?
Mn1 O2 1.969(4) . ?
Mn1 O3 1.958(3) . ?
Mn1 O6 1.983(4) . ?
Mn1 O1 1.959(3) . ?
Mn1 O4 1.980(3) . ?
Mo6 O24 1.699(4) . ?
Mo6 O6 2.319(4) . ?
Mo6 O1 2.318(4) . ?
Mo6 O12 1.914(3) . ?
Mo6 O11 1.947(3) . ?
Mo6 O23 1.715(4) . ?
Mo5 O10 1.976(3) . ?
Mo5 O3 2.381(4) . ?
Mo5 O6 2.298(3) . ?
Mo5 O11 1.900(3) . ?
Mo5 O21 1.694(4) . ?
Mo5 O22 1.707(3) . ?
Mo1 O14 1.708(3) . ?
Mo1 O13 1.706(3) . ?
Mo1 O1 2.310(3) . ?
Mo1 O4 2.329(3) . ?
Mo1 O12 1.923(4) . ?
Mo1 O7 1.952(4) . ?
O9 C3 1.456(5) . ?
O2 C2 1.430(5) . ?
O3 C1 1.442(5) . ?
C2 C4 1.546(5) . ?
C3 C4 1.526(6) . ?
C1 C4 1.521(6) . ?
C4 N1 1.550(6) . ?
N3 C29 1.531(5) . ?
N3 C33 1.519(6) . ?
N3 C21 1.522(5) . ?
N3 C25 1.509(6) . ?
C29 C30 1.527(6) . ?
C33 C34 1.513(7) . ?
C22 C23 1.523(6) . ?
C22 C21 1.515(6) . ?
C23 C24 1.517(7) . ?
N2 C9 1.527(5) . ?
N2 C13 1.522(5) . ?
N2 C18 1.531(5) . ?
N2 C5 1.515(6) . ?
N7 C62 1.429(7) . ?
N7 C63 1.459(7) . ?
N7 C61 1.327(6) . ?
N4 C39 1.525(6) . ?
N4 C47 1.515(6) . ?
N4 C51 1.525(5) . ?
N4 C43 1.516(5) . ?
C39 C40 1.513(6) . ?
C9 C10 1.520(6) . ?
C10 C11 1.522(6) . ?
C47 C48 1.518(6) . ?
C13 C14 1.522(5) . ?
C14 C15 1.530(6) . ?
C17 C18 1.528(6) . ?
C17 C19 1.544(6) . ?
C40 C41 1.539(6) . ?
C15 C16 1.529(6) . ?
C5 C6 1.515(6) . ?
C51 C52 1.530(6) . ?
C6 C7 1.540(7) . ?
O29 C67 1.239(6) . ?
C49 C48 1.541(7) . ?
C49 C50 1.546(7) . ?
C7 C8 1.528(6) . ?
N9 C67 1.320(6) . ?
N9 C68 1.453(7) . ?
N9 C69 1.443(7) . ?
C41 C42 1.538(6) . ?
C26 C25 1.526(6) . ?
C26 C27 1.520(7) . ?
C52 C53 1.521(6) . ?
C43 C44 1.528(7) . ?
C19 C20 1.510(7) . ?
O28 C61 1.209(7) . ?
N8 C64 1.336(7) . ?
N8 C66 1.444(6) . ?
N8 C65 1.437(7) . ?
O27 C64 1.228(6) . ?
C44 C45 1.519(6) . ?
C27 C28 1.517(6) . ?
C53 C54 1.518(7) . ?
C45 C46 1.528(8) . ?
O25 C58 1.199(6) . ?
O26 C55 1.227(6) . ?
N6 C58 1.324(7) . ?
N6 C60 1.449(7) . ?
N6 C59 1.446(6) . ?
N5 C55 1.312(7) . ?
N5 C57 1.444(6) . ?
N5 C56 1.416(7) . ?
C31 C30 1.489(6) . ?
C31 C32 1.518(6) . ?
C11 C12 1.526(6) . ?
C36 C34 1.518(7) . ?
C36 C37 1.508(7) . ?
C34 C35 1.536(10) . ?
C35 C38 1.527(10) . ?

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 Mo3 O2 70.51(12) . . ?
O9 Mo3 O5 69.92(13) . . ?
O9 Mo3 O2 77.42(13) . . ?
O18 Mo3 O5 155.17(15) . . ?
O18 Mo3 O9 90.12(15) . . ?
O18 Mo3 O2 91.32(16) . . ?
O18 Mo3 O8 104.97(16) . . ?
O8 Mo3 O5 86.95(15) . . ?
O8 Mo3 O9 148.58(15) . . ?
O8 Mo3 O2 74.88(13) . . ?
O17 Mo3 O5 91.96(17) . . ?
O17 Mo3 O9 98.72(15) . . ?
O17 Mo3 O18 105.97(19) . . ?
O17 Mo3 O2 162.37(17) . . ?
O17 Mo3 O8 103.17(15) . . ?
O8 Mo2 O2 70.66(12) . . ?
O8 Mo2 O4 81.28(14) . . ?
O4 Mo2 O2 69.80(11) . . ?
O7 Mo2 O2 84.14(13) . . ?
