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

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

data_TbMo8
_database_code_depnum_ccdc_archive 'CCDC 1446092'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_TbMo8               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         67 Report
RESPONSE: Most of the tetrabutylammonium cations could not be refined anisotropically due to the extreme disorder found in the butyl chains. The disorder was attributed to thermal libration caused by the quick loss of solvent molecules from the efflorescent crystal.
;
_vrf_CHEMW03_TbMo8               
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: This alert arises because the SQUEEZE procedure was used to model the diffuse contribution of the disordered solvent. The void volumes and electron numbers found with this procedure correspond to 6 acetonitrile molecules, which were added to the formula unit.
;
_vrf_PLAT242_TbMo8               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C19 Check
RESPONSE: This alert arises due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT242_TbMo8_2             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C39 Check
RESPONSE: This alert arises due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT242_TbMo8_3             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C51 Check
RESPONSE: This alert arises due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT342_TbMo8               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04879 Ang.
RESPONSE: This alert arises due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT360_TbMo8               
;
PROBLEM: Short  C(sp3)-C(sp3) Bond   C35    -   C36    ..       1.29 Ang.
RESPONSE: This alert arises due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;

# Added during the CSD deposition process: Tuesday 16th of February 2016 05:30:01 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Mo16 O52 Tb, 5(C16 H36 N), 6(C2 H3 N)'
_chemical_formula_sum            'C92 H198 Mo16 N11 O52 Tb'
_chemical_formula_weight         3984.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_cell_length_a                   25.0421(7)
_cell_length_b                   17.1885(5)
_cell_length_c                   31.9702(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.419(2)
_cell_angle_gamma                90.00
_cell_volume                     13756.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    15611
_cell_measurement_theta_min      3.2890
_cell_measurement_theta_max      26.1400

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2985
_exptl_crystal_size_mid          0.1639
_exptl_crystal_size_min          0.0691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7920
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            126269
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         28.65
_diffrn_orient_matrix_UB_11      0.0129343000
_diffrn_orient_matrix_UB_12      0.0328656000
_diffrn_orient_matrix_UB_13      -0.0085341000
_diffrn_orient_matrix_UB_21      -0.0047278000
_diffrn_orient_matrix_UB_22      -0.0148909000
_diffrn_orient_matrix_UB_23      -0.0204559000
_diffrn_orient_matrix_UB_31      -0.0247628000
_diffrn_orient_matrix_UB_32      0.0200124000
_diffrn_orient_matrix_UB_33      -0.0011501000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.60  -72.80   0.7000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.9495 -178.0000  -60.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega  -84.60  -44.00   0.7000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.9495 -178.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
  3 omega  -34.60   95.60   0.7000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       23.7307  -19.0000  -60.0000 186

#__ type_ start__ end____ width___ exp.time_
  4 omega   41.40   89.70   0.7000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       23.7307 -178.0000 -120.0000 69

#__ type_ start__ end____ width___ exp.time_
  5 omega    2.70    5.50   0.7000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.9495  -57.0000   90.0000 4

#__ type_ start__ end____ width___ exp.time_
  6 omega  -58.60    6.50   0.7000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.9495   77.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
  7 omega -108.60  -37.20   0.7000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.9495  178.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
  8 omega  -15.00   37.50   0.7000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       23.7307   83.0000  -95.0000 75

#__ type_ start__ end____ width___ exp.time_
  9 omega  -13.00   99.00   0.7000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       23.7307   77.0000    0.0000 160

;
_reflns_number_total             32334
_reflns_number_gt                18162
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 0.071 0.250 379 117 ' '
2 0.500 0.000 0.250 411 134 ' '
3 0.000 0.131 0.750 379 114 ' '
4 0.500 -0.003 0.750 411 134 ' '
_platon_squeeze_details          
;
Crystals of TbMo8 are extremely efflorescent and solvent loss occurs 
immediately after they are separated from their mother solutions. Therefore, 
although the crystals were quickly covered with Paratone-N oil and placed in a 
stream of cooled nitrogen (120 K), some partial loss of solvent from the 
crystal could not be avoided. Some acetonitrile molecules were found in 
difference maps exhibiting large disorder and very high isotropic thermal 
factors. As they could not be modeled satisfactorily using atomic sites, 
they were removed from the atomic list and their diffuse contribution was 
treated with the SQUEEZE program. This procedure gave void volumes and 
electron numbers per unit cell which correspond to 6 acetonitrile molecules, 
which were added to the formula unit of compound TbMo8.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1438P)²+325.6534P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         32334
_refine_ls_number_parameters     1033
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1776
_refine_ls_R_factor_gt           0.1205
_refine_ls_wR_factor_ref         0.3448
_refine_ls_wR_factor_gt          0.3127
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.26740(3) 0.45811(4) 0.50107(2) 0.038 Uani 1 1 d . . .
Mo1 Mo 0.29466(6) 0.25422(8) 0.54073(4) 0.038 Uani 1 1 d . . .
Mo2 Mo 0.22648(5) 0.36510(7) 0.60094(4) 0.032 Uani 1 1 d . . .
Mo3 Mo 0.13301(5) 0.37763(8) 0.53012(4) 0.038 Uani 1 1 d . . .
Mo4 Mo 0.20132(6) 0.26580(9) 0.47029(4) 0.043 Uani 1 1 d . . .
Mo5 Mo 0.37377(5) 0.52342(8) 0.42681(4) 0.037 Uani 1 1 d . . .
Mo6 Mo 0.38114(6) 0.60147(9) 0.51855(4) 0.041 Uani 1 1 d . . .
Mo7 Mo 0.26516(6) 0.67863(8) 0.50431(4) 0.037 Uani 1 1 d . . .
Mo8 Mo 0.25751(5) 0.60102(8) 0.41274(4) 0.035 Uani 1 1 d . . .
Mo9 Mo 0.26126(6) 0.17639(8) 0.63346(5) 0.045 Uani 1 1 d . . .
Mo10 Mo 0.19013(7) 0.28418(10) 0.69498(5) 0.049 Uani 1 1 d . . .
Mo11 Mo 0.09658(6) 0.30243(10) 0.62292(5) 0.048 Uani 1 1 d . . .
Mo12 Mo 0.16664(6) 0.19259(8) 0.56333(4) 0.042 Uani 1 1 d . . .
Mo13 Mo 0.36033(6) 0.64391(9) 0.34401(5) 0.046 Uani 1 1 d . . .
Mo14 Mo 0.36629(5) 0.72320(8) 0.43643(4) 0.038 Uani 1 1 d . . .
Mo15 Mo 0.25151(6) 0.80365(9) 0.42197(6) 0.051 Uani 1 1 d . . .
Mo16 Mo 0.24439(8) 0.72746(13) 0.32800(6) 0.068 Uani 1 1 d . . .
O1 O 0.3140(5) 0.3433(6) 0.5220(3) 0.043 Uani 1 1 d . . .
O2 O 0.2555(4) 0.4416(5) 0.5763(3) 0.039 Uani 1 1 d . . .
O3 O 0.1749(4) 0.4528(6) 0.5129(3) 0.039 Uani 1 1 d . . .
O4 O 0.2337(4) 0.3525(6) 0.4584(3) 0.040 Uani 1 1 d . . .
O5 O 0.3352(4) 0.4528(6) 0.4502(3) 0.035 Uani 1 1 d . . .
O6 O 0.3433(4) 0.5201(6) 0.5325(3) 0.037 Uani 1 1 d . . .
O7 O 0.2407(4) 0.5883(6) 0.5184(3) 0.037 Uani 1 1 d . . .
O8 O 0.2319(4) 0.5205(5) 0.4373(3) 0.033 Uani 1 1 d . . .
O9 O 0.3509(4) 0.1991(6) 0.5476(4) 0.047 Uani 1 1 d . . .
O10 O 0.2865(4) 0.2916(6) 0.5994(4) 0.041 Uani 1 1 d . . .
O11 O 0.2292(5) 0.3845(7) 0.6540(3) 0.046 Uani 1 1 d . . .
O12 O 0.1521(4) 0.3924(7) 0.5909(3) 0.043 Uani 1 1 d . . .
O13 O 0.0715(4) 0.4161(7) 0.5283(4) 0.051 Uani 1 1 d . . .
O14 O 0.1349(5) 0.3128(7) 0.4829(4) 0.053 Uani 1 1 d . . .
O15 O 0.1889(5) 0.2214(7) 0.4241(4) 0.053 Uani 1 1 d . . .
O16 O 0.2637(5) 0.2140(6) 0.4909(4) 0.045 Uani 1 1 d . . .
O17 O 0.2091(4) 0.3040(6) 0.5418(3) 0.037 Uani 1 1 d . . .
O18 O 0.4163(5) 0.4760(7) 0.3952(4) 0.054 Uani 1 1 d . . .
O19 O 0.4162(4) 0.5533(8) 0.4733(3) 0.051 Uani 1 1 d . . .
O20 O 0.4299(5) 0.6079(9) 0.5555(4) 0.060 Uani 1 1 d . . .
O21 O 0.3303(5) 0.6771(7) 0.5357(4) 0.050 Uani 1 1 d . . .
O22 O 0.2278(5) 0.7424(8) 0.5303(4) 0.057 Uani 1 1 d . . .
O23 O 0.2284(4) 0.6807(6) 0.4482(4) 0.043 Uani 1 1 d . . .
O24 O 0.2178(5) 0.6177(8) 0.3689(4) 0.054 Uani 1 1 d . . .
O25 O 0.3167(4) 0.5541(7) 0.3838(4) 0.047 Uani 1 1 d . . .
O26 O 0.3214(4) 0.6159(5) 0.4593(3) 0.035 Uani 1 1 d . . .
O27 O 0.3256(5) 0.1478(7) 0.6340(4) 0.053 Uani 1 1 d . . .
O28 O 0.2584(5) 0.2405(7) 0.6810(4) 0.052 Uani 1 1 d . . .
O29 O 0.2061(6) 0.3333(7) 0.7404(4) 0.057 Uani 1 1 d . . .
O30 O 0.1292(5) 0.3411(8) 0.6735(4) 0.057 Uani 1 1 d . . .
O31 O 0.0453(5) 0.3617(10) 0.6165(4) 0.079 Uani 1 1 d . . .
O32 O 0.1080(5) 0.2706(7) 0.5633(3) 0.047 Uani 1 1 d . . .
O33 O 0.1657(5) 0.1767(7) 0.5090(4) 0.051 Uani 1 1 d . . .
O34 O 0.2436(5) 0.1673(7) 0.5719(4) 0.048 Uani 1 1 d . . .
O35 O 0.1845(5) 0.2529(7) 0.6194(3) 0.047 Uani 1 1 d . . .
O36 O 0.3939(6) 0.5704(8) 0.3193(4) 0.064 Uani 1 1 d . . .
O37 O 0.3968(4) 0.6392(7) 0.4016(3) 0.045 Uani 1 1 d . . .
O38 O 0.4044(4) 0.7023(6) 0.4821(4) 0.045 Uani 1 1 d . . .
O39 O 0.3056(5) 0.7692(6) 0.4660(4) 0.048 Uani 1 1 d . . .
O40 O 0.2059(5) 0.8434(8) 0.4528(5) 0.063 Uani 1 1 d . . .
O41 O 0.2103(5) 0.7739(8) 0.3750(5) 0.066 Uani 1 1 d . . .
O42 O 0.1936(7) 0.7117(13) 0.2929(5) 0.100 Uani 1 1 d . . .
O43 O 0.2961(5) 0.6469(9) 0.3140(4) 0.063 Uani 1 1 d . . .
O44 O 0.3034(4) 0.7060(6) 0.3913(3) 0.040 Uani 1 1 d . . .
O45 O 0.2267(5) 0.0978(7) 0.6485(4) 0.058 Uani 1 1 d . . .
O46 O 0.1592(6) 0.2020(9) 0.7107(4) 0.066 Uani 1 1 d . . .
O47 O 0.0686(5) 0.2190(8) 0.6370(4) 0.065 Uani 1 1 d . . .
O48 O 0.1377(5) 0.1129(7) 0.5826(4) 0.056 Uani 1 1 d . . .
O49 O 0.3885(5) 0.7283(8) 0.3286(4) 0.061 Uani 1 1 d . . .
O50 O 0.3950(5) 0.8033(7) 0.4171(4) 0.056 Uani 1 1 d . . .
O51 O 0.2871(6) 0.8791(8) 0.4040(5) 0.068 Uani 1 1 d . . .
O52 O 0.2780(7) 0.8081(11) 0.3101(5) 0.085 Uani 1 1 d . . .
N1 N 0.4389(6) 0.3792(9) 0.6338(4) 0.048 Uani 1 1 d . . .
C1 C 0.3880(7) 0.3752(15) 0.6588(6) 0.065 Uani 1 1 d . . .
H1A H 0.3679 0.4227 0.6539 0.078 Uiso 1 1 calc R . .
H1B H 0.3665 0.3323 0.6482 0.078 Uiso 1 1 calc R . .
C2 C 0.3964(9) 0.3649(14) 0.7055(6) 0.067 Uani 1 1 d . . .
H2A H 0.4199 0.4056 0.7161 0.081 Uiso 1 1 calc R . .
H2B H 0.4138 0.3153 0.7109 0.081 Uiso 1 1 calc R . .
C3 C 0.3443(9) 0.3676(14) 0.7288(7) 0.071 Uani 1 1 d . . .
H3A H 0.3263 0.4161 0.7219 0.086 Uiso 1 1 calc R . .
H3B H 0.3216 0.3256 0.7186 0.086 Uiso 1 1 calc R . .
C4 C 0.3488(13) 0.3613(17) 0.7756(7) 0.102 Uani 1 1 d . . .
H4A H 0.3139 0.3636 0.7872 0.153 Uiso 1 1 calc R . .
H4B H 0.3701 0.4036 0.7865 0.153 Uiso 1 1 calc R . .
H4C H 0.3655 0.3128 0.7832 0.153 Uiso 1 1 calc R . .
C5 C 0.4750(9) 0.3137(12) 0.6412(7) 0.064 Uani 1 1 d . . .
H5A H 0.4828 0.3099 0.6710 0.077 Uiso 1 1 calc R . .
H5B H 0.5083 0.3243 0.6275 0.077 Uiso 1 1 calc R . .
C6 C 0.4532(9) 0.2333(13) 0.6253(8) 0.075 Uani 1 1 d . . .
H6A H 0.4178 0.2255 0.6362 0.090 Uiso 1 1 calc R . .
H6B H 0.4499 0.2348 0.5951 0.090 Uiso 1 1 calc R . .
C7 C 0.4861(11) 0.1683(17) 0.6373(10) 0.103 Uani 1 1 d . . .
H7A H 0.4857 0.1625 0.6674 0.124 Uiso 1 1 calc R . .
H7B H 0.5226 0.1790 0.6296 0.124 Uiso 1 1 calc R . .
C8 C 0.4682(13) 0.0926(15) 0.6171(10) 0.104 Uani 1 1 d . . .
H8A H 0.4919 0.0515 0.6260 0.157 Uiso 1 1 calc R . .
H8B H 0.4690 0.0976 0.5872 0.157 Uiso 1 1 calc R . .
H8C H 0.4325 0.0807 0.6253 0.157 Uiso 1 1 calc R . .
C9 C 0.4211(7) 0.3882(11) 0.5875(5) 0.047 Uani 1 1 d . . .
H9A H 0.4038 0.3404 0.5783 0.056 Uiso 1 1 calc R . .
H9B H 0.3948 0.4295 0.5854 0.056 Uiso 1 1 calc R . .
C10 C 0.4666(9) 0.4067(13) 0.5577(7) 0.071 Uani 1 1 d . . .
H10A H 0.4748 0.4618 0.5588 0.085 Uiso 1 1 calc R . .
H10B H 0.4984 0.3781 0.5662 0.085 Uiso 1 1 calc R . .
C11 C 0.4498(11) 0.3840(18) 0.5136(6) 0.095 Uani 1 1 d . . .
H11A H 0.4130 0.4002 0.5091 0.114 Uiso 1 1 calc R . .
H11B H 0.4712 0.4139 0.4945 0.114 Uiso 1 1 calc R . .
C12 C 0.4535(12) 0.3056(13) 0.5021(9) 0.090 Uani 1 1 d . . .
H12A H 0.4425 0.2997 0.4733 0.135 Uiso 1 1 calc R . .
H12B H 0.4307 0.2750 0.5193 0.135 Uiso 1 1 calc R . .
H12C H 0.4897 0.2883 0.5058 0.135 Uiso 1 1 calc R . .
C13 C 0.4692(8) 0.4544(11) 0.6479(7) 0.060 Uani 1 1 d . . .
H13A H 0.4838 0.4457 0.6759 0.072 Uiso 1 1 calc R . .
H13B H 0.4992 0.4614 0.6296 0.072 Uiso 1 1 calc R . .
C14 C 0.4388(8) 0.5272(14) 0.6482(6) 0.066 Uani 1 1 d . B .
H14A H 0.4160 0.5273 0.6723 0.079 Uiso 1 1 calc R . .
H14B H 0.4160 0.5295 0.6233 0.079 Uiso 1 1 calc R . .
C15 C 0.4739(10) 0.5984(13) 0.6499(8) 0.087 Uani 1 1 d D . .
H15A H 0.4917 0.6021 0.6234 0.105 Uiso 0.50 1 calc PR A 1
H15B H 0.5013 0.5899 0.6713 0.105 Uiso 0.50 1 calc PR A 1
H15C H 0.4516 0.6443 0.6521 0.105 Uiso 0.50 1 calc PR A 2
H15D H 0.4930 0.6022 0.6239 0.105 Uiso 0.50 1 calc PR A 2
C16A C 0.448(2) 0.6779(19) 0.6585(14) 0.096 Uiso 0.50 1 d PD B 1
H16A H 0.4217 0.6892 0.6367 0.144 Uiso 0.50 1 calc PR B 1
H16B H 0.4746 0.7177 0.6591 0.144 Uiso 0.50 1 calc PR B 1
H16C H 0.4305 0.6763 0.6850 0.144 Uiso 0.50 1 calc PR B 1
C16B C 0.5138(18) 0.597(3) 0.6863(12) 0.103 Uiso 0.50 1 d PD B 2
H16D H 0.5354 0.6430 0.6857 0.155 Uiso 0.50 1 calc PR B 2
H16E H 0.5363 0.5519 0.6841 0.155 Uiso 0.50 1 calc PR B 2
H16F H 0.4951 0.5949 0.7121 0.155 Uiso 0.50 1 calc PR B 2
N2 N 0.2467(8) 0.3711(12) 0.3143(6) 0.077 Uiso 1 1 d . . .
C17 C 0.2775(9) 0.3632(13) 0.3558(7) 0.067 Uiso 1 1 d . . .
H17A H 0.2540 0.3771 0.3783 0.080 Uiso 1 1 calc R . .
H17B H 0.3069 0.4000 0.3562 0.080 Uiso 1 1 calc R . .
C18 C 0.2999(10) 0.2819(14) 0.3643(8) 0.077 Uiso 1 1 d . . .
H18A H 0.2717 0.2472 0.3731 0.092 Uiso 1 1 calc R . .
H18B H 0.3155 0.2608 0.3393 0.092 Uiso 1 1 calc R . .
C19 C 0.3411(10) 0.2898(15) 0.3979(8) 0.080 Uiso 1 1 d D . .
H19A H 0.3254 0.3108 0.4229 0.096 Uiso 1 1 calc R . .
H19B H 0.3691 0.3248 0.3892 0.096 Uiso 1 1 calc R . .
C20 C 0.3642(19) 0.209(2) 0.4068(16) 0.198 Uiso 1 1 d D . .
H20A H 0.3914 0.2125 0.4284 0.296 Uiso 1 1 calc R . .
H20B H 0.3793 0.1884 0.3818 0.296 Uiso 1 1 calc R . .
H20C H 0.3363 0.1749 0.4159 0.296 Uiso 1 1 calc R . .
C21 C 0.2014(9) 0.3113(12) 0.3104(7) 0.075 Uiso 1 1 d . . .
H21A H 0.1860 0.3145 0.2824 0.090 Uiso 1 1 calc R . .
H21B H 0.2169 0.2598 0.3136 0.090 Uiso 1 1 calc R . .
C22 C 0.1601(11) 0.3184(17) 0.3388(9) 0.095 Uiso 1 1 d . . .
H22A H 0.1401 0.3659 0.3336 0.114 Uiso 1 1 calc R . .
H22B H 0.1744 0.3196 0.3673 0.114 Uiso 1 1 calc R . .
C23 C 0.1233(14) 0.246(2) 0.3321(12) 0.133 Uiso 1 1 d D . .
H23A H 0.1122 0.2420 0.3029 0.160 Uiso 1 1 calc R . .
H23B H 0.1429 0.1987 0.3395 0.160 Uiso 1 1 calc R . .
C24 C 0.0741(18) 0.253(4) 0.3595(16) 0.228 Uiso 1 1 d D . .
H24A H 0.0521 0.2074 0.3560 0.342 Uiso 1 1 calc R . .
H24B H 0.0539 0.2981 0.3513 0.342 Uiso 1 1 calc R . .
H24C H 0.0853 0.2576 0.3883 0.342 Uiso 1 1 calc R . .
C25 C 0.2210(10) 0.4507(15) 0.3126(8) 0.082 Uiso 1 1 d D . .
H25A H 0.2497 0.4885 0.3120 0.098 Uiso 1 1 calc R . .
H25B H 0.2031 0.4580 0.3388 0.098 Uiso 1 1 calc R . .
C26 C 0.1803(12) 0.4736(15) 0.2771(9) 0.126 Uiso 1 1 d D . .
H26A H 0.1689 0.4273 0.2620 0.152 Uiso 1 1 calc R . .
H26B H 0.1491 0.4972 0.2892 0.152 Uiso 1 1 calc R . .
C27 C 0.2059(16) 0.531(3) 0.2469(12) 0.180 Uiso 1 1 d D . .
H27A H 0.2353 0.5066 0.2327 0.216 Uiso 1 1 calc R . .
H27B H 0.2192 0.5764 0.2618 0.216 Uiso 1 1 calc R . .
C28 C 0.1604(18) 0.554(3) 0.2147(14) 0.190 Uiso 1 1 d D . .
H28A H 0.1725 0.5959 0.1974 0.285 Uiso 1 1 calc R . .
H28B H 0.1295 0.5709 0.2295 0.285 Uiso 1 1 calc R . .
H28C H 0.1512 0.5102 0.1975 0.285 Uiso 1 1 calc R . .
C29 C 0.2827(12) 0.3596(18) 0.2771(9) 0.102 Uiso 1 1 d . . .
H29A H 0.2939 0.3056 0.2769 0.122 Uiso 1 1 calc R . .
H29B H 0.2612 0.3681 0.2518 0.122 Uiso 1 1 calc R . .
C30 C 0.3322(13) 0.410(2) 0.2744(11) 0.124 Uiso 1 1 d D . .
H30A H 0.3524 0.4075 0.3006 0.149 Uiso 1 1 calc R . .
H30B H 0.3221 0.4633 0.2691 0.149 Uiso 1 1 calc R . .
C31 C 0.3675(17) 0.379(3) 0.2380(14) 0.183 Uiso 1 1 d D . .
H31A H 0.3834 0.3296 0.2457 0.219 Uiso 1 1 calc R . .
H31B H 0.3457 0.3718 0.2129 0.219 Uiso 1 1 calc R . .
C32 C 0.4116(16) 0.440(3) 0.2301(10) 0.190 Uiso 1 1 d D . .
H32A H 0.4314 0.4245 0.2061 0.285 Uiso 1 1 calc R . .
H32B H 0.4352 0.4427 0.2542 0.285 Uiso 1 1 calc R . .
H32C H 0.3956 0.4897 0.2251 0.285 Uiso 1 1 calc R . .
N3 N 0.0663(8) 0.6955(12) 0.4839(6) 0.077 Uiso 1 1 d . . .
C33 C 0.0537(9) 0.6182(14) 0.4604(6) 0.075 Uiso 1 1 d . . .
H33A H 0.0344 0.5850 0.4792 0.090 Uiso 1 1 calc R . .
H33B H 0.0296 0.6305 0.4371 0.090 Uiso 1 1 calc R . .
C34 C 0.0981(10) 0.5721(15) 0.4437(8) 0.079 Uiso 1 1 d . . .
H34A H 0.1215 0.5546 0.4664 0.094 Uiso 1 1 calc R . .
H34B H 0.1187 0.6036 0.4248 0.094 Uiso 1 1 calc R . .
C35 C 0.0737(14) 0.500(2) 0.4197(11) 0.122 Uiso 1 1 d . . .
H35A H 0.0546 0.4676 0.4391 0.146 Uiso 1 1 calc R . .
H35B H 0.0484 0.5180 0.3983 0.146 Uiso 1 1 calc R . .
C36 C 0.111(3) 0.460(4) 0.403(2) 0.258 Uiso 1 1 d . . .
H36A H 0.0953 0.4158 0.3885 0.387 Uiso 1 1 calc R . .
H36B H 0.1359 0.4425 0.4237 0.387 Uiso 1 1 calc R . .
H36C H 0.1289 0.4917 0.3827 0.387 Uiso 1 1 calc R . .
C37 C 0.1048(10) 0.6738(15) 0.5206(8) 0.077 Uiso 1 1 d . . .
H37A H 0.1360 0.6484 0.5095 0.092 Uiso 1 1 calc R . .
H37B H 0.1166 0.7210 0.5345 0.092 Uiso 1 1 calc R . .
C38 C 0.0794(11) 0.6197(18) 0.5529(7) 0.096 Uiso 1 1 d . . .
H38A H 0.0498 0.6451 0.5664 0.115 Uiso 1 1 calc R . .
H38B H 0.0667 0.5720 0.5399 0.115 Uiso 1 1 calc R . .
C39 C 0.1242(12) 0.6039(18) 0.5836(9) 0.100 Uiso 1 1 d D . .
H39A H 0.1381 0.6514 0.5960 0.120 Uiso 1 1 calc R . .
H39B H 0.1530 0.5754 0.5709 0.120 Uiso 1 1 calc R . .
C40 C 0.095(2) 0.554(3) 0.6159(15) 0.220 Uiso 1 1 d D . .
H40A H 0.1190 0.5388 0.6381 0.330 Uiso 1 1 calc R . .
H40B H 0.0807 0.5077 0.6024 0.330 Uiso 1 1 calc R . .
H40C H 0.0657 0.5830 0.6272 0.330 Uiso 1 1 calc R . .
C41 C 0.0146(11) 0.7250(16) 0.4982(8) 0.092 Uiso 1 1 d . . .
H41A H -0.0031 0.6844 0.5137 0.110 Uiso 1 1 calc R . .
H41B H -0.0079 0.7377 0.4740 0.110 Uiso 1 1 calc R . .
C42 C 0.0213(11) 0.8016(18) 0.5276(9) 0.102 Uiso 1 1 d . . .
H42A H 0.0356 0.7878 0.5551 0.122 Uiso 1 1 calc R . .
H42B H 0.0447 0.8394 0.5150 0.122 Uiso 1 1 calc R . .
C43 C -0.0335(16) 0.833(2) 0.5305(13) 0.147 Uiso 1 1 d D . .
H43A H -0.0569 0.7918 0.5401 0.177 Uiso 1 1 calc R . .
H43B H -0.0461 0.8486 0.5029 0.177 Uiso 1 1 calc R . .
C44 C -0.037(2) 0.903(3) 0.5607(14) 0.190 Uiso 1 1 d D . .
H44A H -0.0729 0.9205 0.5619 0.285 Uiso 1 1 calc R . .
H44B H -0.0145 0.9443 0.5508 0.285 Uiso 1 1 calc R . .
H44C H -0.0243 0.8874 0.5881 0.285 Uiso 1 1 calc R . .
C45 C 0.0941(11) 0.7470(16) 0.4580(8) 0.098 Uiso 1 1 d . . .
H45A H 0.1287 0.7244 0.4523 0.117 Uiso 1 1 calc R . .
H45B H 0.1005 0.7950 0.4733 0.117 Uiso 1 1 calc R . .
C46 C 0.0651(18) 0.768(2) 0.4143(11) 0.171 Uiso 1 1 d D . .
H46A H 0.0740 0.7292 0.3936 0.205 Uiso 1 1 calc R . .
H46B H 0.0267 0.7675 0.4175 0.205 Uiso 1 1 calc R . .
C47 C 0.0832(18) 0.849(2) 0.3996(12) 0.180 Uiso 1 1 d D . .
H47A H 0.1061 0.8407 0.3760 0.216 Uiso 1 1 calc R . .
H47B H 0.1058 0.8703 0.4219 0.216 Uiso 1 1 calc R . .
C48 C 0.0439(18) 0.915(3) 0.3864(15) 0.190 Uiso 1 1 d D . .
H48A H 0.0629 0.9548 0.3720 0.285 Uiso 1 1 calc R . .
H48B H 0.0281 0.9364 0.4109 0.285 Uiso 1 1 calc R . .
H48C H 0.0164 0.8939 0.3682 0.285 Uiso 1 1 calc R . .
N4 N 0.3149(10) 0.5597(16) 0.0607(7) 0.105 Uiso 1 1 d D . .
C49 C 0.2633(10) 0.5856(15) 0.0442(8) 0.082 Uiso 1 1 d . . .
H49A H 0.2679 0.6046 0.0160 0.098 Uiso 1 1 calc R . .
H49B H 0.2515 0.6291 0.0610 0.098 Uiso 1 1 calc R . .
C50 C 0.2187(12) 0.524(2) 0.0431(11) 0.111 Uiso 1 1 d . . .
H50A H 0.2217 0.4928 0.0180 0.133 Uiso 1 1 calc R . .
H50B H 0.2231 0.4899 0.0671 0.133 Uiso 1 1 calc R . .
C51 C 0.1647(14) 0.560(2) 0.0436(12) 0.127 Uiso 1 1 d D . .
H51A H 0.1390 0.5194 0.0376 0.152 Uiso 1 1 calc R . .
H51B H 0.1625 0.5964 0.0203 0.152 Uiso 1 1 calc R . .
C52 C 0.145(3) 0.605(4) 0.0830(17) 0.303 Uiso 1 1 d D . .
H52A H 0.1100 0.6271 0.0769 0.454 Uiso 1 1 calc R . .
H52B H 0.1692 0.6464 0.0901 0.454 Uiso 1 1 calc R . .
H52C H 0.1424 0.5701 0.1062 0.454 Uiso 1 1 calc R . .
C53 C 0.3139(13) 0.5463(19) 0.1087(7) 0.111 Uiso 1 1 d D . .
H53A H 0.2911 0.5018 0.1136 0.133 Uiso 1 1 calc R . .
H53B H 0.3497 0.5318 0.1179 0.133 Uiso 1 1 calc R . .
C54 C 0.297(2) 0.608(3) 0.1354(13) 0.191 Uiso 1 1 d D . .
H54A H 0.2582 0.6157 0.1330 0.229 Uiso 1 1 calc R . .
H54B H 0.3143 0.6568 0.1289 0.229 Uiso 1 1 calc R . .
C55 C 0.3135(19) 0.579(3) 0.1800(9) 0.230 Uiso 1 1 d D . .
H55A H 0.2919 0.5345 0.1879 0.276 Uiso 1 1 calc R . .
H55B H 0.3507 0.5634 0.1809 0.276 Uiso 1 1 calc R . .
C56 C 0.304(2) 0.648(3) 0.2095(14) 0.190 Uiso 1 1 d D . .
H56A H 0.3077 0.6307 0.2380 0.285 Uiso 1 1 calc R . .
H56B H 0.2689 0.6684 0.2045 0.285 Uiso 1 1 calc R . .
H56C H 0.3301 0.6876 0.2045 0.285 Uiso 1 1 calc R . .
C57 C 0.3575(15) 0.622(2) 0.0529(13) 0.139 Uiso 1 1 d . . .
H57A H 0.3608 0.6275 0.0229 0.167 Uiso 1 1 calc R . .
H57B H 0.3439 0.6714 0.0631 0.167 Uiso 1 1 calc R . .
C58 C 0.4086(13) 0.612(2) 0.0700(12) 0.146 Uiso 1 1 d D . .
H58A H 0.4192 0.5587 0.0660 0.175 Uiso 1 1 calc R . .
H58B H 0.4072 0.6214 0.0999 0.175 Uiso 1 1 calc R . .
C59 C 0.4524(15) 0.665(3) 0.0524(11) 0.180 Uiso 1 1 d D . .
H59A H 0.4381 0.7156 0.0445 0.216 Uiso 1 1 calc R . .
H59B H 0.4685 0.6414 0.0282 0.216 Uiso 1 1 calc R . .
C60 C 0.4939(13) 0.672(2) 0.0897(13) 0.190 Uiso 1 1 d D . .
H60A H 0.5238 0.7029 0.0811 0.285 Uiso 1 1 calc R . .
H60B H 0.5060 0.6215 0.0979 0.285 Uiso 1 1 calc R . .
H60C H 0.4774 0.6973 0.1129 0.285 Uiso 1 1 calc R . .
C61 C 0.3302(13) 0.4872(18) 0.0391(10) 0.118 Uiso 1 1 d . . .
H61A H 0.3043 0.4476 0.0459 0.142 Uiso 1 1 calc R . .
H61B H 0.3644 0.4705 0.0509 0.142 Uiso 1 1 calc R . .
C62 C 0.3347(17) 0.489(3) -0.0073(14) 0.166 Uiso 1 1 d D . .
H62A H 0.3269 0.5407 -0.0174 0.199 Uiso 1 1 calc R . .
H62B H 0.3085 0.4535 -0.0197 0.199 Uiso 1 1 calc R . .
C63 C 0.3911(18) 0.465(3) -0.0212(14) 0.211 Uiso 1 1 d D . .
H63A H 0.3973 0.4097 -0.0159 0.253 Uiso 1 1 calc R . .
H63B H 0.4184 0.4945 -0.0064 0.253 Uiso 1 1 calc R . .
C64 C 0.391(2) 0.482(3) -0.0689(14) 0.190 Uiso 1 1 d D . .
H64A H 0.4261 0.4709 -0.0795 0.285 Uiso 1 1 calc R . .
H64B H 0.3831 0.5361 -0.0735 0.285 Uiso 1 1 calc R . .
H64C H 0.3651 0.4505 -0.0831 0.285 Uiso 1 1 calc R . .
N5 N 0.1685(11) 0.5579(17) 0.7502(9) 0.121 Uiso 1 1 d D . .
C65 C 0.1896(16) 0.547(2) 0.7917(10) 0.141 Uiso 1 1 d . . .
H65A H 0.2151 0.5881 0.7973 0.169 Uiso 1 1 calc R . .
H65B H 0.1604 0.5542 0.8107 0.169 Uiso 1 1 calc R . .
C66 C 0.2144(16) 0.477(2) 0.8026(10) 0.142 Uiso 1 1 d D D .
H66A H 0.2480 0.4718 0.7884 0.170 Uiso 1 1 calc R . .
H66B H 0.1917 0.4332 0.7952 0.170 Uiso 1 1 calc R . .
C67 C 0.2240(18) 0.481(3) 0.8507(10) 0.180 Uiso 1 1 d D . .
H67A H 0.2558 0.4497 0.8542 0.216 Uiso 0.50 1 calc PR C 1
H67B H 0.2366 0.5345 0.8540 0.216 Uiso 0.50 1 calc PR C 1
H67C H 0.2335 0.5345 0.8580 0.216 Uiso 0.50 1 calc PR C 2
H67D H 0.1905 0.4699 0.8641 0.216 Uiso 0.50 1 calc PR C 2
C68A C 0.197(2) 0.468(4) 0.8932(15) 0.109 Uiso 0.50 1 d PD D 1
H68A H 0.2159 0.4963 0.9148 0.164 Uiso 0.50 1 calc PR D 1
H68B H 0.1972 0.4136 0.8998 0.164 Uiso 0.50 1 calc PR D 1
H68C H 0.1605 0.4862 0.8914 0.164 Uiso 0.50 1 calc PR D 1
C68B C 0.267(3) 0.427(5) 0.869(3) 0.187 Uiso 0.50 1 d PD D 2
H68D H 0.2712 0.4366 0.8989 0.280 Uiso 0.50 1 calc PR D 2
H68E H 0.3005 0.4368 0.8561 0.280 Uiso 0.50 1 calc PR D 2
H68F H 0.2568 0.3739 0.8648 0.280 Uiso 0.50 1 calc PR D 2
C69 C 0.1269(12) 0.4998(16) 0.7391(10) 0.114 Uiso 1 1 d D . .
H69A H 0.1440 0.4494 0.7375 0.137 Uiso 1 1 calc R . .
H69B H 0.1131 0.5121 0.7113 0.137 Uiso 1 1 calc R . .
C70 C 0.0787(15) 0.492(3) 0.7681(13) 0.173 Uiso 1 1 d D . .
H70A H 0.0599 0.5409 0.7692 0.207 Uiso 1 1 calc R . .
H70B H 0.0916 0.4793 0.7962 0.207 Uiso 1 1 calc R . .
C71 C 0.0392(18) 0.427(3) 0.7527(14) 0.180 Uiso 1 1 d D . .
H71A H 0.0592 0.3829 0.7422 0.216 Uiso 1 1 calc R . .
H71B H 0.0167 0.4467 0.7300 0.216 Uiso 1 1 calc R . .
C72 C 0.0037(19) 0.400(3) 0.7896(14) 0.190 Uiso 1 1 d D . .
H72A H -0.0211 0.3612 0.7798 0.285 Uiso 1 1 calc R . .
H72B H -0.0155 0.4438 0.8002 0.285 Uiso 1 1 calc R . .
H72C H 0.0261 0.3785 0.8116 0.285 Uiso 1 1 calc R . .
C73 C 0.2087(12) 0.5430(16) 0.7142(11) 0.138 Uiso 1 1 d D . .
H73A H 0.2202 0.4892 0.7159 0.166 Uiso 1 1 calc R . .
H73B H 0.1895 0.5494 0.6876 0.166 Uiso 1 1 calc R . .
C74 C 0.2585(14) 0.595(2) 0.7138(13) 0.156 Uiso 1 1 d D . .
H74A H 0.2790 0.5864 0.7396 0.187 Uiso 1 1 calc R . .
H74B H 0.2473 0.6488 0.7133 0.187 Uiso 1 1 calc R . .
C75 C 0.2950(18) 0.580(3) 0.6763(12) 0.180 Uiso 1 1 d D . .
H75A H 0.3296 0.6037 0.6814 0.216 Uiso 1 1 calc R . .
H75B H 0.3002 0.5242 0.6727 0.216 Uiso 1 1 calc R . .
C76 C 0.268(2) 0.614(3) 0.6371(15) 0.209 Uiso 1 1 d D . .
H76A H 0.2893 0.6022 0.6132 0.313 Uiso 1 1 calc R . .
H76B H 0.2660 0.6699 0.6401 0.313 Uiso 1 1 calc R . .
H76C H 0.2332 0.5930 0.6333 0.313 Uiso 1 1 calc R . .
C77 C 0.1459(19) 0.641(2) 0.7451(13) 0.180 Uiso 1 1 d D . .
H77A H 0.1732 0.6778 0.7543 0.216 Uiso 1 1 calc R . .
H77B H 0.1159 0.6467 0.7636 0.216 Uiso 1 1 calc R . .
C78 C 0.1271(19) 0.6632(17) 0.7002(13) 0.180 Uiso 1 1 d D . .
H78A H 0.1004 0.6263 0.6902 0.216 Uiso 1 1 calc R . .
H78B H 0.1571 0.6611 0.6816 0.216 Uiso 1 1 calc R . .
C79 C 0.1030(19) 0.746(2) 0.6998(14) 0.180 Uiso 1 1 d D . .
H79A H 0.1309 0.7843 0.7058 0.216 Uiso 1 1 calc R . .
H79B H 0.0763 0.7508 0.7211 0.216 Uiso 1 1 calc R . .
C80 C 0.0770(19) 0.763(3) 0.6555(13) 0.190 Uiso 1 1 d D . .
H80A H 0.0703 0.8173 0.6524 0.285 Uiso 1 1 calc R . .
H80B H 0.0439 0.7346 0.6527 0.285 Uiso 1 1 calc R . .
H80C H 0.1008 0.7456 0.6342 0.285 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
Tb1 O3 2.358(11) . ?
Tb1 O1 2.379(10) . ?
Tb1 O6 2.380(10) . ?
Tb1 O5 2.381(10) . ?
Tb1 O7 2.405(11) . ?
Tb1 O4 2.410(10) . ?
Tb1 O2 2.447(10) . ?
Tb1 O8 2.450(10) . ?
Mo1 O9 1.708(11) . ?
Mo1 O1 1.719(10) . ?
Mo1 O16 1.886(12) . ?
Mo1 O10 1.998(11) . ?
Mo1 O34 2.219(11) . ?
Mo1 O17 2.308(11) . ?
Mo1 Mo4 3.212(2) . ?
Mo2 O2 1.704(9) . ?
Mo2 O11 1.729(11) . ?
Mo2 O12 1.939(11) . ?
Mo2 O10 1.965(10) . ?
Mo2 O17 2.197(10) . ?
Mo2 O35 2.281(10) . ?
Mo3 O13 1.675(12) . ?
Mo3 O3 1.761(10) . ?
Mo3 O14 1.879(12) . ?
Mo3 O12 2.007(11) . ?
Mo3 O32 2.221(11) . ?
Mo3 O17 2.310(11) . ?
Mo4 O15 1.685(12) . ?
Mo4 O4 1.743(10) . ?
Mo4 O14 1.902(14) . ?
Mo4 O16 1.903(12) . ?
Mo4 O33 2.174(11) . ?
Mo4 O17 2.382(10) . ?
Mo5 O18 1.695(12) . ?
Mo5 O5 1.733(10) . ?
Mo5 O19 1.876(11) . ?
Mo5 O25 2.028(11) . ?
Mo5 O37 2.228(12) . ?
Mo5 O26 2.324(10) . ?
Mo6 O20 1.683(11) . ?
Mo6 O6 1.753(10) . ?
Mo6 O19 1.901(12) . ?
Mo6 O21 1.909(13) . ?
Mo6 O38 2.177(11) . ?
Mo6 O26 2.397(10) . ?
Mo6 Mo7 3.215(2) . ?
Mo7 O22 1.675(13) . ?
Mo7 O7 1.732(10) . ?
Mo7 O21 1.895(12) . ?
Mo7 O23 1.995(12) . ?
Mo7 O39 2.237(11) . ?
Mo7 O26 2.304(10) . ?
Mo7 Mo8 3.2183(19) . ?
Mo8 O8 1.723(9) . ?
Mo8 O24 1.724(11) . ?
Mo8 O23 1.932(11) . ?
Mo8 O25 1.943(12) . ?
Mo8 O26 2.173(10) . ?
Mo8 O44 2.255(10) . ?
Mo9 O45 1.680(12) . ?
Mo9 O27 1.684(12) . ?
Mo9 O28 1.881(12) . ?
Mo9 O34 2.012(12) . ?
Mo9 O10 2.353(11) . ?
Mo9 O35 2.362(13) . ?
Mo10 O46 1.694(14) . ?
Mo10 O29 1.719(13) . ?
Mo10 O30 1.925(14) . ?
Mo10 O28 1.929(13) . ?
Mo10 O11 2.389(12) . ?
Mo10 O35 2.476(11) . ?
Mo11 O31 1.647(18) . ?
Mo11 O47 1.664(13) . ?
Mo11 O30 1.913(13) . ?
Mo11 O32 2.010(12) . ?
Mo11 O12 2.333(11) . ?
Mo11 O35 2.366(13) . ?
Mo12 O48 1.674(10) . ?
Mo12 O33 1.759(12) . ?
Mo12 O34 1.987(12) . ?
Mo12 O32 1.988(13) . ?
Mo12 O35 2.109(11) . ?
Mo12 O17 2.303(10) . ?
Mo13 O49 1.692(13) . ?
Mo13 O36 1.721(13) . ?
Mo13 O43 1.852(13) . ?
Mo13 O37 2.036(11) . ?
Mo13 O25 2.295(12) . ?
Mo13 O44 2.360(11) . ?
Mo14 O50 1.679(12) . ?
Mo14 O38 1.760(11) . ?
Mo14 O39 1.976(11) . ?
Mo14 O37 1.987(12) . ?
Mo14 O44 2.131(11) . ?
Mo14 O26 2.290(9) . ?
Mo14 Mo15 3.213(2) . ?
Mo15 O40 1.672(14) . ?
Mo15 O51 1.683(13) . ?
Mo15 O41 1.873(15) . ?
Mo15 O39 2.018(12) . ?
Mo15 O44 2.351(11) . ?
Mo15 O23 2.353(11) . ?
Mo16 O42 1.698(16) . ?
Mo16 O52 1.728(18) . ?
Mo16 O41 1.919(15) . ?
Mo16 O43 1.956(14) . ?
Mo16 O24 2.399(13) . ?
Mo16 O44 2.503(11) . ?
N1 C5 1.46(2) . ?
N1 C1 1.52(2) . ?
N1 C9 1.55(2) . ?
N1 C13 1.56(2) . ?
C1 C2 1.51(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.52(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.50(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.56(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.43(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.52(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.54(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.51(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.40(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.47(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.51(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16B 1.516(19) . ?
C15 C16A 1.544(19) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
N2 C25 1.51(3) . ?
N2 C29 1.52(3) . ?
N2 C17 1.52(3) . ?
N2 C21 1.53(3) . ?
C17 C18 1.53(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.48(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.530(19) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.40(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.56(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.535(19) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.555(18) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.532(19) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.569(19) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.51(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.566(19) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.543(19) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N3 C45 1.41(3) . ?
N3 C41 1.47(3) . ?
N3 C37 1.54(3) . ?
N3 C33 1.56(3) . ?
C33 C34 1.48(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.57(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.29(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.54(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.50(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.550(19) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.62(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.48(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.549(19) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.60(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.546(19) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.547(19) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
N4 C49 1.45(3) . ?
N4 C61 1.48(4) . ?
N4 C57 1.54(4) . ?
N4 C53 1.551(18) . ?
C49 C50 1.54(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.49(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.57(2) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.44(5) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.562(19) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.537(19) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.39(4) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.538(19) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.567(19) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.49(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.546(19) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.555(19) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
N5 C65 1.43(4) . ?
N5 C69 1.48(4) . ?
N5 C77 1.545(19) . ?
N5 C73 1.568(18) . ?
C65 C66 1.39(5) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.554(19) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68B 1.54(2) . ?
C67 C68A 1.551(19) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C67 H67D 0.9700 . ?
C68A H68A 0.9600 . ?
C68A H68B 0.9600 . ?
C68A H68C 0.9600 . ?
C68B H68D 0.9600 . ?
C68B H68E 0.9600 . ?
C68B H68F 0.9600 . ?
C69 C70 1.545(19) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.562(19) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.564(19) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.533(19) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.547(19) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.528(19) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.548(19) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.550(19) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.570(19) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 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
O3 Tb1 O1 113.5(4) . . ?
O3 Tb1 O6 136.7(4) . . ?
O1 Tb1 O6 82.6(4) . . ?
O3 Tb1 O5 145.8(3) . . ?
O1 Tb1 O5 78.9(3) . . ?
O6 Tb1 O5 74.3(4) . . ?
O3 Tb1 O7 73.7(3) . . ?
O1 Tb1 O7 147.5(4) . . ?
O6 Tb1 O7 73.2(3) . . ?
O5 Tb1 O7 113.6(3) . . ?
O3 Tb1 O4 74.3(4) . . ?
O1 Tb1 O4 72.4(4) . . ?
O6 Tb1 O4 147.2(4) . . ?
O5 Tb1 O4 80.2(3) . . ?
O7 Tb1 O4 137.4(4) . . ?
O3 Tb1 O2 72.2(4) . . ?
O1 Tb1 O2 72.4(3) . . ?
O6 Tb1 O2 75.7(4) . . ?
O5 Tb1 O2 140.6(4) . . ?
O7 Tb1 O2 80.8(3) . . ?
O4 Tb1 O2 114.8(3) . . ?
O3 Tb1 O8 79.2(3) . . ?
O1 Tb1 O8 139.6(3) . . ?
O6 Tb1 O8 115.1(3) . . ?
O5 Tb1 O8 72.4(3) . . ?
O7 Tb1 O8 71.8(3) . . ?
O4 Tb1 O8 75.2(3) . . ?
O2 Tb1 O8 144.9(3) . . ?
O9 Mo1 O1 107.5(5) . . ?
O9 Mo1 O16 103.0(5) . . ?
O1 Mo1 O16 98.4(5) . . ?
O9 Mo1 O10 99.3(5) . . ?
O1 Mo1 O10 94.4(5) . . ?
O16 Mo1 O10 149.5(5) . . ?
O9 Mo1 O34 93.0(5) . . ?
O1 Mo1 O34 157.9(5) . . ?
O16 Mo1 O34 84.5(5) . . ?
O10 Mo1 O34 73.8(4) . . ?
O9 Mo1 O17 165.3(5) . . ?
O1 Mo1 O17 86.8(4) . . ?
O16 Mo1 O17 77.7(4) . . ?
O10 Mo1 O17 75.6(4) . . ?
O34 Mo1 O17 72.3(4) . . ?
O9 Mo1 Mo4 135.1(4) . . ?
O1 Mo1 Mo4 84.7(4) . . ?
O16 Mo1 Mo4 32.2(4) . . ?
O10 Mo1 Mo4 123.3(3) . . ?
O34 Mo1 Mo4 86.5(3) . . ?
O17 Mo1 Mo4 47.7(3) . . ?
O2 Mo2 O11 107.3(5) . . ?
O2 Mo2 O12 98.9(5) . . ?
O11 Mo2 O12 97.4(5) . . ?
O2 Mo2 O10 98.6(5) . . ?
O11 Mo2 O10 97.9(5) . . ?
O12 Mo2 O10 152.1(5) . . ?
O2 Mo2 O17 92.8(5) . . ?
O11 Mo2 O17 159.9(5) . . ?
O12 Mo2 O17 78.7(4) . . ?
O10 Mo2 O17 78.8(4) . . ?
O2 Mo2 O35 167.5(5) . . ?
O11 Mo2 O35 85.2(5) . . ?
O12 Mo2 O35 78.5(5) . . ?
O10 Mo2 O35 79.6(5) . . ?
O17 Mo2 O35 74.7(4) . . ?
O13 Mo3 O3 104.7(6) . . ?
O13 Mo3 O14 104.3(6) . . ?
O3 Mo3 O14 99.0(5) . . ?
O13 Mo3 O12 100.5(5) . . ?
O3 Mo3 O12 94.7(5) . . ?
O14 Mo3 O12 147.6(5) . . ?
O13 Mo3 O32 94.3(5) . . ?
O3 Mo3 O32 159.1(5) . . ?
O14 Mo3 O32 84.6(5) . . ?
O12 Mo3 O32 72.9(4) . . ?
O13 Mo3 O17 167.3(5) . . ?
O3 Mo3 O17 87.6(4) . . ?
O14 Mo3 O17 76.6(5) . . ?
O12 Mo3 O17 74.7(4) . . ?
O32 Mo3 O17 73.1(4) . . ?
O15 Mo4 O4 105.9(5) . . ?
O15 Mo4 O14 103.6(6) . . ?
O4 Mo4 O14 95.5(5) . . ?
O15 Mo4 O16 102.9(6) . . ?
O4 Mo4 O16 95.4(5) . . ?
O14 Mo4 O16 147.3(5) . . ?
O15 Mo4 O33 96.3(5) . . ?
O4 Mo4 O33 157.8(5) . . ?
O14 Mo4 O33 78.8(5) . . ?
O16 Mo4 O33 79.5(5) . . ?
O15 Mo4 O17 167.2(5) . . ?
O4 Mo4 O17 86.9(4) . . ?
O14 Mo4 O17 74.4(4) . . ?
O16 Mo4 O17 75.5(4) . . ?
O33 Mo4 O17 70.9(4) . . ?
O15 Mo4 Mo1 134.6(5) . . ?
O4 Mo4 Mo1 82.6(4) . . ?
O14 Mo4 Mo1 120.2(3) . . ?
O16 Mo4 Mo1 31.9(4) . . ?
O33 Mo4 Mo1 81.9(3) . . ?
O17 Mo4 Mo1 45.8(3) . . ?
O18 Mo5 O5 106.6(6) . . ?
O18 Mo5 O19 104.6(6) . . ?
O5 Mo5 O19 99.3(5) . . ?
O18 Mo5 O25 99.4(6) . . ?
O5 Mo5 O25 94.8(5) . . ?
O19 Mo5 O25 147.3(5) . . ?
O18 Mo5 O37 92.4(5) . . ?
O5 Mo5 O37 159.0(4) . . ?
O19 Mo5 O37 84.0(5) . . ?
O25 Mo5 O37 73.0(4) . . ?
O18 Mo5 O26 165.0(5) . . ?
O5 Mo5 O26 87.6(4) . . ?
O19 Mo5 O26 76.9(4) . . ?
O25 Mo5 O26 74.3(4) . . ?
O37 Mo5 O26 72.8(4) . . ?
O20 Mo6 O6 105.1(6) . . ?
O20 Mo6 O19 102.9(6) . . ?
O6 Mo6 O19 96.2(5) . . ?
O20 Mo6 O21 103.4(6) . . ?
O6 Mo6 O21 95.9(5) . . ?
O19 Mo6 O21 147.0(5) . . ?
O20 Mo6 O38 97.2(6) . . ?
O6 Mo6 O38 157.7(4) . . ?
O19 Mo6 O38 78.7(5) . . ?
O21 Mo6 O38 78.5(5) . . ?
O20 Mo6 O26 167.6(5) . . ?
O6 Mo6 O26 87.3(4) . . ?
O19 Mo6 O26 74.6(4) . . ?
O21 Mo6 O26 75.4(4) . . ?
O38 Mo6 O26 70.4(4) . . ?
O20 Mo6 Mo7 135.3(5) . . ?
O6 Mo6 Mo7 82.7(3) . . ?
O19 Mo6 Mo7 120.3(3) . . ?
O21 Mo6 Mo7 32.2(3) . . ?
O38 Mo6 Mo7 81.3(3) . . ?
O26 Mo6 Mo7 45.7(2) . . ?
O22 Mo7 O7 104.6(6) . . ?
O22 Mo7 O21 103.3(6) . . ?
O7 Mo7 O21 98.9(5) . . ?
O22 Mo7 O23 100.6(6) . . ?
O7 Mo7 O23 95.3(5) . . ?
O21 Mo7 O23 148.0(5) . . ?
O22 Mo7 O39 94.7(5) . . ?
O7 Mo7 O39 159.0(5) . . ?
O21 Mo7 O39 84.5(5) . . ?
O23 Mo7 O39 72.6(4) . . ?
O22 Mo7 O26 166.6(5) . . ?
O7 Mo7 O26 88.2(4) . . ?
O21 Mo7 O26 78.0(4) . . ?
O23 Mo7 O26 73.9(4) . . ?
O39 Mo7 O26 72.1(4) . . ?
O22 Mo7 Mo6 135.5(5) . . ?
O7 Mo7 Mo6 85.3(3) . . ?
O21 Mo7 Mo6 32.4(4) . . ?
O23 Mo7 Mo6 122.0(3) . . ?
O39 Mo7 Mo6 86.9(3) . . ?
O26 Mo7 Mo6 48.1(3) . . ?
O22 Mo7 Mo8 134.5(5) . . ?
O7 Mo7 Mo8 81.5(3) . . ?
O21 Mo7 Mo8 120.5(4) . . ?
O23 Mo7 Mo8 34.3(3) . . ?
O39 Mo7 Mo8 79.0(3) . . ?
O26 Mo7 Mo8 42.4(3) . . ?
Mo6 Mo7 Mo8 89.48(5) . . ?
O8 Mo8 O24 106.9(5) . . ?
O8 Mo8 O23 98.7(5) . . ?
O24 Mo8 O23 98.1(6) . . ?
O8 Mo8 O25 100.4(5) . . ?
O24 Mo8 O25 96.5(6) . . ?
O23 Mo8 O25 151.4(5) . . ?
O8 Mo8 O26 93.3(4) . . ?
O24 Mo8 O26 159.8(5) . . ?
O23 Mo8 O26 78.2(4) . . ?
O25 Mo8 O26 79.5(4) . . ?
O8 Mo8 O44 168.4(4) . . ?
O24 Mo8 O44 84.7(5) . . ?
O23 Mo8 O44 79.3(4) . . ?
O25 Mo8 O44 77.7(5) . . ?
O26 Mo8 O44 75.1(4) . . ?
O8 Mo8 Mo7 86.2(3) . . ?
O24 Mo8 Mo7 133.7(5) . . ?
O23 Mo8 Mo7 35.6(4) . . ?
O25 Mo8 Mo7 125.2(3) . . ?
O26 Mo8 Mo7 45.7(3) . . ?
O44 Mo8 Mo7 85.7(3) . . ?
O45 Mo9 O27 105.2(6) . . ?
O45 Mo9 O28 102.1(6) . . ?
O27 Mo9 O28 102.7(6) . . ?
O45 Mo9 O34 96.6(5) . . ?
O27 Mo9 O34 100.0(6) . . ?
O28 Mo9 O34 145.5(5) . . ?
O45 Mo9 O10 162.6(5) . . ?
O27 Mo9 O10 89.0(5) . . ?
O28 Mo9 O10 84.1(5) . . ?
O34 Mo9 O10 70.6(4) . . ?
O45 Mo9 O35 94.5(5) . . ?
O27 Mo9 O35 159.7(5) . . ?
O28 Mo9 O35 77.3(5) . . ?
O34 Mo9 O35 72.5(5) . . ?
O10 Mo9 O35 70.7(4) . . ?
O46 Mo10 O29 105.0(6) . . ?
O46 Mo10 O30 99.5(6) . . ?
O29 Mo10 O30 102.6(6) . . ?
O46 Mo10 O28 99.1(6) . . ?
O29 Mo10 O28 101.4(6) . . ?
O30 Mo10 O28 144.5(5) . . ?
O46 Mo10 O11 164.0(5) . . ?
O29 Mo10 O11 91.1(5) . . ?
O30 Mo10 O11 76.6(5) . . ?
O28 Mo10 O11 77.1(5) . . ?
O46 Mo10 O35 95.3(5) . . ?
O29 Mo10 O35 159.7(5) . . ?
O30 Mo10 O35 74.8(5) . . ?
O28 Mo10 O35 73.7(5) . . ?
O11 Mo10 O35 68.7(4) . . ?
O31 Mo11 O47 103.6(7) . . ?
O31 Mo11 O30 101.9(6) . . ?
O47 Mo11 O30 104.2(6) . . ?
O31 Mo11 O32 100.3(6) . . ?
O47 Mo11 O32 95.3(6) . . ?
O30 Mo11 O32 145.9(5) . . ?
O31 Mo11 O12 90.4(6) . . ?
O47 Mo11 O12 161.8(6) . . ?
O30 Mo11 O12 83.9(5) . . ?
O32 Mo11 O12 70.4(4) . . ?
O31 Mo11 O35 160.0(6) . . ?
O47 Mo11 O35 95.8(6) . . ?
O30 Mo11 O35 77.7(5) . . ?
O32 Mo11 O35 72.7(4) . . ?
O12 Mo11 O35 69.6(4) . . ?
O48 Mo12 O33 104.0(6) . . ?
O48 Mo12 O34 101.4(6) . . ?
O33 Mo12 O34 95.3(6) . . ?
O48 Mo12 O32 103.1(6) . . ?
O33 Mo12 O32 96.5(5) . . ?
O34 Mo12 O32 149.4(5) . . ?
O48 Mo12 O35 100.0(5) . . ?
O33 Mo12 O35 156.0(5) . . ?
O34 Mo12 O35 78.8(5) . . ?
O32 Mo12 O35 79.0(5) . . ?
O48 Mo12 O17 175.7(5) . . ?
O33 Mo12 O17 80.1(4) . . ?
O34 Mo12 O17 76.7(4) . . ?
O32 Mo12 O17 77.6(4) . . ?
O35 Mo12 O17 75.9(4) . . ?
O49 Mo13 O36 106.5(6) . . ?
O49 Mo13 O43 100.8(7) . . ?
O36 Mo13 O43 102.1(7) . . ?
O49 Mo13 O37 96.7(6) . . ?
O36 Mo13 O37 100.0(6) . . ?
O43 Mo13 O37 146.4(5) . . ?
O49 Mo13 O25 161.1(6) . . ?
O36 Mo13 O25 90.3(5) . . ?
O43 Mo13 O25 83.5(5) . . ?
O37 Mo13 O25 71.4(4) . . ?
O49 Mo13 O44 93.5(5) . . ?
O36 Mo13 O44 159.5(5) . . ?
O43 Mo13 O44 77.8(5) . . ?
O37 Mo13 O44 72.7(4) . . ?
O25 Mo13 O44 69.3(4) . . ?
O50 Mo14 O38 104.1(6) . . ?
O50 Mo14 O39 101.0(6) . . ?
O38 Mo14 O39 95.3(5) . . ?
O50 Mo14 O37 102.4(6) . . ?
O38 Mo14 O37 96.2(5) . . ?
O39 Mo14 O37 150.4(5) . . ?
O50 Mo14 O44 100.4(5) . . ?
O38 Mo14 O44 155.5(5) . . ?
O39 Mo14 O44 79.3(5) . . ?
O37 Mo14 O44 78.9(4) . . ?
O50 Mo14 O26 175.4(5) . . ?
O38 Mo14 O26 80.3(4) . . ?
O39 Mo14 O26 77.2(4) . . ?
O37 Mo14 O26 78.0(4) . . ?
O44 Mo14 O26 75.2(4) . . ?
O50 Mo14 Mo15 89.1(5) . . ?
O38 Mo14 Mo15 132.2(4) . . ?
O39 Mo14 Mo15 36.9(4) . . ?
O37 Mo14 Mo15 125.9(3) . . ?
O44 Mo14 Mo15 47.0(3) . . ?
O26 Mo14 Mo15 87.0(3) . . ?
O40 Mo15 O51 105.1(7) . . ?
O40 Mo15 O41 102.4(7) . . ?
O51 Mo15 O41 102.9(7) . . ?
O40 Mo15 O39 99.5(6) . . ?
O51 Mo15 O39 96.5(6) . . ?
O41 Mo15 O39 145.7(5) . . ?
O40 Mo15 O44 158.4(5) . . ?
O51 Mo15 O44 96.0(5) . . ?
O41 Mo15 O44 76.7(5) . . ?
O39 Mo15 O44 73.4(4) . . ?
O40 Mo15 O23 88.8(5) . . ?
O51 Mo15 O23 162.1(5) . . ?
O41 Mo15 O23 84.6(5) . . ?
O39 Mo15 O23 69.7(4) . . ?
O44 Mo15 O23 69.6(3) . . ?
O40 Mo15 Mo14 135.4(5) . . ?
O51 Mo15 Mo14 84.3(5) . . ?
O41 Mo15 Mo14 118.1(4) . . ?
O39 Mo15 Mo14 36.0(3) . . ?
O44 Mo15 Mo14 41.5(3) . . ?
O23 Mo15 Mo14 77.8(3) . . ?
O42 Mo16 O52 105.8(9) . . ?
O42 Mo16 O41 104.1(7) . . ?
O52 Mo16 O41 99.0(7) . . ?
O42 Mo16 O43 103.0(8) . . ?
O52 Mo16 O43 99.3(7) . . ?
O41 Mo16 O43 141.6(5) . . ?
O42 Mo16 O24 91.2(8) . . ?
O52 Mo16 O24 163.0(6) . . ?
O41 Mo16 O24 76.5(5) . . ?
O43 Mo16 O24 76.3(5) . . ?
O42 Mo16 O44 158.3(7) . . ?
O52 Mo16 O44 95.9(6) . . ?
O41 Mo16 O44 72.1(5) . . ?
O43 Mo16 O44 72.5(4) . . ?
O24 Mo16 O44 67.1(4) . . ?
Mo1 O1 Tb1 134.2(6) . . ?
Mo2 O2 Tb1 127.4(5) . . ?
Mo3 O3 Tb1 132.3(6) . . ?
Mo4 O4 Tb1 132.8(5) . . ?
Mo5 O5 Tb1 133.1(5) . . ?
Mo6 O6 Tb1 132.9(5) . . ?
Mo7 O7 Tb1 132.2(5) . . ?
Mo8 O8 Tb1 126.8(5) . . ?
Mo2 O10 Mo1 109.0(5) . . ?
Mo2 O10 Mo9 108.4(5) . . ?
Mo1 O10 Mo9 101.5(4) . . ?
Mo2 O11 Mo10 113.1(6) . . ?
Mo2 O12 Mo3 109.5(5) . . ?
Mo2 O12 Mo11 110.4(5) . . ?
Mo3 O12 Mo11 102.1(5) . . ?
Mo3 O14 Mo4 117.5(6) . . ?
Mo1 O16 Mo4 116.0(6) . . ?
Mo2 O17 Mo12 102.9(4) . . ?
Mo2 O17 Mo1 91.5(4) . . ?
Mo12 O17 Mo1 97.6(4) . . ?
Mo2 O17 Mo3 91.2(4) . . ?
Mo12 O17 Mo3 96.8(4) . . ?
Mo1 O17 Mo3 164.3(5) . . ?
Mo2 O17 Mo4 165.3(5) . . ?
Mo12 O17 Mo4 91.8(3) . . ?
Mo1 O17 Mo4 86.4(3) . . ?
Mo3 O17 Mo4 87.0(4) . . ?
Mo5 O19 Mo6 117.3(6) . . ?
Mo7 O21 Mo6 115.4(6) . . ?
Mo8 O23 Mo7 110.1(5) . . ?
Mo8 O23 Mo15 109.1(5) . . ?
Mo7 O23 Mo15 103.0(5) . . ?
Mo8 O24 Mo16 114.3(6) . . ?
Mo8 O25 Mo5 108.5(6) . . ?
Mo8 O25 Mo13 111.3(5) . . ?
Mo5 O25 Mo13 102.3(5) . . ?
Mo8 O26 Mo14 103.6(4) . . ?
Mo8 O26 Mo7 91.9(4) . . ?
Mo14 O26 Mo7 97.8(4) . . ?
Mo8 O26 Mo5 91.5(4) . . ?
Mo14 O26 Mo5 96.9(4) . . ?
Mo7 O26 Mo5 163.7(5) . . ?
Mo8 O26 Mo6 164.5(5) . . ?
Mo14 O26 Mo6 91.9(3) . . ?
Mo7 O26 Mo6 86.3(3) . . ?
Mo5 O26 Mo6 86.2(3) . . ?
Mo9 O28 Mo10 117.8(6) . . ?
Mo11 O30 Mo10 116.3(7) . . ?
Mo12 O32 Mo11 107.8(5) . . ?
Mo12 O32 Mo3 110.0(5) . . ?
Mo11 O32 Mo3 106.0(5) . . ?
Mo12 O33 Mo4 117.2(5) . . ?
Mo12 O34 Mo9 107.9(6) . . ?
Mo12 O34 Mo1 111.0(5) . . ?
Mo9 O34 Mo1 105.8(5) . . ?
Mo12 O35 Mo2 106.5(4) . . ?
Mo12 O35 Mo9 92.4(5) . . ?
Mo2 O35 Mo9 98.2(4) . . ?
Mo12 O35 Mo11 92.2(4) . . ?
Mo2 O35 Mo11 98.2(5) . . ?
Mo9 O35 Mo11 160.9(5) . . ?
Mo12 O35 Mo10 160.4(5) . . ?
Mo2 O35 Mo10 93.1(4) . . ?
Mo9 O35 Mo10 84.8(3) . . ?
Mo11 O35 Mo10 84.6(4) . . ?
Mo14 O37 Mo13 108.0(5) . . ?
Mo14 O37 Mo5 109.9(5) . . ?
Mo13 O37 Mo5 104.4(5) . . ?
Mo14 O38 Mo6 117.4(5) . . ?
Mo14 O39 Mo15 107.1(6) . . ?
Mo14 O39 Mo7 110.3(5) . . ?
Mo15 O39 Mo7 106.4(5) . . ?
Mo15 O41 Mo16 119.6(7) . . ?
Mo13 O43 Mo16 118.2(8) . . ?
Mo14 O44 Mo8 106.2(4) . . ?
Mo14 O44 Mo15 91.5(4) . . ?
Mo8 O44 Mo15 98.9(4) . . ?
Mo14 O44 Mo13 92.7(4) . . ?
Mo8 O44 Mo13 98.8(4) . . ?
Mo15 O44 Mo13 159.9(5) . . ?
Mo14 O44 Mo16 159.9(5) . . ?
Mo8 O44 Mo16 94.0(4) . . ?
Mo15 O44 Mo16 84.9(3) . . ?
Mo13 O44 Mo16 84.4(3) . . ?
C5 N1 C1 113.9(16) . . ?
C5 N1 C9 113.3(15) . . ?
C1 N1 C9 106.4(13) . . ?
C5 N1 C13 107.4(14) . . ?
C1 N1 C13 107.1(15) . . ?
C9 N1 C13 108.7(14) . . ?
C2 C1 N1 115.2(16) . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
N1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 C3 112.4(18) . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 116(2) . . ?
C4 C3 H3A 108.2 . . ?
C2 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C2 C3 H3B 108.2 . . ?
H3A C3 H3B 107.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 114.9(17) . . ?
N1 C5 H5A 108.5 . . ?
C6 C5 H5A 108.5 . . ?
N1 C5 H5B 108.5 . . ?
C6 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C7 C6 C5 114(2) . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 C8 113(3) . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 114.5(15) . . ?
C10 C9 H9A 108.6 . . ?
N1 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
N1 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C9 109(2) . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 118(2) . . ?
C12 C11 H11A 107.8 . . ?
C10 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
C10 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 117.4(17) . . ?
C14 C13 H13A 107.9 . . ?
N1 C13 H13A 107.9 . . ?
C14 C13 H13B 107.9 . . ?
N1 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C13 C14 C15 113.0(18) . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C16B 113(3) . . ?
C14 C15 C16A 118(3) . . ?
C16B C15 C16A 99(3) . . ?
C14 C15 H15A 107.7 . . ?
C16B C15 H15A 111.2 . . ?
C16A C15 H15A 107.7 . . ?
C14 C15 H15B 107.7 . . ?
C16B C15 H15B 8.9 . . ?
C16A C15 H15B 107.7 . . ?
H15A C15 H15B 107.1 . . ?
C14 C15 H15C 109.0 . . ?
C16B C15 H15C 109.0 . . ?
C16A C15 H15C 11.2 . . ?
H15A C15 H15C 106.9 . . ?
H15B C15 H15C 118.0 . . ?
C14 C15 H15D 109.0 . . ?
C16B C15 H15D 109.0 . . ?
C16A C15 H15D 108.2 . . ?
H15A C15 H15D 2.2 . . ?
H15B C15 H15D 104.9 . . ?
H15C C15 H15D 107.8 . . ?
C15 C16A H16A 109.5 . . ?
C15 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15 C16B H16D 109.5 . . ?
C15 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C25 N2 C29 110(2) . . ?
C25 N2 C17 108.6(18) . . ?
C29 N2 C17 111.9(19) . . ?
C25 N2 C21 106.8(18) . . ?
C29 N2 C21 107.5(19) . . ?
C17 N2 C21 111.6(18) . . ?
N2 C17 C18 114.3(19) . . ?
N2 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
N2 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C17 107(2) . . ?
C19 C18 H18A 110.3 . . ?
C17 C18 H18A 110.3 . . ?
C19 C18 H18B 110.3 . . ?
C17 C18 H18B 110.3 . . ?
H18A C18 H18B 108.6 . . ?
C18 C19 C20 108(3) . . ?
C18 C19 H19A 110.1 . . ?
C20 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 117(2) . . ?
C22 C21 H21A 108.2 . . ?
N2 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
N2 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?
C21 C22 C23 106(2) . . ?
C21 C22 H22A 110.4 . . ?
C23 C22 H22A 110.4 . . ?
C21 C22 H22B 110.4 . . ?
C23 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
C24 C23 C22 110(4) . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 122(2) . . ?
N2 C25 H25A 106.9 . . ?
C26 C25 H25A 106.9 . . ?
N2 C25 H25B 106.9 . . ?
C26 C25 H25B 106.9 . . ?
H25A C25 H25B 106.7 . . ?
C27 C26 C25 110(3) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 106(3) . . ?
C26 C27 H27A 110.6 . . ?
C28 C27 H27A 110.6 . . ?
C26 C27 H27B 110.6 . . ?
C28 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 118(3) . . ?
C30 C29 H29A 107.8 . . ?
N2 C29 H29A 107.8 . . ?
C30 C29 H29B 107.8 . . ?
N2 C29 H29B 107.8 . . ?
H29A C29 H29B 107.1 . . ?
C29 C30 C31 109(3) . . ?
C29 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C30 108(3) . . ?
C32 C31 H31A 110.0 . . ?
C30 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
C30 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C45 N3 C41 115(2) . . ?
C45 N3 C37 107.0(19) . . ?
C41 N3 C37 112.6(19) . . ?
C45 N3 C33 110.4(19) . . ?
C41 N3 C33 105.9(19) . . ?
C37 N3 C33 106.0(17) . . ?
C34 C33 N3 119(2) . . ?
C34 C33 H33A 107.5 . . ?
N3 C33 H33A 107.5 . . ?
C34 C33 H33B 107.5 . . ?
N3 C33 H33B 107.5 . . ?
H33A C33 H33B 107.0 . . ?
C33 C34 C35 108(2) . . ?
C33 C34 H34A 110.0 . . ?
C35 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
C35 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
C36 C35 C34 111(4) . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 113.4(19) . . ?
C38 C37 H37A 108.9 . . ?
N3 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
N3 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 C37 104(2) . . ?
C39 C38 H38A 111.0 . . ?
C37 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
C37 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
C38 C39 C40 100(3) . . ?
C38 C39 H39A 111.7 . . ?
C40 C39 H39A 111.7 . . ?
C38 C39 H39B 111.7 . . ?
C40 C39 H39B 111.7 . . ?
H39A C39 H39B 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 112(2) . . ?
N3 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
N3 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
C43 C42 C41 104(3) . . ?
C43 C42 H42A 110.9 . . ?
C41 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C42 C43 C44 112(3) . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 C46 116(2) . . ?
N3 C45 H45A 108.3 . . ?
C46 C45 H45A 108.3 . . ?
N3 C45 H45B 108.3 . . ?
C46 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C47 C46 C45 110(3) . . ?
C47 C46 H46A 109.7 . . ?
C45 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C46 C47 C48 124(4) . . ?
C46 C47 H47A 106.4 . . ?
C48 C47 H47A 106.4 . . ?
C46 C47 H47B 106.4 . . ?
C48 C47 H47B 106.4 . . ?
H47A C47 H47B 106.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 N4 C61 109(2) . . ?
C49 N4 C57 110(2) . . ?
C61 N4 C57 109(2) . . ?
C49 N4 C53 112(2) . . ?
C61 N4 C53 110(2) . . ?
C57 N4 C53 107(3) . . ?
N4 C49 C50 116(2) . . ?
N4 C49 H49A 108.3 . . ?
C50 C49 H49A 108.3 . . ?
N4 C49 H49B 108.3 . . ?
C50 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
C51 C50 C49 112(3) . . ?
C51 C50 H50A 109.3 . . ?
C49 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
C50 C51 C52 122(4) . . ?
C50 C51 H51A 106.9 . . ?
C52 C51 H51A 106.9 . . ?
C50 C51 H51B 106.9 . . ?
C52 C51 H51B 106.9 . . ?
H51A C51 H51B 106.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N4 119(3) . . ?
C54 C53 H53A 107.5 . . ?
N4 C53 H53A 107.5 . . ?
C54 C53 H53B 107.5 . . ?
N4 C53 H53B 107.5 . . ?
H53A C53 H53B 107.0 . . ?
C53 C54 C55 103(3) . . ?
C53 C54 H54A 111.2 . . ?
C55 C54 H54A 111.2 . . ?
C53 C54 H54B 111.2 . . ?
C55 C54 H54B 111.2 . . ?
H54A C54 H54B 109.1 . . ?
C56 C55 C54 106(4) . . ?
C56 C55 H55A 110.6 . . ?
C54 C55 H55A 110.6 . . ?
C56 C55 H55B 110.6 . . ?
C54 C55 H55B 110.6 . . ?
H55A C55 H55B 108.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N4 119(3) . . ?
C58 C57 H57A 107.6 . . ?
N4 C57 H57A 107.6 . . ?
C58 C57 H57B 107.6 . . ?
N4 C57 H57B 107.6 . . ?
H57A C57 H57B 107.0 . . ?
C57 C58 C59 116(3) . . ?
C57 C58 H58A 108.2 . . ?
C59 C58 H58A 108.2 . . ?
C57 C58 H58B 108.2 . . ?
C59 C58 H58B 108.2 . . ?
H58A C58 H58B 107.4 . . ?
C58 C59 C60 103.5(16) . . ?
C58 C59 H59A 111.1 . . ?
C60 C59 H59A 111.1 . . ?
C58 C59 H59B 111.1 . . ?
C60 C59 H59B 111.1 . . ?
H59A C59 H59B 109.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N4 C61 C62 119(3) . . ?
N4 C61 H61A 107.7 . . ?
C62 C61 H61A 107.7 . . ?
N4 C61 H61B 107.7 . . ?
C62 C61 H61B 107.7 . . ?
H61A C61 H61B 107.1 . . ?
C61 C62 C63 112(4) . . ?
C61 C62 H62A 109.2 . . ?
C63 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
C63 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C62 C63 C64 105(4) . . ?
C62 C63 H63A 110.8 . . ?
C64 C63 H63A 110.8 . . ?
C62 C63 H63B 110.8 . . ?
C64 C63 H63B 110.8 . . ?
H63A C63 H63B 108.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 N5 C69 112(3) . . ?
C65 N5 C77 110(3) . . ?
C69 N5 C77 110(3) . . ?
C65 N5 C73 116(3) . . ?
C69 N5 C73 100(2) . . ?
C77 N5 C73 108(3) . . ?
C66 C65 N5 120(3) . . ?
C66 C65 H65A 107.3 . . ?
N5 C65 H65A 107.3 . . ?
C66 C65 H65B 107.3 . . ?
N5 C65 H65B 107.3 . . ?
H65A C65 H65B 106.9 . . ?
C65 C66 C67 105(3) . . ?
C65 C66 H66A 110.7 . . ?
C67 C66 H66A 110.7 . . ?
C65 C66 H66B 110.7 . . ?
C67 C66 H66B 110.7 . . ?
H66A C66 H66B 108.8 . . ?
C68B C67 C68A 84(4) . . ?
C68B C67 C66 116(5) . . ?
C68A C67 C66 143(5) . . ?
C68B C67 H67A 17.5 . . ?
C68A C67 H67A 101.2 . . ?
C66 C67 H67A 101.2 . . ?
C68B C67 H67B 107.7 . . ?
C68A C67 H67B 101.2 . . ?
C66 C67 H67B 101.2 . . ?
H67A C67 H67B 104.5 . . ?
C68B C67 H67C 108.2 . . ?
C68A C67 H67C 92.4 . . ?
C66 C67 H67C 108.2 . . ?
H67A C67 H67C 107.7 . . ?
H67B C67 H67C 8.9 . . ?
C68B C67 H67D 108.2 . . ?
C68A C67 H67D 35.1 . . ?
C66 C67 H67D 108.2 . . ?
H67A C67 H67D 123.5 . . ?
H67B C67 H67D 115.3 . . ?
H67C C67 H67D 107.3 . . ?
C67 C68A H68A 109.5 . . ?
C67 C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C67 C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C67 C68B H68D 109.5 . . ?
C67 C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C67 C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
N5 C69 C70 118(3) . . ?
N5 C69 H69A 107.7 . . ?
C70 C69 H69A 107.7 . . ?
N5 C69 H69B 107.7 . . ?
C70 C69 H69B 107.7 . . ?
H69A C69 H69B 107.1 . . ?
C69 C70 C71 112(3) . . ?
C69 C70 H70A 109.2 . . ?
C71 C70 H70A 109.2 . . ?
C69 C70 H70B 109.2 . . ?
C71 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C70 C71 C72 110(3) . . ?
C70 C71 H71A 109.7 . . ?
C72 C71 H71A 109.7 . . ?
C70 C71 H71B 109.7 . . ?
C72 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N5 117(3) . . ?
C74 C73 H73A 108.1 . . ?
N5 C73 H73A 108.1 . . ?
C74 C73 H73B 108.1 . . ?
N5 C73 H73B 108.1 . . ?
H73A C73 H73B 107.3 . . ?
C73 C74 C75 114(3) . . ?
C73 C74 H74A 108.8 . . ?
C75 C74 H74A 108.8 . . ?
C73 C74 H74B 108.8 . . ?
C75 C74 H74B 108.8 . . ?
H74A C74 H74B 107.7 . . ?
C76 C75 C74 108(4) . . ?
C76 C75 H75A 110.0 . . ?
C74 C75 H75A 110.0 . . ?
C76 C75 H75B 110.0 . . ?
C74 C75 H75B 110.0 . . ?
H75A C75 H75B 108.4 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N5 C77 C78 115(3) . . ?
N5 C77 H77A 108.5 . . ?
C78 C77 H77A 108.5 . . ?
N5 C77 H77B 108.5 . . ?
C78 C77 H77B 108.5 . . ?
H77A C77 H77B 107.5 . . ?
C77 C78 C79 110(3) . . ?
C77 C78 H78A 109.6 . . ?
C79 C78 H78A 109.6 . . ?
C77 C78 H78B 109.6 . . ?
C79 C78 H78B 109.6 . . ?
H78A C78 H78B 108.2 . . ?
C78 C79 C80 109(3) . . ?
C78 C79 H79A 109.9 . . ?
C80 C79 H79A 109.9 . . ?
C78 C79 H79B 109.9 . . ?
C80 C79 H79B 109.9 . . ?
H79A C79 H79B 108.3 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.914
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         4.487
_refine_diff_density_min         -2.452
_refine_diff_density_rms         0.291
_chemical_properties_physical    'Moisture-sensitive, Efflorescent'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_DyMo8
_database_code_depnum_ccdc_archive 'CCDC 1446093'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_DyMo8               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         85 Report
RESPONSE: Most of the tetrabutylammonium cations could not be refined anisotropically due to the extreme disorder found in the butyl chains. The disorder was attributed to thermal libration caused by the quick loss of solvent molecules from the efflorescent crystal.
;
_vrf_CHEMW03_DyMo8               
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: This alert arises because the SQUEEZE procedure was used to model the diffuse contribution of the disordered solvent. The void volumes and electron numbers found with this procedure correspond to 8 acetonitrile molecules, which were added to the formula unit.
;
_vrf_PLAT220_DyMo8               
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        6.2 Ratio
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT222_DyMo8               
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...        7.9 Ratio
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT241_DyMo8               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C17 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT241_DyMo8_2             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C25 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT241_DyMo8_3             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C65 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT241_DyMo8_4             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C70 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT241_DyMo8_5             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C74 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT242_DyMo8               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N2 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT242_DyMo8_2             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C18 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT242_DyMo8_3             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N5 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT342_DyMo8               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04895 Ang.
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;