O7 Mo2 O8 148.35(14) . . ?
O7 Mo2 O4 72.01(14) . . ?
O15 Mo2 O2 162.94(14) . . ?
O15 Mo2 O8 97.08(14) . . ?
O15 Mo2 O4 97.20(16) . . ?
O15 Mo2 O7 102.73(16) . . ?
O15 Mo2 O16 106.20(17) . . ?
O16 Mo2 O2 87.90(14) . . ?
O16 Mo2 O8 99.35(16) . . ?
O16 Mo2 O4 156.28(13) . . ?
O16 Mo2 O7 98.51(15) . . ?
O5 Mo4 O3 70.21(11) . . ?
O20 Mo4 O5 155.37(15) . . ?
O20 Mo4 O9 90.74(16) . . ?
O20 Mo4 O10 104.62(17) . . ?
O20 Mo4 O3 91.58(15) . . ?
O9 Mo4 O5 69.61(13) . . ?
O9 Mo4 O3 77.23(14) . . ?
O10 Mo4 O5 86.88(14) . . ?
O10 Mo4 O9 148.17(14) . . ?
O10 Mo4 O3 74.68(14) . . ?
O19 Mo4 O5 91.43(14) . . ?
O19 Mo4 O20 106.52(18) . . ?
O19 Mo4 O9 98.50(17) . . ?
O19 Mo4 O10 103.40(17) . . ?
O19 Mo4 O3 161.55(14) . . ?
O2 Mn1 O5 83.62(15) . . ?
O2 Mn1 O6 177.38(17) . . ?
O2 Mn1 O4 85.86(14) . . ?
O3 Mn1 O5 84.02(14) . . ?
O3 Mn1 O2 92.70(15) . . ?
O3 Mn1 O6 85.02(14) . . ?
O3 Mn1 O1 96.40(14) . . ?
O3 Mn1 O4 178.3(2) . . ?
O6 Mn1 O5 94.85(15) . . ?
O1 Mn1 O5 179.55(17) . . ?
O1 Mn1 O2 96.51(15) . . ?
O1 Mn1 O6 85.03(15) . . ?
O1 Mn1 O4 84.72(13) . . ?
O4 Mn1 O5 94.86(14) . . ?
O4 Mn1 O6 96.40(15) . . ?
O24 Mo6 O6 92.06(15) . . ?
O24 Mo6 O1 159.79(15) . . ?
O24 Mo6 O12 98.01(15) . . ?
O24 Mo6 O11 101.30(16) . . ?
O24 Mo6 O23 105.33(19) . . ?
O1 Mo6 O6 70.12(11) . . ?
O12 Mo6 O6 83.74(13) . . ?
O12 Mo6 O1 71.38(14) . . ?
O12 Mo6 O11 148.09(16) . . ?
O11 Mo6 O6 70.48(13) . . ?
O11 Mo6 O1 82.11(14) . . ?
O23 Mo6 O6 160.57(16) . . ?
O23 Mo6 O1 93.87(16) . . ?
O23 Mo6 O12 101.96(15) . . ?
O23 Mo6 O11 97.14(15) . . ?
O10 Mo5 O3 71.20(13) . . ?
O10 Mo5 O6 80.06(13) . . ?
O6 Mo5 O3 69.37(11) . . ?
O11 Mo5 O10 147.43(14) . . ?
O11 Mo5 O3 83.67(14) . . ?
O11 Mo5 O6 71.71(13) . . ?
O21 Mo5 O10 97.91(16) . . ?
O21 Mo5 O3 164.47(14) . . ?
O21 Mo5 O6 98.36(15) . . ?
O21 Mo5 O11 101.88(17) . . ?
O21 Mo5 O22 105.33(17) . . ?
O22 Mo5 O10 99.47(15) . . ?
O22 Mo5 O3 87.74(15) . . ?
O22 Mo5 O6 156.10(15) . . ?
O22 Mo5 O11 99.90(15) . . ?
O14 Mo1 O1 91.26(14) . . ?
O14 Mo1 O4 158.19(14) . . ?
O14 Mo1 O12 101.86(17) . . ?
O14 Mo1 O7 97.32(17) . . ?
O13 Mo1 O14 104.69(16) . . ?
O13 Mo1 O1 162.91(14) . . ?
O13 Mo1 O4 95.50(14) . . ?
O13 Mo1 O12 98.80(16) . . ?
O13 Mo1 O7 100.76(16) . . ?
O1 Mo1 O4 69.81(11) . . ?
O12 Mo1 O1 71.43(13) . . ?
O12 Mo1 O4 82.78(14) . . ?
O12 Mo1 O7 148.05(14) . . ?
O7 Mo1 O1 82.91(14) . . ?
O7 Mo1 O4 70.43(13) . . ?
Mo3 O5 Mo4 100.69(14) . . ?
Mn1 O5 Mo3 103.28(14) . . ?
Mn1 O5 Mo4 102.68(14) . . ?
Mo4 O9 Mo3 113.45(15) . . ?
C3 O9 Mo3 119.9(3) . . ?
C3 O9 Mo4 120.0(3) . . ?
Mo4 O10 Mo5 119.26(17) . . ?
Mo3 O2 Mo2 90.10(11) . . ?
Mn1 O2 Mo3 102.17(14) . . ?
Mn1 O2 Mo2 100.56(14) . . ?
C2 O2 Mo3 118.1(3) . . ?
C2 O2 Mo2 121.7(2) . . ?
C2 O2 Mn1 118.9(3) . . ?
Mo4 O3 Mo5 89.70(12) . . ?
Mn1 O3 Mo4 102.60(13) . . ?
Mn1 O3 Mo5 101.68(15) . . ?
C1 O3 Mo4 118.8(3) . . ?
C1 O3 Mn1 117.3(3) . . ?
C1 O3 Mo5 121.9(3) . . ?
Mn1 O6 Mo6 102.02(14) . . ?
Mn1 O6 Mo5 103.82(14) . . ?
Mo5 O6 Mo6 92.36(12) . . ?
Mn1 O1 Mo6 102.81(14) . . ?
Mn1 O1 Mo1 103.40(14) . . ?
Mo1 O1 Mo6 91.70(13) . . ?
Mo3 O8 Mo2 120.17(15) . . ?
Mo2 O4 Mo1 92.27(12) . . ?
Mn1 O4 Mo2 103.70(15) . . ?
Mn1 O4 Mo1 102.06(14) . . ?
Mo6 O12 Mo1 119.89(17) . . ?
Mo5 O11 Mo6 119.99(16) . . ?
Mo2 O7 Mo1 120.25(17) . . ?
O2 C2 C4 112.4(3) . . ?
O9 C3 C4 113.8(4) . . ?
O3 C1 C4 113.4(3) . . ?
C2 C4 N1 105.8(4) . . ?
C3 C4 C2 110.8(4) . . ?
C3 C4 N1 107.6(4) . . ?
C1 C4 C2 112.2(4) . . ?
C1 C4 C3 111.4(4) . . ?
C1 C4 N1 108.7(4) . . ?
C33 N3 C29 110.5(4) . . ?
C33 N3 C21 108.6(3) . . ?
C21 N3 C29 108.1(3) . . ?
C25 N3 C29 108.8(3) . . ?
C25 N3 C33 108.3(3) . . ?
C25 N3 C21 112.5(4) . . ?
C30 C29 N3 115.6(4) . . ?
C34 C33 N3 116.5(4) . . ?
C21 C22 C23 110.1(4) . . ?
C24 C23 C22 112.5(4) . . ?
C9 N2 C18 109.0(3) . . ?
C13 N2 C9 107.2(3) . . ?
C13 N2 C18 111.7(3) . . ?
C5 N2 C9 111.1(3) . . ?
C5 N2 C13 109.3(3) . . ?
C5 N2 C18 108.5(3) . . ?
C62 N7 C63 116.7(5) . . ?
C61 N7 C62 121.4(6) . . ?
C61 N7 C63 121.3(5) . . ?
C47 N4 C39 111.5(3) . . ?
C47 N4 C51 111.2(4) . . ?
C47 N4 C43 106.8(4) . . ?
C51 N4 C39 105.9(4) . . ?
C43 N4 C39 110.4(4) . . ?
C43 N4 C51 111.1(3) . . ?
C40 C39 N4 115.8(4) . . ?
C10 C9 N2 116.1(3) . . ?
C9 C10 C11 109.0(4) . . ?
N4 C47 C48 114.9(4) . . ?
C14 C13 N2 115.0(3) . . ?
C13 C14 C15 108.6(4) . . ?
C18 C17 C19 111.9(4) . . ?
C39 C40 C41 108.1(4) . . ?
C17 C18 N2 114.3(4) . . ?
C22 C21 N3 115.9(4) . . ?
C16 C15 C14 112.0(4) . . ?
N2 C5 C6 116.3(4) . . ?
N4 C51 C52 115.2(4) . . ?
C5 C6 C7 110.5(4) . . ?
C48 C49 C50 112.6(4) . . ?
C8 C7 C6 114.2(4) . . ?
C47 C48 C49 109.6(4) . . ?
C67 N9 C68 120.5(5) . . ?
C67 N9 C69 122.5(5) . . ?
C69 N9 C68 117.0(4) . . ?
C42 C41 C40 112.8(4) . . ?
C27 C26 C25 110.0(4) . . ?
C53 C52 C51 108.9(4) . . ?
N4 C43 C44 115.7(4) . . ?
N3 C25 C26 116.0(4) . . ?
O29 C67 N9 126.7(5) . . ?
C20 C19 C17 113.3(4) . . ?
C64 N8 C66 122.5(4) . . ?
C64 N8 C65 120.0(4) . . ?
C65 N8 C66 117.4(4) . . ?
C45 C44 C43 110.2(5) . . ?
C28 C27 C26 111.8(4) . . ?
C54 C53 C52 111.5(5) . . ?
O28 C61 N7 126.3(6) . . ?
O27 C64 N8 126.4(5) . . ?
C44 C45 C46 112.0(5) . . ?
C58 N6 C60 122.7(5) . . ?
C58 N6 C59 121.8(5) . . ?
C59 N6 C60 115.4(5) . . ?
C55 N5 C57 122.6(5) . . ?