# Added during the CSD deposition process: Tuesday 16th of February 2016 05:30:01 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Mo16 O52 Dy, 5(C16 H36 N), 8(C2 H3 N)'
_chemical_formula_sum            'C96 H204 Dy Mo16 N13 O52'
_chemical_formula_weight         4070.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a b'

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

_cell_length_a                   17.7626(4)
_cell_length_b                   32.9141(8)
_cell_length_c                   47.7196(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     27898.8(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    13195
_cell_measurement_theta_min      3.3610
_cell_measurement_theta_max      23.1080

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2702
_exptl_crystal_size_mid          0.0970
_exptl_crystal_size_min          0.0719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             16200
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            129978
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.1165
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         28.23
_diffrn_orient_matrix_UB_11      0.0081339000
_diffrn_orient_matrix_UB_12      -0.0051694000
_diffrn_orient_matrix_UB_13      -0.0140544000
_diffrn_orient_matrix_UB_21      -0.0387885000
_diffrn_orient_matrix_UB_22      -0.0002313000
_diffrn_orient_matrix_UB_23      -0.0030931000
_diffrn_orient_matrix_UB_31      0.0015705000
_diffrn_orient_matrix_UB_32      0.0209660000
_diffrn_orient_matrix_UB_33      -0.0035022000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -53.00   11.35   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6917  107.0000   36.0000 117

#__ type_ start__ end____ width___ exp.time_
  2 omega   12.00   79.10   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292 -107.0000  -61.0000 122

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   14.40   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6917  -99.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00   62.40   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292  178.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00   95.05   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292   57.0000   90.0000 191

#__ type_ start__ end____ width___ exp.time_
  6 omega  -65.00   47.75   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6917   57.0000 -150.0000 205

#__ type_ start__ end____ width___ exp.time_
  7 omega  -10.00  102.75   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292   57.0000 -180.0000 205

#__ type_ start__ end____ width___ exp.time_
  8 omega  -48.00   28.45   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292  -57.0000  -60.0000 139

#__ type_ start__ end____ width___ exp.time_
  9 omega  -10.00  102.75   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292   57.0000  -60.0000 205