C55 N5 C56 121.0(5) . . ?
C56 N5 C57 116.3(5) . . ?
C30 C31 C32 113.6(4) . . ?
C31 C30 C29 111.8(4) . . ?
C10 C11 C12 112.7(4) . . ?
O26 C55 N5 126.3(6) . . ?
O25 C58 N6 127.1(6) . . ?
C37 C36 C34 111.9(6) . . ?
C33 C34 C36 112.7(5) . . ?
C33 C34 C35 100.2(13) . . ?
C36 C34 C35 13.7(15) . . ?
C38 C35 C34 114(2) . . ?
####################################################################### 
# 
# 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_compound6
_audit_block_doi                 10.5517/cc146zlx
_database_code_depnum_ccdc_archive 'CCDC 1049399'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_audit_creation_date             2015-03-24
_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         'Cr H7 Mo6 O24, 6(H2 O), 2(C4 H12 N)'
_chemical_formula_sum            'C8 H43 Cr Mo6 N2 O30'
_chemical_formula_weight         1275.08
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0834(3)
_cell_length_b                   11.5341(4)
_cell_length_c                   23.0245(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.122(2)
_cell_angle_gamma                90
_cell_volume                     3965.45(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.999
_cell_measurement_theta_min      3.043
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20239
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.043
_diffrn_ambient_temperature      100.15
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6714
_reflns_number_total             7784
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7784
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1567P)²+459.1487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1263
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H6-H25B
 -2.2 with sigma of 0.01
 O28-H28A = O28-H28B = O25_$1-H25A_$1 = O25_$1-H25B_$1 = O29_$1-H29A_$1 =
 O29_$1-H29B_$1
 0.84 with sigma of 0.02
 O26-H26A = O26-H26B = O27_$3-H27A_$3 = O27_$3-H27B_$3
 0.84 with sigma of 0.02
 O28-H28A = O25_$1-H25B_$1
 0.82 with sigma of 0.02
 O9-H9
 0.9 with sigma of 0.02
 H6-H25A
 2 with sigma of 0.01
 H6-H30A
 2 with sigma of 0.01
 Mo3-H9
 2.2 with sigma of 0.01
 H28A-H28B = H25A_$1-H25B_$1 = H29A_$1-H29B_$1 = H26A_$1-H26B_$1 = H27A_$2-
 H27B_$2
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Free rotating group:
 O30(H30A,H30B)
4.b Ternary CH refined with riding coordinates:
 O1(H1), O2(H2), O3(H3), O4(H4), O5(H5), O6(H6)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C3(H3A,
 H3B,H3C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C1(H1A,H1B,H1C)
;
_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 0.35587(9) 0.89649(11) 0.22675(6) 0.0064(3) Uani 1 1 d . . . . .
Mo2 Mo 0.34402(9) 0.83412(13) 0.08263(6) 0.0106(4) Uani 1 1 d . . . . .
Mo3 Mo 0.14385(9) 0.77037(12) 0.00512(6) 0.0085(3) Uani 1 1 d D . . . .
Mo4 Mo -0.03798(9) 0.76222(12) 0.07038(6) 0.0080(3) Uani 1 1 d D . . . .
Mo5 Mo -0.02335(9) 0.81162(12) 0.21470(6) 0.0076(3) Uani 1 1 d . . . . .
Mo6 Mo 0.17134(9) 0.89317(12) 0.29199(6) 0.0069(3) Uani 1 1 d . . . . .
Cr1 Cr 0.16047(16) 0.8221(2) 0.14922(10) 0.0045(5) Uani 1 1 d . . . . .
O1 O 0.2054(7) 0.9513(10) 0.2002(5) 0.008(2) Uani 1 1 d . . . . .
H1 H 0.1915 1.0325 0.1867 0.010 Uiso 1 1 calc R . . . .
O2 O 0.1949(7) 0.9014(9) 0.0790(5) 0.006(2) Uani 1 1 d . U . . .
H2 H 0.1818 0.9858 0.0729 0.007 Uiso 1 1 calc R . . . .
O3 O 0.0387(7) 0.8922(10) 0.1358(5) 0.009(2) Uani 1 1 d . . . . .
H3 H 0.0323 0.9772 0.1279 0.011 Uiso 1 1 calc R . . . .
O4 O 0.1229(8) 0.7576(10) 0.2211(5) 0.009(2) Uani 1 1 d . . . . .
H4 H 0.1349 0.6895 0.2287 0.011 Uiso 1 1 calc R . . . .
O5 O 0.2837(7) 0.7609(10) 0.1625(5) 0.009(2) Uani 1 1 d . . . . .
H5 H 0.2910 0.6920 0.1705 0.011 Uiso 1 1 calc R . . . .
O6 O 0.1100(7) 0.7050(10) 0.0924(5) 0.010(2) Uani 1 1 d . . . . .
H6 H 0.1198 0.6383 0.1004 0.013 Uiso 1 1 calc DR . . . .
O7 O 0.3643(8) 0.9437(10) 0.1470(5) 0.011(2) Uani 1 1 d . . . . .
O8 O 0.2636(8) 0.7251(10) 0.0396(5) 0.012(2) Uani 1 1 d . . . . .