;
_reflns_number_total             31723
_reflns_number_gt                17456
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.366 0.119 0.202 232 77 ' '
2 1.134 0.119 0.702 232 77 ' '
3 0.459 0.182 0.019 267 89 ' '
4 0.041 0.182 0.519 267 89 ' '
5 0.310 0.127 0.368 18 7 ' '
6 0.190 0.127 0.868 18 7 ' '
7 0.959 0.318 0.019 267 86 ' '
8 0.541 0.318 0.519 267 85 ' '
9 0.866 0.381 0.202 232 77 ' '
10 0.634 0.381 0.702 232 77 ' '
11 0.810 0.372 0.368 18 8 ' '
12 0.690 0.372 0.868 18 7 ' '
13 0.366 0.619 0.298 232 81 ' '
14 1.134 0.619 0.798 232 82 ' '
15 0.459 0.682 0.481 267 87 ' '
16 0.041 0.682 0.981 267 86 ' '
17 0.310 0.627 0.132 18 8 ' '
18 0.190 0.627 0.632 18 7 ' '
19 0.959 0.818 0.481 267 87 ' '
20 0.541 0.818 0.981 267 88 ' '
21 0.866 0.881 0.298 232 79 ' '
22 0.634 0.881 0.798 232 80 ' '
23 0.810 0.872 0.132 18 8 ' '
24 0.690 0.872 0.632 18 8 ' '
_platon_squeeze_details          
;
Crystals of DyMo8 are extremely efflorescent and solvent loss occurs 
immediately after they are separated from their mother solutions. Therefore, 
although the crystals were quickly covered with Paratone-N oil and placed in a 
stream of cooled nitrogen (120 K), some partial loss of solvent from the 
crystal could not be avoided. Some acetonitrile molecules were found in 
difference maps exhibiting large disorder and very high isotropic thermal 
factors. As they could not be modeled satisfactorily using atomic sites, 
they were removed from the atomic list and their diffuse contribution was 
treated with the SQUEEZE program. This procedure gave void volumes and 
electron numbers per unit cell which correspond to 8 acetonitrile molecules, 
which were added to the formula unit of compound DyMo8.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0909P)²+1310.5703P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         31723
_refine_ls_number_parameters     963
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.2018
_refine_ls_R_factor_gt           0.1430
_refine_ls_wR_factor_ref         0.3475
_refine_ls_wR_factor_gt          0.3186
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.59681(6) 0.48406(3) 0.134264(18) 0.050 Uani 1 1 d . . .
Mo1 Mo 0.52658(12) 0.37999(6) 0.15346(4) 0.054 Uani 1 1 d . . .
Mo2 Mo 0.40131(10) 0.44307(5) 0.13067(3) 0.046 Uani 1 1 d . . .
Mo3 Mo 0.48780(9) 0.44805(5) 0.07132(3) 0.042 Uani 1 1 d . . .
Mo4 Mo 0.61286(11) 0.38540(6) 0.09416(4) 0.050 Uani 1 1 d . . .
Mo5 Mo 0.77191(10) 0.51768(6) 0.17247(3) 0.053 Uani 1 1 d . . .
Mo6 Mo 0.61753(11) 0.55611(6) 0.19599(4) 0.056 Uani 1 1 d . . .
Mo7 Mo 0.58699(10) 0.59854(5) 0.13639(3) 0.049 Uani 1 1 d . . .
Mo8 Mo 0.74169(10) 0.55993(5) 0.11280(3) 0.047 Uani 1 1 d . . .
Mo9 Mo 0.34564(12) 0.34682(6) 0.15260(4) 0.063 Uani 1 1 d . . .
Mo10 Mo 0.21475(11) 0.40999(7) 0.13003(4) 0.063 Uani 1 1 d . . .
Mo11 Mo 0.30637(10) 0.41526(6) 0.06996(4) 0.050 Uani 1 1 d . . .
Mo12 Mo 0.43220(11) 0.35259(5) 0.09307(4) 0.050 Uani 1 1 d . . .
Mo13 Mo 0.90461(11) 0.58484(7) 0.15012(4) 0.062 Uani 1 1 d . . .
Mo14 Mo 0.74874(11) 0.62215(6) 0.17276(4) 0.057 Uani 1 1 d . . .
Mo15 Mo 0.71674(11) 0.66533(6) 0.11267(4) 0.055 Uani 1 1 d . . .
Mo16 Mo 0.87708(11) 0.62776(6) 0.08833(4) 0.060 Uani 1 1 d . . .
O1 O 0.5744(8) 0.4246(4) 0.1611(3) 0.052 Uani 1 1 d . . .
O2 O 0.4626(8) 0.4794(4) 0.1415(3) 0.055 Uani 1 1 d . . .
O3 O 0.5419(7) 0.4849(4) 0.0892(2) 0.039 Uani 1 1 d . . .
O4 O 0.6527(8) 0.4279(4) 0.1089(2) 0.053 Uani 1 1 d . . .
O5 O 0.7138(7) 0.4801(4) 0.1580(2) 0.047 Uani 1 1 d . . .
O6 O 0.5785(8) 0.5141(4) 0.1792(2) 0.051 Uani 1 1 d . . .
O7 O 0.5528(8) 0.5502(4) 0.1269(3) 0.055 Uani 1 1 d . . .
O8 O 0.6876(6) 0.5174(4) 0.1052(3) 0.042 Uani 1 1 d . . .
O9 O 0.5330(10) 0.3512(5) 0.1828(3) 0.075 Uani 1 1 d . . .
O10 O 0.4250(10) 0.4037(4) 0.1596(3) 0.073 Uani 1 1 d . . .
O11 O 0.3135(8) 0.4566(5) 0.1420(3) 0.063 Uani 1 1 d . . .
O12 O 0.3923(7) 0.4589(4) 0.0922(3) 0.047 Uani 1 1 d . . .
O13 O 0.4664(8) 0.4704(4) 0.0401(2) 0.050 Uani 1 1 d . . .
O14 O 0.5654(7) 0.4127(4) 0.0625(3) 0.050 Uani 1 1 d . . .
O15 O 0.6832(7) 0.3599(5) 0.0800(3) 0.056 Uani 1 1 d . . .
O16 O 0.5988(8) 0.3578(5) 0.1292(3) 0.068 Uani 1 1 d . . .
O17 O 0.4919(9) 0.4100(4) 0.1115(2) 0.061 Uani 1 1 d . . .
O18 O 0.8446(8) 0.4913(5) 0.1868(3) 0.064 Uani 1 1 d . . .
O19 O 0.7127(8) 0.5307(5) 0.2038(3) 0.057 Uani 1 1 d . . .
O20 O 0.5751(9) 0.5580(5) 0.2277(3) 0.071 Uani 1 1 d . . .
O21 O 0.5610(7) 0.5963(4) 0.1749(2) 0.048 Uani 1 1 d . . .
O22 O 0.5252(8) 0.6311(4) 0.1230(3) 0.056 Uani 1 1 d . . .
O23 O 0.6650(7) 0.6006(4) 0.1064(3) 0.049 Uani 1 1 d . . .
O24 O 0.7963(7) 0.5704(4) 0.0846(3) 0.045 Uani 1 1 d . . .
O25 O 0.8176(8) 0.5344(4) 0.1364(3) 0.055 Uani 1 1 d . . .
O26 O 0.6896(7) 0.5653(4) 0.1543(2) 0.045 Uani 1 1 d . . .
O27 O 0.3698(11) 0.3315(5) 0.1859(3) 0.083 Uani 1 1 d . . .
O28 O 0.2663(10) 0.3829(5) 0.1610(3) 0.078 Uani 1 1 d . . .
O29 O 0.1540(9) 0.4407(5) 0.1456(3) 0.076 Uani 1 1 d . . .
O30 O 0.2353(7) 0.4369(5) 0.0952(3) 0.064 Uani 1 1 d . . .
O31 O 0.3008(8) 0.4475(5) 0.0426(3) 0.062 Uani 1 1 d . . .
O32 O 0.4147(7) 0.3948(4) 0.0644(3) 0.045 Uani 1 1 d . . .
O33 O 0.5270(8) 0.3410(4) 0.0830(3) 0.053 Uani 1 1 d . . .
O34 O 0.4462(9) 0.3373(4) 0.1328(3) 0.064 Uani 1 1 d . . .
O35 O 0.3470(9) 0.3881(4) 0.1125(3) 0.059 Uani 1 1 d . . .
O36 O 0.9627(9) 0.5469(5) 0.1604(3) 0.073 Uani 1 1 d . . .
O37 O 0.8241(7) 0.5796(5) 0.1796(3) 0.061 Uani 1 1 d . . .
O38 O 0.6886(9) 0.6089(4) 0.2014(3) 0.062 Uani 1 1 d . . .
O39 O 0.6701(9) 0.6454(4) 0.1490(3) 0.060 Uani 1 1 d . . .
O40 O 0.6415(9) 0.6868(4) 0.0966(3) 0.064 Uani 1 1 d . . .
O41 O 0.7794(8) 0.6510(4) 0.0823(3) 0.058 Uani 1 1 d . . .
O42 O 0.9121(10) 0.6206(6) 0.0555(3) 0.087 Uani 1 1 d . . .
O43 O 0.9283(8) 0.5888(4) 0.1111(3) 0.055 Uani 1 1 d . . .
O44 O 0.7969(7) 0.6149(4) 0.1323(3) 0.051 Uani 1 1 d . . .
O45 O 0.1640(9) 0.3695(5) 0.1182(4) 0.081 Uani 1 1 d . . .
O46 O 0.2625(8) 0.3723(4) 0.0593(3) 0.058 Uani 1 1 d . . .
O47 O 0.3814(8) 0.3133(4) 0.0818(3) 0.063 Uani 1 1 d . . .
O48 O 0.3005(10) 0.3053(5) 0.1379(4) 0.083 Uani 1 1 d . . .
O49 O 0.9442(9) 0.6295(6) 0.1623(3) 0.079 Uani 1 1 d . . .
O50 O 0.7947(10) 0.6642(5) 0.1834(3) 0.072 Uani 1 1 d . . .
O51 O 0.7622(8) 0.7054(5) 0.1277(3) 0.066 Uani 1 1 d . . .
O52 O 0.9259(9) 0.6694(6) 0.0997(4) 0.084 Uani 1 1 d . . .
N1 N 0.5699(10) 0.5981(6) 0.0276(4) 0.067 Uiso 1 1 d D . .
C1 C 0.5220(12) 0.5968(8) 0.0558(5) 0.071 Uiso 1 1 d . A .
H1A H 0.5513 0.5835 0.0703 0.086 Uiso 1 1 calc R . .
H1B H 0.5122 0.6244 0.0619 0.086 Uiso 1 1 calc R . .
C2 C 0.4481(11) 0.5748(7) 0.0524(4) 0.060 Uiso 1 1 d . . .
H2A H 0.4563 0.5488 0.0434 0.072 Uiso 1 1 calc R A .
H2B H 0.4143 0.5907 0.0408 0.072 Uiso 1 1 calc R . .
C3 C 0.4134(13) 0.5685(8) 0.0814(5) 0.066 Uiso 1 1 d . A .
H3A H 0.4434 0.5492 0.0920 0.079 Uiso 1 1 calc R . .
H3B H 0.4124 0.5940 0.0915 0.079 Uiso 1 1 calc R . .
C4 C 0.3366(15) 0.5529(9) 0.0778(6) 0.086 Uiso 1 1 d . . .
H4A H 0.3129 0.5506 0.0959 0.128 Uiso 1 1 calc R A .
H4B H 0.3384 0.5267 0.0691 0.128 Uiso 1 1 calc R . .
H4C H 0.3083 0.5713 0.0663 0.128 Uiso 1 1 calc R . .
C5 C 0.5928(10) 0.5564(6) 0.0181(4) 0.048 Uiso 1 1 d . A .
H5A H 0.6145 0.5592 -0.0005 0.057 Uiso 1 1 calc R . .
H5B H 0.5472 0.5405 0.0160 0.057 Uiso 1 1 calc R . .
C6 C 0.6472(14) 0.5318(7) 0.0355(5) 0.071 Uiso 1 1 d . . .
H6A H 0.6259 0.5267 0.0539 0.085 Uiso 1 1 calc R A .
H6B H 0.6939 0.5467 0.0379 0.085 Uiso 1 1 calc R . .
C7 C 0.6625(13) 0.4916(7) 0.0208(5) 0.068 Uiso 1 1 d . A .
H7A H 0.6834 0.4967 0.0023 0.082 Uiso 1 1 calc R . .
H7B H 0.6159 0.4766 0.0185 0.082 Uiso 1 1 calc R . .
C8 C 0.7197(16) 0.4660(9) 0.0387(6) 0.095 Uiso 1 1 d . . .
H8A H 0.7286 0.4404 0.0296 0.142 Uiso 1 1 calc R A .
H8B H 0.6990 0.4614 0.0570 0.142 Uiso 1 1 calc R . .
H8C H 0.7662 0.4806 0.0403 0.142 Uiso 1 1 calc R . .
C9A C 0.6281(17) 0.6312(11) 0.0364(7) 0.092 Uiso 0.49 1 d PD A 1
H9A1 H 0.6027 0.6551 0.0436 0.110 Uiso 0.49 1 calc PR A 1
H9A2 H 0.6618 0.6208 0.0507 0.110 Uiso 0.49 1 calc PR A 1
C10A C 0.672(3) 0.6414(17) 0.0091(8) 0.099 Uiso 0.49 1 d PD A 1
H10A H 0.6911 0.6164 0.0009 0.119 Uiso 0.49 1 calc PR A 1
H10B H 0.6384 0.6539 -0.0043 0.119 Uiso 0.49 1 calc PR A 1
C11A C 0.739(3) 0.6703(16) 0.0148(14) 0.116 Uiso 0.49 1 d PD A 1
H11A H 0.7733 0.6500 0.0221 0.139 Uiso 0.49 1 calc PR A 1
H11B H 0.7186 0.6830 0.0314 0.139 Uiso 0.49 1 calc PR A 1
C12A C 0.799(5) 0.7033(15) 0.0082(9) 0.299 Uiso 0.49 1 d PD A 1
H12A H 0.8372 0.7031 0.0226 0.448 Uiso 0.49 1 calc PR A 1
H12B H 0.7759 0.7295 0.0076 0.448 Uiso 0.49 1 calc PR A 1
H12C H 0.8223 0.6976 -0.0096 0.448 Uiso 0.49 1 calc PR A 1
C9B C 0.6441(15) 0.6211(8) 0.0335(8) 0.076 Uiso 0.51 1 d PD A 2
H9B1 H 0.6708 0.6071 0.0484 0.091 Uiso 0.51 1 calc PR A 2
H9B2 H 0.6318 0.6480 0.0403 0.091 Uiso 0.51 1 calc PR A 2
C10B C 0.6980(19) 0.6255(12) 0.0081(7) 0.048 Uiso 0.51 1 d PD A 2
H10C H 0.7227 0.5998 0.0044 0.058 Uiso 0.51 1 calc PR A 2
H10D H 0.6697 0.6332 -0.0084 0.058 Uiso 0.51 1 calc PR A 2
C11B C 0.757(2) 0.6583(12) 0.0148(14) 0.080 Uiso 0.51 1 d PD A 2
H11C H 0.7970 0.6575 0.0008 0.096 Uiso 0.51 1 calc PR A 2
H11D H 0.7798 0.6529 0.0329 0.096 Uiso 0.51 1 calc PR A 2
C12B C 0.720(3) 0.7012(11) 0.0150(16) 0.129 Uiso 0.51 1 d PD A 2
H12D H 0.7587 0.7215 0.0172 0.194 Uiso 0.51 1 calc PR A 2
H12E H 0.6854 0.7030 0.0303 0.194 Uiso 0.51 1 calc PR A 2
H12F H 0.6942 0.7055 -0.0023 0.194 Uiso 0.51 1 calc PR A 2
C13 C 0.5203(12) 0.6139(7) 0.0037(5) 0.064 Uiso 1 1 d . A .
H13A H 0.4780 0.5957 0.0010 0.077 Uiso 1 1 calc R . .
H13B H 0.5493 0.6145 -0.0135 0.077 Uiso 1 1 calc R . .
C14 C 0.4892(16) 0.6595(8) 0.0106(6) 0.086 Uiso 1 1 d . . .
H14A H 0.4633 0.6589 0.0285 0.103 Uiso 1 1 calc R A .
H14B H 0.5318 0.6777 0.0125 0.103 Uiso 1 1 calc R . .
C15 C 0.4368(17) 0.6761(10) -0.0111(7) 0.113 Uiso 1 1 d D A .
H15A H 0.4590 0.6738 -0.0296 0.135 Uiso 1 1 calc R . .
H15B H 0.4264 0.7046 -0.0074 0.135 Uiso 1 1 calc R . .
C16 C 0.3644(16) 0.6513(10) -0.0094(7) 0.109 Uiso 1 1 d D . .
H16A H 0.3301 0.6604 -0.0237 0.164 Uiso 1 1 calc R A .
H16B H 0.3418 0.6549 0.0087 0.164 Uiso 1 1 calc R . .
H16C H 0.3757 0.6231 -0.0123 0.164 Uiso 1 1 calc R . .
N2 N 0.4223(15) 0.4420(8) 0.2405(6) 0.108 Uiso 1 1 d D . .
C17 C 0.4957(16) 0.4403(12) 0.2244(8) 0.169 Uiso 1 1 d D . .
H17A H 0.4932 0.4615 0.2103 0.203 Uiso 1 1 calc R . .
H17B H 0.4960 0.4146 0.2144 0.203 Uiso 1 1 calc R . .
C18 C 0.5719(15) 0.4443(10) 0.2385(7) 0.112 Uiso 1 1 d D . .
H18A H 0.5684 0.4333 0.2573 0.135 Uiso 1 1 calc R . .
H18B H 0.5841 0.4729 0.2401 0.135 Uiso 1 1 calc R . .
C19 C 0.636(2) 0.4230(15) 0.2231(10) 0.180 Uiso 1 1 d D . .
H19A H 0.6223 0.3946 0.2212 0.216 Uiso 1 1 calc R . .
H19B H 0.6390 0.4344 0.2044 0.216 Uiso 1 1 calc R . .
C20 C 0.713(2) 0.4253(15) 0.2363(10) 0.177 Uiso 1 1 d D . .
H20A H 0.7473 0.4093 0.2256 0.265 Uiso 1 1 calc R . .
H20B H 0.7101 0.4150 0.2552 0.265 Uiso 1 1 calc R . .
H20C H 0.7291 0.4530 0.2367 0.265 Uiso 1 1 calc R . .
C21 C 0.422(3) 0.4858(9) 0.2494(9) 0.180 Uiso 1 1 d D . .
H21A H 0.4734 0.4932 0.2546 0.216 Uiso 1 1 calc R . .
H21B H 0.3915 0.4883 0.2661 0.216 Uiso 1 1 calc R . .
C22 C 0.394(3) 0.5170(13) 0.2273(8) 0.180 Uiso 1 1 d D . .
H22A H 0.4056 0.5420 0.2371 0.216 Uiso 1 1 calc R . .
H22B H 0.3399 0.5138 0.2301 0.216 Uiso 1 1 calc R . .
C23 C 0.393(2) 0.5341(13) 0.1958(8) 0.180 Uiso 1 1 d D . .
H23A H 0.4448 0.5270 0.1919 0.216 Uiso 1 1 calc R . .
H23B H 0.3650 0.5113 0.1882 0.216 Uiso 1 1 calc R . .
C24 C 0.384(2) 0.5613(14) 0.1689(9) 0.173 Uiso 1 1 d D . .
H24A H 0.3881 0.5446 0.1524 0.259 Uiso 1 1 calc R . .
H24B H 0.4222 0.5817 0.1687 0.259 Uiso 1 1 calc R . .
H24C H 0.3351 0.5741 0.1691 0.259 Uiso 1 1 calc R . .
C25 C 0.354(2) 0.4327(18) 0.2231(10) 0.217 Uiso 1 1 d D . .
H25A H 0.3506 0.4520 0.2078 0.260 Uiso 1 1 calc R . .
H25B H 0.3591 0.4058 0.2150 0.260 Uiso 1 1 calc R . .
C26 C 0.2818(19) 0.4342(16) 0.2396(9) 0.180 Uiso 1 1 d D . .
H26A H 0.2817 0.4582 0.2513 0.216 Uiso 1 1 calc R . .
H26B H 0.2788 0.4106 0.2517 0.216 Uiso 1 1 calc R . .
C27 C 0.214(2) 0.4351(14) 0.2205(10) 0.186 Uiso 1 1 d D . .
H27A H 0.1690 0.4294 0.2311 0.223 Uiso 1 1 calc R . .
H27B H 0.2193 0.4146 0.2061 0.223 Uiso 1 1 calc R . .
C28 C 0.208(3) 0.4767(13) 0.2071(10) 0.180 Uiso 1 1 d D . .
H28A H 0.1603 0.4793 0.1979 0.270 Uiso 1 1 calc R . .
H28B H 0.2478 0.4801 0.1936 0.270 Uiso 1 1 calc R . .
H28C H 0.2126 0.4973 0.2213 0.270 Uiso 1 1 calc R . .
C29 C 0.4262(15) 0.4064(10) 0.2615(8) 0.180 Uiso 1 1 d D . .
H29A H 0.4687 0.4119 0.2737 0.216 Uiso 1 1 calc R . .
H29B H 0.3814 0.4082 0.2730 0.216 Uiso 1 1 calc R . .
C30 C 0.433(2) 0.3624(10) 0.2526(10) 0.239 Uiso 1 1 d D . .
H30A H 0.3821 0.3529 0.2494 0.287 Uiso 1 1 calc R . .
H30B H 0.4577 0.3626 0.2345 0.287 Uiso 1 1 calc R . .
C31 C 0.471(2) 0.3297(9) 0.2694(8) 0.216 Uiso 1 1 d D . .
H31A H 0.4694 0.3041 0.2594 0.259 Uiso 1 1 calc R . .
H31B H 0.4462 0.3263 0.2873 0.259 Uiso 1 1 calc R . .
C32 C 0.5524(19) 0.3428(12) 0.2738(10) 0.190 Uiso 1 1 d D . .
H32A H 0.5774 0.3236 0.2857 0.285 Uiso 1 1 calc R . .
H32B H 0.5534 0.3692 0.2823 0.285 Uiso 1 1 calc R . .
H32C H 0.5776 0.3439 0.2560 0.285 Uiso 1 1 calc R . .
N3 N 0.4638(12) 0.7355(7) 0.1554(4) 0.076 Uiso 1 1 d . . .
C33 C 0.5015(12) 0.7759(7) 0.1481(5) 0.061 Uiso 1 1 d . . .
H33A H 0.4672 0.7916 0.1366 0.074 Uiso 1 1 calc R . .
H33B H 0.5098 0.7909 0.1653 0.074 Uiso 1 1 calc R . .
C34 C 0.5764(16) 0.7719(9) 0.1326(7) 0.094 Uiso 1 1 d . . .
H34A H 0.6104 0.7547 0.1432 0.113 Uiso 1 1 calc R . .
H34B H 0.5684 0.7596 0.1144 0.113 Uiso 1 1 calc R . .
C35 C 0.610(2) 0.8141(11) 0.1292(8) 0.116 Uiso 1 1 d . . .
H35A H 0.5757 0.8314 0.1190 0.139 Uiso 1 1 calc R . .
H35B H 0.6188 0.8261 0.1475 0.139 Uiso 1 1 calc R . .
C36 C 0.680(2) 0.8111(12) 0.1144(8) 0.132 Uiso 1 1 d . . .
H36A H 0.7001 0.8378 0.1118 0.198 Uiso 1 1 calc R . .
H36B H 0.6710 0.7987 0.0965 0.198 Uiso 1 1 calc R . .
H36C H 0.7143 0.7949 0.1250 0.198 Uiso 1 1 calc R . .
C37 C 0.4461(15) 0.7113(8) 0.1290(5) 0.076 Uiso 1 1 d . . .
H37A H 0.4234 0.6857 0.1344 0.091 Uiso 1 1 calc R . .
H37B H 0.4930 0.7052 0.1194 0.091 Uiso 1 1 calc R . .
C38 C 0.3933(16) 0.7328(8) 0.1083(5) 0.083 Uiso 1 1 d D . .
H38A H 0.4138 0.7592 0.1035 0.100 Uiso 1 1 calc R . .
H38B H 0.3445 0.7370 0.1170 0.100 Uiso 1 1 calc R . .
C39 C 0.3838(17) 0.7068(8) 0.0813(5) 0.098 Uiso 1 1 d D . .
H39A H 0.3623 0.6806 0.0862 0.117 Uiso 1 1 calc R . .
H39B H 0.4326 0.7022 0.0728 0.117 Uiso 1 1 calc R . .
C40 C 0.3314(17) 0.7289(10) 0.0602(6) 0.111 Uiso 1 1 d D . .
H40A H 0.3231 0.7118 0.0442 0.167 Uiso 1 1 calc R . .
H40B H 0.3546 0.7538 0.0543 0.167 Uiso 1 1 calc R . .
H40C H 0.2840 0.7348 0.0690 0.167 Uiso 1 1 calc R . .
C41 C 0.3936(13) 0.7484(8) 0.1706(5) 0.069 Uiso 1 1 d . . .
H41A H 0.3636 0.7650 0.1580 0.083 Uiso 1 1 calc R . .
H41B H 0.4080 0.7653 0.1863 0.083 Uiso 1 1 calc R . .
C42 C 0.3453(18) 0.7140(10) 0.1813(7) 0.103 Uiso 1 1 d . . .
H42A H 0.3726 0.6992 0.1956 0.123 Uiso 1 1 calc R . .
H42B H 0.3346 0.6954 0.1660 0.123 Uiso 1 1 calc R . .
C43 C 0.2696(19) 0.7300(10) 0.1937(7) 0.110 Uiso 1 1 d . . .
H43A H 0.2802 0.7525 0.2063 0.132 Uiso 1 1 calc R . .
H43B H 0.2384 0.7402 0.1786 0.132 Uiso 1 1 calc R . .
C44 C 0.227(2) 0.6976(12) 0.2096(8) 0.130 Uiso 1 1 d . . .
H44A H 0.1810 0.7090 0.2169 0.195 Uiso 1 1 calc R . .
H44B H 0.2570 0.6877 0.2248 0.195 Uiso 1 1 calc R . .
H44C H 0.2148 0.6756 0.1972 0.195 Uiso 1 1 calc R . .
C45 C 0.5138(14) 0.7086(8) 0.1729(5) 0.074 Uiso 1 1 d . . .
H45A H 0.5584 0.7023 0.1620 0.089 Uiso 1 1 calc R . .
H45B H 0.4874 0.6832 0.1761 0.089 Uiso 1 1 calc R . .
C46 C 0.5393(15) 0.7252(8) 0.2014(6) 0.084 Uiso 1 1 d D . .
H46A H 0.4953 0.7327 0.2122 0.101 Uiso 1 1 calc R . .
H46B H 0.5691 0.7495 0.1984 0.101 Uiso 1 1 calc R . .
C47 C 0.5866(18) 0.6941(10) 0.2185(8) 0.125 Uiso 1 1 d D . .
H47A H 0.6209 0.6793 0.2065 0.150 Uiso 1 1 calc R . .
H47B H 0.6151 0.7076 0.2331 0.150 Uiso 1 1 calc R . .
C48 C 0.526(2) 0.6657(12) 0.2310(9) 0.150 Uiso 1 1 d D . .
H48A H 0.5499 0.6445 0.2415 0.225 Uiso 1 1 calc R . .
H48B H 0.4969 0.6540 0.2161 0.225 Uiso 1 1 calc R . .
H48C H 0.4934 0.6811 0.2431 0.225 Uiso 1 1 calc R . .
N4 N 1.0823(12) 0.5212(7) 0.0764(4) 0.094 Uiso 1 1 d D . .
C49 C 1.1411(16) 0.5234(10) 0.0999(6) 0.106 Uiso 1 1 d D . .
H49A H 1.1885 0.5331 0.0923 0.127 Uiso 1 1 calc R . .
H49B H 1.1492 0.4965 0.1076 0.127 Uiso 1 1 calc R . .
C50 C 1.1147(17) 0.5524(10) 0.1234(6) 0.109 Uiso 1 1 d D . .
H50A H 1.1081 0.5795 0.1158 0.131 Uiso 1 1 calc R . .
H50B H 1.0664 0.5432 0.1305 0.131 Uiso 1 1 calc R . .
C51 C 1.1712(17) 0.5539(10) 0.1474(6) 0.100 Uiso 1 1 d D . .
H51A H 1.2197 0.5616 0.1398 0.120 Uiso 1 1 calc R . .
H51B H 1.1763 0.5266 0.1550 0.120 Uiso 1 1 calc R . .
C52 C 1.153(2) 0.5830(12) 0.1720(8) 0.154 Uiso 1 1 d D . .
H52A H 1.1929 0.5822 0.1855 0.231 Uiso 1 1 calc R . .
H52B H 1.1067 0.5746 0.1808 0.231 Uiso 1 1 calc R . .
H52C H 1.1474 0.6102 0.1650 0.231 Uiso 1 1 calc R . .
C53 C 1.0051(14) 0.5057(8) 0.0856(7) 0.102 Uiso 1 1 d D . .
H53A H 0.9718 0.5054 0.0695 0.122 Uiso 1 1 calc R . .
H53B H 0.9843 0.5245 0.0992 0.122 Uiso 1 1 calc R . .
C54 C 1.0066(16) 0.4627(8) 0.0987(7) 0.102 Uiso 1 1 d D . .
H54A H 1.0163 0.4428 0.0841 0.123 Uiso 1 1 calc R . .
H54B H 1.0471 0.4611 0.1123 0.123 Uiso 1 1 calc R . .
C55 C 0.9318(16) 0.4528(12) 0.1131(7) 0.131 Uiso 1 1 d D . .
H55A H 0.9258 0.4716 0.1286 0.157 Uiso 1 1 calc R . .
H55B H 0.9361 0.4259 0.1211 0.157 Uiso 1 1 calc R . .
C56 C 0.859(2) 0.4539(13) 0.0958(8) 0.150 Uiso 1 1 d D . .
H56A H 0.8165 0.4494 0.1079 0.225 Uiso 1 1 calc R . .
H56B H 0.8605 0.4331 0.0817 0.225 Uiso 1 1 calc R . .
H56C H 0.8540 0.4800 0.0869 0.225 Uiso 1 1 calc R . .
C57 C 1.1235(16) 0.4937(9) 0.0556(5) 0.092 Uiso 1 1 d D . .
H57A H 1.1393 0.4694 0.0654 0.110 Uiso 1 1 calc R . .
H57B H 1.1686 0.5076 0.0493 0.110 Uiso 1 1 calc R . .
C58 C 1.0774(19) 0.4809(14) 0.0294(8) 0.179 Uiso 1 1 d D . .
H58A H 1.0586 0.5044 0.0193 0.215 Uiso 1 1 calc R . .
H58B H 1.0354 0.4635 0.0344 0.215 Uiso 1 1 calc R . .
C59 C 1.137(3) 0.4573(13) 0.0118(7) 0.175 Uiso 1 1 d D . .
H59A H 1.1867 0.4691 0.0151 0.210 Uiso 1 1 calc R . .
H59B H 1.1388 0.4292 0.0179 0.210 Uiso 1 1 calc R . .
C60 C 1.119(3) 0.4589(15) -0.0191(8) 0.181 Uiso 1 1 d D . .
H60A H 1.1592 0.4463 -0.0295 0.272 Uiso 1 1 calc R . .
H60B H 1.1144 0.4868 -0.0249 0.272 Uiso 1 1 calc R . .
H60C H 1.0730 0.4448 -0.0226 0.272 Uiso 1 1 calc R . .
C61 C 1.0675(17) 0.5622(8) 0.0619(7) 0.108 Uiso 1 1 d D . .
H61A H 1.0445 0.5805 0.0753 0.129 Uiso 1 1 calc R . .
H61B H 1.0314 0.5579 0.0469 0.129 Uiso 1 1 calc R . .
C62 C 1.138(2) 0.5830(12) 0.0495(10) 0.161 Uiso 1 1 d D . .
H62A H 1.1574 0.5678 0.0337 0.194 Uiso 1 1 calc R . .
H62B H 1.1771 0.5856 0.0635 0.194 Uiso 1 1 calc R . .
C63 C 1.109(3) 0.6251(13) 0.0403(11) 0.178 Uiso 1 1 d D . .
H63A H 1.0699 0.6223 0.0261 0.214 Uiso 1 1 calc R . .
H63B H 1.0880 0.6399 0.0561 0.214 Uiso 1 1 calc R . .
C64 C 1.178(3) 0.6475(16) 0.0283(11) 0.206 Uiso 1 1 d D . .
H64A H 1.1674 0.6760 0.0270 0.309 Uiso 1 1 calc R . .
H64B H 1.1892 0.6371 0.0099 0.309 Uiso 1 1 calc R . .
H64C H 1.2204 0.6432 0.0404 0.309 Uiso 1 1 calc R . .
N5 N 0.5541(16) 0.2230(10) 0.1565(7) 0.137 Uiso 1 1 d D . .
C65 C 0.5122(19) 0.2522(14) 0.1776(9) 0.244 Uiso 1 1 d D . .
H65A H 0.5491 0.2641 0.1902 0.293 Uiso 1 1 calc R . .
H65B H 0.4890 0.2741 0.1671 0.293 Uiso 1 1 calc R . .
C66 C 0.450(3) 0.2307(17) 0.1956(9) 0.233 Uiso 1 1 d D . .
H66A H 0.4654 0.2029 0.1991 0.279 Uiso 1 1 calc R . .
H66B H 0.4036 0.2302 0.1852 0.279 Uiso 1 1 calc R . .
C67 C 0.438(2) 0.2531(11) 0.2242(8) 0.180 Uiso 1 1 d D . .
H67A H 0.4256 0.2816 0.2216 0.216 Uiso 1 1 calc R . .
H67B H 0.4808 0.2506 0.2366 0.216 Uiso 1 1 calc R . .
C68 C 0.368(2) 0.2279(14) 0.2349(9) 0.180 Uiso 1 1 d D . .
H68A H 0.3454 0.2417 0.2504 0.270 Uiso 1 1 calc R . .
H68B H 0.3848 0.2015 0.2407 0.270 Uiso 1 1 calc R . .
H68C H 0.3323 0.2251 0.2200 0.270 Uiso 1 1 calc R . .
C69 C 0.607(2) 0.1936(12) 0.1720(8) 0.180 Uiso 1 1 d D . .
H69A H 0.6322 0.1768 0.1582 0.216 Uiso 1 1 calc R . .
H69B H 0.5764 0.1757 0.1835 0.216 Uiso 1 1 calc R . .
C70 C 0.669(2) 0.2135(12) 0.1915(11) 0.266 Uiso 1 1 d D . .
H70A H 0.7162 0.2184 0.1816 0.320 Uiso 1 1 calc R . .
H70B H 0.6521 0.2384 0.2003 0.320 Uiso 1 1 calc R . .
C71 C 0.675(2) 0.1775(13) 0.2125(7) 0.180 Uiso 1 1 d D . .
H71A H 0.6282 0.1773 0.2229 0.216 Uiso 1 1 calc R . .
H71B H 0.6757 0.1530 0.2013 0.216 Uiso 1 1 calc R . .
C72 C 0.739(2) 0.1723(15) 0.2347(9) 0.180 Uiso 1 1 d D . .
H72A H 0.7310 0.1474 0.2448 0.270 Uiso 1 1 calc R . .
H72B H 0.7376 0.1947 0.2475 0.270 Uiso 1 1 calc R . .
H72C H 0.7867 0.1714 0.2255 0.270 Uiso 1 1 calc R . .
C73 C 0.494(2) 0.2002(12) 0.1392(9) 0.193 Uiso 1 1 d D . .
H73A H 0.4618 0.1842 0.1516 0.232 Uiso 1 1 calc R . .
H73B H 0.5174 0.1819 0.1260 0.232 Uiso 1 1 calc R . .
C74 C 0.445(2) 0.2323(11) 0.1234(11) 0.255 Uiso 1 1 d D . .
H74A H 0.4193 0.2503 0.1362 0.305 Uiso 1 1 calc R . .
H74B H 0.4756 0.2482 0.1105 0.305 Uiso 1 1 calc R . .
C75 C 0.390(2) 0.2035(14) 0.1079(9) 0.180 Uiso 1 1 d D . .
H75A H 0.4172 0.1789 0.1029 0.216 Uiso 1 1 calc R . .
H75B H 0.3747 0.2165 0.0906 0.216 Uiso 1 1 calc R . .
C76 C 0.318(3) 0.1914(15) 0.1248(10) 0.190 Uiso 1 1 d D . .
H76A H 0.2840 0.1768 0.1128 0.285 Uiso 1 1 calc R . .
H76B H 0.2936 0.2155 0.1316 0.285 Uiso 1 1 calc R . .
H76C H 0.3319 0.1744 0.1403 0.285 Uiso 1 1 calc R . .
C77 C 0.611(2) 0.2499(13) 0.1403(8) 0.190 Uiso 1 1 d D . .
H77A H 0.6578 0.2511 0.1509 0.228 Uiso 1 1 calc R . .
H77B H 0.5914 0.2773 0.1391 0.228 Uiso 1 1 calc R . .
C78 C 0.629(3) 0.2347(14) 0.1100(10) 0.264 Uiso 1 1 d D . .
H78A H 0.6627 0.2117 0.1127 0.317 Uiso 1 1 calc R . .
H78B H 0.5824 0.2235 0.1032 0.317 Uiso 1 1 calc R . .
C79 C 0.663(4) 0.2574(17) 0.0847(11) 0.292 Uiso 1 1 d D . .
H79A H 0.6187 0.2679 0.0750 0.351 Uiso 1 1 calc R . .
H79B H 0.6868 0.2810 0.0929 0.351 Uiso 1 1 calc R . .
C80 C 0.716(3) 0.2451(19) 0.0609(11) 0.239 Uiso 1 1 d D . .
H80A H 0.7405 0.2689 0.0536 0.359 Uiso 1 1 calc R . .
H80B H 0.6878 0.2322 0.0462 0.359 Uiso 1 1 calc R . .
H80C H 0.7532 0.2266 0.0679 0.359 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
Dy1 O7 2.340(13) . ?
Dy1 O3 2.364(11) . ?
Dy1 O5 2.370(13) . ?
Dy1 O1 2.371(14) . ?
Dy1 O6 2.384(12) . ?
Dy1 O8 2.394(13) . ?
Dy1 O2 2.414(15) . ?
Dy1 O4 2.424(13) . ?
Mo1 O9 1.694(13) . ?
Mo1 O1 1.735(15) . ?
Mo1 O16 1.876(14) . ?
Mo1 O10 1.987(16) . ?
Mo1 O34 2.232(18) . ?
Mo1 O17 2.317(12) . ?
Mo2 O2 1.698(15) . ?
Mo2 O11 1.710(14) . ?
Mo2 O12 1.916(13) . ?
Mo2 O10 1.940(13) . ?
Mo2 O17 2.149(14) . ?
Mo2 O35 2.226(15) . ?
Mo3 O13 1.705(12) . ?
Mo3 O3 1.765(12) . ?
Mo3 O14 1.853(14) . ?
Mo3 O12 1.999(12) . ?
Mo3 O32 2.206(12) . ?
Mo3 O17 2.290(12) . ?
Mo4 O15 1.650(14) . ?
Mo4 O4 1.716(13) . ?
Mo4 O16 1.919(14) . ?
Mo4 O14 1.951(13) . ?
Mo4 O33 2.179(14) . ?
Mo4 O17 2.439(15) . ?
Mo5 O18 1.702(13) . ?
Mo5 O5 1.752(14) . ?
Mo5 O19 1.878(13) . ?
Mo5 O25 1.980(13) . ?
Mo5 O37 2.263(16) . ?
Mo5 O26 2.312(11) . ?
Mo5 Mo8 3.214(2) . ?
Mo6 O20 1.692(14) . ?
Mo6 O6 1.742(13) . ?
Mo6 O19 1.923(13) . ?
Mo6 O21 1.941(13) . ?
Mo6 O38 2.164(16) . ?
Mo6 O26 2.384(13) . ?
Mo6 Mo7 3.214(2) . ?
Mo7 O22 1.662(13) . ?
Mo7 O7 1.763(14) . ?
Mo7 O21 1.896(12) . ?
Mo7 O23 1.994(14) . ?
Mo7 O39 2.218(15) . ?
Mo7 O26 2.291(11) . ?
Mo8 O24 1.695(13) . ?
Mo8 O8 1.735(12) . ?
Mo8 O23 1.934(13) . ?
Mo8 O25 1.948(13) . ?
Mo8 O26 2.194(13) . ?
Mo8 O44 2.258(13) . ?
Mo9 O27 1.720(17) . ?
Mo9 O48 1.732(18) . ?
Mo9 O28 1.886(16) . ?
Mo9 O34 2.044(13) . ?
Mo9 O35 2.347(12) . ?
Mo9 O10 2.367(19) . ?
Mo10 O29 1.656(16) . ?
Mo10 O45 1.704(17) . ?
Mo10 O30 1.917(15) . ?
Mo10 O28 1.952(15) . ?
Mo10 O11 2.399(18) . ?
Mo11 O31 1.684(12) . ?
Mo11 O46 1.692(14) . ?
Mo11 O30 1.885(16) . ?
Mo11 O32 2.055(13) . ?
Mo11 O35 2.333(12) . ?
Mo11 O12 2.349(13) . ?
Mo12 O47 1.667(16) . ?
Mo12 O33 1.792(13) . ?
Mo12 O32 1.975(12) . ?
Mo12 O34 1.979(14) . ?
Mo12 O35 2.124(15) . ?
Mo12 O17 2.337(16) . ?
Mo13 O36 1.694(16) . ?
Mo13 O49 1.729(19) . ?
Mo13 O43 1.913(14) . ?
Mo13 O37 2.012(14) . ?
Mo13 O44 2.317(12) . ?
Mo13 O25 2.360(16) . ?
Mo13 Mo14 3.216(3) . ?
Mo14 O50 1.687(15) . ?
Mo14 O38 1.788(16) . ?
Mo14 O39 1.953(16) . ?
Mo14 O37 1.966(15) . ?
Mo14 O44 2.127(14) . ?
Mo14 O26 2.318(13) . ?
Mo15 O40 1.695(14) . ?
Mo15 O51 1.704(15) . ?
Mo15 O41 1.889(14) . ?
Mo15 O39 2.032(14) . ?
Mo15 O23 2.341(14) . ?
Mo15 O44 2.377(13) . ?
Mo16 O42 1.702(17) . ?
Mo16 O52 1.710(18) . ?
Mo16 O43 1.911(12) . ?
Mo16 O41 1.918(14) . ?
Mo16 O24 2.379(14) . ?
N1 C5 1.50(3) . ?
N1 C13 1.53(3) . ?
N1 C9B 1.546(19) . ?
N1 C9A 1.558(19) . ?
N1 C1 1.59(3) . ?
C1 C2 1.51(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.53(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.47(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.51(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.52(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.57(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9A C10A 1.557(19) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.544(18) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A C12A 1.558(18) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C9B C10B 1.553(19) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C11B 1.541(19) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B C12B 1.56(2) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13 C14 1.63(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.50(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.525(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N2 C21 1.503(19) . ?
N2 C25 1.506(19) . ?
N2 C17 1.512(19) . ?
N2 C29 1.545(18) . ?
C17 C18 1.516(19) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.520(19) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.506(19) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.559(19) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.607(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.572(16) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.499(19) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.507(19) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.514(19) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.513(19) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.502(19) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.519(19) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N3 C41 1.50(3) . ?
N3 C45 1.51(3) . ?
N3 C37 1.52(3) . ?
N3 C33 1.53(3) . ?
C33 C34 1.53(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.52(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.42(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.53(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.555(13) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.555(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.51(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.56(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.51(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.53(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.553(18) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.546(19) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
N4 C53 1.529(18) . ?
N4 C57 1.530(17) . ?
N4 C49 1.533(18) . ?
N4 C61 1.540(18) . ?
C49 C50 1.544(18) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.525(18) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.550(19) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.545(18) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.532(18) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.537(19) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.554(19) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.562(19) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.513(19) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.542(19) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.546(19) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.544(19) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
N5 C69 1.540(18) . ?
N5 C73 1.550(18) . ?
N5 C77 1.553(19) . ?
N5 C65 1.579(19) . ?
C65 C66 1.560(19) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.568(19) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.572(19) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.588(19) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.557(19) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.556(19) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.554(19) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.552(19) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.570(19) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.561(19) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.538(16) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.534(19) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 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
O7 Dy1 O3 73.4(4) . . ?
O7 Dy1 O5 114.6(5) . . ?
O3 Dy1 O5 142.9(4) . . ?
O7 Dy1 O1 142.5(5) . . ?
O3 Dy1 O1 115.5(4) . . ?
O5 Dy1 O1 81.1(5) . . ?
O7 Dy1 O6 72.8(4) . . ?
O3 Dy1 O6 139.3(4) . . ?
O5 Dy1 O6 73.3(4) . . ?
O1 Dy1 O6 80.4(4) . . ?
O7 Dy1 O8 73.2(4) . . ?
O3 Dy1 O8 75.3(4) . . ?
O5 Dy1 O8 73.2(4) . . ?
O1 Dy1 O8 143.5(4) . . ?
O6 Dy1 O8 115.0(4) . . ?
O7 Dy1 O2 75.6(5) . . ?
O3 Dy1 O2 74.0(4) . . ?
O5 Dy1 O2 142.6(4) . . ?
O1 Dy1 O2 72.8(5) . . ?
O6 Dy1 O2 76.3(5) . . ?
O8 Dy1 O2 141.1(4) . . ?
O7 Dy1 O4 140.5(4) . . ?
O3 Dy1 O4 73.9(4) . . ?
O5 Dy1 O4 80.7(4) . . ?
O1 Dy1 O4 73.1(4) . . ?
O6 Dy1 O4 145.3(4) . . ?
O8 Dy1 O4 77.5(4) . . ?
O2 Dy1 O4 115.3(5) . . ?
O9 Mo1 O1 105.6(8) . . ?
O9 Mo1 O16 104.2(7) . . ?
O1 Mo1 O16 97.1(7) . . ?
O9 Mo1 O10 99.1(7) . . ?
O1 Mo1 O10 94.7(7) . . ?
O16 Mo1 O10 149.9(6) . . ?
O9 Mo1 O34 93.1(7) . . ?
O1 Mo1 O34 159.8(5) . . ?
O16 Mo1 O34 85.5(6) . . ?
O10 Mo1 O34 74.4(6) . . ?
O9 Mo1 O17 166.1(8) . . ?
O1 Mo1 O17 87.2(6) . . ?
O16 Mo1 O17 79.3(6) . . ?
O10 Mo1 O17 73.7(5) . . ?
O34 Mo1 O17 73.6(5) . . ?
O2 Mo2 O11 107.7(7) . . ?
O2 Mo2 O12 98.9(6) . . ?
O11 Mo2 O12 99.0(6) . . ?
O2 Mo2 O10 96.6(7) . . ?
O11 Mo2 O10 98.4(7) . . ?
O12 Mo2 O10 151.9(5) . . ?
O2 Mo2 O17 90.4(6) . . ?
O11 Mo2 O17 161.8(7) . . ?
O12 Mo2 O17 78.0(5) . . ?
O10 Mo2 O17 78.6(5) . . ?
O2 Mo2 O35 165.7(6) . . ?
O11 Mo2 O35 86.5(7) . . ?
O12 Mo2 O35 79.2(5) . . ?
O10 Mo2 O35 80.1(6) . . ?
O17 Mo2 O35 75.3(6) . . ?
O13 Mo3 O3 104.3(6) . . ?
O13 Mo3 O14 103.7(6) . . ?
O3 Mo3 O14 97.8(6) . . ?
O13 Mo3 O12 99.7(6) . . ?
O3 Mo3 O12 95.7(5) . . ?
O14 Mo3 O12 149.0(5) . . ?
O13 Mo3 O32 94.6(5) . . ?
O3 Mo3 O32 159.7(5) . . ?
O14 Mo3 O32 84.6(5) . . ?
O12 Mo3 O32 73.6(5) . . ?
O13 Mo3 O17 167.0(6) . . ?
O3 Mo3 O17 87.4(5) . . ?
O14 Mo3 O17 79.8(5) . . ?
O12 Mo3 O17 73.1(5) . . ?
O32 Mo3 O17 73.1(5) . . ?
O15 Mo4 O4 105.6(7) . . ?
O15 Mo4 O16 102.5(6) . . ?
O4 Mo4 O16 94.7(7) . . ?
O15 Mo4 O14 104.0(6) . . ?
O4 Mo4 O14 96.9(6) . . ?
O16 Mo4 O14 146.9(6) . . ?
O15 Mo4 O33 95.1(6) . . ?
O4 Mo4 O33 159.2(6) . . ?
O16 Mo4 O33 78.7(6) . . ?
O14 Mo4 O33 79.5(5) . . ?
O15 Mo4 O17 166.9(6) . . ?
O4 Mo4 O17 87.4(6) . . ?
O16 Mo4 O17 75.4(5) . . ?
O14 Mo4 O17 74.3(5) . . ?
O33 Mo4 O17 71.8(5) . . ?
O18 Mo5 O5 104.2(7) . . ?
O18 Mo5 O19 102.7(6) . . ?
O5 Mo5 O19 98.4(6) . . ?
O18 Mo5 O25 100.4(6) . . ?
O5 Mo5 O25 95.4(6) . . ?
O19 Mo5 O25 149.1(6) . . ?
O18 Mo5 O37 95.1(7) . . ?
O5 Mo5 O37 159.2(5) . . ?
O19 Mo5 O37 84.5(6) . . ?
O25 Mo5 O37 73.2(5) . . ?
O18 Mo5 O26 167.8(7) . . ?
O5 Mo5 O26 87.6(5) . . ?
O19 Mo5 O26 77.8(5) . . ?
O25 Mo5 O26 75.3(5) . . ?
O37 Mo5 O26 72.8(5) . . ?
O18 Mo5 Mo8 134.8(5) . . ?
O5 Mo5 Mo8 81.8(4) . . ?
O19 Mo5 Mo8 120.9(4) . . ?
O25 Mo5 Mo8 34.8(4) . . ?
O37 Mo5 Mo8 79.1(3) . . ?
O26 Mo5 Mo8 43.0(3) . . ?
O20 Mo6 O6 105.2(7) . . ?
O20 Mo6 O19 103.6(7) . . ?
O6 Mo6 O19 95.4(6) . . ?
O20 Mo6 O21 102.0(7) . . ?
O6 Mo6 O21 95.6(6) . . ?
O19 Mo6 O21 148.4(6) . . ?
O20 Mo6 O38 97.1(7) . . ?
O6 Mo6 O38 157.6(6) . . ?
O19 Mo6 O38 79.2(6) . . ?
O21 Mo6 O38 79.4(5) . . ?
O20 Mo6 O26 168.7(7) . . ?
O6 Mo6 O26 86.1(5) . . ?
O19 Mo6 O26 75.2(5) . . ?
O21 Mo6 O26 76.0(5) . . ?
O38 Mo6 O26 71.5(5) . . ?
O20 Mo6 Mo7 134.4(6) . . ?
O6 Mo6 Mo7 82.6(4) . . ?
O19 Mo6 Mo7 120.6(4) . . ?
O21 Mo6 Mo7 32.7(4) . . ?
O38 Mo6 Mo7 81.6(4) . . ?
O26 Mo6 Mo7 45.4(3) . . ?
O22 Mo7 O7 104.7(6) . . ?
O22 Mo7 O21 103.7(6) . . ?
O7 Mo7 O21 97.6(6) . . ?
O22 Mo7 O23 99.3(6) . . ?
O7 Mo7 O23 94.8(6) . . ?
O21 Mo7 O23 150.1(5) . . ?
O22 Mo7 O39 95.6(6) . . ?
O7 Mo7 O39 157.9(6) . . ?
O21 Mo7 O39 85.7(5) . . ?
O23 Mo7 O39 73.1(5) . . ?
O22 Mo7 O26 167.6(6) . . ?
O7 Mo7 O26 86.6(5) . . ?
O21 Mo7 O26 79.2(5) . . ?
O23 Mo7 O26 74.4(5) . . ?
O39 Mo7 O26 72.5(5) . . ?
O22 Mo7 Mo6 137.1(5) . . ?
O7 Mo7 Mo6 84.0(4) . . ?
O21 Mo7 Mo6 33.6(4) . . ?
O23 Mo7 Mo6 122.2(4) . . ?
O39 Mo7 Mo6 87.1(4) . . ?
O26 Mo7 Mo6 47.8(3) . . ?
O24 Mo8 O8 108.3(6) . . ?
O24 Mo8 O23 97.9(6) . . ?
O8 Mo8 O23 97.7(5) . . ?
O24 Mo8 O25 98.7(5) . . ?
O8 Mo8 O25 99.0(6) . . ?
O23 Mo8 O25 151.4(5) . . ?
O24 Mo8 O26 160.5(6) . . ?
O8 Mo8 O26 91.2(5) . . ?
O23 Mo8 O26 77.9(5) . . ?
O25 Mo8 O26 78.7(5) . . ?
O24 Mo8 O44 85.2(6) . . ?
O8 Mo8 O44 166.5(5) . . ?
O23 Mo8 O44 79.4(5) . . ?
O25 Mo8 O44 78.9(5) . . ?
O26 Mo8 O44 75.3(5) . . ?
O24 Mo8 Mo5 134.1(4) . . ?
O8 Mo8 Mo5 85.9(4) . . ?
O23 Mo8 Mo5 123.9(4) . . ?
O25 Mo8 Mo5 35.4(4) . . ?
O26 Mo8 Mo5 46.0(3) . . ?
O44 Mo8 Mo5 84.8(3) . . ?
O27 Mo9 O48 105.0(9) . . ?
O27 Mo9 O28 100.2(7) . . ?
O48 Mo9 O28 103.7(9) . . ?
O27 Mo9 O34 99.4(7) . . ?
O48 Mo9 O34 95.5(7) . . ?
O28 Mo9 O34 147.9(6) . . ?
O27 Mo9 O35 156.9(8) . . ?
O48 Mo9 O35 97.5(7) . . ?
O28 Mo9 O35 79.4(5) . . ?
O34 Mo9 O35 72.7(5) . . ?
O27 Mo9 O10 87.3(7) . . ?
O48 Mo9 O10 163.0(6) . . ?
O28 Mo9 O10 85.2(7) . . ?
O34 Mo9 O10 70.5(6) . . ?
O35 Mo9 O10 69.6(5) . . ?
O29 Mo10 O45 106.3(9) . . ?
O29 Mo10 O30 103.4(7) . . ?
O45 Mo10 O30 100.1(8) . . ?
O29 Mo10 O28 104.2(7) . . ?
O45 Mo10 O28 98.1(8) . . ?
O30 Mo10 O28 140.9(6) . . ?
O29 Mo10 O11 88.8(7) . . ?
O45 Mo10 O11 164.8(7) . . ?
O30 Mo10 O11 76.8(5) . . ?
O28 Mo10 O11 76.6(6) . . ?
O31 Mo11 O46 105.4(7) . . ?
O31 Mo11 O30 102.6(7) . . ?
O46 Mo11 O30 101.4(7) . . ?
O31 Mo11 O32 99.3(6) . . ?
O46 Mo11 O32 96.8(6) . . ?
O30 Mo11 O32 146.4(6) . . ?
O31 Mo11 O35 159.0(6) . . ?
O46 Mo11 O35 94.8(6) . . ?
O30 Mo11 O35 78.2(6) . . ?
O32 Mo11 O35 72.4(5) . . ?
O31 Mo11 O12 90.2(6) . . ?
O46 Mo11 O12 161.1(6) . . ?
O30 Mo11 O12 85.2(5) . . ?
O32 Mo11 O12 69.5(4) . . ?
O35 Mo11 O12 68.9(5) . . ?
O47 Mo12 O33 104.9(7) . . ?
O47 Mo12 O32 103.7(6) . . ?
O33 Mo12 O32 96.5(6) . . ?
O47 Mo12 O34 100.4(7) . . ?
O33 Mo12 O34 94.9(6) . . ?
O32 Mo12 O34 149.7(6) . . ?
O47 Mo12 O35 100.5(7) . . ?
O33 Mo12 O35 154.6(6) . . ?
O32 Mo12 O35 78.6(5) . . ?
O34 Mo12 O35 79.1(5) . . ?
O47 Mo12 O17 173.9(6) . . ?
O33 Mo12 O17 81.1(6) . . ?
O32 Mo12 O17 76.3(5) . . ?
O34 Mo12 O17 77.8(6) . . ?
O35 Mo12 O17 73.4(6) . . ?
O36 Mo13 O49 106.4(8) . . ?
O36 Mo13 O43 101.4(7) . . ?
O49 Mo13 O43 100.3(7) . . ?
O36 Mo13 O37 99.6(7) . . ?
O49 Mo13 O37 97.4(7) . . ?
O43 Mo13 O37 147.3(6) . . ?
O36 Mo13 O44 157.7(7) . . ?
O49 Mo13 O44 95.5(6) . . ?
O43 Mo13 O44 78.1(5) . . ?
O37 Mo13 O44 73.0(5) . . ?
O36 Mo13 O25 87.7(6) . . ?
O49 Mo13 O25 163.1(6) . . ?
O43 Mo13 O25 85.6(5) . . ?
O37 Mo13 O25 70.6(5) . . ?
O44 Mo13 O25 70.0(4) . . ?
O36 Mo13 Mo14 135.2(6) . . ?
O49 Mo13 Mo14 85.0(6) . . ?
O43 Mo13 Mo14 119.4(4) . . ?
O37 Mo13 Mo14 35.6(4) . . ?
O44 Mo13 Mo14 41.4(3) . . ?
O25 Mo13 Mo14 78.3(3) . . ?
O50 Mo14 O38 105.0(8) . . ?
O50 Mo14 O39 101.5(6) . . ?
O38 Mo14 O39 96.3(6) . . ?
O50 Mo14 O37 101.9(7) . . ?
O38 Mo14 O37 96.2(6) . . ?
O39 Mo14 O37 149.5(6) . . ?
O50 Mo14 O44 99.9(7) . . ?
O38 Mo14 O44 155.1(6) . . ?
O39 Mo14 O44 78.7(5) . . ?
O37 Mo14 O44 78.3(5) . . ?
O50 Mo14 O26 175.2(7) . . ?
O38 Mo14 O26 79.8(6) . . ?
O39 Mo14 O26 76.8(5) . . ?
O37 Mo14 O26 78.2(5) . . ?
O44 Mo14 O26 75.4(5) . . ?
O50 Mo14 Mo13 89.9(6) . . ?
O38 Mo14 Mo13 132.7(4) . . ?
O39 Mo14 Mo13 124.8(4) . . ?
O37 Mo14 Mo13 36.5(4) . . ?
O44 Mo14 Mo13 46.0(3) . . ?
O26 Mo14 Mo13 87.4(3) . . ?
O40 Mo15 O51 104.0(7) . . ?
O40 Mo15 O41 102.7(7) . . ?
O51 Mo15 O41 103.8(7) . . ?
O40 Mo15 O39 101.6(7) . . ?
O51 Mo15 O39 94.8(7) . . ?
O41 Mo15 O39 144.6(6) . . ?
O40 Mo15 O23 90.7(6) . . ?
O51 Mo15 O23 160.8(6) . . ?
O41 Mo15 O23 84.6(5) . . ?
O39 Mo15 O23 69.8(5) . . ?
O40 Mo15 O44 160.2(6) . . ?
O51 Mo15 O44 95.2(6) . . ?
O41 Mo15 O44 77.0(5) . . ?
O39 Mo15 O44 71.5(5) . . ?
O23 Mo15 O44 69.5(4) . . ?
O42 Mo16 O52 102.6(10) . . ?
O42 Mo16 O43 104.9(7) . . ?
O52 Mo16 O43 96.6(8) . . ?
O42 Mo16 O41 104.3(7) . . ?
O52 Mo16 O41 100.8(7) . . ?
O43 Mo16 O41 141.6(6) . . ?
O42 Mo16 O24 92.3(8) . . ?
O52 Mo16 O24 165.0(7) . . ?
O43 Mo16 O24 78.3(5) . . ?
O41 Mo16 O24 76.1(5) . . ?
Mo1 O1 Dy1 131.9(7) . . ?
Mo2 O2 Dy1 129.3(7) . . ?
Mo3 O3 Dy1 131.0(6) . . ?
Mo4 O4 Dy1 131.1(8) . . ?
Mo5 O5 Dy1 131.8(6) . . ?
Mo6 O6 Dy1 133.5(7) . . ?
Mo7 O7 Dy1 133.3(7) . . ?
Mo8 O8 Dy1 128.4(6) . . ?
Mo2 O10 Mo1 110.7(8) . . ?
Mo2 O10 Mo9 107.4(7) . . ?
Mo1 O10 Mo9 102.1(6) . . ?
Mo2 O11 Mo10 115.2(8) . . ?
Mo2 O12 Mo3 110.9(6) . . ?
Mo2 O12 Mo11 108.7(6) . . ?
Mo3 O12 Mo11 102.5(5) . . ?
Mo3 O14 Mo4 115.7(6) . . ?
Mo1 O16 Mo4 116.3(7) . . ?
Mo2 O17 Mo3 93.2(5) . . ?
Mo2 O17 Mo1 92.6(4) . . ?
Mo3 O17 Mo1 164.8(8) . . ?
Mo2 O17 Mo12 103.3(6) . . ?
Mo3 O17 Mo12 96.5(5) . . ?
Mo1 O17 Mo12 95.8(5) . . ?
Mo2 O17 Mo4 166.4(8) . . ?
Mo3 O17 Mo4 85.8(4) . . ?
Mo1 O17 Mo4 85.3(5) . . ?
Mo12 O17 Mo4 90.3(5) . . ?
Mo5 O19 Mo6 115.9(6) . . ?
Mo7 O21 Mo6 113.8(6) . . ?
Mo8 O23 Mo7 110.6(7) . . ?
Mo8 O23 Mo15 109.4(6) . . ?
Mo7 O23 Mo15 102.2(5) . . ?
Mo8 O24 Mo16 116.5(6) . . ?
Mo8 O25 Mo5 109.8(6) . . ?
Mo8 O25 Mo13 108.1(6) . . ?
Mo5 O25 Mo13 102.9(6) . . ?
Mo8 O26 Mo7 92.1(4) . . ?
Mo8 O26 Mo5 91.0(4) . . ?
Mo7 O26 Mo5 165.1(7) . . ?
Mo8 O26 Mo14 102.5(6) . . ?
Mo7 O26 Mo14 96.7(4) . . ?
Mo5 O26 Mo14 96.8(4) . . ?
Mo8 O26 Mo6 165.7(6) . . ?
Mo7 O26 Mo6 86.8(4) . . ?
Mo5 O26 Mo6 86.6(4) . . ?
Mo14 O26 Mo6 91.7(4) . . ?
Mo9 O28 Mo10 118.6(8) . . ?
Mo11 O30 Mo10 120.5(8) . . ?
Mo12 O32 Mo11 106.8(6) . . ?
Mo12 O32 Mo3 111.2(6) . . ?
Mo11 O32 Mo3 105.8(5) . . ?
Mo12 O33 Mo4 116.7(6) . . ?
Mo12 O34 Mo9 107.1(7) . . ?
Mo12 O34 Mo1 110.0(6) . . ?
Mo9 O34 Mo1 105.0(6) . . ?
Mo12 O35 Mo2 108.0(7) . . ?
Mo12 O35 Mo11 92.9(5) . . ?
Mo2 O35 Mo11 99.3(5) . . ?
Mo12 O35 Mo9 92.6(5) . . ?
Mo2 O35 Mo9 99.1(5) . . ?
Mo11 O35 Mo9 158.2(8) . . ?
Mo14 O37 Mo13 107.9(7) . . ?
Mo14 O37 Mo5 109.7(6) . . ?
Mo13 O37 Mo5 105.3(6) . . ?
Mo14 O38 Mo6 117.0(7) . . ?
Mo14 O39 Mo15 109.3(7) . . ?
Mo14 O39 Mo7 111.2(6) . . ?
Mo15 O39 Mo7 105.3(6) . . ?
Mo15 O41 Mo16 121.1(8) . . ?
Mo16 O43 Mo13 119.7(7) . . ?
Mo14 O44 Mo8 106.8(6) . . ?
Mo14 O44 Mo13 92.6(5) . . ?
Mo8 O44 Mo13 99.6(5) . . ?
Mo14 O44 Mo15 92.2(5) . . ?
Mo8 O44 Mo15 97.9(4) . . ?
Mo13 O44 Mo15 159.6(6) . . ?
C5 N1 C13 103.9(16) . . ?
C5 N1 C9B 105.8(17) . . ?
C13 N1 C9B 117(2) . . ?
C5 N1 C9A 123(2) . . ?
C13 N1 C9A 110.1(18) . . ?
C9B N1 C9A 17(2) . . ?
C5 N1 C1 112.2(16) . . ?
C13 N1 C1 109.3(17) . . ?
C9B N1 C1 108.3(19) . . ?
C9A N1 C1 98.4(15) . . ?
C2 C1 N1 112.7(18) . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 C3 108.6(19) . . ?
C1 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C4 C3 C2 109(2) . . ?
C4 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 119.7(17) . . ?
N1 C5 H5A 107.4 . . ?
C6 C5 H5A 107.4 . . ?
N1 C5 H5B 107.4 . . ?
C6 C5 H5B 107.4 . . ?
H5A C5 H5B 106.9 . . ?
C5 C6 C7 109.0(19) . . ?
C5 C6 H6A 109.9 . . ?
C7 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C7 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C6 C7 C8 109(2) . . ?
C6 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10A C9A N1 105(2) . . ?
C10A C9A H9A1 110.7 . . ?
N1 C9A H9A1 110.7 . . ?
C10A C9A H9A2 110.7 . . ?
N1 C9A H9A2 110.7 . . ?
H9A1 C9A H9A2 108.8 . . ?
C11A C10A C9A 112(3) . . ?
C11A C10A H10A 109.2 . . ?
C9A C10A H10A 109.2 . . ?
C11A C10A H10B 109.2 . . ?
C9A C10A H10B 109.2 . . ?
H10A C10A H10B 107.9 . . ?
C10A C11A C12A 157(5) . . ?
C10A C11A H11A 96.9 . . ?
C12A C11A H11A 96.9 . . ?
C10A C11A H11B 96.9 . . ?
C12A C11A H11B 96.9 . . ?
H11A C11A H11B 103.5 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N1 C9B C10B 115(3) . . ?
N1 C9B H9B1 108.4 . . ?
C10B C9B H9B1 108.4 . . ?
N1 C9B H9B2 108.4 . . ?
C10B C9B H9B2 108.4 . . ?
H9B1 C9B H9B2 107.5 . . ?
C11B C10B C9B 109(3) . . ?
C11B C10B H10C 109.9 . . ?
C9B C10B H10C 109.9 . . ?
C11B C10B H10D 109.9 . . ?
C9B C10B H10D 109.9 . . ?
H10C C10B H10D 108.3 . . ?
C10B C11B C12B 110(3) . . ?
C10B C11B H11C 109.6 . . ?
C12B C11B H11C 109.6 . . ?
C10B C11B H11D 109.6 . . ?
C12B C11B H11D 109.6 . . ?
H11C C11B H11D 108.1 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N1 C13 C14 110.8(18) . . ?
N1 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C13 114(2) . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 107(3) . . ?
C14 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
C14 C15 H15B 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 N2 C25 111(3) . . ?
C21 N2 C17 100(3) . . ?
C25 N2 C17 114(3) . . ?
C21 N2 C29 123(3) . . ?
C25 N2 C29 104(3) . . ?
C17 N2 C29 105(3) . . ?
N2 C17 C18 123(3) . . ?
N2 C17 H17A 106.6 . . ?
C18 C17 H17A 106.6 . . ?
N2 C17 H17B 106.6 . . ?
C18 C17 H17B 106.6 . . ?
H17A C17 H17B 106.6 . . ?
C17 C18 C19 114(3) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 117(4) . . ?
C20 C19 H19A 108.1 . . ?
C18 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C18 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 116(3) . . ?
N2 C21 H21A 108.3 . . ?
C22 C21 H21A 108.3 . . ?
N2 C21 H21B 108.3 . . ?
C22 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 C23 150(3) . . ?
C21 C22 H22A 99.1 . . ?
C23 C22 H22A 99.1 . . ?
C21 C22 H22B 99.1 . . ?
C23 C22 H22B 99.1 . . ?
H22A C22 H22B 104.0 . . ?
C24 C23 C22 165(3) . . ?
C24 C23 H23A 94.7 . . ?
C22 C23 H23A 94.7 . . ?
C24 C23 H23B 94.7 . . ?
C22 C23 H23B 94.7 . . ?
H23A C23 H23B 103.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 113(3) . . ?
C26 C25 H25A 108.9 . . ?
N2 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
N2 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 C27 111(4) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 109(4) . . ?
C26 C27 H27A 109.8 . . ?
C28 C27 H27A 109.8 . . ?
C26 C27 H27B 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 123(3) . . ?
C30 C29 H29A 106.5 . . ?
N2 C29 H29A 106.5 . . ?
C30 C29 H29B 106.5 . . ?
N2 C29 H29B 106.5 . . ?
H29A C29 H29B 106.5 . . ?
C31 C30 C29 125(3) . . ?
C31 C30 H30A 106.1 . . ?
C29 C30 H30A 106.1 . . ?
C31 C30 H30B 106.1 . . ?
C29 C30 H30B 106.1 . . ?
H30A C30 H30B 106.3 . . ?
C30 C31 C32 107.3(18) . . ?
C30 C31 H31A 110.2 . . ?
C32 C31 H31A 110.2 . . ?
C30 C31 H31B 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C41 N3 C45 113(2) . . ?
C41 N3 C37 112.0(19) . . ?
C45 N3 C37 105.9(19) . . ?
C41 N3 C33 103.2(18) . . ?
C45 N3 C33 112.3(19) . . ?
C37 N3 C33 110.8(19) . . ?
C34 C33 N3 115(2) . . ?
C34 C33 H33A 108.6 . . ?
N3 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
N3 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 C33 109(3) . . ?
C35 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
C35 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
C36 C35 C34 109(3) . . ?
C36 C35 H35A 109.8 . . ?
C34 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
C34 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C38 115(2) . . ?
N3 C37 H37A 108.6 . . ?
C38 C37 H37A 108.6 . . ?
N3 C37 H37B 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 C39 110(2) . . ?
C37 C38 H38A 109.6 . . ?
C39 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H38A C38 H38B 108.2 . . ?
C38 C39 C40 110(2) . . ?
C38 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 115(2) . . ?
N3 C41 H41A 108.5 . . ?
C42 C41 H41A 108.5 . . ?
N3 C41 H41B 108.5 . . ?
C42 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 C43 111(3) . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 113(3) . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 C46 117(2) . . ?
N3 C45 H45A 108.0 . . ?
C46 C45 H45A 108.0 . . ?
N3 C45 H45B 108.0 . . ?
C46 C45 H45B 108.0 . . ?
H45A C45 H45B 107.2 . . ?
C45 C46 C47 113(2) . . ?
C45 C46 H46A 109.0 . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
C47 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 103(3) . . ?
C48 C47 H47A 111.2 . . ?
C46 C47 H47A 111.2 . . ?
C48 C47 H47B 111.2 . . ?
C46 C47 H47B 111.2 . . ?
H47A C47 H47B 109.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C53 N4 C57 115(2) . . ?
C53 N4 C49 115(2) . . ?
C57 N4 C49 100.2(19) . . ?
C53 N4 C61 105.7(19) . . ?
C57 N4 C61 108(2) . . ?
C49 N4 C61 114(2) . . ?
N4 C49 C50 111(2) . . ?
N4 C49 H49A 109.5 . . ?
C50 C49 H49A 109.5 . . ?
N4 C49 H49B 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C51 C50 C49 111(2) . . ?
C51 C50 H50A 109.3 . . ?
C49 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C52 117(3) . . ?
C50 C51 H51A 108.1 . . ?
C52 C51 H51A 108.1 . . ?
C50 C51 H51B 108.1 . . ?
C52 C51 H51B 108.1 . . ?
H51A C51 H51B 107.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 C54 114(2) . . ?
N4 C53 H53A 108.7 . . ?
C54 C53 H53A 108.7 . . ?
N4 C53 H53B 108.7 . . ?
C54 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C55 C54 C53 111(3) . . ?
C55 C54 H54A 109.4 . . ?
C53 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C54 C55 C56 119(3) . . ?
C54 C55 H55A 107.6 . . ?
C56 C55 H55A 107.6 . . ?
C54 C55 H55B 107.6 . . ?
C56 C55 H55B 107.6 . . ?
H55A C55 H55B 107.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N4 C57 C58 116(2) . . ?
N4 C57 H57A 108.4 . . ?
C58 C57 H57A 108.4 . . ?
N4 C57 H57B 108.4 . . ?
C58 C57 H57B 108.4 . . ?
H57A C57 H57B 107.5 . . ?
C57 C58 C59 101.9(16) . . ?
C57 C58 H58A 111.4 . . ?
C59 C58 H58A 111.4 . . ?
C57 C58 H58B 111.4 . . ?
C59 C58 H58B 111.4 . . ?
H58A C58 H58B 109.2 . . ?
C60 C59 C58 111(4) . . ?
C60 C59 H59A 109.4 . . ?
C58 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
C58 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N4 C61 C62 115(3) . . ?
N4 C61 H61A 108.5 . . ?
C62 C61 H61A 108.5 . . ?
N4 C61 H61B 108.5 . . ?
C62 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C61 C62 C63 104(3) . . ?
C61 C62 H62A 111.1 . . ?
C63 C62 H62A 111.1 . . ?
C61 C62 H62B 111.1 . . ?
C63 C62 H62B 111.1 . . ?
H62A C62 H62B 109.0 . . ?
C64 C63 C62 105(4) . . ?
C64 C63 H63A 110.7 . . ?
C62 C63 H63A 110.7 . . ?
C64 C63 H63B 110.7 . . ?
C62 C63 H63B 110.7 . . ?
H63A C63 H63B 108.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C69 N5 C73 112(3) . . ?
C69 N5 C77 102(3) . . ?
C73 N5 C77 118(3) . . ?
C69 N5 C65 111(3) . . ?
C73 N5 C65 108(3) . . ?
C77 N5 C65 106(3) . . ?
C66 C65 N5 114(3) . . ?
C66 C65 H65A 108.7 . . ?
N5 C65 H65A 108.7 . . ?
C66 C65 H65B 108.7 . . ?
N5 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
C65 C66 C67 111(3) . . ?
C65 C66 H66A 109.3 . . ?
C67 C66 H66A 109.3 . . ?
C65 C66 H66B 109.3 . . ?
C67 C66 H66B 109.3 . . ?
H66A C66 H66B 108.0 . . ?
C66 C67 C68 98.4(15) . . ?
C66 C67 H67A 112.1 . . ?
C68 C67 H67A 112.1 . . ?
C66 C67 H67B 112.1 . . ?
C68 C67 H67B 112.1 . . ?
H67A C67 H67B 109.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N5 C69 C70 116(3) . . ?
N5 C69 H69A 108.2 . . ?
C70 C69 H69A 108.2 . . ?
N5 C69 H69B 108.2 . . ?
C70 C69 H69B 108.2 . . ?
H69A C69 H69B 107.3 . . ?
C71 C70 C69 96.3(15) . . ?
C71 C70 H70A 112.5 . . ?
C69 C70 H70A 112.5 . . ?
C71 C70 H70B 112.5 . . ?
C69 C70 H70B 112.5 . . ?
H70A C70 H70B 110.0 . . ?
C72 C71 C70 125(3) . . ?
C72 C71 H71A 106.1 . . ?
C70 C71 H71A 106.1 . . ?
C72 C71 H71B 106.1 . . ?
C70 C71 H71B 106.1 . . ?
H71A C71 H71B 106.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N5 C73 C74 108(3) . . ?
N5 C73 H73A 110.1 . . ?
C74 C73 H73A 110.1 . . ?
N5 C73 H73B 110.1 . . ?
C74 C73 H73B 110.1 . . ?
H73A C73 H73B 108.4 . . ?
C75 C74 C73 99.4(17) . . ?
C75 C74 H74A 111.9 . . ?
C73 C74 H74A 111.9 . . ?
C75 C74 H74B 111.9 . . ?
C73 C74 H74B 111.9 . . ?
H74A C74 H74B 109.6 . . ?
C74 C75 C76 115(4) . . ?
C74 C75 H75A 108.5 . . ?
C76 C75 H75A 108.5 . . ?
C74 C75 H75B 108.5 . . ?
C76 C75 H75B 108.5 . . ?
H75A C75 H75B 107.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N5 C77 C78 114(3) . . ?
N5 C77 H77A 108.6 . . ?
C78 C77 H77A 108.6 . . ?
N5 C77 H77B 108.6 . . ?
C78 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
C79 C78 C77 131(4) . . ?
C79 C78 H78A 104.6 . . ?
C77 C78 H78A 104.6 . . ?
C79 C78 H78B 104.6 . . ?
C77 C78 H78B 104.6 . . ?
H78A C78 H78B 105.7 . . ?
C80 C79 C78 134(5) . . ?
C80 C79 H79A 103.8 . . ?
C78 C79 H79A 103.8 . . ?
C80 C79 H79B 103.8 . . ?
C78 C79 H79B 103.8 . . ?
H79A C79 H79B 105.4 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.921
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         2.015
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.258
_chemical_properties_physical    'Moisture-sensitive, Efflorescent'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_HoMo8
_database_code_depnum_ccdc_archive 'CCDC 1446094'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_HoMo8               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         17 Report
RESPONSE: Most of the tetrabutylammonium cations could not be refined anisotropically due to the extreme disorder found in the butyl chains. The disorder was attributed to thermal libration caused by the quick loss of solvent molecules from the efflorescent crystal.
;
_vrf_CHEMW03_HoMo8               
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: This alert arises because the SQUEEZE procedure was used to model the diffuse contribution of the disordered solvent. The void volumes and electron numbers found with this procedure correspond to 8 acetonitrile molecules, which were added to the formula unit.
;
_vrf_PLAT241_HoMo8               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C75 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT241_HoMo8_2             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C77 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT241_HoMo8_3             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C79 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT242_HoMo8               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C66 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT242_HoMo8_2             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C70 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT242_HoMo8_3             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C78 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT342_HoMo8               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02947 Ang.
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;