O9 O 0.0207(7) 0.8673(10) 0.0091(6) 0.059(5) Uani 1 1 d D U . . .
O10 O -0.0399(8) 0.7041(10) 0.1499(5) 0.011(2) Uani 1 1 d . . . . .
O11 O 0.0506(8) 0.9325(10) 0.2564(5) 0.011(2) Uani 1 1 d . . . . .
O12 O 0.2854(8) 0.8284(10) 0.2822(5) 0.009(2) Uani 1 1 d . . . . .
O13 O 0.4495(8) 0.8144(10) 0.2445(5) 0.012(2) Uani 1 1 d . . . . .
O14 O 0.3818(8) 1.0263(10) 0.2625(5) 0.014(2) Uani 1 1 d . . . . .
O15 O 0.4384(8) 0.7516(11) 0.0949(5) 0.016(3) Uani 1 1 d . . . . .
O16 O 0.3611(9) 0.9272(12) 0.0278(5) 0.018(3) Uani 1 1 d . . . . .
O17 O 0.1687(9) 0.8642(11) -0.0473(5) 0.016(3) Uani 1 1 d . . . . .
O18 O 0.1103(8) 0.6464(11) -0.0322(5) 0.014(2) Uani 1 1 d . . . . .
O19 O -0.0725(8) 0.6386(10) 0.0331(5) 0.014(2) Uani 1 1 d . . . . .
O20 O -0.1294(8) 0.8510(10) 0.0636(5) 0.011(2) Uani 1 1 d . . . . .
O21 O -0.0371(8) 0.7204(10) 0.2714(5) 0.011(2) Uani 1 1 d . . . . .
O22 O -0.1202(8) 0.8898(10) 0.2004(5) 0.014(2) Uani 1 1 d . . . . .
O23 O 0.1480(8) 0.8131(11) 0.3514(5) 0.013(2) Uani 1 1 d . . . . .
O24 O 0.2028(8) 1.0267(11) 0.3207(5) 0.015(2) Uani 1 1 d . . . . .
O28 O -0.0022(9) 0.9019(12) 0.4211(6) 0.020(3) Uani 1 1 d D . . . .
H28A H -0.045(9) 0.861(17) 0.406(8) 0.029 Uiso 1 1 d DR . . . .
H28B H 0.033(10) 0.91(2) 0.396(6) 0.029 Uiso 1 1 d DR . . . .
O25 O 0.1355(10) 0.4764(11) 0.0818(6) 0.020(3) Uani 1 1 d D . . . .
H25A H 0.181(6) 0.484(4) 0.107(6) 0.030 Uiso 1 1 d DR . . . .
H25B H 0.095(7) 0.450(2) 0.099(6) 0.030 Uiso 1 1 d DR . . . .
O29 O -0.0548(8) 1.1196(11) 0.2760(5) 0.014(2) Uani 1 1 d D . . . .
H29A H -0.025(13) 1.180(11) 0.285(7) 0.021 Uiso 1 1 d DR . . . .
H29B H -0.060(14) 1.113(16) 0.2392(18) 0.021 Uiso 1 1 d DR . . . .
O26 O -0.0398(11) 0.4649(14) 0.1419(7) 0.032(4) Uani 1 1 d D . . . .
H26A H -0.036(15) 0.45(2) 0.107(3) 0.049 Uiso 1 1 d DR . . . .
H26B H 0.009(9) 0.45(2) 0.162(8) 0.049 Uiso 1 1 d DR . . . .
O30 O 0.4283(10) 1.1371(13) 0.0914(6) 0.026(3) Uani 1 1 d . . . . .
H30A H 0.4235 1.2107 0.0985 0.040 Uiso 1 1 d DG . . . .
H30B H 0.4590 1.1034 0.1215 0.040 Uiso 1 1 d G . . . .
O27 O -0.1923(9) 0.3952(11) 0.1884(6) 0.019(3) Uani 1 1 d D . . . .
H27A H -0.205(13) 0.385(19) 0.222(4) 0.029 Uiso 1 1 d DR . . . .
H27B H -0.231(11) 0.442(15) 0.171(7) 0.029 Uiso 1 1 d DR . . . .
C5 C 0.2631(10) 1.0183(13) -0.1114(6) 0.005(3) Uiso 1 1 d . . . . .
H5A H 0.2293 1.0742 -0.1379 0.008 Uiso 1 1 calc GR . . . .
H5B H 0.2996 1.0599 -0.0795 0.008 Uiso 1 1 calc GR . . . .
H5C H 0.2215 0.9665 -0.0951 0.008 Uiso 1 1 calc GR . . . .
C7 C 0.2605(12) 0.9011(16) -0.2007(8) 0.016(4) Uiso 1 1 d . . . . .
H7A H 0.2115 0.8561 -0.1882 0.024 Uiso 1 1 calc GR . . . .
H7B H 0.2953 0.8516 -0.2237 0.024 Uiso 1 1 calc GR . . . .
H7C H 0.2358 0.9667 -0.2248 0.024 Uiso 1 1 calc GR . . . .
N2 N 0.3233(11) 0.9479(15) -0.1449(8) 0.024(4) Uiso 1 1 d . . . . .