# Added during the CSD deposition process: Tuesday 16th of February 2016 05:30:01 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Mo16 O52 Ho, 5(C16 H36 N), 8(C2 H3 N)'
_chemical_formula_sum            'C96 H204 Ho Mo16 N13 O52'
_chemical_formula_weight         4072.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a b'

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

_cell_length_a                   17.88390(15)
_cell_length_b                   32.8402(2)
_cell_length_c                   47.8961(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     28129.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    86981
_cell_measurement_theta_min      3.3640
_cell_measurement_theta_max      28.1450

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             16208
_exptl_absorpt_coefficient_mu    2.010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            296655
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         28.20
_diffrn_orient_matrix_UB_11      0.0081339000
_diffrn_orient_matrix_UB_12      -0.0051694000
_diffrn_orient_matrix_UB_13      -0.0140544000
_diffrn_orient_matrix_UB_21      -0.0387885000
_diffrn_orient_matrix_UB_22      -0.0002313000
_diffrn_orient_matrix_UB_23      -0.0030931000
_diffrn_orient_matrix_UB_31      0.0015705000
_diffrn_orient_matrix_UB_32      0.0209660000
_diffrn_orient_matrix_UB_33      -0.0035022000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -53.00   11.35   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6917  107.0000   36.0000 117

#__ type_ start__ end____ width___ exp.time_
  2 omega   12.00   79.10   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292 -107.0000  -61.0000 122

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   14.40   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6917  -99.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00   62.40   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292  178.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00   95.05   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292   57.0000   90.0000 191

#__ type_ start__ end____ width___ exp.time_
  6 omega  -65.00   47.75   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6917   57.0000 -150.0000 205

#__ type_ start__ end____ width___ exp.time_
  7 omega  -10.00  102.75   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292   57.0000 -180.0000 205

#__ type_ start__ end____ width___ exp.time_
  8 omega  -48.00   28.45   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292  -57.0000  -60.0000 139

#__ type_ start__ end____ width___ exp.time_
  9 omega  -10.00  102.75   0.5500   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292   57.0000  -60.0000 205

;
_reflns_number_total             33161
_reflns_number_gt                28468
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.356 0.124 0.186 193 45 ' '
2 1.144 0.124 0.686 193 45 ' '
3 0.348 0.089 0.342 75 22 ' '
4 0.152 0.089 0.842 75 22 ' '
5 0.462 0.182 0.016 276 61 ' '
6 0.038 0.182 0.516 276 61 ' '
7 0.962 0.318 0.016 276 61 ' '
8 0.538 0.318 0.516 276 61 ' '
9 0.856 0.376 0.186 193 45 ' '
10 0.644 0.376 0.686 193 45 ' '
11 0.848 0.411 0.342 75 21 ' '
12 0.652 0.411 0.842 75 21 ' '
13 0.356 0.624 0.314 193 46 ' '
14 1.144 0.624 0.814 193 46 ' '
15 0.348 0.589 0.158 75 22 ' '
16 0.152 0.589 0.658 75 22 ' '
17 0.462 0.682 0.484 276 59 ' '
18 0.038 0.682 0.984 276 59 ' '
19 0.962 0.818 0.484 276 59 ' '
20 0.538 0.818 0.984 276 60 ' '
21 0.856 0.876 0.314 194 45 ' '
22 0.644 0.876 0.814 193 46 ' '
23 0.848 0.911 0.158 75 21 ' '
24 0.652 0.911 0.658 75 22 ' '
_platon_squeeze_details          
;
Crystals of HoMo8 are extremely efflorescent and solvent loss occurs 
immediately after they are separated from their mother solutions. Therefore, 
although the crystals were quickly covered with Paratone-N oil and placed in a 
stream of cooled nitrogen (120 K), some partial loss of solvent from the 
crystal could not be avoided. Some acetonitrile molecules were found in 
difference maps exhibiting large disorder and very high isotropic thermal 
factors. As they could not be modeled satisfactorily using atomic sites, 
they were removed from the atomic list and their diffuse contribution was 
treated with the SQUEEZE program. This procedure gave void volumes and 
electron numbers per unit cell which correspond to 8 acetonitrile molecules, 
which were added to the formula unit of compound HoMo8.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0001P)²+744.4572P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         33161
_refine_ls_number_parameters     1330
_refine_ls_number_restraints     265
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0904
_refine_ls_wR_factor_ref         0.1844
_refine_ls_wR_factor_gt          0.1803
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.59296(3) 0.483275(14) 0.133769(9) 0.029 Uani 1 1 d . . .
Mo1 Mo 0.52335(6) 0.37881(3) 0.152227(18) 0.033 Uani 1 1 d . . .
Mo2 Mo 0.39924(5) 0.44222(2) 0.129508(16) 0.026 Uani 1 1 d . . .
Mo3 Mo 0.48612(5) 0.44773(3) 0.070619(16) 0.025 Uani 1 1 d . . .
Mo4 Mo 0.60992(5) 0.38484(3) 0.093431(19) 0.032 Uani 1 1 d . . .
Mo5 Mo 0.76684(5) 0.51476(3) 0.172405(18) 0.032 Uani 1 1 d . . .
Mo6 Mo 0.61407(5) 0.55339(3) 0.196217(18) 0.034 Uani 1 1 d . . .
Mo7 Mo 0.58450(5) 0.59767(3) 0.137259(19) 0.030 Uani 1 1 d . . .
Mo8 Mo 0.73793(5) 0.55899(3) 0.113497(17) 0.029 Uani 1 1 d . . .
Mo9 Mo 0.34395(6) 0.34575(3) 0.15108(2) 0.040 Uani 1 1 d . . .
Mo10 Mo 0.21424(6) 0.40878(3) 0.12793(2) 0.039 Uani 1 1 d . . .
Mo11 Mo 0.30628(5) 0.41481(3) 0.068556(19) 0.033 Uani 1 1 d . . .
Mo12 Mo 0.43091(6) 0.35202(3) 0.091905(19) 0.032 Uani 1 1 d . . .
Mo13 Mo 0.89921(6) 0.58200(4) 0.15112(2) 0.041 Uani 1 1 d . . .
Mo14 Mo 0.74473(6) 0.61966(3) 0.17397(2) 0.036 Uani 1 1 d . . .
Mo15 Mo 0.71435(6) 0.66437(3) 0.11446(2) 0.039 Uani 1 1 d . . .
Mo16 Mo 0.87322(6) 0.62640(4) 0.08991(2) 0.045 Uani 1 1 d . . .
O1 O 0.5691(4) 0.4243(2) 0.16007(14) 0.035 Uani 1 1 d . . .
O2 O 0.4604(4) 0.4791(2) 0.14073(13) 0.030 Uani 1 1 d . . .
O3 O 0.5382(4) 0.4839(2) 0.08903(14) 0.027 Uani 1 1 d . . .
O4 O 0.6470(4) 0.4282(2) 0.10857(13) 0.030 Uani 1 1 d . . .
O5 O 0.7083(4) 0.4783(2) 0.15736(13) 0.031 Uani 1 1 d . . .
O6 O 0.5750(4) 0.5122(2) 0.17904(14) 0.036 Uani 1 1 d . . .
O7 O 0.5514(4) 0.5501(2) 0.12683(14) 0.031 Uani 1 1 d . . .
O8 O 0.6842(4) 0.5172(2) 0.10557(14) 0.029 Uani 1 1 d . . .
O9 O 0.5301(6) 0.3504(3) 0.18135(17) 0.051 Uani 1 1 d . . .
O10 O 0.4205(5) 0.4025(2) 0.15827(15) 0.038 Uani 1 1 d . . .
O11 O 0.3112(4) 0.4563(2) 0.14074(15) 0.036 Uani 1 1 d . . .
O12 O 0.3912(4) 0.4581(2) 0.09096(14) 0.031 Uani 1 1 d . . .
O13 O 0.4677(4) 0.4694(2) 0.03969(14) 0.036 Uani 1 1 d . . .
O14 O 0.5640(4) 0.4117(2) 0.06170(14) 0.031 Uani 1 1 d . . .
O15 O 0.6829(5) 0.3602(2) 0.07910(18) 0.043 Uani 1 1 d . . .
O16 O 0.5950(5) 0.3558(2) 0.12834(16) 0.043 Uani 1 1 d . . .
O17 O 0.4907(4) 0.4078(2) 0.11036(14) 0.033 Uani 1 1 d . . .
O18 O 0.8390(5) 0.4882(3) 0.18689(16) 0.043 Uani 1 1 d . . .
O19 O 0.7084(4) 0.5275(2) 0.20383(14) 0.037 Uani 1 1 d . . .
O20 O 0.5733(5) 0.5549(3) 0.22816(16) 0.046 Uani 1 1 d . . .
O21 O 0.5600(4) 0.5940(2) 0.17540(15) 0.032 Uani 1 1 d . . .
O22 O 0.5222(5) 0.6311(2) 0.12438(18) 0.041 Uani 1 1 d . . .
O23 O 0.6634(4) 0.6004(2) 0.10737(15) 0.034 Uani 1 1 d . . .
O24 O 0.7927(4) 0.5695(2) 0.08513(15) 0.035 Uani 1 1 d . . .
O25 O 0.8126(4) 0.5333(2) 0.13673(15) 0.033 Uani 1 1 d . . .
O26 O 0.6863(4) 0.5634(2) 0.15484(15) 0.033 Uani 1 1 d . . .
O27 O 0.3674(6) 0.3309(3) 0.18387(19) 0.058 Uani 1 1 d . . .
O28 O 0.2646(5) 0.3821(3) 0.15853(17) 0.045 Uani 1 1 d . . .
O29 O 0.1512(5) 0.4394(3) 0.14358(17) 0.047 Uani 1 1 d . . .
O30 O 0.2353(4) 0.4369(2) 0.09370(16) 0.037 Uani 1 1 d . . .
O31 O 0.3010(5) 0.4477(3) 0.04155(16) 0.044 Uani 1 1 d . . .
O32 O 0.4123(4) 0.3938(2) 0.06333(14) 0.031 Uani 1 1 d . . .
O33 O 0.5243(5) 0.3408(2) 0.08178(16) 0.038 Uani 1 1 d . . .
O34 O 0.4440(5) 0.3368(2) 0.13143(15) 0.038 Uani 1 1 d . . .
O35 O 0.3448(4) 0.3867(2) 0.11121(15) 0.035 Uani 1 1 d . . .
O36 O 0.9559(5) 0.5442(3) 0.16198(19) 0.050 Uani 1 1 d . . .
O37 O 0.8193(4) 0.5761(3) 0.18027(15) 0.040 Uani 1 1 d . . .
O38 O 0.6857(5) 0.6058(2) 0.20222(15) 0.040 Uani 1 1 d . . .
O39 O 0.6662(4) 0.6443(2) 0.15027(16) 0.037 Uani 1 1 d . . .
O40 O 0.6390(5) 0.6858(2) 0.0986(2) 0.048 Uani 1 1 d . . .
O41 O 0.7763(5) 0.6505(2) 0.08433(18) 0.045 Uani 1 1 d . . .
O42 O 0.9068(5) 0.6180(3) 0.0575(2) 0.058 Uani 1 1 d . . .
O43 O 0.9222(4) 0.5863(3) 0.11225(17) 0.042 Uani 1 1 d . . .
O44 O 0.7927(4) 0.6138(2) 0.13366(17) 0.039 Uani 1 1 d . . .
O45 O 0.2997(6) 0.3055(3) 0.1365(2) 0.056 Uani 1 1 d . . .
O46 O 0.1642(5) 0.3689(3) 0.1152(2) 0.055 Uani 1 1 d . . .
O47 O 0.2631(5) 0.3716(2) 0.05745(17) 0.043 Uani 1 1 d . . .
O48 O 0.3809(5) 0.3126(2) 0.08012(17) 0.044 Uani 1 1 d . . .
O49 O 0.9383(5) 0.6251(3) 0.16382(19) 0.054 Uani 1 1 d . . .
O50 O 0.7918(5) 0.6608(3) 0.18551(19) 0.050 Uani 1 1 d . . .
O51 O 0.7606(5) 0.7038(3) 0.1300(2) 0.052 Uani 1 1 d . . .
O52 O 0.9214(6) 0.6678(3) 0.1018(2) 0.064 Uani 1 1 d . . .
N1 N 0.5661(6) 0.5990(3) 0.02857(18) 0.044 Uani 1 1 d . . .
C1 C 0.5221(8) 0.5955(5) 0.0556(2) 0.050 Uani 1 1 d . . .
H1A H 0.5518 0.5803 0.0690 0.060 Uiso 1 1 calc R . .
H1B H 0.5147 0.6226 0.0632 0.060 Uiso 1 1 calc R . .
C2 C 0.4477(7) 0.5753(4) 0.0528(2) 0.045 Uani 1 1 d . . .
H2A H 0.4539 0.5494 0.0434 0.054 Uiso 1 1 calc R . .
H2B H 0.4154 0.5922 0.0414 0.054 Uiso 1 1 calc R . .
C3 C 0.4106(7) 0.5683(4) 0.0809(2) 0.042 Uani 1 1 d . . .
H3A H 0.4393 0.5483 0.0912 0.050 Uiso 1 1 calc R . .
H3B H 0.4114 0.5935 0.0914 0.050 Uiso 1 1 calc R . .
C4 C 0.3317(8) 0.5539(5) 0.0785(3) 0.058 Uani 1 1 d . . .
H4A H 0.3109 0.5507 0.0968 0.087 Uiso 1 1 calc R . .
H4B H 0.3307 0.5282 0.0689 0.087 Uiso 1 1 calc R . .
H4C H 0.3029 0.5735 0.0683 0.087 Uiso 1 1 calc R . .
C5 C 0.5903(7) 0.5584(4) 0.0180(2) 0.044 Uani 1 1 d . . .
H5A H 0.6124 0.5624 -0.0003 0.053 Uiso 1 1 calc R . .
H5B H 0.5458 0.5420 0.0154 0.053 Uiso 1 1 calc R . .
C6 C 0.6453(8) 0.5337(4) 0.0354(3) 0.050 Uani 1 1 d . . .
H6A H 0.6250 0.5296 0.0540 0.060 Uiso 1 1 calc R . .
H6B H 0.6919 0.5486 0.0372 0.060 Uiso 1 1 calc R . .
C7 C 0.6601(8) 0.4921(4) 0.0216(3) 0.051 Uani 1 1 d . . .
H7A H 0.6134 0.4772 0.0202 0.061 Uiso 1 1 calc R . .
H7B H 0.6789 0.4963 0.0028 0.061 Uiso 1 1 calc R . .
C8 C 0.7166(9) 0.4667(6) 0.0381(4) 0.076 Uani 1 1 d . . .
H8A H 0.7246 0.4412 0.0288 0.113 Uiso 1 1 calc R . .
H8B H 0.6975 0.4617 0.0566 0.113 Uiso 1 1 calc R . .
H8C H 0.7630 0.4812 0.0394 0.113 Uiso 1 1 calc R . .
C9 C 0.6337(10) 0.6260(5) 0.0349(3) 0.077 Uani 1 1 d . A .
H9A H 0.6619 0.6138 0.0501 0.093 Uiso 1 1 calc R . .
H9B H 0.6160 0.6523 0.0412 0.093 Uiso 1 1 calc R . .
C10 C 0.6862(11) 0.6323(6) 0.0099(3) 0.084 Uani 1 1 d DU . .
H10A H 0.6585 0.6357 -0.0074 0.101 Uiso 0.37 1 calc PR A 1
H10B H 0.7213 0.6099 0.0079 0.101 Uiso 0.37 1 calc PR A 1
H10C H 0.6574 0.6447 -0.0050 0.101 Uiso 0.63 1 calc PR A 2
H10D H 0.7018 0.6056 0.0034 0.101 Uiso 0.63 1 calc PR A 2
C11A C 0.726(3) 0.6724(13) 0.0188(8) 0.097 Uani 0.37 1 d PDU A 1
H11A H 0.6881 0.6931 0.0216 0.117 Uiso 0.37 1 calc PR A 1
H11B H 0.7499 0.6677 0.0367 0.117 Uiso 0.37 1 calc PR A 1
C12A C 0.785(3) 0.690(2) -0.0013(10) 0.124 Uani 0.37 1 d PDU A 1
H12A H 0.8130 0.7109 0.0079 0.186 Uiso 0.37 1 calc PR A 1
H12B H 0.7613 0.7006 -0.0176 0.186 Uiso 0.37 1 calc PR A 1
H12C H 0.8191 0.6684 -0.0068 0.186 Uiso 0.37 1 calc PR A 1
C11B C 0.7568(14) 0.6582(9) 0.0144(7) 0.106 Uani 0.63 1 d PDU A 2
H11C H 0.7904 0.6566 -0.0014 0.127 Uiso 0.63 1 calc PR A 2
H11D H 0.7833 0.6501 0.0312 0.127 Uiso 0.63 1 calc PR A 2
C12B C 0.7227(18) 0.7012(8) 0.0174(8) 0.124 Uani 0.63 1 d PDU A 2
H12D H 0.7618 0.7205 0.0211 0.186 Uiso 0.63 1 calc PR A 2
H12E H 0.6876 0.7014 0.0326 0.186 Uiso 0.63 1 calc PR A 2
H12F H 0.6976 0.7085 0.0004 0.186 Uiso 0.63 1 calc PR A 2
C13 C 0.5173(9) 0.6167(4) 0.0055(2) 0.052 Uani 1 1 d . . .
H13A H 0.4752 0.5986 0.0024 0.063 Uiso 1 1 calc R . .
H13B H 0.5461 0.6176 -0.0117 0.063 Uiso 1 1 calc R . .
C14 C 0.4876(11) 0.6596(5) 0.0119(3) 0.068 Uani 1 1 d . . .
H14A H 0.4624 0.6594 0.0298 0.082 Uiso 1 1 calc R . .
H14B H 0.5293 0.6784 0.0130 0.082 Uiso 1 1 calc R . .
C15 C 0.4338(13) 0.6738(6) -0.0105(3) 0.088 Uani 1 1 d . . .
H15A H 0.4243 0.7027 -0.0079 0.105 Uiso 1 1 calc R . .
H15B H 0.4570 0.6703 -0.0286 0.105 Uiso 1 1 calc R . .
C16 C 0.3638(12) 0.6522(6) -0.0100(4) 0.093 Uani 1 1 d . . .
H16A H 0.3316 0.6627 -0.0244 0.139 Uiso 1 1 calc R . .
H16B H 0.3404 0.6558 0.0079 0.139 Uiso 1 1 calc R . .
H16C H 0.3727 0.6238 -0.0132 0.139 Uiso 1 1 calc R . .
N2 N 0.4204(8) 0.4423(4) 0.2397(2) 0.063 Uani 1 1 d . . .
C17 C 0.4917(9) 0.4392(5) 0.2224(3) 0.068 Uani 1 1 d . . .
H17A H 0.4892 0.4594 0.2077 0.082 Uiso 1 1 calc R . .
H17B H 0.4927 0.4127 0.2136 0.082 Uiso 1 1 calc R . .
C18 C 0.5663(9) 0.4451(5) 0.2384(3) 0.068 Uani 1 1 d . . .
H18A H 0.5747 0.4739 0.2415 0.081 Uiso 1 1 calc R . .
H18B H 0.5629 0.4319 0.2564 0.081 Uiso 1 1 calc R . .
C19 C 0.6323(10) 0.4273(6) 0.2221(3) 0.073 Uani 1 1 d . . .
H19A H 0.6214 0.3991 0.2176 0.087 Uiso 1 1 calc R . .
H19B H 0.6378 0.4421 0.2047 0.087 Uiso 1 1 calc R . .
C20 C 0.7042(10) 0.4291(7) 0.2377(4) 0.093 Uani 1 1 d . . .
H20A H 0.7435 0.4178 0.2264 0.139 Uiso 1 1 calc R . .
H20B H 0.6999 0.4137 0.2547 0.139 Uiso 1 1 calc R . .
H20C H 0.7158 0.4569 0.2421 0.139 Uiso 1 1 calc R . .
C21 C 0.4197(12) 0.4808(6) 0.2551(3) 0.087 Uani 1 1 d . . .
H21A H 0.4684 0.4856 0.2635 0.104 Uiso 1 1 calc R . .
H21B H 0.3829 0.4796 0.2700 0.104 Uiso 1 1 calc R . .
C22 C 0.3997(10) 0.5172(5) 0.2341(3) 0.072 Uani 1 1 d . . .
H22A H 0.4347 0.5177 0.2187 0.087 Uiso 1 1 calc R . .
H22B H 0.3496 0.5137 0.2267 0.087 Uiso 1 1 calc R . .
C23 C 0.4050(15) 0.5574(6) 0.2513(4) 0.104 Uani 1 1 d . . .
H23A H 0.3723 0.5558 0.2675 0.125 Uiso 1 1 calc R . .
H23B H 0.4558 0.5613 0.2579 0.125 Uiso 1 1 calc R . .
C24 C 0.3815(14) 0.5940(6) 0.2326(5) 0.113 Uani 1 1 d . . .
H24A H 0.3821 0.6186 0.2434 0.169 Uiso 1 1 calc R . .
H24B H 0.3320 0.5894 0.2254 0.169 Uiso 1 1 calc R . .
H24C H 0.4159 0.5965 0.2173 0.169 Uiso 1 1 calc R . .
C25 C 0.3537(10) 0.4330(6) 0.2214(3) 0.076 Uani 1 1 d . . .
H25A H 0.3516 0.4530 0.2065 0.091 Uiso 1 1 calc R . .
H25B H 0.3605 0.4065 0.2130 0.091 Uiso 1 1 calc R . .
C26 C 0.2822(11) 0.4334(7) 0.2364(4) 0.100 Uani 1 1 d . . .
H26A H 0.2811 0.4567 0.2488 0.120 Uiso 1 1 calc R . .
H26B H 0.2787 0.4091 0.2478 0.120 Uiso 1 1 calc R . .
C27 C 0.2133(12) 0.4354(7) 0.2167(4) 0.093 Uani 1 1 d . . .
H27A H 0.2199 0.4168 0.2011 0.111 Uiso 1 1 calc R . .
H27B H 0.1685 0.4275 0.2267 0.111 Uiso 1 1 calc R . .
C28 C 0.2057(16) 0.4788(8) 0.2061(6) 0.151 Uani 1 1 d . . .
H28A H 0.1627 0.4808 0.1942 0.226 Uiso 1 1 calc R . .
H28B H 0.2497 0.4861 0.1957 0.226 Uiso 1 1 calc R . .
H28C H 0.2000 0.4970 0.2216 0.226 Uiso 1 1 calc R . .
C29 C 0.4228(10) 0.4074(6) 0.2631(3) 0.080 Uani 1 1 d . . .
H29A H 0.4662 0.4122 0.2748 0.096 Uiso 1 1 calc R . .
H29B H 0.3790 0.4106 0.2749 0.096 Uiso 1 1 calc R . .
C30 C 0.4253(13) 0.3644(5) 0.2534(4) 0.108 Uani 1 1 d DU B .
H30A H 0.3742 0.3551 0.2511 0.130 Uiso 1 1 calc R . .
H30B H 0.4483 0.3641 0.2351 0.130 Uiso 1 1 calc R . .
C31 C 0.4642(15) 0.3344(8) 0.2706(5) 0.135 Uani 1 1 d DU . .
H31A H 0.4630 0.3085 0.2609 0.162 Uiso 0.58 1 calc PR B 1
H31B H 0.4363 0.3310 0.2878 0.162 Uiso 0.58 1 calc PR B 1
H31C H 0.4331 0.3104 0.2729 0.162 Uiso 0.42 1 calc PR B 2
H31D H 0.4742 0.3457 0.2889 0.162 Uiso 0.42 1 calc PR B 2
C32A C 0.5458(18) 0.3438(10) 0.2782(10) 0.127 Uani 0.58 1 d PDU B 1
H32A H 0.5656 0.3221 0.2894 0.152 Uiso 0.58 1 calc PR B 1
H32B H 0.5480 0.3689 0.2884 0.152 Uiso 0.58 1 calc PR B 1
H32C H 0.5748 0.3464 0.2614 0.152 Uiso 0.58 1 calc PR B 1
C32B C 0.5396(17) 0.3224(11) 0.2560(13) 0.195 Uani 0.42 1 d PDU B 2
H32D H 0.5658 0.3030 0.2674 0.234 Uiso 0.42 1 calc PR B 2
H32E H 0.5700 0.3463 0.2537 0.234 Uiso 0.42 1 calc PR B 2
H32F H 0.5293 0.3107 0.2381 0.234 Uiso 0.42 1 calc PR B 2
N3 N 0.4633(8) 0.7374(3) 0.1562(3) 0.062 Uani 1 1 d . . .
C33 C 0.5034(8) 0.7770(3) 0.1489(3) 0.058 Uani 1 1 d . . .
H33A H 0.4714 0.7928 0.1367 0.069 Uiso 1 1 calc R . .
H33B H 0.5104 0.7925 0.1659 0.069 Uiso 1 1 calc R . .
C34 C 0.5777(11) 0.7719(5) 0.1351(4) 0.078 Uani 1 1 d . . .
H34A H 0.6115 0.7573 0.1473 0.094 Uiso 1 1 calc R . .
H34B H 0.5721 0.7563 0.1180 0.094 Uiso 1 1 calc R . .
C35 C 0.6087(13) 0.8131(7) 0.1286(5) 0.106 Uani 1 1 d . . .
H35A H 0.5738 0.8274 0.1166 0.127 Uiso 1 1 calc R . .
H35B H 0.6131 0.8284 0.1459 0.127 Uiso 1 1 calc R . .
C36 C 0.6785(12) 0.8118(8) 0.1155(6) 0.133 Uani 1 1 d . . .
H36A H 0.6964 0.8390 0.1127 0.199 Uiso 1 1 calc R . .
H36B H 0.6739 0.7983 0.0978 0.199 Uiso 1 1 calc R . .
H36C H 0.7131 0.7971 0.1271 0.199 Uiso 1 1 calc R . .
C37 C 0.4454(9) 0.7133(4) 0.1296(3) 0.063 Uani 1 1 d . . .
H37A H 0.4919 0.7077 0.1199 0.076 Uiso 1 1 calc R . .
H37B H 0.4239 0.6873 0.1350 0.076 Uiso 1 1 calc R . .
C38 C 0.3926(11) 0.7341(5) 0.1096(4) 0.078 Uani 1 1 d . . .
H38A H 0.4137 0.7599 0.1038 0.093 Uiso 1 1 calc R . .
H38B H 0.3454 0.7394 0.1189 0.093 Uiso 1 1 calc R . .
C39 C 0.3795(12) 0.7069(5) 0.0840(4) 0.090 Uani 1 1 d . . .
H39A H 0.4271 0.7007 0.0752 0.108 Uiso 1 1 calc R . .
H39B H 0.3570 0.6814 0.0898 0.108 Uiso 1 1 calc R . .
C40 C 0.3288(15) 0.7277(7) 0.0630(5) 0.124 Uani 1 1 d . . .
H40A H 0.3208 0.7100 0.0473 0.185 Uiso 1 1 calc R . .
H40B H 0.3519 0.7525 0.0567 0.185 Uiso 1 1 calc R . .
H40C H 0.2817 0.7339 0.0716 0.185 Uiso 1 1 calc R . .
C41 C 0.3938(8) 0.7498(4) 0.1717(3) 0.062 Uani 1 1 d . . .
H41A H 0.3634 0.7664 0.1594 0.074 Uiso 1 1 calc R . .
H41B H 0.4085 0.7667 0.1874 0.074 Uiso 1 1 calc R . .
C42 C 0.3457(10) 0.7154(5) 0.1827(4) 0.077 Uani 1 1 d . . .
H42A H 0.3736 0.7003 0.1966 0.093 Uiso 1 1 calc R . .
H42B H 0.3340 0.6970 0.1674 0.093 Uiso 1 1 calc R . .
C43 C 0.2722(11) 0.7308(7) 0.1958(5) 0.098 Uani 1 1 d . . .
H43A H 0.2842 0.7508 0.2100 0.118 Uiso 1 1 calc R . .
H43B H 0.2431 0.7445 0.1815 0.118 Uiso 1 1 calc R . .
C44 C 0.2259(12) 0.6983(7) 0.2085(5) 0.115 Uani 1 1 d . . .
H44A H 0.1800 0.7098 0.2153 0.172 Uiso 1 1 calc R . .
H44B H 0.2527 0.6861 0.2237 0.172 Uiso 1 1 calc R . .
H44C H 0.2148 0.6780 0.1947 0.172 Uiso 1 1 calc R . .
C45 C 0.5128(9) 0.7098(4) 0.1738(3) 0.060 Uani 1 1 d . . .
H45A H 0.5561 0.7023 0.1627 0.072 Uiso 1 1 calc R . .
H45B H 0.4853 0.6851 0.1778 0.072 Uiso 1 1 calc R . .
C46 C 0.5405(9) 0.7278(5) 0.2016(3) 0.063 Uani 1 1 d . . .
H46A H 0.5686 0.7525 0.1979 0.076 Uiso 1 1 calc R . .
H46B H 0.4978 0.7350 0.2130 0.076 Uiso 1 1 calc R . .
C47 C 0.5899(12) 0.6978(5) 0.2175(4) 0.086 Uani 1 1 d . . .
H47A H 0.6268 0.6863 0.2050 0.103 Uiso 1 1 calc R . .
H47B H 0.6161 0.7119 0.2323 0.103 Uiso 1 1 calc R . .
C48 C 0.5434(14) 0.6645(6) 0.2296(4) 0.111 Uani 1 1 d . . .
H48A H 0.5750 0.6457 0.2394 0.166 Uiso 1 1 calc R . .
H48B H 0.5175 0.6505 0.2149 0.166 Uiso 1 1 calc R . .
H48C H 0.5076 0.6760 0.2424 0.166 Uiso 1 1 calc R . .
N4 N 1.0814(7) 0.5217(4) 0.0760(3) 0.088 Uani 1 1 d DU . .
C49 C 1.1339(8) 0.5243(6) 0.1009(3) 0.083 Uani 1 1 d DU . .
H49A H 1.1419 0.4970 0.1081 0.099 Uiso 1 1 calc R . .
H49B H 1.1818 0.5345 0.0945 0.099 Uiso 1 1 calc R . .
C50 C 1.1069(9) 0.5511(6) 0.1246(3) 0.085 Uani 1 1 d DU . .
H50A H 1.0970 0.5784 0.1178 0.102 Uiso 1 1 calc R . .
H50B H 1.0609 0.5402 0.1323 0.102 Uiso 1 1 calc R . .
C51 C 1.1663(10) 0.5525(6) 0.1469(4) 0.093 Uani 1 1 d DU . .
H51A H 1.2115 0.5641 0.1391 0.111 Uiso 1 1 calc R . .
H51B H 1.1776 0.5250 0.1529 0.111 Uiso 1 1 calc R . .
C52 C 1.1427(13) 0.5775(7) 0.1721(4) 0.108 Uani 1 1 d DU . .
H52A H 1.1824 0.5777 0.1856 0.163 Uiso 1 1 calc R . .
H52B H 1.0988 0.5657 0.1803 0.163 Uiso 1 1 calc R . .
H52C H 1.1321 0.6049 0.1664 0.163 Uiso 1 1 calc R . .
C53 C 1.0051(8) 0.5057(5) 0.0850(3) 0.078 Uani 1 1 d DU . .
H53A H 0.9724 0.5057 0.0688 0.094 Uiso 1 1 calc R . .
H53B H 0.9841 0.5245 0.0985 0.094 Uiso 1 1 calc R . .
C54 C 1.0044(10) 0.4626(5) 0.0978(4) 0.089 Uani 1 1 d DU . .
H54A H 1.0146 0.4428 0.0833 0.107 Uiso 1 1 calc R . .
H54B H 1.0439 0.4606 0.1116 0.107 Uiso 1 1 calc R . .
C55 C 0.9294(10) 0.4521(7) 0.1117(4) 0.100 Uani 1 1 d DU . .
H55A H 0.9314 0.4243 0.1184 0.120 Uiso 1 1 calc R . .
H55B H 0.9226 0.4697 0.1278 0.120 Uiso 1 1 calc R . .
C56 C 0.8616(12) 0.4567(7) 0.0925(5) 0.118 Uani 1 1 d DU . .
H56A H 0.8171 0.4495 0.1025 0.177 Uiso 1 1 calc R . .
H56B H 0.8673 0.4391 0.0766 0.177 Uiso 1 1 calc R . .
H56C H 0.8580 0.4844 0.0863 0.177 Uiso 1 1 calc R . .
C57 C 1.1199(11) 0.4927(6) 0.0561(3) 0.107 Uani 1 1 d DU . .
H57A H 1.1267 0.4668 0.0655 0.129 Uiso 1 1 calc R . .
H57B H 1.1692 0.5034 0.0518 0.129 Uiso 1 1 calc R . .
C58 C 1.0785(12) 0.4850(8) 0.0285(3) 0.140 Uani 1 1 d DU . .
H58A H 1.0632 0.5103 0.0198 0.168 Uiso 1 1 calc R . .
H58B H 1.0351 0.4678 0.0312 0.168 Uiso 1 1 calc R . .
C59 C 1.1399(14) 0.4630(9) 0.0111(3) 0.142 Uani 1 1 d DU . .
H59A H 1.1866 0.4780 0.0121 0.171 Uiso 1 1 calc R . .
H59B H 1.1483 0.4358 0.0184 0.171 Uiso 1 1 calc R . .
C60 C 1.1142(15) 0.4607(9) -0.0181(4) 0.132 Uani 1 1 d DU . .
H60A H 1.1498 0.4456 -0.0289 0.199 Uiso 1 1 calc R . .
H60B H 1.1097 0.4877 -0.0255 0.199 Uiso 1 1 calc R . .
H60C H 1.0665 0.4474 -0.0187 0.199 Uiso 1 1 calc R . .
C61 C 1.0670(9) 0.5636(6) 0.0630(4) 0.097 Uani 1 1 d DU . .
H61A H 1.0321 0.5602 0.0477 0.117 Uiso 1 1 calc R . .
H61B H 1.0428 0.5806 0.0769 0.117 Uiso 1 1 calc R . .
C62 C 1.1351(10) 0.5862(7) 0.0521(5) 0.130 Uani 1 1 d DU . .
H62A H 1.1591 0.5706 0.0375 0.156 Uiso 1 1 calc R . .
H62B H 1.1710 0.5903 0.0671 0.156 Uiso 1 1 calc R . .
C63 C 1.1087(13) 0.6275(8) 0.0407(6) 0.167 Uani 1 1 d DU . .
H63A H 1.0858 0.6434 0.0555 0.200 Uiso 1 1 calc R . .
H63B H 1.0721 0.6234 0.0260 0.200 Uiso 1 1 calc R . .
C64 C 1.1783(14) 0.6498(11) 0.0291(7) 0.204 Uani 1 1 d DU . .
H64A H 1.1635 0.6757 0.0216 0.305 Uiso 1 1 calc R . .
H64B H 1.2008 0.6336 0.0146 0.305 Uiso 1 1 calc R . .
H64C H 1.2138 0.6540 0.0439 0.305 Uiso 1 1 calc R . .
N5 N 0.5544(12) 0.2244(6) 0.1564(4) 0.125 Uiso 1 1 d D . .
C65 C 0.5088(12) 0.2517(8) 0.1772(5) 0.154 Uiso 1 1 d D . .
H65A H 0.5441 0.2652 0.1895 0.185 Uiso 1 1 calc R . .
H65B H 0.4838 0.2727 0.1665 0.185 Uiso 1 1 calc R . .
C66 C 0.4489(16) 0.2301(9) 0.1959(6) 0.141 Uiso 1 1 d D . .
H66A H 0.4022 0.2280 0.1856 0.169 Uiso 1 1 calc R . .
H66B H 0.4656 0.2028 0.2003 0.169 Uiso 1 1 calc R . .
C67 C 0.436(2) 0.2542(12) 0.2233(7) 0.239 Uiso 1 1 d D . .
H67A H 0.4203 0.2821 0.2199 0.287 Uiso 1 1 calc R . .
H67B H 0.4784 0.2535 0.2357 0.287 Uiso 1 1 calc R . .
C68 C 0.370(2) 0.2268(13) 0.2337(9) 0.249 Uiso 1 1 d D . .
H68A H 0.3517 0.2369 0.2513 0.373 Uiso 1 1 calc R . .
H68B H 0.3872 0.1993 0.2361 0.373 Uiso 1 1 calc R . .
H68C H 0.3300 0.2272 0.2203 0.373 Uiso 1 1 calc R . .
C69 C 0.6015(15) 0.1923(8) 0.1711(6) 0.151 Uiso 1 1 d D . .
H69A H 0.6270 0.1759 0.1572 0.181 Uiso 1 1 calc R . .
H69B H 0.5689 0.1744 0.1816 0.181 Uiso 1 1 calc R . .
C70 C 0.6612(12) 0.2113(7) 0.1914(5) 0.120 Uiso 1 1 d D . .
H70A H 0.7056 0.2198 0.1814 0.144 Uiso 1 1 calc R . .
H70B H 0.6408 0.2344 0.2015 0.144 Uiso 1 1 calc R . .
C71 C 0.679(2) 0.1756(10) 0.2114(7) 0.194 Uiso 1 1 d D . .
H71A H 0.6961 0.1524 0.2007 0.232 Uiso 1 1 calc R . .
H71B H 0.6330 0.1675 0.2210 0.232 Uiso 1 1 calc R . .
C72 C 0.739(2) 0.1874(12) 0.2334(8) 0.224 Uiso 1 1 d D . .
H72A H 0.7497 0.1643 0.2450 0.335 Uiso 1 1 calc R . .
H72B H 0.7206 0.2093 0.2448 0.335 Uiso 1 1 calc R . .
H72C H 0.7837 0.1959 0.2240 0.335 Uiso 1 1 calc R . .
C73 C 0.4989(14) 0.2011(8) 0.1385(5) 0.163 Uiso 1 1 d D . .
H73A H 0.4700 0.1826 0.1501 0.196 Uiso 1 1 calc R . .
H73B H 0.5253 0.1851 0.1246 0.196 Uiso 1 1 calc R . .
C74 C 0.4466(13) 0.2321(8) 0.1241(6) 0.178 Uiso 1 1 d D . .
H74A H 0.4746 0.2530 0.1144 0.214 Uiso 1 1 calc R . .
H74B H 0.4127 0.2447 0.1374 0.214 Uiso 1 1 calc R . .
C75 C 0.4039(17) 0.2032(12) 0.1032(7) 0.249 Uiso 1 1 d D . .
H75A H 0.3880 0.2177 0.0865 0.299 Uiso 1 1 calc R . .
H75B H 0.4342 0.1800 0.0978 0.299 Uiso 1 1 calc R . .
C76 C 0.3363(17) 0.1904(10) 0.1216(7) 0.180 Uiso 1 1 d D . .
H76A H 0.3056 0.1714 0.1115 0.270 Uiso 1 1 calc R . .
H76B H 0.3073 0.2140 0.1263 0.270 Uiso 1 1 calc R . .
H76C H 0.3541 0.1778 0.1384 0.270 Uiso 1 1 calc R . .
C77 C 0.604(2) 0.2515(11) 0.1377(6) 0.220 Uiso 1 1 d D . .
H77A H 0.6496 0.2577 0.1479 0.264 Uiso 1 1 calc R . .
H77B H 0.5781 0.2769 0.1345 0.264 Uiso 1 1 calc R . .
C78 C 0.6265(14) 0.2329(9) 0.1087(6) 0.158 Uiso 1 1 d D . .
H78A H 0.6541 0.2079 0.1119 0.190 Uiso 1 1 calc R . .
H78B H 0.5812 0.2259 0.0987 0.190 Uiso 1 1 calc R . .
C79 C 0.6736(18) 0.2609(12) 0.0904(7) 0.264 Uiso 1 1 d D . .
H79A H 0.7127 0.2723 0.1021 0.316 Uiso 1 1 calc R . .
H79B H 0.6420 0.2833 0.0846 0.316 Uiso 1 1 calc R . .
C80 C 0.711(2) 0.2433(12) 0.0642(8) 0.215 Uiso 1 1 d D . .
H80A H 0.7326 0.2650 0.0535 0.323 Uiso 1 1 calc R . .
H80B H 0.6742 0.2294 0.0531 0.323 Uiso 1 1 calc R . .
H80C H 0.7494 0.2244 0.0696 0.323 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
Ho1 O7 2.341(7) . ?
Ho1 O1 2.350(8) . ?
Ho1 O3 2.356(7) . ?
Ho1 O5 2.358(7) . ?
Ho1 O4 2.381(7) . ?
Ho1 O6 2.389(7) . ?
Ho1 O8 2.394(7) . ?
Ho1 O2 2.399(7) . ?
Mo1 O9 1.683(8) . ?
Mo1 O1 1.744(8) . ?
Mo1 O16 1.877(8) . ?
Mo1 O10 2.018(8) . ?
Mo1 O34 2.216(9) . ?
Mo1 O17 2.296(7) . ?
Mo1 Mo4 3.2197(13) . ?
Mo2 O2 1.718(7) . ?
Mo2 O11 1.728(7) . ?
Mo2 O12 1.924(7) . ?
Mo2 O10 1.935(7) . ?
Mo2 O17 2.189(7) . ?
Mo2 O35 2.246(8) . ?
Mo3 O13 1.676(7) . ?
Mo3 O3 1.747(7) . ?
Mo3 O14 1.878(7) . ?
Mo3 O12 1.986(7) . ?
Mo3 O32 2.237(7) . ?
Mo3 O17 2.312(6) . ?
Mo3 Mo4 3.2188(12) . ?
Mo4 O15 1.682(8) . ?
Mo4 O4 1.729(7) . ?
Mo4 O14 1.938(7) . ?
Mo4 O16 1.943(8) . ?
Mo4 O33 2.179(8) . ?
Mo4 O17 2.403(8) . ?
Mo5 O18 1.704(8) . ?
Mo5 O5 1.745(7) . ?
Mo5 O19 1.880(7) . ?
Mo5 O25 1.990(7) . ?
Mo5 O37 2.255(9) . ?
Mo5 O26 2.309(7) . ?
Mo5 Mo8 3.2153(12) . ?
Mo6 O20 1.696(8) . ?
Mo6 O6 1.731(8) . ?
Mo6 O19 1.924(8) . ?
Mo6 O21 1.927(7) . ?
Mo6 O38 2.166(8) . ?
Mo6 O26 2.388(8) . ?
Mo7 O22 1.682(8) . ?
Mo7 O7 1.743(7) . ?
Mo7 O21 1.883(7) . ?
Mo7 O23 2.012(8) . ?
Mo7 O39 2.207(8) . ?
Mo7 O26 2.300(7) . ?
Mo8 O24 1.710(8) . ?
Mo8 O8 1.716(7) . ?
Mo8 O23 1.928(7) . ?
Mo8 O25 1.932(7) . ?
Mo8 O26 2.190(8) . ?
Mo8 O44 2.265(8) . ?
Mo9 O45 1.693(10) . ?
Mo9 O27 1.697(9) . ?
Mo9 O28 1.888(8) . ?
Mo9 O34 2.043(8) . ?
Mo9 O35 2.335(7) . ?
Mo9 O10 2.338(9) . ?
Mo10 O29 1.687(8) . ?
Mo10 O46 1.699(9) . ?
Mo10 O30 1.918(7) . ?
Mo10 O28 1.931(8) . ?
Mo10 O11 2.412(8) . ?
Mo11 O31 1.687(8) . ?
Mo11 O47 1.700(8) . ?
Mo11 O30 1.894(8) . ?
Mo11 O32 2.034(8) . ?
Mo11 O12 2.340(8) . ?
Mo11 O35 2.346(7) . ?
Mo12 O48 1.672(8) . ?
Mo12 O33 1.778(8) . ?
Mo12 O32 1.966(7) . ?
Mo12 O34 1.972(8) . ?
Mo12 O35 2.127(8) . ?
Mo12 O17 2.299(8) . ?
Mo13 O36 1.684(9) . ?
Mo13 O49 1.692(9) . ?
Mo13 O43 1.912(8) . ?
Mo13 O37 2.007(8) . ?
Mo13 O44 2.327(7) . ?
Mo13 O25 2.331(8) . ?
Mo13 Mo14 3.2188(15) . ?
Mo14 O50 1.685(8) . ?
Mo14 O38 1.775(8) . ?
Mo14 O37 1.977(8) . ?
Mo14 O39 1.978(8) . ?
Mo14 O44 2.122(8) . ?
Mo14 O26 2.313(7) . ?
Mo15 O40 1.700(8) . ?
Mo15 O51 1.708(9) . ?
Mo15 O41 1.876(9) . ?
Mo15 O39 2.029(8) . ?
Mo15 O23 2.314(8) . ?
Mo15 O44 2.360(7) . ?
Mo16 O42 1.688(10) . ?
Mo16 O52 1.708(10) . ?
Mo16 O43 1.910(8) . ?
Mo16 O41 1.924(9) . ?
Mo16 O24 2.370(8) . ?
N1 C5 1.492(16) . ?
N1 C1 1.521(14) . ?
N1 C13 1.523(15) . ?
N1 C9 1.527(16) . ?
C1 C2 1.492(18) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.516(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.491(18) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.523(17) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.542(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.529(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.54(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11B 1.539(18) . ?
C10 C11A 1.559(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C11A C12A 1.543(19) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C11B C12B 1.545(19) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13 C14 1.54(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.51(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.44(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N2 C21 1.46(2) . ?
N2 C25 1.51(2) . ?
N2 C17 1.524(19) . ?
N2 C29 1.60(2) . ?
C17 C18 1.55(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.53(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.49(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.60(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.56(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.56(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.46(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.55(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.52(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.49(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.459(17) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32A 1.536(19) . ?
C31 C32B 1.569(19) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
N3 C41 1.506(18) . ?
N3 C45 1.519(18) . ?
N3 C33 1.526(18) . ?
N3 C37 1.532(16) . ?
C33 C34 1.49(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.49(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.40(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.51(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.538(19) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.52(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.51(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.54(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.48(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.539(19) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.53(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.49(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
N4 C57 1.516(14) . ?
N4 C49 1.520(15) . ?
N4 C53 1.526(15) . ?
N4 C61 1.532(15) . ?
C49 C50 1.516(16) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.506(16) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.519(16) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.543(16) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.535(16) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.530(16) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.533(16) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.557(16) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.471(16) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.519(16) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.536(17) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.548(18) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
N5 C73 1.517(17) . ?
N5 C69 1.521(17) . ?
N5 C77 1.542(18) . ?
N5 C65 1.571(17) . ?
C65 C66 1.565(18) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.550(18) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.564(19) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.574(17) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.547(18) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.559(19) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.545(18) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.579(18) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.556(19) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.570(18) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.525(19) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.535(19) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 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
O7 Ho1 O1 142.4(2) . . ?
O7 Ho1 O3 74.4(2) . . ?
O1 Ho1 O3 114.8(2) . . ?
O7 Ho1 O5 114.2(2) . . ?
O1 Ho1 O5 81.1(3) . . ?
O3 Ho1 O5 143.2(2) . . ?
O7 Ho1 O4 140.3(2) . . ?
O1 Ho1 O4 73.6(2) . . ?
O3 Ho1 O4 73.4(2) . . ?
O5 Ho1 O4 80.5(2) . . ?
O7 Ho1 O6 73.4(2) . . ?
O1 Ho1 O6 79.4(3) . . ?
O3 Ho1 O6 140.0(2) . . ?
O5 Ho1 O6 73.1(2) . . ?
O4 Ho1 O6 144.8(2) . . ?
O7 Ho1 O8 72.5(2) . . ?
O1 Ho1 O8 144.1(2) . . ?
O3 Ho1 O8 76.5(2) . . ?
O5 Ho1 O8 72.9(2) . . ?
O4 Ho1 O8 78.0(2) . . ?
O6 Ho1 O8 114.7(3) . . ?
O7 Ho1 O2 76.1(2) . . ?
O1 Ho1 O2 72.5(2) . . ?
O3 Ho1 O2 73.5(2) . . ?
O5 Ho1 O2 142.6(2) . . ?
O4 Ho1 O2 115.4(2) . . ?
O6 Ho1 O2 76.3(2) . . ?
O8 Ho1 O2 141.2(2) . . ?
O9 Mo1 O1 105.3(4) . . ?
O9 Mo1 O16 103.5(4) . . ?
O1 Mo1 O16 98.9(4) . . ?
O9 Mo1 O10 99.2(4) . . ?
O1 Mo1 O10 93.8(3) . . ?
O16 Mo1 O10 149.9(3) . . ?
O9 Mo1 O34 94.2(4) . . ?
O1 Mo1 O34 158.5(3) . . ?
O16 Mo1 O34 85.0(3) . . ?
O10 Mo1 O34 73.8(3) . . ?
O9 Mo1 O17 166.5(4) . . ?
O1 Mo1 O17 87.2(3) . . ?
O16 Mo1 O17 79.0(3) . . ?
O10 Mo1 O17 74.5(3) . . ?
O34 Mo1 O17 72.7(3) . . ?
O9 Mo1 Mo4 136.4(3) . . ?
O1 Mo1 Mo4 84.8(2) . . ?
O16 Mo1 Mo4 33.2(2) . . ?
O10 Mo1 Mo4 122.7(2) . . ?
O34 Mo1 Mo4 87.31(19) . . ?
O17 Mo1 Mo4 48.15(19) . . ?
O2 Mo2 O11 107.1(3) . . ?
O2 Mo2 O12 99.0(3) . . ?
O11 Mo2 O12 99.1(3) . . ?
O2 Mo2 O10 97.4(3) . . ?
O11 Mo2 O10 98.0(3) . . ?
O12 Mo2 O10 151.7(3) . . ?
O2 Mo2 O17 91.1(3) . . ?
O11 Mo2 O17 161.8(3) . . ?
O12 Mo2 O17 78.1(3) . . ?
O10 Mo2 O17 78.7(3) . . ?
O2 Mo2 O35 166.1(3) . . ?
O11 Mo2 O35 86.8(3) . . ?
O12 Mo2 O35 79.2(3) . . ?
O10 Mo2 O35 79.4(3) . . ?
O17 Mo2 O35 75.0(3) . . ?
O13 Mo3 O3 105.2(3) . . ?
O13 Mo3 O14 102.3(3) . . ?
O3 Mo3 O14 98.5(3) . . ?
O13 Mo3 O12 101.1(3) . . ?
O3 Mo3 O12 95.2(3) . . ?
O14 Mo3 O12 148.6(3) . . ?
O13 Mo3 O32 94.7(3) . . ?
O3 Mo3 O32 158.6(3) . . ?
O14 Mo3 O32 84.4(3) . . ?
O12 Mo3 O32 73.0(3) . . ?
O13 Mo3 O17 167.2(3) . . ?
O3 Mo3 O17 87.2(3) . . ?
O14 Mo3 O17 78.7(3) . . ?
O12 Mo3 O17 73.9(3) . . ?
O32 Mo3 O17 72.6(3) . . ?
O13 Mo3 Mo4 135.0(3) . . ?
O3 Mo3 Mo4 84.2(2) . . ?
O14 Mo3 Mo4 33.1(2) . . ?
O12 Mo3 Mo4 122.1(2) . . ?
O32 Mo3 Mo4 87.16(19) . . ?
O17 Mo3 Mo4 48.14(19) . . ?
O15 Mo4 O4 105.6(4) . . ?
O15 Mo4 O14 103.1(4) . . ?
O4 Mo4 O14 96.7(3) . . ?
O15 Mo4 O16 102.8(4) . . ?
O4 Mo4 O16 95.5(3) . . ?
O14 Mo4 O16 147.1(3) . . ?
O15 Mo4 O33 97.0(3) . . ?
O4 Mo4 O33 157.4(3) . . ?
O14 Mo4 O33 78.7(3) . . ?
O16 Mo4 O33 78.3(3) . . ?
O15 Mo4 O17 167.8(3) . . ?
O4 Mo4 O17 86.6(3) . . ?
O14 Mo4 O17 75.3(3) . . ?
O16 Mo4 O17 75.0(3) . . ?
O33 Mo4 O17 70.8(3) . . ?
O15 Mo4 Mo3 134.7(3) . . ?
O4 Mo4 Mo3 83.0(2) . . ?
O14 Mo4 Mo3 31.9(2) . . ?
O16 Mo4 Mo3 120.8(2) . . ?
O33 Mo4 Mo3 81.7(2) . . ?
O17 Mo4 Mo3 45.78(15) . . ?
O15 Mo4 Mo1 134.5(3) . . ?
O4 Mo4 Mo1 82.4(2) . . ?
O14 Mo4 Mo1 120.7(2) . . ?
O16 Mo4 Mo1 31.9(2) . . ?
O33 Mo4 Mo1 81.1(2) . . ?
O17 Mo4 Mo1 45.37(16) . . ?
Mo3 Mo4 Mo1 90.32(3) . . ?
O18 Mo5 O5 105.8(4) . . ?
O18 Mo5 O19 102.0(4) . . ?
O5 Mo5 O19 98.7(3) . . ?
O18 Mo5 O25 101.2(3) . . ?
O5 Mo5 O25 95.8(3) . . ?
O19 Mo5 O25 148.0(3) . . ?
O18 Mo5 O37 94.2(4) . . ?
O5 Mo5 O37 158.6(3) . . ?
O19 Mo5 O37 84.1(3) . . ?
O25 Mo5 O37 72.5(3) . . ?
O18 Mo5 O26 166.9(4) . . ?
O5 Mo5 O26 87.1(3) . . ?
O19 Mo5 O26 77.9(3) . . ?
O25 Mo5 O26 74.5(3) . . ?
O37 Mo5 O26 72.7(3) . . ?
O18 Mo5 Mo8 135.2(3) . . ?
O5 Mo5 Mo8 81.4(2) . . ?
O19 Mo5 Mo8 120.8(2) . . ?
O25 Mo5 Mo8 34.3(2) . . ?
O37 Mo5 Mo8 79.02(19) . . ?
O26 Mo5 Mo8 42.91(19) . . ?
O20 Mo6 O6 106.1(4) . . ?
O20 Mo6 O19 102.6(4) . . ?
O6 Mo6 O19 95.7(4) . . ?
O20 Mo6 O21 103.4(4) . . ?
O6 Mo6 O21 95.3(3) . . ?
O19 Mo6 O21 147.6(3) . . ?
O20 Mo6 O38 96.4(4) . . ?
O6 Mo6 O38 157.4(3) . . ?
O19 Mo6 O38 78.9(3) . . ?
O21 Mo6 O38 79.3(3) . . ?
O20 Mo6 O26 167.8(3) . . ?
O6 Mo6 O26 86.0(3) . . ?
O19 Mo6 O26 75.1(3) . . ?
O21 Mo6 O26 75.4(3) . . ?
O38 Mo6 O26 71.4(3) . . ?
O22 Mo7 O7 104.8(3) . . ?
O22 Mo7 O21 104.1(4) . . ?
O7 Mo7 O21 98.2(3) . . ?
O22 Mo7 O23 100.0(4) . . ?
O7 Mo7 O23 94.3(3) . . ?
O21 Mo7 O23 149.0(3) . . ?
O22 Mo7 O39 95.1(3) . . ?
O7 Mo7 O39 158.0(3) . . ?
O21 Mo7 O39 85.7(3) . . ?
O23 Mo7 O39 72.9(3) . . ?
O22 Mo7 O26 168.0(3) . . ?
O7 Mo7 O26 86.3(3) . . ?
O21 Mo7 O26 78.4(3) . . ?
O23 Mo7 O26 74.2(3) . . ?
O39 Mo7 O26 73.3(3) . . ?
O24 Mo8 O8 107.8(3) . . ?
O24 Mo8 O23 97.6(3) . . ?
O8 Mo8 O23 98.2(3) . . ?
O24 Mo8 O25 98.6(3) . . ?
O8 Mo8 O25 99.5(3) . . ?
O23 Mo8 O25 150.9(3) . . ?
O24 Mo8 O26 161.2(3) . . ?
O8 Mo8 O26 91.0(3) . . ?
O23 Mo8 O26 78.4(3) . . ?
O25 Mo8 O26 78.4(3) . . ?
O24 Mo8 O44 86.0(3) . . ?
O8 Mo8 O44 166.1(3) . . ?
O23 Mo8 O44 78.7(3) . . ?
O25 Mo8 O44 78.6(3) . . ?
O26 Mo8 O44 75.2(3) . . ?
O24 Mo8 Mo5 134.1(2) . . ?
O8 Mo8 Mo5 85.6(2) . . ?
O23 Mo8 Mo5 124.3(2) . . ?
O25 Mo8 Mo5 35.5(2) . . ?
O26 Mo8 Mo5 45.89(18) . . ?
O44 Mo8 Mo5 85.1(2) . . ?
O45 Mo9 O27 105.8(5) . . ?
O45 Mo9 O28 102.7(4) . . ?
O27 Mo9 O28 101.1(4) . . ?
O45 Mo9 O34 96.1(4) . . ?
O27 Mo9 O34 99.7(4) . . ?
O28 Mo9 O34 146.7(3) . . ?
O45 Mo9 O35 96.6(4) . . ?
O27 Mo9 O35 157.0(4) . . ?
O28 Mo9 O35 78.2(3) . . ?
O34 Mo9 O35 72.6(3) . . ?
O45 Mo9 O10 163.2(3) . . ?
O27 Mo9 O10 87.1(4) . . ?
O28 Mo9 O10 84.8(3) . . ?
O34 Mo9 O10 70.7(3) . . ?
O35 Mo9 O10 70.0(3) . . ?
O29 Mo10 O46 105.5(5) . . ?
O29 Mo10 O30 102.9(4) . . ?
O46 Mo10 O30 99.7(4) . . ?
O29 Mo10 O28 104.2(4) . . ?
O46 Mo10 O28 99.6(4) . . ?
O30 Mo10 O28 140.8(3) . . ?
O29 Mo10 O11 88.9(4) . . ?
O46 Mo10 O11 165.6(4) . . ?
O30 Mo10 O11 76.4(3) . . ?
O28 Mo10 O11 76.4(3) . . ?
O31 Mo11 O47 105.5(4) . . ?
O31 Mo11 O30 101.9(4) . . ?
O47 Mo11 O30 102.3(4) . . ?
O31 Mo11 O32 100.1(3) . . ?
O47 Mo11 O32 95.9(4) . . ?
O30 Mo11 O32 146.4(3) . . ?
O31 Mo11 O12 90.0(3) . . ?
O47 Mo11 O12 160.9(3) . . ?
O30 Mo11 O12 84.9(3) . . ?
O32 Mo11 O12 70.0(3) . . ?
O31 Mo11 O35 159.4(3) . . ?
O47 Mo11 O35 94.4(3) . . ?
O30 Mo11 O35 78.1(3) . . ?
O32 Mo11 O35 72.5(3) . . ?
O12 Mo11 O35 69.5(2) . . ?
O48 Mo12 O33 104.4(4) . . ?
O48 Mo12 O32 102.4(4) . . ?
O33 Mo12 O32 96.5(3) . . ?
O48 Mo12 O34 101.0(4) . . ?
O33 Mo12 O34 95.6(3) . . ?
O32 Mo12 O34 149.9(3) . . ?
O48 Mo12 O35 100.0(4) . . ?
O33 Mo12 O35 155.5(3) . . ?
O32 Mo12 O35 78.9(3) . . ?
O34 Mo12 O35 78.7(3) . . ?
O48 Mo12 O17 175.0(4) . . ?
O33 Mo12 O17 80.4(3) . . ?
O32 Mo12 O17 77.9(3) . . ?
O34 Mo12 O17 77.2(3) . . ?
O35 Mo12 O17 75.1(3) . . ?
O36 Mo13 O49 104.9(4) . . ?
O36 Mo13 O43 103.0(4) . . ?
O49 Mo13 O43 101.5(4) . . ?
O36 Mo13 O37 98.2(4) . . ?
O49 Mo13 O37 97.1(4) . . ?
O43 Mo13 O37 146.9(3) . . ?
O36 Mo13 O44 159.0(4) . . ?
O49 Mo13 O44 95.3(4) . . ?
O43 Mo13 O44 78.0(3) . . ?
O37 Mo13 O44 73.1(3) . . ?
O36 Mo13 O25 89.2(3) . . ?
O49 Mo13 O25 162.7(4) . . ?
O43 Mo13 O25 84.6(3) . . ?
O37 Mo13 O25 70.5(3) . . ?
O44 Mo13 O25 70.0(3) . . ?
O36 Mo13 Mo14 134.0(3) . . ?
O49 Mo13 Mo14 84.9(3) . . ?
O43 Mo13 Mo14 119.2(2) . . ?
O37 Mo13 Mo14 35.8(2) . . ?
O44 Mo13 Mo14 41.2(2) . . ?
O25 Mo13 Mo14 78.09(17) . . ?
O50 Mo14 O38 104.6(4) . . ?
O50 Mo14 O37 101.1(4) . . ?
O38 Mo14 O37 95.7(4) . . ?
O50 Mo14 O39 102.4(4) . . ?
O38 Mo14 O39 96.9(4) . . ?
O37 Mo14 O39 149.5(3) . . ?
O50 Mo14 O44 99.7(4) . . ?
O38 Mo14 O44 155.6(3) . . ?
O37 Mo14 O44 78.5(3) . . ?
O39 Mo14 O44 78.6(3) . . ?
O50 Mo14 O26 175.2(4) . . ?
O38 Mo14 O26 80.2(3) . . ?
O37 Mo14 O26 77.7(3) . . ?
O39 Mo14 O26 77.2(3) . . ?
O44 Mo14 O26 75.5(3) . . ?
O50 Mo14 Mo13 89.4(3) . . ?
O38 Mo14 Mo13 132.2(3) . . ?
O37 Mo14 Mo13 36.4(2) . . ?
O39 Mo14 Mo13 124.8(2) . . ?
O44 Mo14 Mo13 46.3(2) . . ?
O26 Mo14 Mo13 86.91(18) . . ?
O40 Mo15 O51 105.3(4) . . ?
O40 Mo15 O41 103.0(4) . . ?
O51 Mo15 O41 103.6(4) . . ?
O40 Mo15 O39 100.2(4) . . ?
O51 Mo15 O39 94.7(4) . . ?
O41 Mo15 O39 145.3(3) . . ?
O40 Mo15 O23 89.9(3) . . ?
O51 Mo15 O23 160.6(4) . . ?
O41 Mo15 O23 84.2(3) . . ?
O39 Mo15 O23 70.3(3) . . ?
O40 Mo15 O44 159.5(4) . . ?
O51 Mo15 O44 94.4(4) . . ?
O41 Mo15 O44 77.2(3) . . ?
O39 Mo15 O44 72.2(3) . . ?
O23 Mo15 O44 69.7(3) . . ?
O42 Mo16 O52 104.9(5) . . ?
O42 Mo16 O43 103.9(4) . . ?
O52 Mo16 O43 97.6(4) . . ?
O42 Mo16 O41 105.1(4) . . ?
O52 Mo16 O41 100.0(4) . . ?
O43 Mo16 O41 140.8(3) . . ?
O42 Mo16 O24 90.0(4) . . ?
O52 Mo16 O24 165.1(4) . . ?
O43 Mo16 O24 77.8(3) . . ?
O41 Mo16 O24 76.3(3) . . ?
Mo1 O1 Ho1 132.5(4) . . ?
Mo2 O2 Ho1 128.7(3) . . ?
Mo3 O3 Ho1 132.4(4) . . ?
Mo4 O4 Ho1 133.0(4) . . ?
Mo5 O5 Ho1 132.5(4) . . ?
Mo6 O6 Ho1 133.5(4) . . ?
Mo7 O7 Ho1 133.8(4) . . ?
Mo8 O8 Ho1 129.0(3) . . ?
Mo2 O10 Mo1 109.7(4) . . ?
Mo2 O10 Mo9 108.5(4) . . ?
Mo1 O10 Mo9 101.9(3) . . ?
Mo2 O11 Mo10 113.7(4) . . ?
Mo2 O12 Mo3 111.2(3) . . ?
Mo2 O12 Mo11 108.9(3) . . ?
Mo3 O12 Mo11 103.1(3) . . ?
Mo3 O14 Mo4 115.0(3) . . ?
Mo1 O16 Mo4 114.9(4) . . ?
Mo2 O17 Mo1 92.2(2) . . ?
Mo2 O17 Mo12 103.0(3) . . ?
Mo1 O17 Mo12 97.1(3) . . ?
Mo2 O17 Mo3 91.5(3) . . ?
Mo1 O17 Mo3 164.4(4) . . ?
Mo12 O17 Mo3 96.8(3) . . ?
Mo2 O17 Mo4 165.1(4) . . ?
Mo1 O17 Mo4 86.5(2) . . ?
Mo12 O17 Mo4 91.9(3) . . ?
Mo3 O17 Mo4 86.1(2) . . ?
Mo5 O19 Mo6 115.7(4) . . ?
Mo7 O21 Mo6 115.4(4) . . ?
Mo8 O23 Mo7 110.2(4) . . ?
Mo8 O23 Mo15 110.2(3) . . ?
Mo7 O23 Mo15 102.3(3) . . ?
Mo8 O24 Mo16 115.5(4) . . ?
Mo8 O25 Mo5 110.1(3) . . ?
Mo8 O25 Mo13 109.3(3) . . ?
Mo5 O25 Mo13 103.3(3) . . ?
Mo8 O26 Mo7 92.0(3) . . ?
Mo8 O26 Mo5 91.2(3) . . ?
Mo7 O26 Mo5 164.9(4) . . ?
Mo8 O26 Mo14 102.7(3) . . ?
Mo7 O26 Mo14 96.4(3) . . ?
Mo5 O26 Mo14 97.3(3) . . ?
Mo8 O26 Mo6 165.8(4) . . ?
Mo7 O26 Mo6 86.7(3) . . ?
Mo5 O26 Mo6 86.6(2) . . ?
Mo14 O26 Mo6 91.5(2) . . ?
Mo9 O28 Mo10 119.6(4) . . ?
Mo11 O30 Mo10 119.4(4) . . ?
Mo12 O32 Mo11 108.0(3) . . ?
Mo12 O32 Mo3 110.1(3) . . ?
Mo11 O32 Mo3 105.2(3) . . ?
Mo12 O33 Mo4 116.9(3) . . ?
Mo12 O34 Mo9 107.6(4) . . ?
Mo12 O34 Mo1 110.5(3) . . ?
Mo9 O34 Mo1 105.3(3) . . ?
Mo12 O35 Mo2 106.9(3) . . ?
Mo12 O35 Mo9 93.0(3) . . ?
Mo2 O35 Mo9 98.7(3) . . ?
Mo12 O35 Mo11 92.6(3) . . ?
Mo2 O35 Mo11 98.5(3) . . ?
Mo9 O35 Mo11 159.6(4) . . ?
Mo14 O37 Mo13 107.8(4) . . ?
Mo14 O37 Mo5 109.9(3) . . ?
Mo13 O37 Mo5 105.4(3) . . ?
Mo14 O38 Mo6 117.0(4) . . ?
Mo14 O39 Mo15 108.5(4) . . ?
Mo14 O39 Mo7 110.4(3) . . ?
Mo15 O39 Mo7 105.5(3) . . ?
Mo15 O41 Mo16 121.7(4) . . ?
Mo16 O43 Mo13 119.8(4) . . ?
Mo14 O44 Mo8 106.6(3) . . ?
Mo14 O44 Mo13 92.6(3) . . ?
Mo8 O44 Mo13 98.7(3) . . ?
Mo14 O44 Mo15 92.9(3) . . ?
Mo8 O44 Mo15 97.8(3) . . ?
Mo13 O44 Mo15 160.3(4) . . ?
C5 N1 C1 111.8(9) . . ?
C5 N1 C13 105.1(9) . . ?
C1 N1 C13 110.5(11) . . ?
C5 N1 C9 110.9(12) . . ?
C1 N1 C9 106.6(9) . . ?
C13 N1 C9 112.2(11) . . ?
C2 C1 N1 114.9(9) . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
N1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 C3 112.3(10) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 113.3(11) . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 118.5(10) . . ?
N1 C5 H5A 107.7 . . ?
C6 C5 H5A 107.7 . . ?
N1 C5 H5B 107.7 . . ?
C6 C5 H5B 107.7 . . ?
H5A C5 H5B 107.1 . . ?
C5 C6 C7 110.4(10) . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 112.0(13) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 114.0(11) . . ?
N1 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11B 117.8(18) . . ?
C9 C10 C11A 100.4(14) . . ?
C11B C10 C11A 28(3) . . ?
C9 C10 H10A 111.7 . . ?
C11B C10 H10A 118.4 . . ?
C11A C10 H10A 111.7 . . ?
C9 C10 H10B 111.7 . . ?
C11B C10 H10B 84.3 . . ?
C11A C10 H10B 111.7 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 107.9 . . ?
C11B C10 H10C 107.9 . . ?
C11A C10 H10C 95.1 . . ?
H10A C10 H10C 18.9 . . ?
H10B C10 H10C 126.1 . . ?
C9 C10 H10D 107.9 . . ?
C11B C10 H10D 107.9 . . ?
C11A C10 H10D 135.9 . . ?
H10A C10 H10D 88.6 . . ?
H10B C10 H10D 25.8 . . ?
H10C C10 H10D 107.2 . . ?
C12A C11A C10 117(3) . . ?
C12A C11A H11A 108.0 . . ?
C10 C11A H11A 108.0 . . ?
C12A C11A H11B 108.0 . . ?
C10 C11A H11B 108.0 . . ?
H11A C11A H11B 107.3 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10 C11B C12B 101.2(18) . . ?
C10 C11B H11C 111.5 . . ?
C12B C11B H11C 111.5 . . ?
C10 C11B H11D 111.5 . . ?
C12B C11B H11D 111.5 . . ?
H11C C11B H11D 109.3 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N1 C13 C14 113.8(10) . . ?
N1 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N1 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 111.3(12) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 112.9(16) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 N2 C25 117.3(14) . . ?
C21 N2 C17 109.8(13) . . ?
C25 N2 C17 109.3(10) . . ?
C21 N2 C29 105.5(11) . . ?
C25 N2 C29 106.4(13) . . ?
C17 N2 C29 108.1(12) . . ?
N2 C17 C18 116.4(11) . . ?
N2 C17 H17A 108.2 . . ?
C18 C17 H17A 108.2 . . ?
N2 C17 H17B 108.2 . . ?
C18 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C19 C18 C17 111.5(12) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 113.3(15) . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 109.3(13) . . ?
N2 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
N2 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C23 C22 C21 106.7(14) . . ?
C23 C22 H22A 110.4 . . ?
C21 C22 H22A 110.4 . . ?
C23 C22 H22B 110.4 . . ?
C21 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
C24 C23 C22 109.4(17) . . ?
C24 C23 H23A 109.8 . . ?
C22 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 113.8(14) . . ?
C26 C25 H25A 108.8 . . ?
N2 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
N2 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 C27 113.3(16) . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 108(2) . . ?
C28 C27 H27A 110.1 . . ?
C26 C27 H27A 110.1 . . ?
C28 C27 H27B 110.1 . . ?
C26 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 117.4(13) . . ?
C30 C29 H29A 107.9 . . ?
N2 C29 H29A 107.9 . . ?
C30 C29 H29B 107.9 . . ?
N2 C29 H29B 107.9 . . ?
H29A C29 H29B 107.2 . . ?
C31 C30 C29 119(2) . . ?
C31 C30 H30A 107.7 . . ?
C29 C30 H30A 107.7 . . ?
C31 C30 H30B 107.7 . . ?
C29 C30 H30B 107.7 . . ?
H30A C30 H30B 107.1 . . ?
C30 C31 C32A 117(3) . . ?
C30 C31 C32B 109.2(18) . . ?
C32A C31 C32B 49(3) . . ?
C30 C31 H31A 108.1 . . ?
C32A C31 H31A 108.1 . . ?
C32B C31 H31A 65.5 . . ?
C30 C31 H31B 108.1 . . ?
C32A C31 H31B 108.1 . . ?
C32B C31 H31B 142.3 . . ?
H31A C31 H31B 107.3 . . ?
C30 C31 H31C 109.8 . . ?
C32A C31 H31C 132.9 . . ?
C32B C31 H31C 109.8 . . ?
H31A C31 H31C 47.9 . . ?
H31B C31 H31C 61.1 . . ?
C30 C31 H31D 109.8 . . ?
C32A C31 H31D 62.2 . . ?
C32B C31 H31D 109.8 . . ?
H31A C31 H31D 140.8 . . ?
H31B C31 H31D 50.9 . . ?
H31C C31 H31D 108.3 . . ?
C31 C32A H32A 109.5 . . ?
C31 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31 C32B H32D 109.5 . . ?
C31 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C41 N3 C45 111.6(12) . . ?
C41 N3 C33 105.7(10) . . ?
C45 N3 C33 111.1(12) . . ?
C41 N3 C37 112.2(12) . . ?
C45 N3 C37 106.0(9) . . ?
C33 N3 C37 110.3(12) . . ?
C34 C33 N3 115.1(11) . . ?
C34 C33 H33A 108.5 . . ?
N3 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
N3 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C35 C34 C33 108.7(14) . . ?
C35 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C36 C35 C34 113(2) . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 115.1(11) . . ?
C38 C37 H37A 108.5 . . ?
N3 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
N3 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 C39 109.9(12) . . ?
C37 C38 H38A 109.7 . . ?
C39 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C38 111.1(14) . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 116.0(11) . . ?
N3 C41 H41A 108.3 . . ?
C42 C41 H41A 108.3 . . ?
N3 C41 H41B 108.3 . . ?
C42 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 C43 112.4(14) . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 C42 114.1(18) . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 C46 116.0(11) . . ?
N3 C45 H45A 108.3 . . ?
C46 C45 H45A 108.3 . . ?
N3 C45 H45B 108.3 . . ?
C46 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C47 C46 C45 111.8(13) . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 110.2(18) . . ?
C48 C47 H47A 109.6 . . ?
C46 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
C46 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C57 N4 C49 104.4(11) . . ?
C57 N4 C53 111.4(14) . . ?
C49 N4 C53 110.5(12) . . ?
C57 N4 C61 112.7(13) . . ?
C49 N4 C61 111.9(14) . . ?
C53 N4 C61 105.9(11) . . ?
C50 C49 N4 115.1(12) . . ?
C50 C49 H49A 108.5 . . ?
N4 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
N4 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C51 C50 C49 109.0(13) . . ?
C51 C50 H50A 109.9 . . ?
C49 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
C49 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
C50 C51 C52 112.6(16) . . ?
C50 C51 H51A 109.1 . . ?
C52 C51 H51A 109.1 . . ?
C50 C51 H51B 109.1 . . ?
C52 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 C54 115.9(12) . . ?
N4 C53 H53A 108.3 . . ?
C54 C53 H53A 108.3 . . ?
N4 C53 H53B 108.3 . . ?
C54 C53 H53B 108.3 . . ?
H53A C53 H53B 107.4 . . ?
C55 C54 C53 112.6(15) . . ?
C55 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C56 C55 C54 114.1(18) . . ?
C56 C55 H55A 108.7 . . ?
C54 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
C54 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N4 C57 C58 115.2(13) . . ?
N4 C57 H57A 108.5 . . ?
C58 C57 H57A 108.5 . . ?
N4 C57 H57B 108.5 . . ?
C58 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C57 C58 C59 101.4(12) . . ?
C57 C58 H58A 111.5 . . ?
C59 C58 H58A 111.5 . . ?
C57 C58 H58B 111.5 . . ?
C59 C58 H58B 111.5 . . ?
H58A C58 H58B 109.3 . . ?
C60 C59 C58 108.2(17) . . ?
C60 C59 H59A 110.1 . . ?
C58 C59 H59A 110.1 . . ?
C60 C59 H59B 110.1 . . ?
C58 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N4 116.2(13) . . ?
C62 C61 H61A 108.2 . . ?
N4 C61 H61A 108.2 . . ?
C62 C61 H61B 108.2 . . ?
N4 C61 H61B 108.2 . . ?
H61A C61 H61B 107.4 . . ?
C61 C62 C63 107.8(15) . . ?
C61 C62 H62A 110.1 . . ?
C63 C62 H62A 110.1 . . ?
C61 C62 H62B 110.1 . . ?
C63 C62 H62B 110.1 . . ?
H62A C62 H62B 108.5 . . ?
C62 C63 C64 107.4(19) . . ?
C62 C63 H63A 110.2 . . ?
C64 C63 H63A 110.2 . . ?
C62 C63 H63B 110.2 . . ?
C64 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C73 N5 C69 105.9(18) . . ?
C73 N5 C77 110(2) . . ?
C69 N5 C77 110(2) . . ?
C73 N5 C65 108(2) . . ?
C69 N5 C65 113(2) . . ?
C77 N5 C65 110(2) . . ?
C66 C65 N5 117(2) . . ?
C66 C65 H65A 108.0 . . ?
N5 C65 H65A 108.0 . . ?
C66 C65 H65B 108.0 . . ?
N5 C65 H65B 108.0 . . ?
H65A C65 H65B 107.2 . . ?
C67 C66 C65 111(2) . . ?
C67 C66 H66A 109.4 . . ?
C65 C66 H66A 109.4 . . ?
C67 C66 H66B 109.4 . . ?
C65 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C66 C67 C68 95(3) . . ?
C66 C67 H67A 112.7 . . ?
C68 C67 H67A 112.7 . . ?
C66 C67 H67B 112.7 . . ?
C68 C67 H67B 112.7 . . ?
H67A C67 H67B 110.2 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N5 C69 C70 113(2) . . ?
N5 C69 H69A 109.0 . . ?
C70 C69 H69A 109.0 . . ?
N5 C69 H69B 109.0 . . ?
C70 C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
C71 C70 C69 103(2) . . ?
C71 C70 H70A 111.3 . . ?
C69 C70 H70A 111.3 . . ?
C71 C70 H70B 111.3 . . ?
C69 C70 H70B 111.3 . . ?
H70A C70 H70B 109.2 . . ?
C70 C71 C72 112(3) . . ?
C70 C71 H71A 109.3 . . ?
C72 C71 H71A 109.3 . . ?
C70 C71 H71B 109.3 . . ?
C72 C71 H71B 109.3 . . ?
H71A C71 H71B 108.0 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N5 C73 C74 108.4(19) . . ?
N5 C73 H73A 110.0 . . ?
C74 C73 H73A 110.0 . . ?
N5 C73 H73B 110.0 . . ?
C74 C73 H73B 110.0 . . ?
H73A C73 H73B 108.4 . . ?
C73 C74 C75 100.4(15) . . ?
C73 C74 H74A 111.7 . . ?
C75 C74 H74A 111.7 . . ?
C73 C74 H74B 111.7 . . ?
C75 C74 H74B 111.7 . . ?
H74A C74 H74B 109.5 . . ?
C76 C75 C74 100(2) . . ?
C76 C75 H75A 111.7 . . ?
C74 C75 H75A 111.7 . . ?
C76 C75 H75B 111.7 . . ?
C74 C75 H75B 111.7 . . ?
H75A C75 H75B 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N5 C77 C78 116(2) . . ?
N5 C77 H77A 108.3 . . ?
C78 C77 H77A 108.3 . . ?
N5 C77 H77B 108.3 . . ?
C78 C77 H77B 108.3 . . ?
H77A C77 H77B 107.4 . . ?
C79 C78 C77 115(2) . . ?
C79 C78 H78A 108.6 . . ?
C77 C78 H78A 108.6 . . ?
C79 C78 H78B 108.6 . . ?
C77 C78 H78B 108.6 . . ?
H78A C78 H78B 107.6 . . ?
C78 C79 C80 119(3) . . ?
C78 C79 H79A 107.6 . . ?
C80 C79 H79A 107.6 . . ?
C78 C79 H79B 107.6 . . ?
C80 C79 H79B 107.6 . . ?
H79A C79 H79B 107.0 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.257
_refine_diff_density_min         -1.789
_refine_diff_density_rms         0.222
_chemical_properties_physical    'Moisture-sensitive, Efflorescent'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ErMo8
_database_code_depnum_ccdc_archive 'CCDC 1446095'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW03_ErMo8               
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: This alert arises because the SQUEEZE procedure was used to model the diffuse contribution of the disordered solvent and one tetrabutylammonium cation which was extremely disordered. The void volumes and electron numbers found with this procedure correspond to one tetrabutylammonium cation and 8 acetonitrile molecules, which were added to the formula unit, giving rise to the discrepancy between given/expected molecular weight.
;
_vrf_PLAT201_ErMo8               
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PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         68 Report
RESPONSE: Most of the tetrabutylammonium cations could not be refined anisotropically due to the extreme disorder found in the butyl chains. The disorder was attributed to thermal libration caused by the quick loss of solvent molecules from the efflorescent crystal.
;
_vrf_PLAT410_ErMo8               
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PROBLEM: Short Intra H...H Contact  H17B   ..  H30B    ..       1.77 Ang.
RESPONSE: This alert arises due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT410_ErMo8_2             
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PROBLEM: Short Intra H...H Contact  H22A   ..  H26A    ..       1.61 Ang.
RESPONSE: This alert arises due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT241_ErMo8               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C17 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT241_ErMo8_2             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C19 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT241_ErMo8_3             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C21 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT241_ErMo8_4             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C25 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT241_ErMo8_5             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C51 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT242_ErMo8               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C11 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT242_ErMo8_2             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N2 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT242_ErMo8_3             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C18 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT242_ErMo8_4             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C55 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT342_ErMo8               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02912 Ang.
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT410_ErMo8_3             
;
PROBLEM: Short Intra H...H Contact  H22A   ..  H23A    ..       1.88 Ang.
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;

# Added during the CSD deposition process: Tuesday 16th of February 2016 05:30:01 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Mo16 O52 Er, 5(C16 H36 N), 8(C2 H3 N)'
_chemical_formula_sum            'C96 H204 Er Mo16 N13 O52'
_chemical_formula_weight         4075.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a b'

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

_cell_length_a                   17.8110(3)
_cell_length_b                   33.1580(5)
_cell_length_c                   48.1554(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     28439.5(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    15212
_cell_measurement_theta_min      3.2090
_cell_measurement_theta_max      23.0630