C6 C 0.3586(14) 0.8431(18) -0.1046(9) 0.026(4) Uiso 1 1 d . . . . .
H6A H 0.3118 0.8179 -0.0819 0.039 Uiso 1 1 calc GR . . . .
H6B H 0.4117 0.8671 -0.0777 0.039 Uiso 1 1 calc GR . . . .
H6C H 0.3744 0.7787 -0.1290 0.039 Uiso 1 1 calc GR . . . .
C8 C 0.3953(13) 1.0283(18) -0.1640(9) 0.023(4) Uiso 1 1 d . . . . .
H8A H 0.3671 1.0997 -0.1807 0.034 Uiso 1 1 calc GR . . . .
H8B H 0.4253 0.9891 -0.1936 0.034 Uiso 1 1 calc GR . . . .
H8C H 0.4394 1.0474 -0.1299 0.034 Uiso 1 1 calc GR . . . .
C3 C 0.4328(9) 0.3850(13) -0.0429(6) 0.004(3) Uiso 1 1 d . . . . .
H3A H 0.4551 0.3991 -0.0014 0.006 Uiso 1 1 calc GR . . . .
H3B H 0.4489 0.4505 -0.0664 0.006 Uiso 1 1 calc GR . . . .
H3C H 0.4598 0.3138 -0.0557 0.006 Uiso 1 1 calc GR . . . .
C2 C 0.3126(11) 0.2685(14) -0.0129(7) 0.011(3) Uiso 1 1 d . . . . .
H2A H 0.3474 0.2009 -0.0221 0.017 Uiso 1 1 calc GR . . . .
H2B H 0.2485 0.2505 -0.0212 0.017 Uiso 1 1 calc GR . . . .
H2C H 0.3282 0.2879 0.0288 0.017 Uiso 1 1 calc GR . . . .
C4 C 0.3012(11) 0.3537(15) -0.1161(7) 0.013(3) Uiso 1 1 d . . . . .
H4A H 0.3200 0.4194 -0.1385 0.020 Uiso 1 1 calc GR . . . .
H4B H 0.2357 0.3479 -0.1225 0.020 Uiso 1 1 calc GR . . . .
H4C H 0.3271 0.2820 -0.1292 0.020 Uiso 1 1 calc GR . . . .
N1 N 0.3339(11) 0.3721(14) -0.0506(7) 0.020(3) Uiso 1 1 d . . . . .
C1 C 0.2935(12) 0.4820(15) -0.0287(8) 0.015(3) Uiso 1 1 d . . . . .
H1A H 0.3190 0.4958 0.0123 0.022 Uiso 1 1 calc GR . . . .
H1B H 0.2285 0.4729 -0.0315 0.022 Uiso 1 1 calc GR . . . .
H1C H 0.3071 0.5479 -0.0528 0.022 Uiso 1 1 calc GR . . . .
H9 H 0.060(4) 0.927(2) 0.007(9) 0.018 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 2.352(11) . ?
Mo1 O5 2.315(11) . ?
Mo1 O7 1.937(12) . ?
Mo1 O12 1.939(11) . ?
Mo1 O13 1.702(12) . ?
Mo1 O14 1.727(11) . ?
Mo2 O2 2.369(11) . ?
Mo2 O5 2.323(11) . ?
Mo2 O7 1.939(12) . ?
Mo2 O8 1.921(12) . ?
Mo2 O15 1.702(13) . ?
Mo2 O16 1.704(13) . ?
Mo3 O2 2.324(11) . ?
Mo3 O6 2.271(12) . ?
Mo3 O8 1.939(12) . ?
Mo3 O9 2.182(7) . ?
Mo3 O17 1.701(12) . ?
Mo3 O18 1.708(12) . ?
Mo4 O3 2.316(11) . ?
Mo4 O6 2.314(11) . ?
Mo4 O9 2.143(7) . ?
Mo4 O10 1.954(12) . ?
Mo4 O19 1.708(12) . ?
Mo4 O20 1.707(12) . ?
Mo5 O3 2.350(11) . ?
Mo5 O4 2.276(11) . ?
Mo5 O10 1.929(12) . ?
Mo5 O11 1.951(12) . ?
Mo5 O21 1.711(12) . ?
Mo5 O22 1.709(12) . ?
Mo6 O1 2.343(11) . ?
Mo6 O4 2.304(11) . ?
Mo6 O11 1.943(11) . ?
Mo6 O12 1.917(12) . ?
Mo6 O23 1.727(12) . ?
Mo6 O24 1.717(12) . ?
Cr1 O1 1.958(12) . ?
Cr1 O2 1.989(11) . ?
Cr1 O3 1.990(11) . ?
Cr1 O4 1.969(12) . ?
Cr1 O5 1.971(12) . ?
Cr1 O6 1.959(12) . ?
O1 H1 1.0000 . ?
O2 H2 1.0000 . ?
O3 H3 1.0000 . ?
O4 H4 0.8200 . ?
O5 H5 0.8200 . ?
O6 H6 0.8000 . ?
O9 H9 0.92(2) . ?
O28 H28A 0.836(16) . ?
O28 H28B 0.84(2) . ?