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             16216
_exptl_absorpt_coefficient_mu    2.022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            135509
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         27.47
_reflns_number_total             31298
_reflns_number_gt                14582
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.470 0.250 0.121 1923 1218 ' '
2 1.028 0.250 0.621 1922 1218 ' '
3 0.347 0.097 0.349 63 57 ' '
4 0.153 0.097 0.849 63 57 ' '
5 0.847 0.402 0.349 63 57 ' '
6 0.653 0.403 0.849 63 57 ' '
7 0.469 0.750 0.379 1923 1213 ' '
8 1.027 0.750 0.879 1923 1213 ' '
9 0.347 0.597 0.151 63 56 ' '
10 0.153 0.597 0.651 63 57 ' '
11 0.847 0.903 0.151 63 57 ' '
12 0.653 0.902 0.651 63 57 ' '
_platon_squeeze_details          
;
Crystals of ErMo8 are extremely efflorescent and solvent loss occurs 
immediately after they are separated from their mother solutions. Therefore, 
although the crystals were quickly covered with Paratone-N oil and placed in a 
stream of cooled nitrogen (120 K), some partial loss of solvent from the 
crystal could not be avoided. This fact causes a lowering in the quality of 
the single crystals as well as a large disorder in some of the organic cations 
present in the crystals. The structure solution reveals that some 
tetrabutylammonium (TBA) cations are extremely disordered, exhibiting 
unusually high isotropic thermal parameters. This fact was attributed to 
thermal libration caused by the loss of solvent molecules from the crystal, 
which creates voids in the surroundings of these TBA cations. In particular,  
one of the TBA cations was so disordered that some carbon atoms could not be 
found in difference maps and, then, the whole cation was removed from the 
experimental structure factors and modeled using the SQUEEZE procedure.
In addition, some acetonitrile molecules were found in difference maps 
exhibiting large disorder and very high isotropic thermal factors. As they 
could not be modeled satisfactorily using atomic sites, they were also 
removed from the atomic list and their diffuse contribution  treated with 
the SQUEEZE program. This procedure gave void volumes and electron numbers 
per unit cell which correspond to one TBA cation and 8 acetonitrile molecules, 
which were added to the formula unit of compound ErMo8.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1720P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00124(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         31298
_refine_ls_number_parameters     886
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0958
_refine_ls_wR_factor_ref         0.3039
_refine_ls_wR_factor_gt          0.2688
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.59353(3) 0.485065(16) 0.134273(12) 0.0582(2) Uani 1 1 d . . .
Mo1 Mo 0.52529(7) 0.38180(3) 0.15404(2) 0.0639(3) Uani 1 1 d . . .
Mo2 Mo 0.40005(6) 0.44335(3) 0.13071(2) 0.0559(3) Uani 1 1 d . . .
Mo3 Mo 0.48713(6) 0.44768(3) 0.07197(2) 0.0526(3) Uani 1 1 d . . .
Mo4 Mo 0.61219(7) 0.38675(3) 0.09551(2) 0.0605(3) Uani 1 1 d . . .
Mo5 Mo 0.76737(7) 0.51828(4) 0.17215(3) 0.0698(4) Uani 1 1 d . . .
Mo6 Mo 0.61373(7) 0.55672(4) 0.19523(3) 0.0714(4) Uani 1 1 d . . .
Mo7 Mo 0.58394(7) 0.59845(3) 0.13599(2) 0.0639(3) Uani 1 1 d . . .
Mo8 Mo 0.73821(7) 0.56007(3) 0.11293(2) 0.0629(3) Uani 1 1 d . . .
Mo9 Mo 0.34568(8) 0.34796(3) 0.15302(3) 0.0745(4) Uani 1 1 d . . .
Mo10 Mo 0.21387(7) 0.40953(4) 0.12984(3) 0.0786(4) Uani 1 1 d . . .
Mo11 Mo 0.30718(7) 0.41425(3) 0.07039(2) 0.0639(3) Uani 1 1 d . . .
Mo12 Mo 0.43346(7) 0.35327(3) 0.09428(2) 0.0615(3) Uani 1 1 d . . .
Mo13 Mo 0.90020(8) 0.58444(4) 0.14982(3) 0.0848(4) Uani 1 1 d . . .
Mo14 Mo 0.74465(8) 0.62193(4) 0.17209(3) 0.0767(4) Uani 1 1 d . . .
Mo15 Mo 0.71364(8) 0.66461(3) 0.11232(3) 0.0756(4) Uani 1 1 d . . .
Mo16 Mo 0.87401(8) 0.62674(4) 0.08838(3) 0.0832(4) Uani 1 1 d . . .
O1 O 0.5695(5) 0.4272(2) 0.16135(16) 0.066(2) Uani 1 1 d . . .
O2 O 0.4607(4) 0.4803(2) 0.14071(15) 0.055(2) Uani 1 1 d . . .
O3 O 0.5384(4) 0.4838(2) 0.08956(16) 0.057(2) Uani 1 1 d . . .
O4 O 0.6475(5) 0.4303(2) 0.11052(16) 0.062(2) Uani 1 1 d . . .
O5 O 0.7089(4) 0.4809(2) 0.15816(16) 0.059(2) Uani 1 1 d . . .
O6 O 0.5732(5) 0.5147(2) 0.17873(16) 0.064(2) Uani 1 1 d . . .
O7 O 0.5516(5) 0.5506(2) 0.12615(16) 0.059(2) Uani 1 1 d . . .
O8 O 0.6847(5) 0.5184(2) 0.10575(16) 0.060(2) Uani 1 1 d . . .
O9 O 0.5327(5) 0.3546(2) 0.18386(18) 0.080(3) Uani 1 1 d . . .
O10 O 0.4220(5) 0.4046(2) 0.15928(17) 0.069(2) Uani 1 1 d . . .
O11 O 0.3133(5) 0.4574(2) 0.14182(17) 0.070(2) Uani 1 1 d . . .
O12 O 0.3910(5) 0.4583(2) 0.09158(16) 0.060(2) Uani 1 1 d . . .
O13 O 0.4672(4) 0.4678(2) 0.04051(16) 0.062(2) Uani 1 1 d . . .
O14 O 0.5664(5) 0.4121(2) 0.06390(16) 0.061(2) Uani 1 1 d . . .
O15 O 0.6850(5) 0.3626(2) 0.08160(18) 0.079(3) Uani 1 1 d . . .
O16 O 0.5971(5) 0.3587(2) 0.13028(18) 0.078(3) Uani 1 1 d . . .
O17 O 0.4939(4) 0.4089(2) 0.11156(15) 0.0500(18) Uani 1 1 d . . .
O18 O 0.8395(5) 0.4913(3) 0.18675(19) 0.081(3) Uani 1 1 d . . .
O19 O 0.7099(5) 0.5321(3) 0.20290(17) 0.076(3) Uani 1 1 d . . .
O20 O 0.5712(6) 0.5592(3) 0.22689(19) 0.091(3) Uani 1 1 d . . .
O21 O 0.5595(5) 0.5975(3) 0.17442(18) 0.074(3) Uani 1 1 d . . .
O22 O 0.5200(5) 0.6315(2) 0.12309(17) 0.069(2) Uani 1 1 d . . .
O23 O 0.6624(5) 0.6013(2) 0.10595(19) 0.072(3) Uani 1 1 d . . .
O24 O 0.7931(5) 0.5688(2) 0.08426(17) 0.069(2) Uani 1 1 d . . .
O25 O 0.8126(5) 0.5346(2) 0.13641(17) 0.069(2) Uani 1 1 d . . .
O26 O 0.6873(4) 0.5655(2) 0.15410(15) 0.057(2) Uani 1 1 d . . .
O27 O 0.3692(7) 0.3336(3) 0.1856(2) 0.104(4) Uani 1 1 d . . .
O28 O 0.2651(6) 0.3844(3) 0.1602(2) 0.094(3) Uani 1 1 d . . .
O29 O 0.1518(6) 0.4395(3) 0.1453(2) 0.104(4) Uani 1 1 d . . .
O30 O 0.2364(5) 0.4359(2) 0.0956(2) 0.074(3) Uani 1 1 d . . .
O31 O 0.3009(5) 0.4449(3) 0.04350(18) 0.078(3) Uani 1 1 d . . .
O32 O 0.4145(4) 0.3943(2) 0.06471(16) 0.058(2) Uani 1 1 d . . .
O33 O 0.5284(5) 0.3425(2) 0.08489(17) 0.064(2) Uani 1 1 d . . .
O34 O 0.4486(5) 0.3387(2) 0.13388(17) 0.072(3) Uani 1 1 d . . .
O35 O 0.3459(5) 0.3880(2) 0.11276(16) 0.066(2) Uani 1 1 d . . .
O36 O 0.9578(6) 0.5475(3) 0.1601(2) 0.095(3) Uani 1 1 d . . .
O37 O 0.8189(5) 0.5799(3) 0.17912(18) 0.075(3) Uani 1 1 d . . .
O38 O 0.6863(6) 0.6096(3) 0.20010(19) 0.087(3) Uani 1 1 d . . .
O39 O 0.6665(5) 0.6448(2) 0.14840(18) 0.069(2) Uani 1 1 d . . .
O40 O 0.6425(6) 0.6848(2) 0.0962(2) 0.083(3) Uani 1 1 d . . .
O41 O 0.7756(5) 0.6503(2) 0.08214(19) 0.077(3) Uani 1 1 d . . .
O42 O 0.9095(6) 0.6179(3) 0.0558(2) 0.097(3) Uani 1 1 d . . .
O43 O 0.9227(5) 0.5866(3) 0.1117(2) 0.080(3) Uani 1 1 d . . .
O44 O 0.7927(5) 0.6153(2) 0.13279(17) 0.068(2) Uani 1 1 d . . .
O45 O 0.3009(6) 0.3068(3) 0.13804(19) 0.088(3) Uani 1 1 d . . .
O46 O 0.1624(6) 0.3699(3) 0.1178(3) 0.121(4) Uani 1 1 d . . .
O47 O 0.2654(5) 0.3716(3) 0.05972(19) 0.080(3) Uani 1 1 d . . .
O48 O 0.3822(6) 0.3151(2) 0.08334(19) 0.080(3) Uani 1 1 d . . .
O49 O 0.9392(6) 0.6276(3) 0.1611(2) 0.103(4) Uani 1 1 d . . .
O50 O 0.7910(6) 0.6631(3) 0.1820(2) 0.093(3) Uani 1 1 d . . .
O51 O 0.7583(5) 0.7030(3) 0.1273(2) 0.084(3) Uani 1 1 d . . .
O52 O 0.9212(7) 0.6691(4) 0.0997(3) 0.134(5) Uani 1 1 d . . .
N1 N 0.5643(7) 0.5976(3) 0.0272(2) 0.079(3) Uiso 1 1 d . . .
C1 C 0.5203(8) 0.5964(4) 0.0541(3) 0.082(4) Uiso 1 1 d . . .
H1A H 0.5115 0.6239 0.0602 0.099 Uiso 1 1 calc R . .
H1B H 0.5511 0.5834 0.0681 0.099 Uiso 1 1 calc R . .
C2 C 0.4424(8) 0.5739(4) 0.0529(3) 0.075(4) Uiso 1 1 d . . .
H2A H 0.4078 0.5899 0.0419 0.091 Uiso 1 1 calc R . .
H2B H 0.4493 0.5484 0.0433 0.091 Uiso 1 1 calc R . .
C3 C 0.4087(8) 0.5660(4) 0.0796(3) 0.079(4) Uiso 1 1 d . . .
H3A H 0.4135 0.5900 0.0910 0.095 Uiso 1 1 calc R . .
H3B H 0.4368 0.5446 0.0887 0.095 Uiso 1 1 calc R . .
C4 C 0.3301(11) 0.5544(6) 0.0786(4) 0.134(7) Uiso 1 1 d . . .
H4A H 0.3121 0.5499 0.0972 0.201 Uiso 1 1 calc R . .
H4B H 0.3249 0.5301 0.0680 0.201 Uiso 1 1 calc R . .
H4C H 0.3015 0.5756 0.0701 0.201 Uiso 1 1 calc R . .
C5 C 0.5906(7) 0.5580(4) 0.0171(3) 0.062(3) Uiso 1 1 d . . .
H5A H 0.6143 0.5620 -0.0008 0.075 Uiso 1 1 calc R . .
H5B H 0.5469 0.5411 0.0141 0.075 Uiso 1 1 calc R . .
C6 C 0.6455(8) 0.5344(4) 0.0354(3) 0.083(4) Uiso 1 1 d . . .
H6A H 0.6245 0.5307 0.0538 0.100 Uiso 1 1 calc R . .
H6B H 0.6924 0.5491 0.0371 0.100 Uiso 1 1 calc R . .
C7 C 0.6593(8) 0.4933(4) 0.0216(3) 0.083(4) Uiso 1 1 d . . .
H7A H 0.6782 0.4976 0.0029 0.100 Uiso 1 1 calc R . .
H7B H 0.6119 0.4791 0.0201 0.100 Uiso 1 1 calc R . .
C8 C 0.7162(11) 0.4664(6) 0.0378(4) 0.131(7) Uiso 1 1 d . . .
H8A H 0.7211 0.4408 0.0287 0.196 Uiso 1 1 calc R . .
H8B H 0.6983 0.4623 0.0564 0.196 Uiso 1 1 calc R . .
H8C H 0.7642 0.4795 0.0384 0.196 Uiso 1 1 calc R . .
C9 C 0.6330(9) 0.6267(5) 0.0332(4) 0.106(5) Uiso 1 1 d D . .
H9A H 0.6137 0.6533 0.0376 0.127 Uiso 1 1 calc R . .
H9B H 0.6593 0.6169 0.0496 0.127 Uiso 1 1 calc R . .
C10 C 0.6898(11) 0.6306(6) 0.0093(4) 0.153(8) Uiso 1 1 d D . .
H10A H 0.7106 0.6042 0.0052 0.183 Uiso 1 1 calc R . .
H10B H 0.6638 0.6400 -0.0072 0.183 Uiso 1 1 calc R . .
C11 C 0.7538(12) 0.6597(7) 0.0161(6) 0.183(10) Uiso 1 1 d D . .
H11A H 0.7765 0.6525 0.0337 0.220 Uiso 1 1 calc R . .
H11B H 0.7921 0.6583 0.0018 0.220 Uiso 1 1 calc R . .
C12 C 0.723(2) 0.7007(7) 0.0176(9) 0.32(2) Uiso 1 1 d D . .
H12A H 0.7635 0.7195 0.0202 0.479 Uiso 1 1 calc R . .
H12B H 0.6888 0.7025 0.0329 0.479 Uiso 1 1 calc R . .
H12C H 0.6974 0.7068 0.0006 0.479 Uiso 1 1 calc R . .
C13 C 0.5171(8) 0.6153(4) 0.0053(3) 0.088(4) Uiso 1 1 d D . .
H13A H 0.4743 0.5977 0.0023 0.105 Uiso 1 1 calc R . .
H13B H 0.5458 0.6158 -0.0118 0.105 Uiso 1 1 calc R . .
C14 C 0.4878(11) 0.6580(5) 0.0109(4) 0.126(7) Uiso 1 1 d D . .
H14A H 0.4615 0.6583 0.0286 0.152 Uiso 1 1 calc R . .
H14B H 0.5299 0.6764 0.0123 0.152 Uiso 1 1 calc R . .
C15 C 0.4352(11) 0.6722(6) -0.0117(4) 0.143(8) Uiso 1 1 d D . .
H15A H 0.4229 0.7003 -0.0084 0.172 Uiso 1 1 calc R . .
H15B H 0.4613 0.6708 -0.0294 0.172 Uiso 1 1 calc R . .
C16 C 0.3647(10) 0.6491(6) -0.0140(4) 0.132(7) Uiso 1 1 d D . .
H16A H 0.3367 0.6584 -0.0298 0.198 Uiso 1 1 calc R . .
H16B H 0.3354 0.6529 0.0026 0.198 Uiso 1 1 calc R . .
H16C H 0.3760 0.6210 -0.0162 0.198 Uiso 1 1 calc R . .
N2 N 0.4189(9) 0.4441(5) 0.2400(3) 0.123(5) Uiso 1 1 d D . .
C17 C 0.4881(11) 0.4387(8) 0.2227(5) 0.182(10) Uiso 1 1 d D . .
H17A H 0.4844 0.4565 0.2068 0.218 Uiso 1 1 calc R . .
H17B H 0.4885 0.4112 0.2157 0.218 Uiso 1 1 calc R . .
C18 C 0.5631(9) 0.4466(5) 0.2369(4) 0.102(5) Uiso 1 1 d D . .
H18A H 0.5706 0.4755 0.2377 0.123 Uiso 1 1 calc R . .
H18B H 0.5595 0.4370 0.2559 0.123 Uiso 1 1 calc R . .
C19 C 0.6313(13) 0.4280(10) 0.2240(6) 0.236(14) Uiso 1 1 d D . .
H19A H 0.6370 0.4398 0.2057 0.283 Uiso 1 1 calc R . .
H19B H 0.6207 0.3996 0.2213 0.283 Uiso 1 1 calc R . .
C20 C 0.7078(13) 0.4312(7) 0.2387(5) 0.160(9) Uiso 1 1 d D . .
H20A H 0.7445 0.4158 0.2286 0.241 Uiso 1 1 calc R . .
H20B H 0.7036 0.4207 0.2572 0.241 Uiso 1 1 calc R . .
H20C H 0.7231 0.4589 0.2394 0.241 Uiso 1 1 calc R . .
C21 C 0.4319(18) 0.4801(7) 0.2600(6) 0.221(13) Uiso 1 1 d D . .
H21A H 0.4071 0.4767 0.2778 0.265 Uiso 1 1 calc R . .
H21B H 0.4847 0.4863 0.2627 0.265 Uiso 1 1 calc R . .
C22 C 0.3923(14) 0.5099(8) 0.2412(5) 0.180 Uiso 1 1 d D . .
H22A H 0.3520 0.4915 0.2364 0.216 Uiso 1 1 calc R . .
H22B H 0.3713 0.5255 0.2564 0.216 Uiso 1 1 calc R . .
C23 C 0.3715(15) 0.5403(7) 0.2194(5) 0.180 Uiso 1 1 d D . .
H23A H 0.3236 0.5325 0.2115 0.216 Uiso 1 1 calc R . .
H23B H 0.4086 0.5390 0.2047 0.216 Uiso 1 1 calc R . .
C24 C 0.3654(15) 0.5870(7) 0.2300(5) 0.180 Uiso 1 1 d D . .
H24A H 0.3652 0.6047 0.2142 0.270 Uiso 1 1 calc R . .
H24B H 0.4075 0.5932 0.2416 0.270 Uiso 1 1 calc R . .
H24C H 0.3197 0.5905 0.2403 0.270 Uiso 1 1 calc R . .
C25 C 0.3540(13) 0.4327(9) 0.2216(6) 0.221(13) Uiso 1 1 d D . .
H25A H 0.3576 0.4484 0.2047 0.265 Uiso 1 1 calc R . .
H25B H 0.3598 0.4046 0.2165 0.265 Uiso 1 1 calc R . .
C26 C 0.2778(12) 0.4380(7) 0.2329(5) 0.180 Uiso 1 1 d D . .
H26A H 0.2789 0.4642 0.2418 0.216 Uiso 1 1 calc R . .
H26B H 0.2744 0.4185 0.2478 0.216 Uiso 1 1 calc R . .
C27 C 0.2013(13) 0.4362(6) 0.2186(6) 0.180 Uiso 1 1 d D . .
H27A H 0.2037 0.4189 0.2024 0.216 Uiso 1 1 calc R . .
H27B H 0.1638 0.4254 0.2312 0.216 Uiso 1 1 calc R . .
C28 C 0.1815(13) 0.4785(6) 0.2103(5) 0.180 Uiso 1 1 d D . .
H28A H 0.1336 0.4786 0.2012 0.270 Uiso 1 1 calc R . .
H28B H 0.2191 0.4888 0.1980 0.270 Uiso 1 1 calc R . .
H28C H 0.1790 0.4952 0.2266 0.270 Uiso 1 1 calc R . .
C29 C 0.4318(15) 0.4074(6) 0.2611(5) 0.180 Uiso 1 1 d D . .
H29A H 0.4723 0.4152 0.2734 0.216 Uiso 1 1 calc R . .
H29B H 0.3869 0.4053 0.2724 0.216 Uiso 1 1 calc R . .
C30 C 0.4501(17) 0.3636(7) 0.2505(5) 0.194(11) Uiso 1 1 d D . .
H30A H 0.4051 0.3542 0.2412 0.233 Uiso 1 1 calc R . .
H30B H 0.4879 0.3668 0.2362 0.233 Uiso 1 1 calc R . .
C31 C 0.4768(14) 0.3286(7) 0.2687(5) 0.180 Uiso 1 1 d D . .
H31A H 0.4974 0.3072 0.2573 0.216 Uiso 1 1 calc R . .
H31B H 0.4353 0.3178 0.2794 0.216 Uiso 1 1 calc R . .
C32 C 0.5379(13) 0.3459(7) 0.2882(5) 0.180 Uiso 1 1 d D . .
H32A H 0.5564 0.3248 0.3001 0.270 Uiso 1 1 calc R . .
H32B H 0.5167 0.3670 0.2993 0.270 Uiso 1 1 calc R . .
H32C H 0.5784 0.3565 0.2773 0.270 Uiso 1 1 calc R . .
N3 N 0.4584(6) 0.7364(3) 0.1536(2) 0.079(3) Uiso 1 1 d D . .
C33 C 0.5008(8) 0.7756(4) 0.1472(3) 0.084(4) Uiso 1 1 d . . .
H33A H 0.4682 0.7928 0.1363 0.101 Uiso 1 1 calc R . .
H33B H 0.5104 0.7893 0.1646 0.101 Uiso 1 1 calc R . .
C34 C 0.5719(10) 0.7714(5) 0.1325(4) 0.102(5) Uiso 1 1 d . . .
H34A H 0.5630 0.7590 0.1145 0.123 Uiso 1 1 calc R . .
H34B H 0.6050 0.7538 0.1430 0.123 Uiso 1 1 calc R . .
C35 C 0.6098(10) 0.8121(6) 0.1284(4) 0.120(6) Uiso 1 1 d D . .
H35A H 0.5769 0.8287 0.1171 0.144 Uiso 1 1 calc R . .
H35B H 0.6136 0.8250 0.1465 0.144 Uiso 1 1 calc R . .
C36 C 0.6836(12) 0.8124(7) 0.1158(5) 0.161(9) Uiso 1 1 d D . .
H36A H 0.7007 0.8397 0.1140 0.242 Uiso 1 1 calc R . .
H36B H 0.6810 0.8001 0.0978 0.242 Uiso 1 1 calc R . .
H36C H 0.7180 0.7976 0.1273 0.242 Uiso 1 1 calc R . .
C37 C 0.4413(8) 0.7121(4) 0.1274(3) 0.086(4) Uiso 1 1 d D . .
H37A H 0.4883 0.7058 0.1182 0.103 Uiso 1 1 calc R . .
H37B H 0.4181 0.6868 0.1328 0.103 Uiso 1 1 calc R . .
C38 C 0.3916(9) 0.7326(5) 0.1072(3) 0.098(5) Uiso 1 1 d D . .
H38A H 0.4121 0.7588 0.1025 0.117 Uiso 1 1 calc R . .
H38B H 0.3422 0.7366 0.1153 0.117 Uiso 1 1 calc R . .
C39 C 0.3857(10) 0.7071(5) 0.0819(3) 0.109(6) Uiso 1 1 d D . .
H39A H 0.3645 0.6812 0.0870 0.130 Uiso 1 1 calc R . .
H39B H 0.4356 0.7025 0.0745 0.130 Uiso 1 1 calc R . .
C40 C 0.3367(13) 0.7266(7) 0.0594(5) 0.177(10) Uiso 1 1 d D . .
H40A H 0.3351 0.7093 0.0434 0.265 Uiso 1 1 calc R . .
H40B H 0.3576 0.7522 0.0542 0.265 Uiso 1 1 calc R . .
H40C H 0.2867 0.7305 0.0664 0.265 Uiso 1 1 calc R . .
C41 C 0.3883(8) 0.7473(5) 0.1688(3) 0.089(5) Uiso 1 1 d D . .
H41A H 0.3578 0.7635 0.1563 0.107 Uiso 1 1 calc R . .
H41B H 0.4024 0.7646 0.1842 0.107 Uiso 1 1 calc R . .
C42 C 0.3390(11) 0.7143(6) 0.1802(4) 0.125(6) Uiso 1 1 d . . .
H42A H 0.3271 0.6954 0.1655 0.150 Uiso 1 1 calc R . .
H42B H 0.3658 0.6999 0.1946 0.150 Uiso 1 1 calc R . .
C43 C 0.2685(12) 0.7311(6) 0.1917(5) 0.143(8) Uiso 1 1 d D . .
H43A H 0.2357 0.7394 0.1767 0.172 Uiso 1 1 calc R . .
H43B H 0.2798 0.7547 0.2029 0.172 Uiso 1 1 calc R . .
C44 C 0.2302(17) 0.7004(9) 0.2090(7) 0.246(15) Uiso 1 1 d D . .
H44A H 0.1858 0.7119 0.2171 0.369 Uiso 1 1 calc R . .
H44B H 0.2634 0.6916 0.2236 0.369 Uiso 1 1 calc R . .
H44C H 0.2166 0.6777 0.1977 0.369 Uiso 1 1 calc R . .
C45 C 0.5082(9) 0.7103(5) 0.1706(3) 0.096(5) Uiso 1 1 d D . .
H45A H 0.5516 0.7038 0.1593 0.115 Uiso 1 1 calc R . .
H45B H 0.4816 0.6853 0.1739 0.115 Uiso 1 1 calc R . .
C46 C 0.5377(10) 0.7256(5) 0.1990(3) 0.113(6) Uiso 1 1 d D . .
H46A H 0.5696 0.7489 0.1959 0.135 Uiso 1 1 calc R . .
H46B H 0.4954 0.7343 0.2101 0.135 Uiso 1 1 calc R . .
C47 C 0.5822(10) 0.6941(6) 0.2153(4) 0.132(7) Uiso 1 1 d D . .
H47A H 0.6177 0.6803 0.2034 0.159 Uiso 1 1 calc R . .
H47B H 0.6095 0.7067 0.2305 0.159 Uiso 1 1 calc R . .
C48 C 0.5249(12) 0.6650(6) 0.2264(5) 0.157(8) Uiso 1 1 d D . .
H48A H 0.5498 0.6438 0.2364 0.236 Uiso 1 1 calc R . .
H48B H 0.4971 0.6537 0.2112 0.236 Uiso 1 1 calc R . .
H48C H 0.4911 0.6789 0.2386 0.236 Uiso 1 1 calc R . .
N4 N 0.0793(8) 0.5190(4) 0.0770(3) 0.114(5) Uiso 1 1 d D . .
C49 C 0.1120(13) 0.4894(7) 0.0558(4) 0.168(10) Uiso 1 1 d D . .
H49A H 0.1617 0.4995 0.0513 0.202 Uiso 1 1 calc R . .
H49B H 0.1195 0.4643 0.0657 0.202 Uiso 1 1 calc R . .
C50 C 0.0762(14) 0.4783(8) 0.0286(5) 0.178(10) Uiso 1 1 d D . .
H50A H 0.0359 0.4592 0.0321 0.214 Uiso 1 1 calc R . .
H50B H 0.0540 0.5023 0.0205 0.214 Uiso 1 1 calc R . .
C51 C 0.1301(19) 0.4601(12) 0.0081(7) 0.275(18) Uiso 1 1 d D . .
H51A H 0.1760 0.4756 0.0102 0.330 Uiso 1 1 calc R . .
H51B H 0.1411 0.4335 0.0153 0.330 Uiso 1 1 calc R . .
C52 C 0.1218(18) 0.4543(10) -0.0223(7) 0.247(16) Uiso 1 1 d D . .
H52A H 0.1675 0.4434 -0.0298 0.370 Uiso 1 1 calc R . .
H52B H 0.1112 0.4797 -0.0310 0.370 Uiso 1 1 calc R . .
H52C H 0.0813 0.4359 -0.0259 0.370 Uiso 1 1 calc R . .
C53 C 0.0670(11) 0.5619(6) 0.0621(5) 0.135(7) Uiso 1 1 d D . .
H53A H 0.0328 0.5577 0.0468 0.162 Uiso 1 1 calc R . .
H53B H 0.0416 0.5793 0.0753 0.162 Uiso 1 1 calc R . .
C54 C 0.1343(12) 0.5848(6) 0.0511(5) 0.154(8) Uiso 1 1 d D . .
H54A H 0.1742 0.5851 0.0648 0.185 Uiso 1 1 calc R . .
H54B H 0.1532 0.5719 0.0344 0.185 Uiso 1 1 calc R . .
C55 C 0.1097(15) 0.6273(7) 0.0446(6) 0.191(11) Uiso 1 1 d D . .
H55A H 0.0868 0.6399 0.0608 0.229 Uiso 1 1 calc R . .
H55B H 0.0741 0.6277 0.0294 0.229 Uiso 1 1 calc R . .
C56 C 0.183(2) 0.6486(12) 0.0367(9) 0.34(2) Uiso 1 1 d D . .
H56A H 0.1746 0.6772 0.0364 0.506 Uiso 1 1 calc R . .
H56B H 0.1984 0.6398 0.0186 0.506 Uiso 1 1 calc R . .
H56C H 0.2209 0.6422 0.0500 0.506 Uiso 1 1 calc R . .
C57 C 0.1330(10) 0.5249(6) 0.1013(4) 0.121(6) Uiso 1 1 d D . .
H57A H 0.1411 0.4987 0.1098 0.145 Uiso 1 1 calc R . .
H57B H 0.1809 0.5335 0.0937 0.145 Uiso 1 1 calc R . .
C58 C 0.1126(11) 0.5535(6) 0.1238(4) 0.127(7) Uiso 1 1 d D . .
H58A H 0.0629 0.5472 0.1308 0.152 Uiso 1 1 calc R . .
H58B H 0.1119 0.5808 0.1166 0.152 Uiso 1 1 calc R . .
C59 C 0.1697(11) 0.5502(6) 0.1469(4) 0.128(7) Uiso 1 1 d D . .
H59A H 0.2200 0.5540 0.1396 0.153 Uiso 1 1 calc R . .
H59B H 0.1670 0.5236 0.1554 0.153 Uiso 1 1 calc R . .
C60 C 0.1523(15) 0.5827(7) 0.1686(5) 0.183(10) Uiso 1 1 d D . .
H60A H 0.1871 0.5805 0.1837 0.274 Uiso 1 1 calc R . .
H60B H 0.1021 0.5791 0.1754 0.274 Uiso 1 1 calc R . .
H60C H 0.1568 0.6089 0.1602 0.274 Uiso 1 1 calc R . .
C61 C 0.0061(9) 0.5067(4) 0.0858(4) 0.098(5) Uiso 1 1 d D . .
H61A H -0.0275 0.5080 0.0700 0.117 Uiso 1 1 calc R . .
H61B H -0.0119 0.5259 0.0995 0.117 Uiso 1 1 calc R . .
C62 C 0.0013(12) 0.4638(5) 0.0985(4) 0.135(7) Uiso 1 1 d D . .
H62A H 0.0071 0.4445 0.0836 0.162 Uiso 1 1 calc R . .
H62B H 0.0438 0.4604 0.1109 0.162 Uiso 1 1 calc R . .
C63 C -0.0682(13) 0.4529(9) 0.1143(6) 0.196(11) Uiso 1 1 d D . .
H63A H -0.0619 0.4264 0.1224 0.235 Uiso 1 1 calc R . .
H63B H -0.0754 0.4721 0.1293 0.235 Uiso 1 1 calc R . .
C64 C -0.1356(15) 0.4528(8) 0.0962(6) 0.200(12) Uiso 1 1 d D . .
H64A H -0.1791 0.4464 0.1071 0.300 Uiso 1 1 calc R . .
H64B H -0.1296 0.4331 0.0819 0.300 Uiso 1 1 calc R . .
H64C H -0.1418 0.4790 0.0880 0.300 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
Er1 O7 2.331(7) . ?
Er1 O4 2.352(7) . ?
Er1 O1 2.358(8) . ?
Er1 O5 2.359(7) . ?
Er1 O3 2.367(8) . ?
Er1 O6 2.384(8) . ?
Er1 O2 2.391(8) . ?
Er1 O8 2.396(8) . ?
Mo1 O9 1.700(8) . ?
Mo1 O1 1.736(9) . ?
Mo1 O16 1.879(8) . ?
Mo1 O10 2.006(8) . ?
Mo1 O34 2.203(10) . ?
Mo1 O17 2.303(7) . ?
Mo1 Mo4 3.2197(16) . ?
Mo2 O11 1.700(8) . ?
Mo2 O2 1.704(8) . ?
Mo2 O10 1.922(8) . ?
Mo2 O12 1.955(7) . ?
Mo2 O17 2.226(6) . ?
Mo2 O35 2.246(8) . ?
Mo3 O13 1.694(8) . ?
Mo3 O3 1.728(8) . ?
Mo3 O14 1.880(8) . ?
Mo3 O12 1.987(8) . ?
Mo3 O32 2.220(8) . ?
Mo3 O17 2.303(7) . ?
Mo3 Mo4 3.2137(15) . ?
Mo4 O15 1.666(9) . ?
Mo4 O4 1.733(8) . ?
Mo4 O14 1.920(8) . ?
Mo4 O16 1.934(8) . ?
Mo4 O33 2.156(8) . ?
Mo4 O17 2.361(7) . ?
Mo5 O18 1.715(8) . ?
Mo5 O5 1.752(8) . ?
Mo5 O19 1.857(10) . ?
Mo5 O25 1.975(9) . ?
Mo5 O37 2.265(9) . ?
Mo5 O26 2.289(6) . ?
Mo5 Mo8 3.2131(16) . ?
Mo5 Mo6 3.2168(18) . ?
Mo6 O20 1.704(10) . ?
Mo6 O6 1.757(8) . ?
Mo6 O19 1.934(9) . ?
Mo6 O21 1.941(8) . ?
Mo6 O38 2.191(10) . ?
Mo6 O26 2.393(8) . ?
Mo6 Mo7 3.2146(17) . ?
Mo7 O22 1.698(8) . ?
Mo7 O7 1.752(8) . ?
Mo7 O21 1.901(9) . ?
Mo7 O23 2.014(10) . ?
Mo7 O39 2.210(8) . ?
Mo7 O26 2.312(6) . ?
Mo8 O8 1.715(8) . ?
Mo8 O24 1.717(9) . ?
Mo8 O25 1.936(8) . ?
Mo8 O23 1.950(7) . ?
Mo8 O26 2.187(8) . ?
Mo8 O44 2.281(8) . ?
Mo9 O27 1.692(10) . ?
Mo9 O45 1.737(10) . ?
Mo9 O28 1.909(9) . ?
Mo9 O34 2.075(8) . ?
Mo9 O10 2.338(9) . ?
Mo9 O35 2.350(8) . ?
Mo10 O29 1.663(10) . ?
Mo10 O46 1.704(12) . ?
Mo10 O30 1.908(9) . ?
Mo10 O28 1.914(10) . ?
Mo10 O11 2.448(10) . ?
Mo11 O31 1.651(9) . ?
Mo11 O47 1.679(9) . ?
Mo11 O30 1.892(9) . ?
Mo11 O32 2.040(8) . ?
Mo11 O35 2.322(8) . ?
Mo11 O12 2.324(8) . ?
Mo12 O48 1.646(9) . ?
Mo12 O33 1.786(8) . ?
Mo12 O34 1.986(8) . ?
Mo12 O32 1.999(8) . ?
Mo12 O35 2.133(8) . ?
Mo12 O17 2.292(8) . ?
Mo13 O36 1.671(9) . ?
Mo13 O49 1.681(10) . ?
Mo13 O43 1.880(10) . ?
Mo13 O37 2.027(10) . ?
Mo13 O44 2.320(8) . ?
Mo13 O25 2.364(9) . ?
Mo14 O50 1.665(9) . ?
Mo14 O38 1.751(12) . ?
Mo14 O37 1.951(8) . ?
Mo14 O39 1.953(8) . ?
Mo14 O44 2.089(9) . ?
Mo14 O26 2.301(8) . ?
Mo15 O40 1.630(9) . ?
Mo15 O51 1.665(10) . ?
Mo15 O41 1.886(10) . ?
Mo15 O39 2.038(9) . ?
Mo15 O23 2.310(8) . ?
Mo15 O44 2.373(7) . ?
Mo16 O42 1.715(11) . ?
Mo16 O52 1.726(12) . ?
Mo16 O41 1.941(9) . ?
Mo16 O43 1.945(9) . ?
Mo16 O24 2.409(9) . ?
N1 C13 1.472(17) . ?
N1 C5 1.479(15) . ?
N1 C1 1.515(17) . ?
N1 C9 1.585(19) . ?
C1 C2 1.577(18) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.446(18) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.45(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.528(17) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.536(18) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.56(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.538(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.530(17) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.464(17) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.534(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.515(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.474(16) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N2 C17 1.498(16) . ?
N2 C25 1.504(17) . ?
N2 C21 1.552(17) . ?
N2 C29 1.602(16) . ?
C17 C18 1.524(16) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.498(17) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.540(17) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.516(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.500(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.633(17) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.471(17) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.527(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.501(16) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.570(17) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.532(17) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.547(17) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N3 C45 1.484(17) . ?
N3 C41 1.491(13) . ?
N3 C37 1.530(17) . ?
N3 C33 1.533(17) . ?
C33 C34 1.46(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.52(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.449(16) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.478(14) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.486(14) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.537(16) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.51(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.48(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.483(17) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.551(15) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.529(15) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.501(16) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
N4 C61 1.430(19) . ?
N4 C57 1.524(15) . ?
N4 C49 1.529(16) . ?
N4 C53 1.61(2) . ?
C49 C50 1.506(17) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.505(18) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.483(18) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.516(16) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.509(17) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.529(18) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.484(15) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.514(16) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.532(16) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.550(15) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.494(17) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.483(17) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 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
O7 Er1 O4 140.3(3) . . ?
O7 Er1 O1 142.5(3) . . ?
O4 Er1 O1 73.4(3) . . ?
O7 Er1 O5 114.5(3) . . ?
O4 Er1 O5 80.6(3) . . ?
O1 Er1 O5 80.9(3) . . ?
O7 Er1 O3 74.4(3) . . ?
O4 Er1 O3 73.4(3) . . ?
O1 Er1 O3 114.4(3) . . ?
O5 Er1 O3 143.5(3) . . ?
O7 Er1 O6 73.6(3) . . ?
O4 Er1 O6 144.9(3) . . ?
O1 Er1 O6 79.1(3) . . ?
O5 Er1 O6 73.6(3) . . ?
O3 Er1 O6 139.6(3) . . ?
O7 Er1 O2 76.5(3) . . ?
O4 Er1 O2 114.6(3) . . ?
O1 Er1 O2 72.3(3) . . ?
O5 Er1 O2 142.6(3) . . ?
O3 Er1 O2 72.9(3) . . ?
O6 Er1 O2 76.1(3) . . ?
O7 Er1 O8 72.0(3) . . ?
O4 Er1 O8 78.5(3) . . ?
O1 Er1 O8 144.6(3) . . ?
O5 Er1 O8 73.5(3) . . ?
O3 Er1 O8 76.6(3) . . ?
O6 Er1 O8 115.3(3) . . ?
O2 Er1 O8 140.8(2) . . ?
O9 Mo1 O1 104.7(4) . . ?
O9 Mo1 O16 104.2(4) . . ?
O1 Mo1 O16 99.7(4) . . ?
O9 Mo1 O10 99.5(4) . . ?
O1 Mo1 O10 93.6(4) . . ?
O16 Mo1 O10 148.8(4) . . ?
O9 Mo1 O34 94.4(4) . . ?
O1 Mo1 O34 159.1(3) . . ?
O16 Mo1 O34 83.7(4) . . ?
O10 Mo1 O34 74.4(3) . . ?
O9 Mo1 O17 167.3(4) . . ?
O1 Mo1 O17 87.2(3) . . ?
O16 Mo1 O17 77.5(3) . . ?
O10 Mo1 O17 75.1(3) . . ?
O34 Mo1 O17 73.2(3) . . ?
O9 Mo1 Mo4 136.8(3) . . ?
O1 Mo1 Mo4 85.1(3) . . ?
O16 Mo1 Mo4 32.9(2) . . ?
O10 Mo1 Mo4 122.1(2) . . ?
O34 Mo1 Mo4 86.9(2) . . ?
O17 Mo1 Mo4 47.08(16) . . ?
O11 Mo2 O2 106.8(4) . . ?
O11 Mo2 O10 98.2(4) . . ?
O2 Mo2 O10 98.6(4) . . ?
O11 Mo2 O12 99.1(4) . . ?
O2 Mo2 O12 98.2(3) . . ?
O10 Mo2 O12 151.2(3) . . ?
O11 Mo2 O17 162.6(4) . . ?
O2 Mo2 O17 90.6(3) . . ?
O10 Mo2 O17 78.5(3) . . ?
O12 Mo2 O17 78.0(3) . . ?
O11 Mo2 O35 87.5(4) . . ?
O2 Mo2 O35 165.7(3) . . ?
O10 Mo2 O35 79.5(3) . . ?
O12 Mo2 O35 78.5(3) . . ?
O17 Mo2 O35 75.1(3) . . ?
O13 Mo3 O3 106.0(4) . . ?
O13 Mo3 O14 102.7(4) . . ?
O3 Mo3 O14 98.1(3) . . ?
O13 Mo3 O12 100.0(4) . . ?
O3 Mo3 O12 95.7(3) . . ?
O14 Mo3 O12 148.9(3) . . ?
O13 Mo3 O32 92.9(3) . . ?
O3 Mo3 O32 159.7(3) . . ?
O14 Mo3 O32 84.5(3) . . ?
O12 Mo3 O32 73.3(3) . . ?
O13 Mo3 O17 166.4(3) . . ?
O3 Mo3 O17 87.4(3) . . ?
O14 Mo3 O17 77.3(3) . . ?
O12 Mo3 O17 75.6(3) . . ?
O32 Mo3 O17 73.5(3) . . ?
O13 Mo3 Mo4 135.2(3) . . ?
O3 Mo3 Mo4 84.1(2) . . ?
O14 Mo3 Mo4 32.7(2) . . ?
O12 Mo3 Mo4 122.7(2) . . ?
O32 Mo3 Mo4 87.6(2) . . ?
O17 Mo3 Mo4 47.19(16) . . ?
O15 Mo4 O4 106.6(4) . . ?
O15 Mo4 O14 102.9(4) . . ?
O4 Mo4 O14 96.9(3) . . ?
O15 Mo4 O16 103.0(4) . . ?
O4 Mo4 O16 95.1(4) . . ?
O14 Mo4 O16 146.9(4) . . ?
O15 Mo4 O33 96.7(4) . . ?
O4 Mo4 O33 156.6(3) . . ?
O14 Mo4 O33 79.4(3) . . ?
O16 Mo4 O33 77.4(4) . . ?
O15 Mo4 O17 167.5(4) . . ?
O4 Mo4 O17 85.9(3) . . ?
O14 Mo4 O17 75.2(3) . . ?
O16 Mo4 O17 75.1(3) . . ?
O33 Mo4 O17 70.8(3) . . ?
O15 Mo4 Mo3 134.5(3) . . ?
O4 Mo4 Mo3 82.8(3) . . ?
O14 Mo4 Mo3 31.9(2) . . ?
O16 Mo4 Mo3 120.8(3) . . ?
O33 Mo4 Mo3 82.2(2) . . ?
O17 Mo4 Mo3 45.70(17) . . ?
O15 Mo4 Mo1 134.6(3) . . ?
O4 Mo4 Mo1 81.5(3) . . ?
O14 Mo4 Mo1 120.8(2) . . ?
O16 Mo4 Mo1 31.9(2) . . ?
O33 Mo4 Mo1 80.8(2) . . ?
O17 Mo4 Mo1 45.60(17) . . ?
Mo3 Mo4 Mo1 90.43(4) . . ?
O18 Mo5 O5 103.6(4) . . ?
O18 Mo5 O19 102.4(4) . . ?
O5 Mo5 O19 98.8(4) . . ?
O18 Mo5 O25 101.2(4) . . ?
O5 Mo5 O25 95.7(4) . . ?
O19 Mo5 O25 148.4(4) . . ?
O18 Mo5 O37 96.1(4) . . ?
O5 Mo5 O37 159.2(3) . . ?
O19 Mo5 O37 83.3(4) . . ?
O25 Mo5 O37 73.6(3) . . ?
O18 Mo5 O26 168.0(4) . . ?
O5 Mo5 O26 88.1(3) . . ?
O19 Mo5 O26 77.9(3) . . ?
O25 Mo5 O26 74.7(3) . . ?
O37 Mo5 O26 72.0(3) . . ?
O18 Mo5 Mo8 135.2(3) . . ?
O5 Mo5 Mo8 82.4(2) . . ?
O19 Mo5 Mo8 120.8(3) . . ?
O25 Mo5 Mo8 34.4(2) . . ?
O37 Mo5 Mo8 78.9(2) . . ?
O26 Mo5 Mo8 42.9(2) . . ?
O18 Mo5 Mo6 134.6(3) . . ?
O5 Mo5 Mo6 84.7(3) . . ?
O19 Mo5 Mo6 32.7(3) . . ?
O25 Mo5 Mo6 122.6(2) . . ?
O37 Mo5 Mo6 86.3(2) . . ?
O26 Mo5 Mo6 48.0(2) . . ?
Mo8 Mo5 Mo6 89.90(4) . . ?
O20 Mo6 O6 105.0(5) . . ?
O20 Mo6 O19 104.1(4) . . ?
O6 Mo6 O19 96.6(4) . . ?
O20 Mo6 O21 102.0(4) . . ?
O6 Mo6 O21 96.5(4) . . ?
O19 Mo6 O21 146.5(4) . . ?
O20 Mo6 O38 97.4(4) . . ?
O6 Mo6 O38 157.6(4) . . ?
O19 Mo6 O38 78.2(3) . . ?
O21 Mo6 O38 77.9(3) . . ?
O20 Mo6 O26 168.0(4) . . ?
O6 Mo6 O26 87.0(3) . . ?
O19 Mo6 O26 74.0(3) . . ?
O21 Mo6 O26 76.1(3) . . ?
O38 Mo6 O26 70.6(3) . . ?
O20 Mo6 Mo7 134.4(3) . . ?
O6 Mo6 Mo7 82.6(3) . . ?
O19 Mo6 Mo7 119.8(3) . . ?
O21 Mo6 Mo7 32.8(3) . . ?
O38 Mo6 Mo7 81.3(2) . . ?
O26 Mo6 Mo7 45.86(15) . . ?
O20 Mo6 Mo5 134.9(3) . . ?
O6 Mo6 Mo5 83.1(3) . . ?
O19 Mo6 Mo5 31.2(3) . . ?
O21 Mo6 Mo5 121.4(3) . . ?
O38 Mo6 Mo5 81.5(3) . . ?
O26 Mo6 Mo5 45.27(15) . . ?
Mo7 Mo6 Mo5 90.25(4) . . ?
O22 Mo7 O7 105.4(4) . . ?
O22 Mo7 O21 102.3(4) . . ?
O7 Mo7 O21 100.0(4) . . ?
O22 Mo7 O23 99.9(4) . . ?
O7 Mo7 O23 94.4(4) . . ?
O21 Mo7 O23 149.2(4) . . ?
O22 Mo7 O39 95.5(3) . . ?
O7 Mo7 O39 157.1(3) . . ?
O21 Mo7 O39 84.3(4) . . ?
O23 Mo7 O39 72.5(3) . . ?
O22 Mo7 O26 167.7(4) . . ?
O7 Mo7 O26 86.3(3) . . ?
O21 Mo7 O26 78.9(3) . . ?
O23 Mo7 O26 74.9(3) . . ?
O39 Mo7 O26 72.3(3) . . ?
O22 Mo7 Mo6 135.5(3) . . ?
O7 Mo7 Mo6 84.5(3) . . ?
O21 Mo7 Mo6 33.6(2) . . ?
O23 Mo7 Mo6 122.9(2) . . ?
O39 Mo7 Mo6 87.1(2) . . ?
O26 Mo7 Mo6 48.0(2) . . ?
O8 Mo8 O24 106.9(4) . . ?
O8 Mo8 O25 98.4(4) . . ?
O24 Mo8 O25 98.8(4) . . ?
O8 Mo8 O23 98.4(4) . . ?
O24 Mo8 O23 97.9(4) . . ?
O25 Mo8 O23 151.7(4) . . ?
O8 Mo8 O26 91.1(3) . . ?
O24 Mo8 O26 162.0(4) . . ?
O25 Mo8 O26 77.9(3) . . ?
O23 Mo8 O26 79.2(3) . . ?
O8 Mo8 O44 165.4(4) . . ?
O24 Mo8 O44 87.7(4) . . ?
O25 Mo8 O44 79.3(3) . . ?
O23 Mo8 O44 78.7(3) . . ?
O26 Mo8 O44 74.4(3) . . ?
O8 Mo8 Mo5 85.5(3) . . ?
O24 Mo8 Mo5 134.0(3) . . ?
O25 Mo8 Mo5 35.2(3) . . ?
O23 Mo8 Mo5 124.5(3) . . ?
O26 Mo8 Mo5 45.40(16) . . ?
O44 Mo8 Mo5 84.6(2) . . ?
O27 Mo9 O45 106.1(5) . . ?
O27 Mo9 O28 101.3(5) . . ?
O45 Mo9 O28 103.2(5) . . ?
O27 Mo9 O34 98.7(5) . . ?
O45 Mo9 O34 96.0(4) . . ?
O28 Mo9 O34 147.1(3) . . ?
O27 Mo9 O10 87.9(4) . . ?
O45 Mo9 O10 162.1(4) . . ?
O28 Mo9 O10 84.5(4) . . ?
O34 Mo9 O10 70.3(3) . . ?
O27 Mo9 O35 157.5(5) . . ?
O45 Mo9 O35 95.9(4) . . ?
O28 Mo9 O35 78.1(3) . . ?
O34 Mo9 O35 73.5(3) . . ?
O10 Mo9 O35 69.6(3) . . ?
O29 Mo10 O46 104.9(6) . . ?
O29 Mo10 O30 104.6(4) . . ?
O46 Mo10 O30 99.9(5) . . ?
O29 Mo10 O28 103.6(5) . . ?
O46 Mo10 O28 100.4(5) . . ?
O30 Mo10 O28 139.4(4) . . ?
O29 Mo10 O11 89.3(5) . . ?
O46 Mo10 O11 165.9(4) . . ?
O30 Mo10 O11 75.8(3) . . ?
O28 Mo10 O11 76.0(4) . . ?
O31 Mo11 O47 104.4(4) . . ?
O31 Mo11 O30 103.0(4) . . ?
O47 Mo11 O30 102.7(4) . . ?
O31 Mo11 O32 99.1(4) . . ?
O47 Mo11 O32 95.8(4) . . ?
O30 Mo11 O32 146.4(4) . . ?
O31 Mo11 O35 160.1(4) . . ?
O47 Mo11 O35 94.9(4) . . ?
O30 Mo11 O35 77.0(3) . . ?
O32 Mo11 O35 73.6(3) . . ?
O31 Mo11 O12 90.0(4) . . ?
O47 Mo11 O12 161.5(4) . . ?
O30 Mo11 O12 84.7(3) . . ?
O32 Mo11 O12 70.2(3) . . ?
O35 Mo11 O12 70.0(3) . . ?
O48 Mo12 O33 106.8(4) . . ?
O48 Mo12 O34 101.2(4) . . ?
O33 Mo12 O34 93.7(4) . . ?
O48 Mo12 O32 101.6(4) . . ?
O33 Mo12 O32 96.7(3) . . ?
O34 Mo12 O32 150.8(3) . . ?
O48 Mo12 O35 98.2(4) . . ?
O33 Mo12 O35 154.9(3) . . ?
O34 Mo12 O35 80.2(3) . . ?
O32 Mo12 O35 78.8(3) . . ?
O48 Mo12 O17 174.2(4) . . ?
O33 Mo12 O17 79.0(3) . . ?
O34 Mo12 O17 77.5(3) . . ?
O32 Mo12 O17 77.9(3) . . ?
O35 Mo12 O17 76.0(3) . . ?
O36 Mo13 O49 106.0(5) . . ?
O36 Mo13 O43 100.7(5) . . ?
O49 Mo13 O43 101.2(5) . . ?
O36 Mo13 O37 100.3(5) . . ?
O49 Mo13 O37 97.7(5) . . ?
O43 Mo13 O37 146.6(4) . . ?
O36 Mo13 O44 158.9(4) . . ?
O49 Mo13 O44 94.6(4) . . ?
O43 Mo13 O44 79.3(4) . . ?
O37 Mo13 O44 71.9(3) . . ?
O36 Mo13 O25 88.5(4) . . ?
O49 Mo13 O25 163.1(5) . . ?
O43 Mo13 O25 84.3(4) . . ?
O37 Mo13 O25 70.5(3) . . ?
O44 Mo13 O25 70.5(3) . . ?
O50 Mo14 O38 105.4(5) . . ?
O50 Mo14 O37 101.5(4) . . ?
O38 Mo14 O37 95.8(4) . . ?
O50 Mo14 O39 101.7(4) . . ?
O38 Mo14 O39 96.8(4) . . ?
O37 Mo14 O39 149.5(3) . . ?
O50 Mo14 O44 98.2(5) . . ?
O38 Mo14 O44 156.4(4) . . ?
O37 Mo14 O44 78.7(3) . . ?
O39 Mo14 O44 78.7(3) . . ?
O50 Mo14 O26 174.0(5) . . ?
O38 Mo14 O26 80.6(3) . . ?
O37 Mo14 O26 77.6(3) . . ?
O39 Mo14 O26 77.3(3) . . ?
O44 Mo14 O26 75.8(3) . . ?
O40 Mo15 O51 105.2(4) . . ?
O40 Mo15 O41 101.1(4) . . ?
O51 Mo15 O41 104.3(5) . . ?
O40 Mo15 O39 102.6(4) . . ?
O51 Mo15 O39 94.3(4) . . ?
O41 Mo15 O39 144.7(3) . . ?
O40 Mo15 O23 90.2(4) . . ?
O51 Mo15 O23 160.3(4) . . ?
O41 Mo15 O23 84.2(4) . . ?
O39 Mo15 O23 70.0(3) . . ?
O40 Mo15 O44 160.5(4) . . ?
O51 Mo15 O44 93.7(4) . . ?
O41 Mo15 O44 78.4(3) . . ?
O39 Mo15 O44 70.6(3) . . ?
O23 Mo15 O44 70.3(3) . . ?
O42 Mo16 O52 104.4(7) . . ?
O42 Mo16 O41 105.0(4) . . ?
O52 Mo16 O41 99.3(5) . . ?
O42 Mo16 O43 104.2(4) . . ?
O52 Mo16 O43 99.1(5) . . ?
O41 Mo16 O43 140.0(4) . . ?
O42 Mo16 O24 90.5(4) . . ?
O52 Mo16 O24 165.2(6) . . ?
O41 Mo16 O24 76.6(3) . . ?
O43 Mo16 O24 76.6(3) . . ?
Mo1 O1 Er1 132.5(4) . . ?
Mo2 O2 Er1 129.6(4) . . ?
Mo3 O3 Er1 132.6(4) . . ?
Mo4 O4 Er1 134.3(5) . . ?
Mo5 O5 Er1 131.6(4) . . ?
Mo6 O6 Er1 132.1(5) . . ?
Mo7 O7 Er1 133.9(4) . . ?
Mo8 O8 Er1 129.3(4) . . ?
Mo2 O10 Mo1 110.4(4) . . ?
Mo2 O10 Mo9 109.1(4) . . ?
Mo1 O10 Mo9 102.3(3) . . ?
Mo2 O11 Mo10 113.9(4) . . ?
Mo2 O12 Mo3 110.0(4) . . ?
Mo2 O12 Mo11 108.5(3) . . ?
Mo3 O12 Mo11 103.5(3) . . ?
Mo3 O14 Mo4 115.4(4) . . ?
Mo1 O16 Mo4 115.2(4) . . ?
Mo2 O17 Mo12 102.2(3) . . ?
Mo2 O17 Mo1 90.8(2) . . ?
Mo12 O17 Mo1 97.1(3) . . ?
Mo2 O17 Mo3 91.0(2) . . ?
Mo12 O17 Mo3 97.1(3) . . ?
Mo1 O17 Mo3 165.0(4) . . ?
Mo2 O17 Mo4 165.0(4) . . ?
Mo12 O17 Mo4 92.9(2) . . ?
Mo1 O17 Mo4 87.3(2) . . ?
Mo3 O17 Mo4 87.1(2) . . ?
Mo5 O19 Mo6 116.1(4) . . ?
Mo7 O21 Mo6 113.6(4) . . ?
Mo8 O23 Mo7 108.9(4) . . ?
Mo8 O23 Mo15 109.9(4) . . ?
Mo7 O23 Mo15 102.8(4) . . ?
Mo8 O24 Mo16 114.2(4) . . ?
Mo8 O25 Mo5 110.5(4) . . ?
Mo8 O25 Mo13 107.8(3) . . ?
Mo5 O25 Mo13 102.8(3) . . ?
Mo8 O26 Mo5 91.7(3) . . ?
Mo8 O26 Mo14 103.0(3) . . ?
Mo5 O26 Mo14 97.9(3) . . ?
Mo8 O26 Mo7 91.5(2) . . ?
Mo5 O26 Mo7 164.3(4) . . ?
Mo14 O26 Mo7 96.4(2) . . ?
Mo8 O26 Mo6 165.3(4) . . ?
Mo5 O26 Mo6 86.8(2) . . ?
Mo14 O26 Mo6 91.7(3) . . ?
Mo7 O26 Mo6 86.2(3) . . ?
Mo9 O28 Mo10 119.7(5) . . ?
Mo11 O30 Mo10 121.4(4) . . ?
Mo12 O32 Mo11 106.5(4) . . ?
Mo12 O32 Mo3 109.4(3) . . ?
Mo11 O32 Mo3 105.5(4) . . ?
Mo12 O33 Mo4 117.3(4) . . ?
Mo12 O34 Mo9 105.7(4) . . ?
Mo12 O34 Mo1 110.4(4) . . ?
Mo9 O34 Mo1 104.8(4) . . ?
Mo12 O35 Mo2 106.7(4) . . ?
Mo12 O35 Mo11 93.0(3) . . ?
Mo2 O35 Mo11 99.2(3) . . ?
Mo12 O35 Mo9 92.3(3) . . ?
Mo2 O35 Mo9 98.3(3) . . ?
Mo11 O35 Mo9 159.3(4) . . ?
Mo14 O37 Mo13 108.1(4) . . ?
Mo14 O37 Mo5 110.1(4) . . ?
Mo13 O37 Mo5 104.7(4) . . ?
Mo14 O38 Mo6 117.1(4) . . ?
Mo14 O39 Mo15 109.3(4) . . ?
Mo14 O39 Mo7 111.2(3) . . ?
Mo15 O39 Mo7 105.5(4) . . ?
Mo15 O41 Mo16 120.7(5) . . ?
Mo13 O43 Mo16 119.6(5) . . ?
Mo14 O44 Mo8 106.9(4) . . ?
Mo14 O44 Mo13 93.7(3) . . ?
Mo8 O44 Mo13 98.4(3) . . ?
Mo14 O44 Mo15 93.5(3) . . ?
Mo8 O44 Mo15 97.3(3) . . ?
Mo13 O44 Mo15 160.1(4) . . ?
C13 N1 C5 107.4(11) . . ?
C13 N1 C1 109.3(11) . . ?
C5 N1 C1 115.0(11) . . ?
C13 N1 C9 109.4(11) . . ?
C5 N1 C9 110.8(11) . . ?
C1 N1 C9 105.0(10) . . ?
N1 C1 C2 115.8(11) . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
C2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C3 C2 C1 114.6(12) . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C2 C3 C4 114.7(14) . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 117.9(11) . . ?
N1 C5 H5A 107.8 . . ?
C6 C5 H5A 107.8 . . ?
N1 C5 H5B 107.8 . . ?
C6 C5 H5B 107.8 . . ?
H5A C5 H5B 107.2 . . ?
C5 C6 C7 107.8(12) . . ?
C5 C6 H6A 110.1 . . ?
C7 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
C7 C6 H6B 110.1 . . ?
H6A C6 H6B 108.5 . . ?
C6 C7 C8 113.2(13) . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 114.9(14) . . ?
C10 C9 H9A 108.5 . . ?
N1 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
N1 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C9 112.5(18) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 108.6(16) . . ?
C12 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 115.6(13) . . ?
N1 C13 H13A 108.4 . . ?
C14 C13 H13A 108.4 . . ?
N1 C13 H13B 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C13 111.7(15) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 114.7(17) . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 N2 C25 106.0(17) . . ?
C17 N2 C21 108.3(19) . . ?
C25 N2 C21 132.4(19) . . ?
C17 N2 C29 98.2(17) . . ?
C25 N2 C29 107.0(18) . . ?
C21 N2 C29 99.8(16) . . ?
N2 C17 C18 116.8(18) . . ?
N2 C17 H17A 108.1 . . ?
C18 C17 H17A 108.1 . . ?
N2 C17 H17B 108.1 . . ?
C18 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C19 C18 C17 116.9(17) . . ?
C19 C18 H18A 108.1 . . ?
C17 C18 H18A 108.1 . . ?
C19 C18 H18B 108.1 . . ?
C17 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C18 C19 C20 120(2) . . ?
C18 C19 H19A 107.3 . . ?
C20 C19 H19A 107.3 . . ?
C18 C19 H19B 107.3 . . ?
C20 C19 H19B 107.3 . . ?
H19A C19 H19B 106.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 93.5(18) . . ?
C22 C21 H21A 113.0 . . ?
N2 C21 H21A 113.0 . . ?
C22 C21 H21B 113.0 . . ?
N2 C21 H21B 113.0 . . ?
H21A C21 H21B 110.4 . . ?
C23 C22 C21 166(3) . . ?
C23 C22 H22A 94.3 . . ?
C21 C22 H22A 94.3 . . ?
C23 C22 H22B 94.3 . . ?
C21 C22 H22B 94.3 . . ?
H22A C22 H22B 103.1 . . ?
C22 C23 C24 116(2) . . ?
C22 C23 H23A 108.3 . . ?
C24 C23 H23A 108.3 . . ?
C22 C23 H23B 108.3 . . ?
C24 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 117(2) . . ?
C26 C25 H25A 107.9 . . ?
N2 C25 H25A 107.9 . . ?
C26 C25 H25B 107.9 . . ?
N2 C25 H25B 107.9 . . ?
H25A C25 H25B 107.2 . . ?
C25 C26 C27 131(2) . . ?
C25 C26 H26A 104.6 . . ?
C27 C26 H26A 104.6 . . ?
C25 C26 H26B 104.6 . . ?
C27 C26 H26B 104.6 . . ?
H26A C26 H26B 105.7 . . ?
C28 C27 C26 107.0(15) . . ?
C28 C27 H27A 110.3 . . ?
C26 C27 H27A 110.3 . . ?
C28 C27 H27B 110.3 . . ?
C26 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 121.8(19) . . ?
C30 C29 H29A 106.9 . . ?
N2 C29 H29A 106.9 . . ?
C30 C29 H29B 106.9 . . ?
N2 C29 H29B 106.9 . . ?
H29A C29 H29B 106.7 . . ?
C31 C30 C29 125(2) . . ?
C31 C30 H30A 106.0 . . ?
C29 C30 H30A 106.0 . . ?
C31 C30 H30B 106.0 . . ?
C29 C30 H30B 106.0 . . ?
H30A C30 H30B 106.3 . . ?
C30 C31 C32 107(2) . . ?
C30 C31 H31A 110.4 . . ?
C32 C31 H31A 110.4 . . ?
C30 C31 H31B 110.4 . . ?
C32 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C45 N3 C41 111.9(12) . . ?
C45 N3 C37 105.5(10) . . ?
C41 N3 C37 111.4(11) . . ?
C45 N3 C33 108.0(11) . . ?
C41 N3 C33 107.8(10) . . ?
C37 N3 C33 112.2(11) . . ?
C34 C33 N3 116.4(13) . . ?
C34 C33 H33A 108.2 . . ?
N3 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
N3 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
C33 C34 C35 111.3(15) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 117.5(18) . . ?
C36 C35 H35A 107.9 . . ?
C34 C35 H35A 107.9 . . ?
C36 C35 H35B 107.9 . . ?
C34 C35 H35B 107.9 . . ?
H35A C35 H35B 107.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 114.7(12) . . ?
C38 C37 H37A 108.6 . . ?
N3 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
N3 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 C39 108.5(13) . . ?
C37 C38 H38A 110.0 . . ?
C39 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
C39 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C38 C39 C40 112.4(16) . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C40 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 119.3(13) . . ?
N3 C41 H41A 107.5 . . ?
C42 C41 H41A 107.5 . . ?
N3 C41 H41B 107.5 . . ?
C42 C41 H41B 107.5 . . ?
H41A C41 H41B 107.0 . . ?
C43 C42 C41 111.0(16) . . ?
C43 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C42 C43 C44 110(2) . . ?
C42 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 C46 119.9(13) . . ?
N3 C45 H45A 107.3 . . ?
C46 C45 H45A 107.3 . . ?
N3 C45 H45B 107.3 . . ?
C46 C45 H45B 107.3 . . ?
H45A C45 H45B 106.9 . . ?
C47 C46 C45 114.0(15) . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C46 105.6(16) . . ?
C48 C47 H47A 110.6 . . ?
C46 C47 H47A 110.6 . . ?
C48 C47 H47B 110.6 . . ?
C46 C47 H47B 110.6 . . ?
H47A C47 H47B 108.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C61 N4 C57 112.4(15) . . ?
C61 N4 C49 111.3(16) . . ?
C57 N4 C49 110.8(15) . . ?
C61 N4 C53 105.1(13) . . ?
C57 N4 C53 108.3(14) . . ?
C49 N4 C53 108.8(16) . . ?
C50 C49 N4 125(2) . . ?
C50 C49 H49A 106.0 . . ?
N4 C49 H49A 106.0 . . ?
C50 C49 H49B 106.0 . . ?
N4 C49 H49B 106.0 . . ?
H49A C49 H49B 106.3 . . ?
C51 C50 C49 114(2) . . ?
C51 C50 H50A 108.9 . . ?
C49 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C52 C51 C50 130(3) . . ?
C52 C51 H51A 104.9 . . ?
C50 C51 H51A 104.9 . . ?
C52 C51 H51B 104.9 . . ?
C50 C51 H51B 104.9 . . ?
H51A C51 H51B 105.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N4 119.5(17) . . ?
C54 C53 H53A 107.4 . . ?
N4 C53 H53A 107.4 . . ?
C54 C53 H53B 107.4 . . ?
N4 C53 H53B 107.4 . . ?
H53A C53 H53B 107.0 . . ?
C55 C54 C53 108.1(19) . . ?
C55 C54 H54A 110.1 . . ?
C53 C54 H54A 110.1 . . ?
C55 C54 H54B 110.1 . . ?
C53 C54 H54B 110.1 . . ?
H54A C54 H54B 108.4 . . ?
C54 C55 C56 104(2) . . ?
C54 C55 H55A 111.0 . . ?
C56 C55 H55A 111.0 . . ?
C54 C55 H55B 111.0 . . ?
C56 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N4 119.2(15) . . ?
C58 C57 H57A 107.5 . . ?
N4 C57 H57A 107.5 . . ?
C58 C57 H57B 107.5 . . ?
N4 C57 H57B 107.5 . . ?
H57A C57 H57B 107.0 . . ?
C57 C58 C59 108.9(15) . . ?
C57 C58 H58A 109.9 . . ?
C59 C58 H58A 109.9 . . ?
C57 C58 H58B 109.9 . . ?
C59 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
C58 C59 C60 108.3(17) . . ?
C58 C59 H59A 110.0 . . ?
C60 C59 H59A 110.0 . . ?
C58 C59 H59B 110.0 . . ?
C60 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N4 C61 C62 115.4(15) . . ?
N4 C61 H61A 108.4 . . ?
C62 C61 H61A 108.4 . . ?
N4 C61 H61B 108.4 . . ?
C62 C61 H61B 108.4 . . ?
H61A C61 H61B 107.5 . . ?
C63 C62 C61 117.9(19) . . ?
C63 C62 H62A 107.8 . . ?
C61 C62 H62A 107.8 . . ?
C63 C62 H62B 107.8 . . ?
C61 C62 H62B 107.8 . . ?
H62A C62 H62B 107.2 . . ?
C64 C63 C62 112(2) . . ?
C64 C63 H63A 109.2 . . ?
C62 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
C62 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         1.796
_refine_diff_density_min         -1.618
_refine_diff_density_rms         0.462
_chemical_properties_physical    'Moisture-sensitive, Efflorescent'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_TmMo8
_database_code_depnum_ccdc_archive 'CCDC 1446096'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_TmMo8               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         17 Report
RESPONSE: Most of the tetrabutylammonium cations could not be refined anisotropically due to the extreme disorder found in the butyl chains. The disorder was attributed to thermal libration caused by the quick loss of solvent molecules from the efflorescent crystal.
;
_vrf_CHEMW03_TmMo8               
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: This alert arises because the SQUEEZE procedure was used to model the diffuse contribution of the disordered solvent. The void volumes and electron numbers found with this procedure correspond to 8 acetonitrile molecules, which were added to the formula unit.
;
_vrf_PLAT241_TmMo8               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C59 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT241_TmMo8_2             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C79 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT242_TmMo8               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C10 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT242_TmMo8_2             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C27 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT242_TmMo8_3             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N5 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT342_TmMo8               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04067 Ang.
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;

# Added during the CSD deposition process: Tuesday 16th of February 2016 05:30:01 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Mo16 O52 Tm, 5(C16 H36 N), 8(C2 H3 N)'
_chemical_formula_sum            'C96 H204 Mo16 N13 O52 Tm'
_chemical_formula_weight         4076.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a b'

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

_cell_length_a                   17.8375(2)
_cell_length_b                   32.8499(4)
_cell_length_c                   47.7986(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     28008.1(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    29754
_cell_measurement_theta_min      3.1770
_cell_measurement_theta_max      27.6020

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2591
_exptl_crystal_size_mid          0.1485
_exptl_crystal_size_min          0.0678
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 -1 0.0244 -0.0001 -0.0007 -0.9998 -0.0066 -0.0129 -0.0030
2 2 1 0.1241 2.0003 2.0006 0.9936 0.0475 -0.0244 0.0745
0 1 0 0.0773 -0.0003 0.9999 -0.0011 0.0193 -0.0092 -0.0029
-1 1 -1 0.0654 -1.0007 0.9991 -0.9989 0.0116 -0.0127 -0.0445
1 -1 1 0.0794 1.0007 -0.9991 0.9989 -0.0116 0.0127 0.0445
0 -1 0 0.0712 0.0003 -0.9999 0.0011 -0.0193 0.0092 0.0029
0 0 1 0.0434 0.0001 0.0007 0.9998 0.0066 0.0129 0.0030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             16224
_exptl_absorpt_coefficient_mu    2.087
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            164439
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         28.28
_diffrn_orient_matrix_UB_11      0.0011596000
_diffrn_orient_matrix_UB_12      0.0193307000
_diffrn_orient_matrix_UB_13      0.0065907000
_diffrn_orient_matrix_UB_21      -0.0094568000
_diffrn_orient_matrix_UB_22      -0.0091984000
_diffrn_orient_matrix_UB_23      0.0129587000
_diffrn_orient_matrix_UB_31      0.0386134000
_diffrn_orient_matrix_UB_32      -0.0028510000
_diffrn_orient_matrix_UB_33      0.0029678000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -63.00  -39.00   0.7500   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.8479  111.0000  109.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega   28.00   64.00   0.7500   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.7073 -111.0000 -109.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega   50.50   73.75   0.7500    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.4297 -178.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.75   49.75   0.7500   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.7073  -38.0000  -30.0000 130

#__ type_ start__ end____ width___ exp.time_
  5 omega   80.25  101.25   0.7500   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.7073   57.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
  6 omega  -75.25   37.25   0.7500    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.4297  -57.0000  -90.0000 150

#__ type_ start__ end____ width___ exp.time_
  7 omega -111.25  -87.25   0.7500   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.8479  -77.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega  -14.25  109.50   0.7500   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.7073   77.0000  -30.0000 165

;

_reflns_number_total             32083
_reflns_number_gt                22110
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.348 0.131 0.184 210 67 ' '
2 0.347 0.087 0.344 72 29 ' '
3 1.152 0.131 0.684 210 68 ' '
4 0.153 0.087 0.844 72 29 ' '
5 0.473 0.187 0.012 254 81 ' '
6 0.027 0.187 0.512 254 80 ' '
7 0.973 0.313 0.012 254 78 ' '
8 0.527 0.313 0.512 254 77 ' '
9 0.848 0.369 0.184 210 70 ' '
10 0.652 0.369 0.684 210 70 ' '
11 0.847 0.413 0.344 72 29 ' '
12 0.653 0.413 0.844 72 30 ' '
13 0.347 0.587 0.156 72 28 ' '
14 0.348 0.631 0.316 210 66 ' '
15 0.153 0.587 0.656 72 29 ' '
16 0.152 0.631 0.816 210 67 ' '
17 0.473 0.687 0.488 255 82 ' '
18 0.027 0.687 0.988 255 80 ' '
19 0.973 0.813 0.488 255 79 ' '
20 0.527 0.813 0.988 254 79 ' '
21 0.848 0.869 0.316 210 66 ' '
22 0.652 0.869 0.816 210 68 ' '
23 0.847 0.913 0.156 72 29 ' '
24 0.653 0.913 0.656 72 28 ' '
_platon_squeeze_details          
;
Crystals of TmMo8 are extremely efflorescent and solvent loss occurs 
immediately after they are separated from their mother solutions. Therefore, 
although the crystals were quickly covered with Paratone-N oil and placed in a 
stream of cooled nitrogen (120 K), some partial loss of solvent from the 
crystal could not be avoided. Some acetonitrile molecules were found in 
difference maps exhibiting large disorder and very high isotropic thermal 
factors. As they could not be modeled satisfactorily using atomic sites, 
they were removed from the atomic list and their diffuse contribution was 
treated with the SQUEEZE program. This procedure gave void volumes and 
electron numbers per unit cell which correspond to 8 acetonitrile molecules, 
which were added to the formula unit of compound TmMo8.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0171P)²+1232.7322P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         32083
_refine_ls_number_parameters     1295
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.1116
_refine_ls_wR_factor_ref         0.2396
_refine_ls_wR_factor_gt          0.2275
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.59286(4) 0.48378(2) 0.133830(13) 0.037 Uani 1 1 d . . .
Mo1 Mo 0.52475(8) 0.37979(4) 0.15280(3) 0.042 Uani 1 1 d . . .
Mo2 Mo 0.39958(7) 0.44275(4) 0.12996(2) 0.035 Uani 1 1 d . . .
Mo3 Mo 0.48646(7) 0.44817(4) 0.07095(2) 0.033 Uani 1 1 d . . .
Mo4 Mo 0.61123(8) 0.38572(4) 0.09391(3) 0.040 Uani 1 1 d . . .
Mo5 Mo 0.76673(8) 0.51504(4) 0.17215(3) 0.041 Uani 1 1 d . . .
Mo6 Mo 0.61378(8) 0.55391(4) 0.19592(3) 0.043 Uani 1 1 d . . .
Mo7 Mo 0.58393(7) 0.59775(4) 0.13683(3) 0.038 Uani 1 1 d . . .
Mo8 Mo 0.73750(7) 0.55896(4) 0.11305(3) 0.036 Uani 1 1 d . . .
Mo9 Mo 0.34495(9) 0.34610(4) 0.15180(3) 0.049 Uani 1 1 d . . .
Mo10 Mo 0.21428(8) 0.40898(5) 0.12872(3) 0.049 Uani 1 1 d . . .
Mo11 Mo 0.30626(8) 0.41492(4) 0.06912(3) 0.041 Uani 1 1 d . . .
Mo12 Mo 0.43198(8) 0.35234(4) 0.09247(3) 0.040 Uani 1 1 d . . .
Mo13 Mo 0.89970(8) 0.58226(5) 0.15057(3) 0.050 Uani 1 1 d . . .
Mo14 Mo 0.74475(8) 0.62011(4) 0.17340(3) 0.045 Uani 1 1 d . . .
Mo15 Mo 0.71403(8) 0.66452(4) 0.11367(3) 0.046 Uani 1 1 d . . .
Mo16 Mo 0.87312(9) 0.62633(5) 0.08908(3) 0.052 Uani 1 1 d . . .
O1 O 0.5709(6) 0.4253(3) 0.16066(19) 0.043 Uani 1 1 d . . .
O2 O 0.4614(6) 0.4794(3) 0.14115(18) 0.040 Uani 1 1 d . . .
O3 O 0.5389(5) 0.4843(3) 0.08950(19) 0.035 Uani 1 1 d . . .
O4 O 0.6487(6) 0.4291(3) 0.10872(18) 0.036 Uani 1 1 d . . .
O5 O 0.7077(6) 0.4786(3) 0.15716(18) 0.038 Uani 1 1 d . . .
O6 O 0.5748(6) 0.5124(3) 0.1789(2) 0.045 Uani 1 1 d . . .
O7 O 0.5507(6) 0.5498(3) 0.12678(19) 0.039 Uani 1 1 d . . .
O8 O 0.6837(5) 0.5168(3) 0.10528(19) 0.036 Uani 1 1 d . . .
O9 O 0.5318(7) 0.3514(4) 0.1823(2) 0.060 Uani 1 1 d . . .
O10 O 0.4230(8) 0.4034(3) 0.1591(2) 0.056 Uani 1 1 d . . .
O11 O 0.3117(6) 0.4565(3) 0.1413(2) 0.048 Uani 1 1 d . . .
O12 O 0.3912(6) 0.4588(3) 0.0914(2) 0.040 Uani 1 1 d . . .
O13 O 0.4671(6) 0.4702(3) 0.0400(2) 0.045 Uani 1 1 d . . .
O14 O 0.5643(6) 0.4123(3) 0.0620(2) 0.040 Uani 1 1 d . . .
O15 O 0.6844(6) 0.3614(3) 0.0795(2) 0.049 Uani 1 1 d . . .
O16 O 0.5973(7) 0.3573(4) 0.1291(2) 0.058 Uani 1 1 d . . .
O17 O 0.4915(6) 0.4085(3) 0.1109(2) 0.043 Uani 1 1 d . . .
O18 O 0.8393(7) 0.4884(4) 0.1864(2) 0.052 Uani 1 1 d . . .
O19 O 0.7080(6) 0.5283(3) 0.2038(2) 0.044 Uani 1 1 d . . .
O20 O 0.5730(6) 0.5556(4) 0.2276(2) 0.055 Uani 1 1 d . . .
O21 O 0.5592(5) 0.5946(3) 0.1752(2) 0.043 Uani 1 1 d . . .
O22 O 0.5213(7) 0.6306(3) 0.1236(2) 0.049 Uani 1 1 d . . .
O23 O 0.6634(6) 0.6003(3) 0.1069(2) 0.043 Uani 1 1 d . . .
O24 O 0.7920(6) 0.5696(3) 0.0846(2) 0.042 Uani 1 1 d . . .
O25 O 0.8125(6) 0.5330(3) 0.1362(2) 0.042 Uani 1 1 d . . .
O26 O 0.6861(6) 0.5644(3) 0.1546(2) 0.038 Uani 1 1 d . . .
O27 O 0.3699(8) 0.3318(4) 0.1848(3) 0.066 Uani 1 1 d . . .
O28 O 0.2645(7) 0.3822(4) 0.1596(2) 0.059 Uani 1 1 d . . .
O29 O 0.1523(7) 0.4389(4) 0.1444(2) 0.059 Uani 1 1 d . . .
O30 O 0.2352(6) 0.4367(3) 0.0943(2) 0.048 Uani 1 1 d . . .
O31 O 0.3006(6) 0.4476(4) 0.0421(2) 0.053 Uani 1 1 d . . .
O32 O 0.4122(6) 0.3944(3) 0.0637(2) 0.040 Uani 1 1 d . . .
O33 O 0.5250(6) 0.3414(3) 0.0825(2) 0.047 Uani 1 1 d . . .
O34 O 0.4449(7) 0.3371(3) 0.1322(2) 0.048 Uani 1 1 d . . .
O35 O 0.3452(6) 0.3873(3) 0.1121(2) 0.046 Uani 1 1 d . . .
O36 O 0.9571(6) 0.5444(4) 0.1612(3) 0.059 Uani 1 1 d . . .
O37 O 0.8202(6) 0.5769(4) 0.1798(2) 0.055 Uani 1 1 d . . .
O38 O 0.6859(7) 0.6071(4) 0.2018(2) 0.053 Uani 1 1 d . . .
O39 O 0.6659(6) 0.6446(3) 0.1498(2) 0.043 Uani 1 1 d . . .
O40 O 0.6379(7) 0.6858(3) 0.0980(3) 0.056 Uani 1 1 d . . .
O41 O 0.7771(7) 0.6502(3) 0.0835(3) 0.054 Uani 1 1 d . . .
O42 O 0.9070(7) 0.6175(4) 0.0566(3) 0.070 Uani 1 1 d . . .
O43 O 0.9227(6) 0.5861(3) 0.1117(2) 0.049 Uani 1 1 d . . .
O44 O 0.7934(6) 0.6138(3) 0.1330(2) 0.046 Uani 1 1 d . . .
O45 O 0.1637(7) 0.3685(4) 0.1165(3) 0.064 Uani 1 1 d . . .
O46 O 0.2629(7) 0.3712(3) 0.0586(2) 0.050 Uani 1 1 d . . .
O47 O 0.3818(7) 0.3124(3) 0.0809(2) 0.054 Uani 1 1 d . . .
O48 O 0.3008(7) 0.3054(4) 0.1373(3) 0.063 Uani 1 1 d . . .
O49 O 0.9387(7) 0.6254(4) 0.1632(3) 0.064 Uani 1 1 d . . .
O50 O 0.7917(7) 0.6615(4) 0.1846(3) 0.059 Uani 1 1 d . . .
O51 O 0.7605(7) 0.7039(4) 0.1289(3) 0.061 Uani 1 1 d . . .
O52 O 0.9232(8) 0.6680(4) 0.1008(3) 0.073 Uani 1 1 d . . .
N1 N 0.5661(9) 0.5990(4) 0.0281(3) 0.056 Uani 1 1 d . . .
C1 C 0.5209(11) 0.5973(7) 0.0556(3) 0.064 Uani 1 1 d . . .
H1A H 0.5508 0.5837 0.0698 0.077 Uiso 1 1 calc R . .
H1B H 0.5116 0.6248 0.0620 0.077 Uiso 1 1 calc R . .
C2 C 0.4481(9) 0.5757(6) 0.0528(3) 0.056 Uani 1 1 d . . .
H2A H 0.4563 0.5495 0.0440 0.067 Uiso 1 1 calc R . .
H2B H 0.4151 0.5914 0.0408 0.067 Uiso 1 1 calc R . .
C3 C 0.4110(9) 0.5695(6) 0.0809(3) 0.052 Uani 1 1 d . . .
H3A H 0.4109 0.5951 0.0909 0.063 Uiso 1 1 calc R . .
H3B H 0.4403 0.5502 0.0917 0.063 Uiso 1 1 calc R . .
C4 C 0.3312(11) 0.5540(6) 0.0786(4) 0.068 Uani 1 1 d . . .
H4A H 0.3105 0.5508 0.0970 0.102 Uiso 1 1 calc R . .
H4B H 0.3309 0.5282 0.0692 0.102 Uiso 1 1 calc R . .
H4C H 0.3016 0.5732 0.0683 0.102 Uiso 1 1 calc R . .
C5 C 0.5899(10) 0.5587(5) 0.0175(3) 0.050 Uani 1 1 d . . .
H5A H 0.6121 0.5629 -0.0008 0.060 Uiso 1 1 calc R . .
H5B H 0.5451 0.5425 0.0148 0.060 Uiso 1 1 calc R . .
C6 C 0.6451(11) 0.5334(5) 0.0349(4) 0.057 Uani 1 1 d . . .
H6A H 0.6244 0.5290 0.0534 0.068 Uiso 1 1 calc R . .
H6B H 0.6917 0.5483 0.0370 0.068 Uiso 1 1 calc R . .
C7 C 0.6612(10) 0.4918(5) 0.0210(4) 0.058 Uani 1 1 d . . .
H7A H 0.6147 0.4767 0.0194 0.070 Uiso 1 1 calc R . .
H7B H 0.6808 0.4962 0.0024 0.070 Uiso 1 1 calc R . .
C8 C 0.7175(12) 0.4667(8) 0.0379(5) 0.089 Uani 1 1 d . . .
H8A H 0.7259 0.4411 0.0287 0.133 Uiso 1 1 calc R . .
H8B H 0.6980 0.4619 0.0563 0.133 Uiso 1 1 calc R . .
H8C H 0.7640 0.4813 0.0393 0.133 Uiso 1 1 calc R . .
C9 C 0.6331(15) 0.6272(9) 0.0346(4) 0.105 Uani 1 1 d . . .
H9A H 0.6611 0.6161 0.0503 0.126 Uiso 1 1 calc R . .
H9B H 0.6143 0.6538 0.0401 0.126 Uiso 1 1 calc R . .
C10 C 0.6866(13) 0.6322(7) 0.0091(4) 0.081 Uani 1 1 d . . .
H10A H 0.7071 0.6058 0.0042 0.097 Uiso 1 1 calc R . .
H10B H 0.6579 0.6419 -0.0068 0.097 Uiso 1 1 calc R . .
C11 C 0.748(2) 0.6604(11) 0.0144(6) 0.165 Uani 1 1 d D . .
H11A H 0.7874 0.6561 0.0006 0.198 Uiso 1 1 calc R . .
H11B H 0.7694 0.6549 0.0327 0.198 Uiso 1 1 calc R . .
C12 C 0.723(3) 0.7044(12) 0.0132(11) 0.276 Uani 1 1 d D . .
H12A H 0.7649 0.7219 0.0171 0.414 Uiso 1 1 calc R . .
H12B H 0.6846 0.7089 0.0269 0.414 Uiso 1 1 calc R . .
H12C H 0.7037 0.7103 -0.0051 0.414 Uiso 1 1 calc R . .
C13 C 0.5155(12) 0.6160(6) 0.0048(3) 0.059 Uani 1 1 d . . .
H13A H 0.4728 0.5981 0.0024 0.071 Uiso 1 1 calc R . .
H13B H 0.5433 0.6161 -0.0127 0.071 Uiso 1 1 calc R . .
C14 C 0.4863(14) 0.6603(7) 0.0108(4) 0.081 Uani 1 1 d . . .
H14A H 0.4610 0.6607 0.0287 0.097 Uiso 1 1 calc R . .
H14B H 0.5287 0.6787 0.0118 0.097 Uiso 1 1 calc R . .
C15 C 0.4339(17) 0.6746(7) -0.0112(4) 0.097 Uani 1 1 d . . .
H15A H 0.4568 0.6707 -0.0295 0.116 Uiso 1 1 calc R . .
H15B H 0.4247 0.7035 -0.0088 0.116 Uiso 1 1 calc R . .
C16 C 0.3604(17) 0.6520(8) -0.0102(5) 0.105 Uani 1 1 d . . .
H16A H 0.3276 0.6622 -0.0245 0.158 Uiso 1 1 calc R . .
H16B H 0.3377 0.6558 0.0078 0.158 Uiso 1 1 calc R . .
H16C H 0.3692 0.6235 -0.0133 0.158 Uiso 1 1 calc R . .
N2 N 0.4205(12) 0.4428(6) 0.2407(3) 0.086 Uani 1 1 d DU . .
C17 C 0.4899(15) 0.4397(7) 0.2223(4) 0.095 Uani 1 1 d . . .
H17A H 0.4869 0.4604 0.2080 0.114 Uiso 1 1 calc R . .
H17B H 0.4894 0.4134 0.2131 0.114 Uiso 1 1 calc R . .
C18 C 0.5686(14) 0.4446(7) 0.2386(4) 0.103 Uani 1 1 d . . .
H18A H 0.5783 0.4733 0.2418 0.124 Uiso 1 1 calc R . .
H18B H 0.5651 0.4314 0.2567 0.124 Uiso 1 1 calc R . .
C19 C 0.6344(15) 0.4261(7) 0.2221(5) 0.095 Uani 1 1 d . . .
H19A H 0.6225 0.3980 0.2177 0.114 Uiso 1 1 calc R . .
H19B H 0.6395 0.4407 0.2046 0.114 Uiso 1 1 calc R . .
C20 C 0.7062(15) 0.4272(10) 0.2368(5) 0.126 Uani 1 1 d . . .
H20A H 0.7445 0.4159 0.2250 0.189 Uiso 1 1 calc R . .
H20B H 0.7026 0.4116 0.2537 0.189 Uiso 1 1 calc R . .
H20C H 0.7186 0.4549 0.2412 0.189 Uiso 1 1 calc R . .
C21 C 0.4233(18) 0.4819(7) 0.2549(5) 0.119 Uani 1 1 d DU . .
H21A H 0.4738 0.4871 0.2615 0.142 Uiso 1 1 calc R . .
H21B H 0.3900 0.4816 0.2709 0.142 Uiso 1 1 calc R . .
C22 C 0.3987(15) 0.5166(7) 0.2339(6) 0.112 Uani 1 1 d DU . .
H22A H 0.3478 0.5123 0.2274 0.134 Uiso 1 1 calc R . .
H22B H 0.4320 0.5177 0.2179 0.134 Uiso 1 1 calc R . .
C23 C 0.405(3) 0.5570(9) 0.2520(7) 0.179 Uani 1 1 d U . .
H23A H 0.4559 0.5612 0.2583 0.215 Uiso 1 1 calc R . .
H23B H 0.3725 0.5553 0.2683 0.215 Uiso 1 1 calc R . .
C24 C 0.378(3) 0.5947(11) 0.2317(9) 0.213 Uani 1 1 d U . .
H24A H 0.3792 0.6197 0.2421 0.319 Uiso 1 1 calc R . .
H24B H 0.3280 0.5897 0.2252 0.319 Uiso 1 1 calc R . .
H24C H 0.4114 0.5967 0.2160 0.319 Uiso 1 1 calc R . .
C25 C 0.3507(16) 0.4322(11) 0.2215(5) 0.122 Uani 1 1 d U . .
H25A H 0.3492 0.4506 0.2056 0.147 Uiso 1 1 calc R . .
H25B H 0.3552 0.4046 0.2145 0.147 Uiso 1 1 calc R . .
C26 C 0.2855(13) 0.4360(12) 0.2368(6) 0.156 Uani 1 1 d DU . .
H26A H 0.2872 0.4614 0.2472 0.187 Uiso 1 1 calc R . .
H26B H 0.2829 0.4139 0.2503 0.187 Uiso 1 1 calc R . .
C27 C 0.2134(15) 0.4355(11) 0.2185(6) 0.141 Uani 1 1 d DU . .
H27A H 0.1706 0.4261 0.2293 0.170 Uiso 1 1 calc R . .
H27B H 0.2198 0.4179 0.2024 0.170 Uiso 1 1 calc R . .
C28 C 0.203(3) 0.4809(14) 0.2093(12) 0.251 Uani 1 1 d U . .
H28A H 0.1600 0.4831 0.1973 0.377 Uiso 1 1 calc R . .
H28B H 0.2468 0.4899 0.1994 0.377 Uiso 1 1 calc R . .
H28C H 0.1956 0.4977 0.2255 0.377 Uiso 1 1 calc R . .
C29 C 0.4237(12) 0.4077(6) 0.2634(4) 0.121 Uani 1 1 d DU . .
H29A H 0.4665 0.4131 0.2753 0.145 Uiso 1 1 calc R . .
H29B H 0.3793 0.4103 0.2750 0.145 Uiso 1 1 calc R . .
C30 C 0.4288(17) 0.3633(7) 0.2541(5) 0.145 Uani 1 1 d DU . .
H30A H 0.3778 0.3547 0.2505 0.174 Uiso 1 1 calc R . .
H30B H 0.4541 0.3636 0.2362 0.174 Uiso 1 1 calc R . .
C31 C 0.4649(17) 0.3290(8) 0.2708(7) 0.239 Uani 1 1 d D . .
H31A H 0.4556 0.3025 0.2626 0.287 Uiso 1 1 calc R . .
H31B H 0.4492 0.3290 0.2903 0.287 Uiso 1 1 calc R . .
C32 C 0.5467(15) 0.3426(10) 0.2673(15) 0.359 Uani 1 1 d D . .
H32A H 0.5789 0.3248 0.2777 0.538 Uiso 1 1 calc R . .
H32B H 0.5522 0.3700 0.2741 0.538 Uiso 1 1 calc R . .
H32C H 0.5601 0.3416 0.2479 0.538 Uiso 1 1 calc R . .
N3 N 0.4627(10) 0.7365(4) 0.1558(3) 0.070 Uani 1 1 d . . .
C33 C 0.5022(11) 0.7769(4) 0.1479(4) 0.066 Uani 1 1 d . . .
H33A H 0.4698 0.7919 0.1353 0.079 Uiso 1 1 calc R . .
H33B H 0.5078 0.7931 0.1648 0.079 Uiso 1 1 calc R . .
C34 C 0.5781(14) 0.7727(7) 0.1344(5) 0.088 Uani 1 1 d . . .
H34A H 0.6106 0.7574 0.1468 0.106 Uiso 1 1 calc R . .
H34B H 0.5727 0.7572 0.1172 0.106 Uiso 1 1 calc R . .
C35 C 0.615(2) 0.8123(8) 0.1277(5) 0.121 Uani 1 1 d . . .
H35A H 0.5791 0.8283 0.1171 0.146 Uiso 1 1 calc R . .
H35B H 0.6228 0.8263 0.1453 0.146 Uiso 1 1 calc R . .
C36 C 0.6820(16) 0.8136(11) 0.1133(8) 0.142 Uani 1 1 d . . .
H36A H 0.6971 0.8414 0.1108 0.213 Uiso 1 1 calc R . .
H36B H 0.6757 0.8010 0.0953 0.213 Uiso 1 1 calc R . .
H36C H 0.7197 0.7993 0.1237 0.213 Uiso 1 1 calc R . .
C37 C 0.4446(12) 0.7128(6) 0.1288(4) 0.066 Uani 1 1 d . . .
H37A H 0.4911 0.7072 0.1190 0.079 Uiso 1 1 calc R . .
H37B H 0.4226 0.6868 0.1339 0.079 Uiso 1 1 calc R . .
C38 C 0.3924(15) 0.7342(6) 0.1092(4) 0.089 Uani 1 1 d . . .
H38A H 0.4141 0.7600 0.1035 0.107 Uiso 1 1 calc R . .
H38B H 0.3452 0.7396 0.1185 0.107 Uiso 1 1 calc R . .
C39 C 0.3786(15) 0.7068(6) 0.0830(5) 0.100 Uani 1 1 d D . .
H39A H 0.4264 0.7001 0.0744 0.120 Uiso 1 1 calc R . .
H39B H 0.3549 0.6816 0.0887 0.120 Uiso 1 1 calc R . .
C40 C 0.3284(18) 0.7286(10) 0.0614(6) 0.142 Uani 1 1 d D . .
H40A H 0.3200 0.7109 0.0457 0.214 Uiso 1 1 calc R . .
H40B H 0.3526 0.7530 0.0551 0.214 Uiso 1 1 calc R . .
H40C H 0.2812 0.7353 0.0698 0.214 Uiso 1 1 calc R . .
C41 C 0.3942(12) 0.7499(6) 0.1715(5) 0.073 Uani 1 1 d . . .
H41A H 0.3633 0.7662 0.1591 0.088 Uiso 1 1 calc R . .
H41B H 0.4097 0.7671 0.1869 0.088 Uiso 1 1 calc R . .
C42 C 0.3464(14) 0.7146(8) 0.1831(6) 0.096 Uani 1 1 d . . .
H42A H 0.3744 0.7009 0.1977 0.115 Uiso 1 1 calc R . .
H42B H 0.3376 0.6951 0.1683 0.115 Uiso 1 1 calc R . .
C43 C 0.2682(16) 0.7285(8) 0.1954(6) 0.105 Uani 1 1 d . . .
H43A H 0.2768 0.7498 0.2090 0.125 Uiso 1 1 calc R . .
H43B H 0.2384 0.7399 0.1804 0.125 Uiso 1 1 calc R . .
C44 C 0.2261(18) 0.6963(9) 0.2085(7) 0.126 Uani 1 1 d . . .
H44A H 0.1797 0.7070 0.2155 0.189 Uiso 1 1 calc R . .
H44B H 0.2547 0.6851 0.2237 0.189 Uiso 1 1 calc R . .
H44C H 0.2160 0.6753 0.1951 0.189 Uiso 1 1 calc R . .
C45 C 0.5120(12) 0.7098(6) 0.1733(4) 0.066 Uani 1 1 d . . .
H45A H 0.5553 0.7023 0.1621 0.079 Uiso 1 1 calc R . .
H45B H 0.4847 0.6850 0.1774 0.079 Uiso 1 1 calc R . .
C46 C 0.5407(12) 0.7280(7) 0.2014(4) 0.074 Uani 1 1 d . . .
H46A H 0.5705 0.7521 0.1976 0.088 Uiso 1 1 calc R . .
H46B H 0.4981 0.7363 0.2127 0.088 Uiso 1 1 calc R . .
C47 C 0.588(2) 0.6977(8) 0.2177(6) 0.121 Uani 1 1 d . . .
H47A H 0.6138 0.7115 0.2328 0.145 Uiso 1 1 calc R . .
H47B H 0.6245 0.6853 0.2055 0.145 Uiso 1 1 calc R . .
C48 C 0.535(2) 0.6647(8) 0.2299(7) 0.154 Uani 1 1 d . . .
H48A H 0.5648 0.6450 0.2399 0.231 Uiso 1 1 calc R . .
H48B H 0.5091 0.6515 0.2149 0.231 Uiso 1 1 calc R . .
H48C H 0.5001 0.6771 0.2424 0.231 Uiso 1 1 calc R . .
N4 N 1.0807(11) 0.5203(6) 0.0755(4) 0.091 Uani 1 1 d U . .
C49 C 1.1327(10) 0.5232(7) 0.1003(5) 0.095 Uani 1 1 d . . .
H49A H 1.1811 0.5327 0.0937 0.114 Uiso 1 1 calc R . .
H49B H 1.1399 0.4961 0.1078 0.114 Uiso 1 1 calc R . .
C50 C 1.1079(14) 0.5507(9) 0.1240(5) 0.100 Uani 1 1 d . . .
H50A H 1.0989 0.5779 0.1168 0.120 Uiso 1 1 calc R . .
H50B H 1.0613 0.5405 0.1318 0.120 Uiso 1 1 calc R . .
C51 C 1.1638(14) 0.5524(9) 0.1456(6) 0.106 Uani 1 1 d . . .
H51A H 1.2103 0.5615 0.1372 0.127 Uiso 1 1 calc R . .
H51B H 1.1719 0.5249 0.1524 0.127 Uiso 1 1 calc R . .
C52 C 1.1482(19) 0.5786(9) 0.1700(6) 0.129 Uani 1 1 d . . .
H52A H 1.1898 0.5775 0.1827 0.194 Uiso 1 1 calc R . .
H52B H 1.1037 0.5692 0.1793 0.194 Uiso 1 1 calc R . .
H52C H 1.1411 0.6062 0.1638 0.194 Uiso 1 1 calc R . .
C53 C 1.0055(13) 0.5045(7) 0.0850(5) 0.085 Uani 1 1 d . . .
H53A H 0.9721 0.5045 0.0690 0.102 Uiso 1 1 calc R . .
H53B H 0.9854 0.5237 0.0985 0.102 Uiso 1 1 calc R . .
C54 C 1.0030(12) 0.4615(7) 0.0984(5) 0.095 Uani 1 1 d . . .
H54A H 1.0124 0.4416 0.0838 0.114 Uiso 1 1 calc R . .
H54B H 1.0440 0.4595 0.1117 0.114 Uiso 1 1 calc R . .
C55 C 0.9304(16) 0.4494(12) 0.1135(7) 0.151 Uani 1 1 d . . .
H55A H 0.9336 0.4213 0.1197 0.181 Uiso 1 1 calc R . .
H55B H 0.9235 0.4665 0.1299 0.181 Uiso 1 1 calc R . .
C56 C 0.865(2) 0.4545(9) 0.0940(8) 0.180 Uani 1 1 d . . .
H56A H 0.8193 0.4475 0.1037 0.269 Uiso 1 1 calc R . .
H56B H 0.8709 0.4369 0.0781 0.269 Uiso 1 1 calc R . .
H56C H 0.8621 0.4822 0.0878 0.269 Uiso 1 1 calc R . .
C57 C 1.1183(16) 0.4912(8) 0.0555(5) 0.120 Uani 1 1 d U . .
H57A H 1.1272 0.4657 0.0653 0.143 Uiso 1 1 calc R . .
H57B H 1.1668 0.5023 0.0504 0.143 Uiso 1 1 calc R . .
C58 C 1.074(2) 0.4822(11) 0.0287(6) 0.167 Uani 1 1 d DU . .
H58A H 1.0653 0.5068 0.0179 0.200 Uiso 1 1 calc R . .
H58B H 1.0267 0.4691 0.0327 0.200 Uiso 1 1 calc R . .
C59 C 1.129(2) 0.4529(12) 0.0134(6) 0.227 Uani 1 1 d DU . .
H59A H 1.1802 0.4572 0.0198 0.273 Uiso 1 1 calc R . .
H59B H 1.1156 0.4247 0.0169 0.273 Uiso 1 1 calc R . .
C60 C 1.122(2) 0.4630(11) -0.0169(7) 0.161 Uani 1 1 d DU . .
H60A H 1.1593 0.4486 -0.0273 0.241 Uiso 1 1 calc R . .
H60B H 1.1283 0.4918 -0.0195 0.241 Uiso 1 1 calc R . .
H60C H 1.0729 0.4551 -0.0234 0.241 Uiso 1 1 calc R . .
C61 C 1.0651(12) 0.5607(9) 0.0625(6) 0.123 Uani 1 1 d D . .
H61A H 1.0416 0.5778 0.0765 0.147 Uiso 1 1 calc R . .
H61B H 1.0290 0.5567 0.0476 0.147 Uiso 1 1 calc R . .
C62 C 1.1324(13) 0.5837(10) 0.0505(7) 0.154 Uani 1 1 d D . .
H62A H 1.1683 0.5893 0.0653 0.185 Uiso 1 1 calc R . .
H62B H 1.1570 0.5671 0.0365 0.185 Uiso 1 1 calc R . .
C63 C 1.1068(19) 0.6231(14) 0.0376(9) 0.215 Uani 1 1 d . . .
H63A H 1.0796 0.6391 0.0513 0.257 Uiso 1 1 calc R . .
H63B H 1.0733 0.6175 0.0221 0.257 Uiso 1 1 calc R . .
C64 C 1.177(2) 0.6477(14) 0.0270(10) 0.224 Uani 1 1 d . . .
H64A H 1.1607 0.6732 0.0193 0.335 Uiso 1 1 calc R . .
H64B H 1.2022 0.6323 0.0127 0.335 Uiso 1 1 calc R . .
H64C H 1.2104 0.6525 0.0423 0.335 Uiso 1 1 calc R . .
N5 N 0.5558(15) 0.2233(8) 0.1574(6) 0.127 Uiso 1 1 d D . .
C65 C 0.5129(15) 0.2536(10) 0.1775(6) 0.190 Uiso 1 1 d D . .
H65A H 0.5489 0.2666 0.1898 0.229 Uiso 1 1 calc R . .
H65B H 0.4893 0.2747 0.1664 0.229 Uiso 1 1 calc R . .
C66 C 0.451(2) 0.2318(12) 0.1957(7) 0.173 Uiso 1 1 d D . .
H66A H 0.4049 0.2305 0.1852 0.208 Uiso 1 1 calc R . .
H66B H 0.4673 0.2042 0.1997 0.208 Uiso 1 1 calc R . .
C67 C 0.438(2) 0.2549(11) 0.2238(7) 0.180 Uiso 1 1 d D . .
H67A H 0.4242 0.2832 0.2210 0.216 Uiso 1 1 calc R . .
H67B H 0.4799 0.2529 0.2365 0.216 Uiso 1 1 calc R . .
C68 C 0.369(2) 0.2280(12) 0.2333(7) 0.180 Uiso 1 1 d D . .
H68A H 0.3490 0.2385 0.2505 0.270 Uiso 1 1 calc R . .
H68B H 0.3852 0.2004 0.2361 0.270 Uiso 1 1 calc R . .
H68C H 0.3308 0.2287 0.2191 0.270 Uiso 1 1 calc R . .
C69 C 0.606(2) 0.1916(10) 0.1720(8) 0.180 Uiso 1 1 d D . .
H69A H 0.6320 0.1758 0.1579 0.216 Uiso 1 1 calc R . .
H69B H 0.5745 0.1731 0.1826 0.216 Uiso 1 1 calc R . .
C70 C 0.6653(18) 0.2118(10) 0.1922(8) 0.161 Uiso 1 1 d D . .
H70A H 0.7106 0.2194 0.1823 0.193 Uiso 1 1 calc R . .
H70B H 0.6448 0.2354 0.2017 0.193 Uiso 1 1 calc R . .
C71 C 0.680(2) 0.1758(11) 0.2131(8) 0.180 Uiso 1 1 d D . .
H71A H 0.6333 0.1695 0.2226 0.216 Uiso 1 1 calc R . .
H71B H 0.6944 0.1520 0.2024 0.216 Uiso 1 1 calc R . .
C72 C 0.741(3) 0.1840(17) 0.2357(10) 0.265 Uiso 1 1 d D . .
H72A H 0.7441 0.1613 0.2483 0.397 Uiso 1 1 calc R . .
H72B H 0.7289 0.2082 0.2460 0.397 Uiso 1 1 calc R . .
H72C H 0.7891 0.1877 0.2268 0.397 Uiso 1 1 calc R . .
C73 C 0.500(2) 0.2001(10) 0.1383(7) 0.196 Uiso 1 1 d D . .
H73A H 0.5271 0.1847 0.1243 0.235 Uiso 1 1 calc R . .
H73B H 0.4705 0.1813 0.1494 0.235 Uiso 1 1 calc R . .
C74 C 0.4478(16) 0.2315(11) 0.1240(8) 0.203 Uiso 1 1 d D . .
H74A H 0.4758 0.2502 0.1122 0.243 Uiso 1 1 calc R . .
H74B H 0.4190 0.2469 0.1376 0.243 Uiso 1 1 calc R . .
C75 C 0.397(2) 0.2026(11) 0.1063(8) 0.180 Uiso 1 1 d D . .
H75A H 0.3800 0.2205 0.0914 0.216 Uiso 1 1 calc R . .
H75B H 0.3535 0.1995 0.1184 0.216 Uiso 1 1 calc R . .
C76 C 0.399(2) 0.1602(11) 0.0910(8) 0.180 Uiso 1 1 d D . .
H76A H 0.3502 0.1537 0.0840 0.270 Uiso 1 1 calc R . .
H76B H 0.4149 0.1395 0.1040 0.270 Uiso 1 1 calc R . .
H76C H 0.4340 0.1614 0.0757 0.270 Uiso 1 1 calc R . .
C77 C 0.607(2) 0.2503(12) 0.1383(7) 0.180 Uiso 1 1 d D . .
H77A H 0.6527 0.2559 0.1484 0.216 Uiso 1 1 calc R . .
H77B H 0.5815 0.2761 0.1354 0.216 Uiso 1 1 calc R . .
C78 C 0.6282(18) 0.2327(11) 0.1088(7) 0.182 Uiso 1 1 d D . .
H78A H 0.6534 0.2068 0.1117 0.218 Uiso 1 1 calc R . .
H78B H 0.5822 0.2271 0.0987 0.218 Uiso 1 1 calc R . .
C79 C 0.678(3) 0.2591(15) 0.0902(10) 0.261 Uiso 1 1 d D . .
H79A H 0.7200 0.2676 0.1017 0.314 Uiso 1 1 calc R . .
H79B H 0.6495 0.2835 0.0862 0.314 Uiso 1 1 calc R . .
C80 C 0.712(3) 0.2453(15) 0.0621(9) 0.224 Uiso 1 1 d D . .
H80A H 0.7345 0.2681 0.0529 0.336 Uiso 1 1 calc R . .
H80B H 0.6730 0.2342 0.0504 0.336 Uiso 1 1 calc R . .
H80C H 0.7492 0.2248 0.0654 0.336 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
Tm1 O7 2.321(10) . ?
Tm1 O3 2.327(9) . ?
Tm1 O5 2.338(10) . ?
Tm1 O1 2.343(10) . ?
Tm1 O6 2.371(10) . ?
Tm1 O2 2.376(11) . ?
Tm1 O4 2.379(9) . ?
Tm1 O8 2.380(10) . ?
Mo1 O9 1.697(11) . ?
Mo1 O1 1.747(11) . ?
Mo1 O16 1.873(10) . ?
Mo1 O10 1.998(12) . ?
Mo1 O34 2.228(12) . ?
Mo1 O17 2.292(9) . ?
Mo1 Mo4 3.2154(19) . ?
Mo2 O2 1.716(11) . ?
Mo2 O11 1.718(10) . ?
Mo2 O12 1.921(9) . ?
Mo2 O10 1.944(10) . ?
Mo2 O17 2.189(10) . ?
Mo2 O35 2.234(11) . ?
Mo3 O13 1.681(10) . ?
Mo3 O3 1.752(9) . ?
Mo3 O14 1.870(10) . ?
Mo3 O12 1.992(10) . ?
Mo3 O32 2.234(9) . ?
Mo3 O17 2.313(9) . ?
Mo3 Mo4 3.2198(18) . ?
Mo4 O15 1.679(11) . ?
Mo4 O4 1.726(9) . ?
Mo4 O16 1.939(11) . ?
Mo4 O14 1.949(10) . ?
Mo4 O33 2.186(11) . ?
Mo4 O17 2.403(11) . ?
Mo5 O18 1.705(11) . ?
Mo5 O5 1.749(10) . ?
Mo5 O19 1.889(10) . ?
Mo5 O25 1.991(10) . ?
Mo5 O37 2.276(13) . ?
Mo5 O26 2.324(9) . ?
Mo5 Mo8 3.2147(17) . ?
Mo5 Mo6 3.2194(19) . ?
Mo6 O20 1.681(11) . ?
Mo6 O6 1.734(10) . ?
Mo6 O19 1.917(10) . ?
Mo6 O21 1.928(11) . ?
Mo6 O38 2.189(13) . ?
Mo6 O26 2.384(11) . ?
Mo6 Mo7 3.2150(19) . ?
Mo7 O22 1.677(11) . ?
Mo7 O7 1.749(10) . ?
Mo7 O21 1.888(10) . ?
Mo7 O23 2.015(11) . ?
Mo7 O39 2.211(10) . ?
Mo7 O26 2.290(9) . ?
Mo8 O24 1.706(11) . ?
Mo8 O8 1.725(10) . ?
Mo8 O23 1.917(10) . ?
Mo8 O25 1.934(10) . ?
Mo8 O26 2.196(10) . ?
Mo8 O44 2.268(11) . ?
Mo9 O48 1.700(13) . ?
Mo9 O27 1.707(13) . ?
Mo9 O28 1.898(12) . ?
Mo9 O34 2.035(11) . ?
Mo9 O35 2.329(10) . ?
Mo9 O10 2.368(13) . ?
Mo10 O29 1.659(11) . ?
Mo10 O45 1.710(12) . ?
Mo10 O30 1.918(11) . ?
Mo10 O28 1.937(12) . ?
Mo10 O11 2.411(12) . ?
Mo11 O31 1.683(11) . ?
Mo11 O46 1.707(10) . ?
Mo11 O30 1.890(11) . ?
Mo11 O32 2.023(11) . ?
Mo11 O12 2.347(11) . ?
Mo11 O35 2.352(10) . ?
Mo12 O47 1.682(11) . ?
Mo12 O33 1.763(11) . ?
Mo12 O34 1.977(10) . ?
Mo12 O32 1.981(10) . ?
Mo12 O35 2.143(11) . ?
Mo12 O17 2.303(11) . ?
Mo13 O36 1.689(12) . ?
Mo13 O49 1.690(13) . ?
Mo13 O43 1.909(11) . ?
Mo13 O37 1.999(11) . ?
Mo13 O44 2.318(10) . ?
Mo13 O25 2.347(11) . ?
Mo14 O50 1.685(11) . ?
Mo14 O38 1.769(12) . ?
Mo14 O39 1.975(11) . ?
Mo14 O37 1.979(11) . ?
Mo14 O44 2.127(11) . ?
Mo14 O26 2.290(9) . ?
Mo15 O51 1.700(12) . ?
Mo15 O40 1.701(11) . ?
Mo15 O41 1.887(12) . ?
Mo15 O39 2.037(11) . ?
Mo15 O23 2.318(11) . ?
Mo15 O44 2.374(10) . ?
Mo16 O42 1.691(13) . ?
Mo16 O52 1.729(13) . ?
Mo16 O41 1.904(12) . ?
Mo16 O43 1.922(10) . ?
Mo16 O24 2.369(10) . ?
N1 C5 1.48(2) . ?
N1 C13 1.54(2) . ?
N1 C1 1.54(2) . ?
N1 C9 1.54(2) . ?
C1 C2 1.49(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.51(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.52(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.53(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.55(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.53(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.56(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.46(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.513(19) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.57(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.48(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.51(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N2 C21 1.45(3) . ?
N2 C17 1.52(3) . ?
N2 C29 1.584(16) . ?
N2 C25 1.59(3) . ?
C17 C18 1.61(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.54(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.46(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.580(18) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.59(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.64(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.38(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.556(18) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.57(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.53(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.524(18) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.536(19) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N3 C45 1.50(2) . ?
N3 C41 1.50(2) . ?
N3 C37 1.54(2) . ?
N3 C33 1.55(2) . ?
C33 C34 1.51(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.49(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.38(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.50(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.56(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.543(18) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.54(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.58(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.44(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.56(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.52(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.54(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
N4 C61 1.49(3) . ?
N4 C57 1.51(3) . ?
N4 C53 1.51(3) . ?
N4 C49 1.51(3) . ?
C49 C50 1.51(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.44(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.47(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.55(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.53(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.51(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.53(4) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.557(18) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.493(19) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.532(18) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.51(4) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.57(4) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
N5 C69 1.538(18) . ?
N5 C73 1.551(18) . ?
N5 C77 1.562(18) . ?
N5 C65 1.579(18) . ?
C65 C66 1.571(19) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.564(18) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.579(19) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.581(19) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.568(19) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.564(19) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.548(19) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.565(19) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.574(19) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.570(19) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.531(19) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.540(19) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 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
O7 Tm1 O3 74.2(3) . . ?
O7 Tm1 O5 114.9(3) . . ?
O3 Tm1 O5 142.8(3) . . ?
O7 Tm1 O1 142.4(3) . . ?
O3 Tm1 O1 115.8(3) . . ?
O5 Tm1 O1 80.0(4) . . ?
O7 Tm1 O6 73.6(3) . . ?
O3 Tm1 O6 140.1(3) . . ?
O5 Tm1 O6 73.4(3) . . ?
O1 Tm1 O6 78.8(4) . . ?
O7 Tm1 O2 76.1(4) . . ?
O3 Tm1 O2 74.1(3) . . ?
O5 Tm1 O2 142.2(3) . . ?
O1 Tm1 O2 72.8(3) . . ?
O6 Tm1 O2 75.9(3) . . ?
O7 Tm1 O4 140.2(3) . . ?
O3 Tm1 O4 73.7(3) . . ?
O5 Tm1 O4 79.5(3) . . ?
O1 Tm1 O4 74.2(3) . . ?
O6 Tm1 O4 144.5(3) . . ?
O2 Tm1 O4 116.2(3) . . ?
O7 Tm1 O8 73.2(3) . . ?
O3 Tm1 O8 75.9(3) . . ?
O5 Tm1 O8 73.2(3) . . ?
O1 Tm1 O8 143.3(3) . . ?
O6 Tm1 O8 115.6(3) . . ?
O2 Tm1 O8 141.7(3) . . ?
O4 Tm1 O8 76.7(3) . . ?
O9 Mo1 O1 104.9(6) . . ?
O9 Mo1 O16 103.6(5) . . ?
O1 Mo1 O16 98.2(5) . . ?
O9 Mo1 O10 99.0(5) . . ?
O1 Mo1 O10 93.6(5) . . ?
O16 Mo1 O10 150.8(5) . . ?
O9 Mo1 O34 94.0(5) . . ?
O1 Mo1 O34 159.1(4) . . ?
O16 Mo1 O34 85.8(5) . . ?
O10 Mo1 O34 74.3(4) . . ?
O9 Mo1 O17 166.5(5) . . ?
O1 Mo1 O17 87.6(4) . . ?
O16 Mo1 O17 79.2(4) . . ?
O10 Mo1 O17 74.7(4) . . ?
O34 Mo1 O17 73.0(4) . . ?
O9 Mo1 Mo4 136.5(4) . . ?
O1 Mo1 Mo4 84.9(3) . . ?
O16 Mo1 Mo4 33.1(3) . . ?
O10 Mo1 Mo4 123.0(3) . . ?
O34 Mo1 Mo4 87.6(3) . . ?
O17 Mo1 Mo4 48.2(3) . . ?
O2 Mo2 O11 107.7(5) . . ?
O2 Mo2 O12 99.0(4) . . ?
O11 Mo2 O12 99.1(5) . . ?
O2 Mo2 O10 96.0(5) . . ?
O11 Mo2 O10 98.3(5) . . ?
O12 Mo2 O10 152.3(4) . . ?
O2 Mo2 O17 90.5(4) . . ?
O11 Mo2 O17 161.8(5) . . ?
O12 Mo2 O17 78.4(4) . . ?
O10 Mo2 O17 78.2(4) . . ?
O2 Mo2 O35 165.8(4) . . ?
O11 Mo2 O35 86.5(5) . . ?
O12 Mo2 O35 79.8(4) . . ?
O10 Mo2 O35 79.9(5) . . ?
O17 Mo2 O35 75.3(4) . . ?
O13 Mo3 O3 105.3(5) . . ?
O13 Mo3 O14 102.8(5) . . ?
O3 Mo3 O14 98.4(4) . . ?
O13 Mo3 O12 100.5(5) . . ?
O3 Mo3 O12 95.1(4) . . ?
O14 Mo3 O12 148.9(4) . . ?
O13 Mo3 O32 94.7(4) . . ?
O3 Mo3 O32 158.4(4) . . ?
O14 Mo3 O32 84.7(4) . . ?
O12 Mo3 O32 73.0(4) . . ?
O13 Mo3 O17 167.4(5) . . ?
O3 Mo3 O17 86.8(4) . . ?
O14 Mo3 O17 78.8(4) . . ?
O12 Mo3 O17 74.1(4) . . ?
O32 Mo3 O17 72.8(4) . . ?
O13 Mo3 Mo4 135.7(4) . . ?
O3 Mo3 Mo4 83.7(3) . . ?
O14 Mo3 Mo4 33.3(3) . . ?
O12 Mo3 Mo4 122.2(3) . . ?
O32 Mo3 Mo4 87.6(3) . . ?
O17 Mo3 Mo4 48.1(3) . . ?
O15 Mo4 O4 105.1(5) . . ?
O15 Mo4 O16 103.1(5) . . ?
O4 Mo4 O16 95.3(5) . . ?
O15 Mo4 O14 103.0(5) . . ?
O4 Mo4 O14 96.7(4) . . ?
O16 Mo4 O14 147.2(5) . . ?
O15 Mo4 O33 97.4(5) . . ?
O4 Mo4 O33 157.6(4) . . ?
O16 Mo4 O33 78.8(5) . . ?
O14 Mo4 O33 78.6(4) . . ?
O15 Mo4 O17 167.9(5) . . ?
O4 Mo4 O17 87.1(4) . . ?
O16 Mo4 O17 75.2(4) . . ?
O14 Mo4 O17 75.1(4) . . ?
O33 Mo4 O17 70.5(4) . . ?
O15 Mo4 Mo1 134.8(4) . . ?
O4 Mo4 Mo1 82.9(3) . . ?
O16 Mo4 Mo1 31.9(3) . . ?
O14 Mo4 Mo1 120.5(3) . . ?
O33 Mo4 Mo1 80.8(3) . . ?
O17 Mo4 Mo1 45.4(2) . . ?
O15 Mo4 Mo3 134.4(4) . . ?
O4 Mo4 Mo3 83.2(3) . . ?
O16 Mo4 Mo3 120.9(3) . . ?
O14 Mo4 Mo3 31.8(3) . . ?
O33 Mo4 Mo3 81.6(3) . . ?
O17 Mo4 Mo3 45.8(2) . . ?
Mo1 Mo4 Mo3 90.31(4) . . ?
O18 Mo5 O5 105.6(5) . . ?
O18 Mo5 O19 102.7(5) . . ?
O5 Mo5 O19 98.7(5) . . ?
O18 Mo5 O25 100.7(5) . . ?
O5 Mo5 O25 95.5(4) . . ?
O19 Mo5 O25 148.1(4) . . ?
O18 Mo5 O37 94.4(5) . . ?
O5 Mo5 O37 158.5(4) . . ?
O19 Mo5 O37 84.1(4) . . ?
O25 Mo5 O37 72.7(4) . . ?
O18 Mo5 O26 166.5(5) . . ?
O5 Mo5 O26 87.6(4) . . ?
O19 Mo5 O26 77.6(4) . . ?
O25 Mo5 O26 74.7(4) . . ?
O37 Mo5 O26 72.1(4) . . ?
O18 Mo5 Mo8 134.8(4) . . ?
O5 Mo5 Mo8 81.4(3) . . ?
O19 Mo5 Mo8 120.6(3) . . ?
O25 Mo5 Mo8 34.4(3) . . ?
O37 Mo5 Mo8 79.0(3) . . ?
O26 Mo5 Mo8 43.1(3) . . ?
O18 Mo5 Mo6 134.9(4) . . ?
O5 Mo5 Mo6 84.6(3) . . ?
O19 Mo5 Mo6 32.5(3) . . ?
O25 Mo5 Mo6 122.3(3) . . ?
O37 Mo5 Mo6 86.8(3) . . ?
O26 Mo5 Mo6 47.6(3) . . ?
Mo8 Mo5 Mo6 89.69(5) . . ?
O20 Mo6 O6 106.1(6) . . ?
O20 Mo6 O19 102.6(5) . . ?
O6 Mo6 O19 95.6(5) . . ?
O20 Mo6 O21 102.8(5) . . ?
O6 Mo6 O21 95.8(5) . . ?
O19 Mo6 O21 148.0(5) . . ?
O20 Mo6 O38 96.4(5) . . ?
O6 Mo6 O38 157.6(5) . . ?
O19 Mo6 O38 79.1(5) . . ?
O21 Mo6 O38 79.0(4) . . ?
O20 Mo6 O26 167.3(5) . . ?
O6 Mo6 O26 86.7(4) . . ?
O19 Mo6 O26 75.6(4) . . ?
O21 Mo6 O26 75.3(4) . . ?
O38 Mo6 O26 70.9(4) . . ?
O20 Mo6 Mo7 134.8(4) . . ?
O6 Mo6 Mo7 82.7(3) . . ?
O19 Mo6 Mo7 120.9(3) . . ?
O21 Mo6 Mo7 32.2(3) . . ?
O38 Mo6 Mo7 81.5(3) . . ?
O26 Mo6 Mo7 45.3(2) . . ?
O20 Mo6 Mo5 134.3(4) . . ?
O6 Mo6 Mo5 82.1(4) . . ?
O19 Mo6 Mo5 32.0(3) . . ?
O21 Mo6 Mo5 121.4(3) . . ?
O38 Mo6 Mo5 82.2(3) . . ?
O26 Mo6 Mo5 46.1(2) . . ?
Mo7 Mo6 Mo5 90.46(5) . . ?
O22 Mo7 O7 104.5(5) . . ?
O22 Mo7 O21 104.3(5) . . ?
O7 Mo7 O21 97.9(4) . . ?
O22 Mo7 O23 100.0(5) . . ?
O7 Mo7 O23 94.6(4) . . ?
O21 Mo7 O23 148.8(4) . . ?
O22 Mo7 O39 95.6(5) . . ?
O7 Mo7 O39 158.0(4) . . ?
O21 Mo7 O39 85.4(4) . . ?
O23 Mo7 O39 72.9(4) . . ?
O22 Mo7 O26 167.9(5) . . ?
O7 Mo7 O26 86.6(4) . . ?
O21 Mo7 O26 78.4(4) . . ?
O23 Mo7 O26 73.9(4) . . ?
O39 Mo7 O26 72.7(4) . . ?
O22 Mo7 Mo6 136.9(4) . . ?
O7 Mo7 Mo6 83.9(3) . . ?
O21 Mo7 Mo6 33.0(3) . . ?
O23 Mo7 Mo6 121.7(3) . . ?
O39 Mo7 Mo6 87.5(3) . . ?
O26 Mo7 Mo6 47.8(3) . . ?
O24 Mo8 O8 108.0(5) . . ?
O24 Mo8 O23 97.2(5) . . ?
O8 Mo8 O23 98.8(4) . . ?
O24 Mo8 O25 98.7(5) . . ?
O8 Mo8 O25 98.9(4) . . ?
O23 Mo8 O25 151.2(4) . . ?
O24 Mo8 O26 160.3(4) . . ?
O8 Mo8 O26 91.6(4) . . ?
O23 Mo8 O26 78.0(4) . . ?
O25 Mo8 O26 78.8(4) . . ?
O24 Mo8 O44 85.5(4) . . ?
O8 Mo8 O44 166.4(4) . . ?
O23 Mo8 O44 78.7(4) . . ?
O25 Mo8 O44 78.8(4) . . ?
O26 Mo8 O44 74.8(4) . . ?
O24 Mo8 Mo5 134.3(3) . . ?
O8 Mo8 Mo5 85.4(3) . . ?
O23 Mo8 Mo5 124.3(3) . . ?
O25 Mo8 Mo5 35.6(3) . . ?
O26 Mo8 Mo5 46.3(2) . . ?
O44 Mo8 Mo5 85.2(3) . . ?
O48 Mo9 O27 106.4(6) . . ?
O48 Mo9 O28 102.8(6) . . ?
O27 Mo9 O28 100.9(6) . . ?
O48 Mo9 O34 96.0(5) . . ?
O27 Mo9 O34 99.1(6) . . ?
O28 Mo9 O34 147.4(4) . . ?
O48 Mo9 O35 97.2(5) . . ?
O27 Mo9 O35 155.9(5) . . ?
O28 Mo9 O35 78.4(4) . . ?
O34 Mo9 O35 73.0(4) . . ?
O48 Mo9 O10 163.4(5) . . ?
O27 Mo9 O10 86.0(5) . . ?
O28 Mo9 O10 85.3(5) . . ?
O34 Mo9 O10 70.6(4) . . ?
O35 Mo9 O10 69.9(4) . . ?
O29 Mo10 O45 105.3(7) . . ?
O29 Mo10 O30 103.6(5) . . ?
O45 Mo10 O30 100.4(5) . . ?
O29 Mo10 O28 103.5(5) . . ?
O45 Mo10 O28 98.7(6) . . ?
O30 Mo10 O28 141.2(5) . . ?
O29 Mo10 O11 89.1(5) . . ?
O45 Mo10 O11 165.6(5) . . ?
O30 Mo10 O11 76.4(4) . . ?
O28 Mo10 O11 76.8(5) . . ?
O31 Mo11 O46 106.5(6) . . ?
O31 Mo11 O30 102.0(5) . . ?
O46 Mo11 O30 101.7(5) . . ?
O31 Mo11 O32 99.8(5) . . ?
O46 Mo11 O32 96.1(5) . . ?
O30 Mo11 O32 146.6(4) . . ?
O31 Mo11 O12 89.8(5) . . ?
O46 Mo11 O12 160.5(5) . . ?
O30 Mo11 O12 84.9(4) . . ?
O32 Mo11 O12 70.0(4) . . ?
O31 Mo11 O35 159.2(5) . . ?
O46 Mo11 O35 93.7(5) . . ?
O30 Mo11 O35 77.8(4) . . ?
O32 Mo11 O35 72.9(4) . . ?
O12 Mo11 O35 69.5(3) . . ?
O47 Mo12 O33 104.7(5) . . ?
O47 Mo12 O34 100.4(5) . . ?
O33 Mo12 O34 95.6(5) . . ?
O47 Mo12 O32 102.8(5) . . ?
O33 Mo12 O32 97.1(5) . . ?
O34 Mo12 O32 149.7(4) . . ?
O47 Mo12 O35 100.2(5) . . ?
O33 Mo12 O35 155.1(5) . . ?
O34 Mo12 O35 78.4(4) . . ?
O32 Mo12 O35 78.6(4) . . ?
O47 Mo12 O17 174.8(5) . . ?
O33 Mo12 O17 80.3(4) . . ?
O34 Mo12 O17 77.4(4) . . ?
O32 Mo12 O17 77.8(4) . . ?
O35 Mo12 O17 74.8(4) . . ?
O36 Mo13 O49 105.0(6) . . ?
O36 Mo13 O43 102.3(5) . . ?
O49 Mo13 O43 101.8(6) . . ?
O36 Mo13 O37 98.9(6) . . ?
O49 Mo13 O37 96.6(6) . . ?
O43 Mo13 O37 147.1(4) . . ?
O36 Mo13 O44 159.0(5) . . ?
O49 Mo13 O44 95.3(5) . . ?
O43 Mo13 O44 78.1(4) . . ?
O37 Mo13 O44 73.3(4) . . ?
O36 Mo13 O25 89.0(5) . . ?
O49 Mo13 O25 162.8(5) . . ?
O43 Mo13 O25 84.5(4) . . ?
O37 Mo13 O25 71.0(4) . . ?
O44 Mo13 O25 70.1(3) . . ?
O50 Mo14 O38 104.1(6) . . ?
O50 Mo14 O39 101.9(5) . . ?
O38 Mo14 O39 96.6(5) . . ?
O50 Mo14 O37 101.0(5) . . ?
O38 Mo14 O37 96.4(5) . . ?
O39 Mo14 O37 149.9(4) . . ?
O50 Mo14 O44 99.6(5) . . ?
O38 Mo14 O44 156.3(5) . . ?
O39 Mo14 O44 79.2(4) . . ?
O37 Mo14 O44 78.1(4) . . ?
O50 Mo14 O26 175.2(5) . . ?
O38 Mo14 O26 80.6(5) . . ?
O39 Mo14 O26 77.1(4) . . ?
O37 Mo14 O26 78.4(4) . . ?
O44 Mo14 O26 75.6(4) . . ?
O51 Mo15 O40 105.4(6) . . ?
O51 Mo15 O41 103.0(6) . . ?
O40 Mo15 O41 104.0(6) . . ?
O51 Mo15 O39 95.0(5) . . ?
O40 Mo15 O39 99.7(5) . . ?
O41 Mo15 O39 145.0(4) . . ?
O51 Mo15 O23 160.5(5) . . ?
O40 Mo15 O23 90.1(5) . . ?
O41 Mo15 O23 84.2(4) . . ?
O39 Mo15 O23 70.2(4) . . ?
O51 Mo15 O44 94.4(5) . . ?
O40 Mo15 O44 159.3(5) . . ?
O41 Mo15 O44 76.5(4) . . ?
O39 Mo15 O44 72.3(4) . . ?
O23 Mo15 O44 69.3(4) . . ?
O42 Mo16 O52 104.5(7) . . ?
O42 Mo16 O41 105.4(6) . . ?
O52 Mo16 O41 100.6(6) . . ?
O42 Mo16 O43 103.5(5) . . ?
O52 Mo16 O43 97.1(6) . . ?
O41 Mo16 O43 140.9(5) . . ?
O42 Mo16 O24 90.0(6) . . ?
O52 Mo16 O24 165.4(6) . . ?
O41 Mo16 O24 76.2(4) . . ?
O43 Mo16 O24 77.9(4) . . ?
Mo1 O1 Tm1 131.5(5) . . ?
Mo2 O2 Tm1 129.1(5) . . ?
Mo3 O3 Tm1 132.6(5) . . ?
Mo4 O4 Tm1 131.9(5) . . ?
Mo5 O5 Tm1 132.3(5) . . ?
Mo6 O6 Tm1 133.2(6) . . ?
Mo7 O7 Tm1 133.8(5) . . ?
Mo8 O8 Tm1 128.4(5) . . ?
Mo2 O10 Mo1 110.2(6) . . ?
Mo2 O10 Mo9 107.3(5) . . ?
Mo1 O10 Mo9 101.7(4) . . ?
Mo2 O11 Mo10 114.2(5) . . ?
Mo2 O12 Mo3 110.9(5) . . ?
Mo2 O12 Mo11 108.5(4) . . ?
Mo3 O12 Mo11 102.7(4) . . ?
Mo3 O14 Mo4 114.9(5) . . ?
Mo1 O16 Mo4 115.0(5) . . ?
Mo2 O17 Mo1 92.3(3) . . ?
Mo2 O17 Mo12 103.0(4) . . ?
Mo1 O17 Mo12 97.1(4) . . ?
Mo2 O17 Mo3 91.4(4) . . ?
Mo1 O17 Mo3 164.4(6) . . ?
Mo12 O17 Mo3 96.8(4) . . ?
Mo2 O17 Mo4 165.1(5) . . ?
Mo1 O17 Mo4 86.4(4) . . ?
Mo12 O17 Mo4 91.8(4) . . ?
Mo3 O17 Mo4 86.1(3) . . ?
Mo5 O19 Mo6 115.5(5) . . ?
Mo7 O21 Mo6 114.8(5) . . ?
Mo8 O23 Mo7 110.3(5) . . ?
Mo8 O23 Mo15 110.8(5) . . ?
Mo7 O23 Mo15 102.3(4) . . ?
Mo8 O24 Mo16 116.0(5) . . ?
Mo8 O25 Mo5 109.9(5) . . ?
Mo8 O25 Mo13 108.8(4) . . ?
Mo5 O25 Mo13 102.9(4) . . ?
Mo8 O26 Mo14 103.3(4) . . ?
Mo8 O26 Mo7 92.0(4) . . ?
Mo14 O26 Mo7 97.3(3) . . ?
Mo8 O26 Mo5 90.6(3) . . ?
Mo14 O26 Mo5 97.7(4) . . ?
Mo7 O26 Mo5 163.7(5) . . ?
Mo8 O26 Mo6 164.5(5) . . ?
Mo14 O26 Mo6 92.2(3) . . ?
Mo7 O26 Mo6 86.9(3) . . ?
Mo5 O26 Mo6 86.3(3) . . ?
Mo9 O28 Mo10 119.0(6) . . ?
Mo11 O30 Mo10 119.8(6) . . ?
Mo12 O32 Mo11 108.1(5) . . ?
Mo12 O32 Mo3 109.8(5) . . ?
Mo11 O32 Mo3 105.7(4) . . ?
Mo12 O33 Mo4 117.4(5) . . ?
Mo12 O34 Mo9 107.7(5) . . ?
Mo12 O34 Mo1 109.8(5) . . ?
Mo9 O34 Mo1 105.4(4) . . ?
Mo12 O35 Mo2 106.9(5) . . ?
Mo12 O35 Mo9 92.7(4) . . ?
Mo2 O35 Mo9 99.4(4) . . ?
Mo12 O35 Mo11 92.1(4) . . ?
Mo2 O35 Mo11 98.4(4) . . ?
Mo9 O35 Mo11 159.2(5) . . ?
Mo14 O37 Mo13 108.1(6) . . ?
Mo14 O37 Mo5 109.3(5) . . ?
Mo13 O37 Mo5 105.2(5) . . ?
Mo14 O38 Mo6 116.3(5) . . ?
Mo14 O39 Mo15 108.3(5) . . ?
Mo14 O39 Mo7 110.3(4) . . ?
Mo15 O39 Mo7 105.3(4) . . ?
Mo15 O41 Mo16 122.2(6) . . ?
Mo13 O43 Mo16 119.6(5) . . ?
Mo14 O44 Mo8 106.3(4) . . ?
Mo14 O44 Mo13 92.8(4) . . ?
Mo8 O44 Mo13 99.1(4) . . ?
Mo14 O44 Mo15 92.4(4) . . ?
Mo8 O44 Mo15 97.6(4) . . ?
Mo13 O44 Mo15 160.4(5) . . ?
C5 N1 C13 104.1(12) . . ?
C5 N1 C1 114.2(14) . . ?
C13 N1 C1 108.9(15) . . ?
C5 N1 C9 112.6(18) . . ?
C13 N1 C9 112.4(14) . . ?
C1 N1 C9 104.7(14) . . ?
C2 C1 N1 113.4(14) . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
N1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 C3 111.6(15) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 113.2(15) . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 118.9(14) . . ?
N1 C5 H5A 107.6 . . ?
C6 C5 H5A 107.6 . . ?
N1 C5 H5B 107.6 . . ?
C6 C5 H5B 107.6 . . ?
H5A C5 H5B 107.0 . . ?
C5 C6 C7 111.5(14) . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 111.9(18) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 112.2(16) . . ?
N1 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 113(2) . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 112(3) . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 113.5(14) . . ?
N1 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 111.9(16) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 112(2) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 N2 C17 108(2) . . ?
C21 N2 C29 108.9(16) . . ?
C17 N2 C29 108.4(16) . . ?
C21 N2 C25 119(2) . . ?
C17 N2 C25 106.8(15) . . ?
C29 N2 C25 105.4(19) . . ?
N2 C17 C18 115.0(16) . . ?
N2 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
N2 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 C17 112.1(18) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 114(2) . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 109(2) . . ?
N2 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
N2 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 C23 104(2) . . ?
C21 C22 H22A 111.0 . . ?
C23 C22 H22A 111.0 . . ?
C21 C22 H22B 111.0 . . ?
C23 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C22 C23 C24 107(3) . . ?
C22 C23 H23A 110.4 . . ?
C24 C23 H23A 110.4 . . ?
C22 C23 H23B 110.4 . . ?
C24 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 109(2) . . ?
C26 C25 H25A 109.8 . . ?
N2 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
N2 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 C27 113(2) . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C28 104(3) . . ?
C26 C27 H27A 110.9 . . ?
C28 C27 H27A 110.9 . . ?
C26 C27 H27B 110.9 . . ?
C28 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 120.0(18) . . ?
C30 C29 H29A 107.3 . . ?
N2 C29 H29A 107.3 . . ?
C30 C29 H29B 107.3 . . ?
N2 C29 H29B 107.3 . . ?
H29A C29 H29B 106.9 . . ?
C31 C30 C29 125(2) . . ?
C31 C30 H30A 106.0 . . ?
C29 C30 H30A 106.0 . . ?
C31 C30 H30B 106.0 . . ?
C29 C30 H30B 106.0 . . ?
H30A C30 H30B 106.3 . . ?
C30 C31 C32 97.3(15) . . ?
C30 C31 H31A 112.3 . . ?
C32 C31 H31A 112.3 . . ?
C30 C31 H31B 112.3 . . ?
C32 C31 H31B 112.3 . . ?
H31A C31 H31B 109.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C45 N3 C41 111.7(16) . . ?
C45 N3 C37 107.1(13) . . ?
C41 N3 C37 113.4(17) . . ?
C45 N3 C33 111.6(16) . . ?
C41 N3 C33 103.9(13) . . ?
C37 N3 C33 109.1(15) . . ?
C34 C33 N3 115.7(14) . . ?
C34 C33 H33A 108.3 . . ?
N3 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
N3 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C35 C34 C33 114(2) . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 C34 121(3) . . ?
C36 C35 H35A 107.1 . . ?
C34 C35 H35A 107.1 . . ?
C36 C35 H35B 107.1 . . ?
C34 C35 H35B 107.1 . . ?
H35A C35 H35B 106.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 114.6(14) . . ?
C38 C37 H37A 108.6 . . ?
N3 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
N3 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 C39 109.3(16) . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C40 C39 C38 111.2(18) . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 114.3(15) . . ?
N3 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
N3 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 C43 114(2) . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C43 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 C42 114(2) . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 C46 116.8(16) . . ?
N3 C45 H45A 108.1 . . ?
C46 C45 H45A 108.1 . . ?
N3 C45 H45B 108.1 . . ?
C46 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C47 C46 C45 111.9(18) . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C46 C47 C48 109(3) . . ?
C46 C47 H47A 109.9 . . ?
C48 C47 H47A 109.9 . . ?
C46 C47 H47B 109.9 . . ?
C48 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C61 N4 C57 112.7(19) . . ?
C61 N4 C53 105.4(16) . . ?
C57 N4 C53 112(2) . . ?
C61 N4 C49 113(2) . . ?
C57 N4 C49 105.3(16) . . ?
C53 N4 C49 109.3(16) . . ?
N4 C49 C50 116.5(16) . . ?
N4 C49 H49A 108.2 . . ?
C50 C49 H49A 108.2 . . ?
N4 C49 H49B 108.2 . . ?
C50 C49 H49B 108.2 . . ?
H49A C49 H49B 107.3 . . ?
C51 C50 C49 111.1(19) . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C52 117(2) . . ?
C50 C51 H51A 107.9 . . ?
C52 C51 H51A 107.9 . . ?
C50 C51 H51B 107.9 . . ?
C52 C51 H51B 107.9 . . ?
H51A C51 H51B 107.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 C54 117.6(18) . . ?
N4 C53 H53A 107.9 . . ?
C54 C53 H53A 107.9 . . ?
N4 C53 H53B 107.9 . . ?
C54 C53 H53B 107.9 . . ?
H53A C53 H53B 107.2 . . ?
C55 C54 C53 117(2) . . ?
C55 C54 H54A 108.1 . . ?
C53 C54 H54A 108.1 . . ?
C55 C54 H54B 108.1 . . ?
C53 C54 H54B 108.1 . . ?
H54A C54 H54B 107.3 . . ?
C56 C55 C54 110(3) . . ?
C56 C55 H55A 109.7 . . ?
C54 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
C54 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N4 C57 C58 114.9(19) . . ?
N4 C57 H57A 108.5 . . ?
C58 C57 H57A 108.5 . . ?
N4 C57 H57B 108.5 . . ?
C58 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C57 C58 C59 100.8(19) . . ?
C57 C58 H58A 111.6 . . ?
C59 C58 H58A 111.6 . . ?
C57 C58 H58B 111.6 . . ?
C59 C58 H58B 111.6 . . ?
H58A C58 H58B 109.4 . . ?
C60 C59 C58 105(3) . . ?
C60 C59 H59A 110.7 . . ?
C58 C59 H59A 110.7 . . ?
C60 C59 H59B 110.7 . . ?
C58 C59 H59B 110.7 . . ?
H59A C59 H59B 108.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N4 C61 C62 116.7(19) . . ?
N4 C61 H61A 108.1 . . ?
C62 C61 H61A 108.1 . . ?
N4 C61 H61B 108.1 . . ?
C62 C61 H61B 108.1 . . ?
H61A C61 H61B 107.3 . . ?
C63 C62 C61 110(2) . . ?
C63 C62 H62A 109.7 . . ?
C61 C62 H62A 109.7 . . ?
C63 C62 H62B 109.7 . . ?
C61 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C62 C63 C64 109(3) . . ?
C62 C63 H63A 109.8 . . ?
C64 C63 H63A 109.8 . . ?
C62 C63 H63B 109.8 . . ?
C64 C63 H63B 109.8 . . ?
H63A C63 H63B 108.2 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C69 N5 C73 108(3) . . ?
C69 N5 C77 108(3) . . ?
C73 N5 C77 108(3) . . ?
C69 N5 C65 116(3) . . ?
C73 N5 C65 111(3) . . ?
C77 N5 C65 106(2) . . ?
C66 C65 N5 113(2) . . ?
C66 C65 H65A 109.0 . . ?
N5 C65 H65A 109.0 . . ?
C66 C65 H65B 109.0 . . ?
N5 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
C67 C66 C65 111(3) . . ?
C67 C66 H66A 109.4 . . ?
C65 C66 H66A 109.4 . . ?
C67 C66 H66B 109.4 . . ?
C65 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C66 C67 C68 95.6(14) . . ?
C66 C67 H67A 112.6 . . ?
C68 C67 H67A 112.6 . . ?
C66 C67 H67B 112.6 . . ?
C68 C67 H67B 112.6 . . ?
H67A C67 H67B 110.1 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N5 C69 C70 113(3) . . ?
N5 C69 H69A 109.1 . . ?
C70 C69 H69A 109.1 . . ?
N5 C69 H69B 109.1 . . ?
C70 C69 H69B 109.1 . . ?
H69A C69 H69B 107.8 . . ?
C71 C70 C69 101(3) . . ?
C71 C70 H70A 111.6 . . ?
C69 C70 H70A 111.6 . . ?
C71 C70 H70B 111.6 . . ?
C69 C70 H70B 111.6 . . ?
H70A C70 H70B 109.4 . . ?
C72 C71 C70 115(3) . . ?
C72 C71 H71A 108.5 . . ?
C70 C71 H71A 108.5 . . ?
C72 C71 H71B 108.5 . . ?
C70 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 N5 109(2) . . ?
C74 C73 H73A 110.0 . . ?
N5 C73 H73A 110.0 . . ?
C74 C73 H73B 110.0 . . ?
N5 C73 H73B 110.0 . . ?
H73A C73 H73B 108.4 . . ?
C73 C74 C75 101(3) . . ?
C73 C74 H74A 111.7 . . ?
C75 C74 H74A 111.7 . . ?
C73 C74 H74B 111.7 . . ?
C75 C74 H74B 111.7 . . ?
H74A C74 H74B 109.4 . . ?
C74 C75 C76 141(4) . . ?
C74 C75 H75A 101.9 . . ?
C76 C75 H75A 101.9 . . ?
C74 C75 H75B 101.9 . . ?
C76 C75 H75B 101.9 . . ?
H75A C75 H75B 104.7 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N5 C77 C78 117(3) . . ?
N5 C77 H77A 108.0 . . ?
C78 C77 H77A 108.0 . . ?
N5 C77 H77B 108.0 . . ?
C78 C77 H77B 108.0 . . ?
H77A C77 H77B 107.2 . . ?
C79 C78 C77 117(3) . . ?
C79 C78 H78A 108.0 . . ?
C77 C78 H78A 108.0 . . ?
C79 C78 H78B 108.0 . . ?
C77 C78 H78B 108.0 . . ?
H78A C78 H78B 107.3 . . ?
C78 C79 C80 125(4) . . ?
C78 C79 H79A 106.2 . . ?
C80 C79 H79A 106.2 . . ?
C78 C79 H79B 106.2 . . ?
C80 C79 H79B 106.2 . . ?
H79A C79 H79B 106.4 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.923
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.965
_refine_diff_density_min         -1.796
_refine_diff_density_rms         0.245
_chemical_properties_physical    'Moisture-sensitive, Efflorescent'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_YbMo8
_database_code_depnum_ccdc_archive 'CCDC 1446097'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_YbMo8               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         17 Report
RESPONSE: Most of the tetrabutylammonium cations could not be refined anisotropically due to the extreme disorder found in the butyl chains. The disorder was attributed to thermal libration caused by the quick loss of solvent molecules from the efflorescent crystal.
;
_vrf_CHEMW03_YbMo8               
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: This alert arises because the SQUEEZE procedure was used to model the diffuse contribution of the disordered solvent. The void volumes and electron numbers found with this procedure correspond to 8 acetonitrile molecules, which were added to the formula unit.
;
_vrf_PLAT213_YbMo8               
;
PROBLEM: Atom C59             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT241_YbMo8               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C59 Check
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;
_vrf_PLAT342_YbMo8               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03933 Ang.
RESPONSE: All these alerts arise due to the extreme disorder of the tetrabutylammonium cations. The disorder could not be treated properly using PART, DELU or SIMU instructions, due to the very high isotropic thermal factors. Nevertheless, the geometry of the tetrabutylammonium cations is not relevant from the chemical and magnetic point of view. The important part of the structure is the inorganic moiety (polyoxometalate) which is free from disorder.
;