O25 H25A 0.84(2) . ?
O25 H25B 0.831(14) . ?
O29 H29A 0.84(2) . ?
O29 H29B 0.84(2) . ?
O26 H26A 0.84(2) . ?
O26 H26B 0.84(2) . ?
O30 H30A 0.8699 . ?
O30 H30B 0.8702 . ?
O27 H27A 0.84(2) . ?
O27 H27B 0.84(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 N2 1.51(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 N2 1.58(2) . ?
N2 C6 1.57(3) . ?
N2 C8 1.54(3) . ?
C6 H6A 0.9801 . ?
C6 H6B 0.9801 . ?
C6 H6C 0.9801 . ?
C8 H8A 0.9801 . ?
C8 H8B 0.9801 . ?
C8 H8C 0.9801 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 N1 1.49(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 N1 1.54(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 N1 1.53(2) . ?
N1 C1 1.52(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mo1 O1 70.5(4) . . ?
O7 Mo1 O1 82.4(4) . . ?
O7 Mo1 O5 70.9(4) . . ?
O7 Mo1 O12 148.6(5) . . ?
O12 Mo1 O1 71.4(4) . . ?
O12 Mo1 O5 84.0(4) . . ?
O13 Mo1 O1 161.7(5) . . ?
O13 Mo1 O5 94.4(5) . . ?
O13 Mo1 O7 102.7(5) . . ?
O13 Mo1 O12 97.5(5) . . ?
O13 Mo1 O14 104.1(6) . . ?
O14 Mo1 O1 92.1(5) . . ?
O14 Mo1 O5 160.8(5) . . ?
O14 Mo1 O7 99.7(5) . . ?
O14 Mo1 O12 98.3(5) . . ?
O5 Mo2 O2 70.8(4) . . ?
O7 Mo2 O2 82.0(4) . . ?
O7 Mo2 O5 70.7(4) . . ?
O8 Mo2 O2 70.7(4) . . ?
O8 Mo2 O5 83.2(5) . . ?
O8 Mo2 O7 147.2(5) . . ?
O15 Mo2 O2 162.9(5) . . ?
O15 Mo2 O5 94.4(5) . . ?
O15 Mo2 O7 101.5(5) . . ?
O15 Mo2 O8 99.9(5) . . ?
O15 Mo2 O16 105.4(6) . . ?
O16 Mo2 O2 90.6(5) . . ?
O16 Mo2 O5 158.8(6) . . ?
O16 Mo2 O7 97.6(6) . . ?
O16 Mo2 O8 100.4(6) . . ?
O6 Mo3 O2 70.2(4) . . ?
O8 Mo3 O2 71.4(4) . . ?
O8 Mo3 O6 82.0(5) . . ?
O8 Mo3 O9 150.5(6) . . ?
O9 Mo3 O2 80.3(5) . . ?
O9 Mo3 O6 80.4(4) . . ?
O17 Mo3 O2 91.3(5) . . ?
O17 Mo3 O6 159.8(5) . . ?
O17 Mo3 O8 100.1(6) . . ?
O17 Mo3 O9 88.8(5) . . ?
O17 Mo3 O18 104.8(6) . . ?
O18 Mo3 O2 163.1(5) . . ?
O18 Mo3 O6 94.6(5) . . ?
O18 Mo3 O8 100.0(5) . . ?
O18 Mo3 O9 104.9(6) . . ?
O3 Mo4 O6 70.4(4) . . ?
O9 Mo4 O3 81.2(6) . . ?
O9 Mo4 O6 80.2(4) . . ?
O10 Mo4 O3 71.6(4) . . ?
O10 Mo4 O6 80.7(5) . . ?
O10 Mo4 O9 150.8(6) . . ?
O19 Mo4 O3 163.0(5) . . ?
O19 Mo4 O6 95.0(5) . . ?
O19 Mo4 O9 105.4(6) . . ?
O19 Mo4 O10 98.1(5) . . ?
O20 Mo4 O3 89.7(5) . . ?
O20 Mo4 O6 158.9(5) . . ?
O20 Mo4 O9 90.2(4) . . ?
O20 Mo4 O10 99.9(5) . . ?
O20 Mo4 O19 105.7(6) . . ?
O4 Mo5 O3 70.7(4) . . ?
O10 Mo5 O3 71.3(4) . . ?
O10 Mo5 O4 83.8(4) . . ?
O10 Mo5 O11 147.4(5) . . ?
O11 Mo5 O3 80.5(5) . . ?
O11 Mo5 O4 71.5(4) . . ?
O21 Mo5 O3 159.6(5) . . ?
O21 Mo5 O4 90.2(5) . . ?
O21 Mo5 O10 100.3(5) . . ?
O21 Mo5 O11 100.8(5) . . ?
O22 Mo5 O3 93.8(5) . . ?
O22 Mo5 O4 162.0(5) . . ?
O22 Mo5 O10 100.2(5) . . ?
O22 Mo5 O11 97.5(5) . . ?
O22 Mo5 O21 106.2(6) . . ?
O4 Mo6 O1 69.1(4) . . ?
O11 Mo6 O1 82.2(4) . . ?
O11 Mo6 O4 71.0(4) . . ?
O12 Mo6 O1 72.0(4) . . ?
O12 Mo6 O4 81.5(4) . . ?
O12 Mo6 O11 147.6(5) . . ?
O23 Mo6 O1 164.3(5) . . ?
O23 Mo6 O4 96.8(5) . . ?
O23 Mo6 O11 100.1(5) . . ?
O23 Mo6 O12 99.9(5) . . ?
O24 Mo6 O1 90.4(5) . . ?
O24 Mo6 O4 157.7(5) . . ?
O24 Mo6 O11 98.4(5) . . ?
O24 Mo6 O12 101.0(5) . . ?
O24 Mo6 O23 104.5(6) . . ?
O1 Cr1 O2 91.7(5) . . ?
O1 Cr1 O3 91.0(5) . . ?
O1 Cr1 O4 84.3(5) . . ?
O1 Cr1 O5 86.6(5) . . ?
O2 Cr1 O3 91.6(5) . . ?
O4 Cr1 O2 174.8(5) . . ?
O4 Cr1 O3 85.1(5) . . ?
O4 Cr1 O5 96.4(5) . . ?
O5 Cr1 O2 86.7(5) . . ?
O5 Cr1 O3 177.0(5) . . ?
O6 Cr1 O1 174.1(5) . . ?
O6 Cr1 O2 84.0(5) . . ?
O6 Cr1 O3 85.0(5) . . ?
O6 Cr1 O4 99.7(5) . . ?
O6 Cr1 O5 97.2(5) . . ?
Mo1 O1 H1 119.1 . . ?
Mo6 O1 Mo1 90.9(4) . . ?
Mo6 O1 H1 119.1 . . ?
Cr1 O1 Mo1 101.0(5) . . ?
Cr1 O1 Mo6 102.8(5) . . ?
Cr1 O1 H1 119.1 . . ?
Mo2 O2 H2 119.5 . . ?
Mo3 O2 Mo2 91.6(4) . . ?
Mo3 O2 H2 119.5 . . ?
Cr1 O2 Mo2 100.2(4) . . ?
Cr1 O2 Mo3 101.5(4) . . ?
Cr1 O2 H2 119.5 . . ?
Mo4 O3 Mo5 91.7(4) . . ?
Mo4 O3 H3 119.3 . . ?
Mo5 O3 H3 119.3 . . ?
Cr1 O3 Mo4 101.7(5) . . ?
Cr1 O3 Mo5 100.3(4) . . ?
Cr1 O3 H3 119.4 . . ?
Mo5 O4 Mo6 93.9(4) . . ?
Mo5 O4 H4 117.4 . . ?
Mo6 O4 H4 117.4 . . ?
Cr1 O4 Mo5 103.5(5) . . ?
Cr1 O4 Mo6 103.8(5) . . ?
Cr1 O4 H4 117.4 . . ?
Mo1 O5 Mo2 93.4(4) . . ?
Mo1 O5 H5 118.4 . . ?
Mo2 O5 H5 118.4 . . ?
Cr1 O5 Mo1 101.9(5) . . ?
Cr1 O5 Mo2 102.3(5) . . ?
Cr1 O5 H5 118.4 . . ?
Mo3 O6 Mo4 92.4(4) . . ?
Mo3 O6 H6 117.8 . . ?
Mo4 O6 H6 117.8 . . ?
Cr1 O6 Mo3 104.3(5) . . ?
Cr1 O6 Mo4 102.8(5) . . ?
Cr1 O6 H6 117.8 . . ?
Mo1 O7 Mo2 121.1(6) . . ?
Mo2 O8 Mo3 121.2(6) . . ?
Mo3 O9 H9 79.6(9) . . ?
Mo4 O9 Mo3 99.9(3) . . ?
Mo4 O9 H9 143(10) . . ?
Mo5 O10 Mo4 119.1(6) . . ?
Mo6 O11 Mo5 118.5(6) . . ?
Mo6 O12 Mo1 120.3(6) . . ?
H28A O28 H28B 107(3) . . ?
H25A O25 H25B 108(3) . . ?
H29A O29 H29B 107(4) . . ?
H26A O26 H26B 107(4) . . ?
H30A O30 H30B 109.4 . . ?
H27A O27 H27B 107(4) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C5 H5A 109.7 . . ?
N2 C5 H5B 109.3 . . ?
N2 C5 H5C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.6 . . ?
N2 C7 H7C 109.5 . . ?
C5 N2 C7 105.4(13) . . ?
C5 N2 C6 106.8(14) . . ?
C5 N2 C8 108.7(14) . . ?
C7 N2 C6 109.4(15) . . ?
C8 N2 C7 109.9(14) . . ?
C8 N2 C6 116.0(15) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.6 . . ?
N2 C8 H8C 109.4 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.4 . . ?
N1 C3 H3C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.4 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
N1 C4 H4C 109.6 . . ?
C3 N1 C2 107.3(13) . . ?
C3 N1 C4 108.0(13) . . ?
C3 N1 C1 108.6(13) . . ?
C4 N1 C2 112.6(14) . . ?
C1 N1 C2 109.6(13) . . ?
C1 N1 C4 110.6(14) . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

#===END