# Added during the CSD deposition process: Tuesday 16th of February 2016 05:30:01 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Mo16 O52 Yb, 5(C16 H36 N), 8(C2 H3 N)'
_chemical_formula_sum            'C96 H204 Mo16 N13 O52 Yb'
_chemical_formula_weight         4080.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a b'

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

_cell_length_a                   17.8722(3)
_cell_length_b                   32.7932(5)
_cell_length_c                   47.8651(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     28053.1(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    35645
_cell_measurement_theta_min      3.1284
_cell_measurement_theta_max      28.1364

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2296
_exptl_crystal_size_mid          0.1783
_exptl_crystal_size_min          0.1755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             16232
_exptl_absorpt_coefficient_mu    2.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            298597
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         28.23
_diffrn_orient_matrix_UB_11      -0.0211738000
_diffrn_orient_matrix_UB_12      -0.0086605000
_diffrn_orient_matrix_UB_13      -0.0132307000
_diffrn_orient_matrix_UB_21      -0.0254794000
_diffrn_orient_matrix_UB_22      0.0111278000
_diffrn_orient_matrix_UB_23      -0.0033991000
_diffrn_orient_matrix_UB_31      0.0218437000
_diffrn_orient_matrix_UB_32      0.0045788000
_diffrn_orient_matrix_UB_33      -0.0167589000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -57.00  -16.80   0.6000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6917  100.0000  -75.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   10.40   0.6000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292 -100.0000  179.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega  -62.00   49.00   0.6000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6917   57.0000  120.0000 185

#__ type_ start__ end____ width___ exp.time_
  4 omega   41.00  118.40   0.6000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292  178.0000  -60.0000 129

#__ type_ start__ end____ width___ exp.time_
  5 omega   89.00  122.00   0.6000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292  178.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
  6 omega  -10.00  104.00   0.6000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292   57.0000    0.0000 190

#__ type_ start__ end____ width___ exp.time_
  7 omega  -10.00  104.00   0.6000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292   57.0000 -120.0000 190

#__ type_ start__ end____ width___ exp.time_
  8 omega  -57.00    6.00   0.6000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292  -77.0000  -90.0000 105

#__ type_ start__ end____ width___ exp.time_
  9 omega  -16.00  110.60   0.6000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       27.6292   77.0000  120.0000 211

;
_reflns_number_total             32999
_reflns_number_gt                23700
_reflns_threshold_expression     >2sigma(I)

_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.354 0.125 0.187 195 58 ' '
2 1.146 0.125 0.687 195 57 ' '
3 0.346 0.088 0.343 76 26 ' '
4 0.154 0.088 0.843 76 27 ' '
5 0.468 0.183 0.015 274 75 ' '
6 0.032 0.183 0.515 274 76 ' '
7 0.968 0.316 0.015 274 76 ' '
8 0.532 0.316 0.515 274 75 ' '
9 0.854 0.375 0.187 195 57 ' '
10 0.646 0.375 0.687 195 57 ' '
11 0.846 0.412 0.343 76 26 ' '
12 0.654 0.412 0.843 76 26 ' '
13 0.353 0.625 0.313 195 58 ' '
14 1.146 0.625 0.813 195 58 ' '
15 0.346 0.588 0.157 76 26 ' '
16 0.154 0.588 0.657 76 26 ' '
17 0.468 0.683 0.485 274 74 ' '
18 0.032 0.683 0.985 274 74 ' '
19 0.968 0.816 0.485 274 74 ' '
20 0.532 0.816 0.985 274 74 ' '
21 0.854 0.875 0.313 195 58 ' '
22 0.646 0.875 0.813 195 57 ' '
23 0.846 0.912 0.157 76 26 ' '
24 0.654 0.912 0.657 76 26 ' '
_platon_squeeze_details          
;
Crystals of YbMo8 are extremely efflorescent and solvent loss occurs 
immediately after they are separated from their mother solutions. Therefore, 
although the crystals were quickly covered with Paratone-N oil and placed in a 
stream of cooled nitrogen (120 K), some partial loss of solvent from the 
crystal could not be avoided. Some acetonitrile molecules were found in 
difference maps exhibiting large disorder and very high isotropic thermal 
factors. As they could not be modeled satisfactorily using atomic sites, 
they were removed from the atomic list and their diffuse contribution was 
treated with the SQUEEZE program. This procedure gave void volumes and 
electron numbers per unit cell which correspond to 8 acetonitrile molecules, 
which were added to the formula unit of compound YbMo8.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0218P)²+1325.6974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         32999
_refine_ls_number_parameters     1288
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.1134
_refine_ls_wR_factor_ref         0.2469
_refine_ls_wR_factor_gt          0.2363
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.52357(8) 0.37957(4) 0.15242(3) 0.040 Uani 1 1 d . . .
Mo2 Mo 0.39877(7) 0.44263(4) 0.12964(2) 0.034 Uani 1 1 d . . .
Mo3 Mo 0.48566(7) 0.44822(4) 0.07078(2) 0.033 Uani 1 1 d . . .
Mo4 Mo 0.60996(8) 0.38567(4) 0.09366(3) 0.039 Uani 1 1 d . . .
Mo5 Mo 0.76505(7) 0.51427(4) 0.17213(3) 0.038 Uani 1 1 d . . .
Mo6 Mo 0.61281(8) 0.55315(4) 0.19599(3) 0.040 Uani 1 1 d . . .
Mo7 Mo 0.58306(7) 0.59752(4) 0.13709(3) 0.037 Uani 1 1 d . . .
Mo8 Mo 0.73619(7) 0.55872(4) 0.11324(3) 0.035 Uani 1 1 d . . .
Mo9 Mo 0.34432(9) 0.34590(4) 0.15135(3) 0.046 Uani 1 1 d . . .
Mo10 Mo 0.21409(8) 0.40875(5) 0.12814(3) 0.047 Uani 1 1 d . . .
Mo11 Mo 0.30598(8) 0.41488(4) 0.06870(3) 0.040 Uani 1 1 d . . .
Mo12 Mo 0.43127(8) 0.35227(4) 0.09209(3) 0.039 Uani 1 1 d . . .
Mo13 Mo 0.89805(8) 0.58151(5) 0.15085(3) 0.048 Uani 1 1 d . . .
Mo14 Mo 0.74359(8) 0.61941(4) 0.17378(3) 0.042 Uani 1 1 d . . .
Mo15 Mo 0.71323(8) 0.66438(4) 0.11424(3) 0.045 Uani 1 1 d . . .
Mo16 Mo 0.87188(8) 0.62605(5) 0.08963(3) 0.051 Uani 1 1 d . . .
Yb1 Yb 0.59156(4) 0.483632(19) 0.133706(13) 0.036 Uani 1 1 d . . .
O1 O 0.5698(6) 0.4252(3) 0.15981(19) 0.046 Uani 1 1 d . . .
O2 O 0.4610(6) 0.4788(3) 0.1404(2) 0.040 Uani 1 1 d . . .
O3 O 0.5384(5) 0.4845(3) 0.0895(2) 0.036 Uani 1 1 d . . .
O4 O 0.6463(6) 0.4294(3) 0.10871(18) 0.034 Uani 1 1 d . . .
O5 O 0.7059(6) 0.4778(3) 0.15704(19) 0.038 Uani 1 1 d . . .
O6 O 0.5744(6) 0.5122(3) 0.1786(2) 0.042 Uani 1 1 d . . .
O7 O 0.5503(6) 0.5494(3) 0.1271(2) 0.040 Uani 1 1 d . . .
O8 O 0.6818(5) 0.5170(3) 0.1056(2) 0.036 Uani 1 1 d . . .
O9 O 0.5313(7) 0.3513(4) 0.1819(2) 0.057 Uani 1 1 d . . .
O10 O 0.4223(7) 0.4034(3) 0.1583(2) 0.054 Uani 1 1 d . . .
O11 O 0.3108(6) 0.4564(3) 0.1406(2) 0.048 Uani 1 1 d . . .
O12 O 0.3910(6) 0.4589(3) 0.0910(2) 0.040 Uani 1 1 d . . .
O13 O 0.4669(6) 0.4704(3) 0.0399(2) 0.044 Uani 1 1 d . . .
O14 O 0.5642(5) 0.4124(3) 0.06195(19) 0.035 Uani 1 1 d . . .
O15 O 0.6833(6) 0.3617(3) 0.0796(2) 0.048 Uani 1 1 d . . .
O16 O 0.5960(6) 0.3566(3) 0.1288(2) 0.050 Uani 1 1 d . . .
O17 O 0.4908(6) 0.4080(3) 0.1104(2) 0.043 Uani 1 1 d . . .
O18 O 0.8379(7) 0.4872(3) 0.1860(2) 0.050 Uani 1 1 d . . .
O19 O 0.7060(6) 0.5271(3) 0.2034(2) 0.043 Uani 1 1 d . . .
O20 O 0.5731(6) 0.5542(4) 0.2279(2) 0.053 Uani 1 1 d . . .
O21 O 0.5590(6) 0.5942(3) 0.1755(2) 0.041 Uani 1 1 d . . .
O22 O 0.5204(7) 0.6305(3) 0.1242(3) 0.052 Uani 1 1 d . . .
O23 O 0.6614(6) 0.5998(3) 0.1073(2) 0.043 Uani 1 1 d . . .
O24 O 0.7909(5) 0.5694(3) 0.0851(2) 0.038 Uani 1 1 d . . .
O25 O 0.8102(6) 0.5327(3) 0.1364(2) 0.042 Uani 1 1 d . . .
O26 O 0.6858(5) 0.5636(3) 0.1549(2) 0.037 Uani 1 1 d . . .
O27 O 0.3684(8) 0.3313(4) 0.1843(3) 0.067 Uani 1 1 d . . .
O28 O 0.2636(6) 0.3818(4) 0.1584(2) 0.055 Uani 1 1 d . . .
O29 O 0.1518(7) 0.4391(4) 0.1439(2) 0.056 Uani 1 1 d . . .
O30 O 0.2346(6) 0.4371(3) 0.0939(2) 0.047 Uani 1 1 d . . .
O31 O 0.3008(6) 0.4476(4) 0.0416(2) 0.053 Uani 1 1 d . . .
O32 O 0.4101(6) 0.3940(3) 0.0636(2) 0.038 Uani 1 1 d . . .
O33 O 0.5238(6) 0.3410(3) 0.0820(2) 0.045 Uani 1 1 d . . .
O34 O 0.4438(7) 0.3369(3) 0.1319(2) 0.046 Uani 1 1 d . . .
O35 O 0.3443(6) 0.3866(3) 0.1113(2) 0.050 Uani 1 1 d . . .
O36 O 0.9550(6) 0.5435(4) 0.1616(3) 0.058 Uani 1 1 d . . .
O37 O 0.8191(6) 0.5756(4) 0.1800(2) 0.048 Uani 1 1 d . . .
O38 O 0.6854(6) 0.6057(3) 0.2024(2) 0.047 Uani 1 1 d . . .
O39 O 0.6652(6) 0.6442(3) 0.1498(2) 0.042 Uani 1 1 d . . .
O40 O 0.6376(6) 0.6861(3) 0.0985(3) 0.055 Uani 1 1 d . . .
O41 O 0.7757(7) 0.6503(3) 0.0843(3) 0.052 Uani 1 1 d . . .
O42 O 0.9059(7) 0.6177(5) 0.0573(3) 0.071 Uani 1 1 d . . .
O43 O 0.9216(6) 0.5858(4) 0.1120(2) 0.048 Uani 1 1 d . . .
O44 O 0.7921(6) 0.6137(3) 0.1332(2) 0.047 Uani 1 1 d . . .
O45 O 0.3011(8) 0.3052(4) 0.1368(3) 0.064 Uani 1 1 d . . .
O46 O 0.1635(8) 0.3686(4) 0.1161(3) 0.063 Uani 1 1 d . . .
O47 O 0.2633(7) 0.3713(3) 0.0580(2) 0.052 Uani 1 1 d . . .
O48 O 0.3813(7) 0.3124(3) 0.0805(2) 0.054 Uani 1 1 d . . .
O49 O 0.9365(7) 0.6245(4) 0.1636(3) 0.062 Uani 1 1 d . . .
O50 O 0.7913(6) 0.6608(4) 0.1850(3) 0.057 Uani 1 1 d . . .
O51 O 0.7600(7) 0.7038(4) 0.1297(3) 0.060 Uani 1 1 d . . .
O52 O 0.9223(8) 0.6674(4) 0.1015(3) 0.075 Uani 1 1 d . . .
N1 N 0.5658(10) 0.5991(5) 0.0281(3) 0.059 Uani 1 1 d . . .
C1 C 0.5199(10) 0.5970(6) 0.0555(3) 0.057 Uani 1 1 d . . .
H1A H 0.5496 0.5831 0.0696 0.069 Uiso 1 1 calc R . .
H1B H 0.5108 0.6245 0.0621 0.069 Uiso 1 1 calc R . .
C2 C 0.4479(9) 0.5758(6) 0.0528(3) 0.056 Uani 1 1 d . . .
H2A H 0.4559 0.5496 0.0439 0.068 Uiso 1 1 calc R . .
H2B H 0.4151 0.5917 0.0409 0.068 Uiso 1 1 calc R . .
C3 C 0.4102(10) 0.5692(6) 0.0809(3) 0.054 Uani 1 1 d . . .
H3A H 0.4392 0.5498 0.0917 0.065 Uiso 1 1 calc R . .
H3B H 0.4098 0.5948 0.0911 0.065 Uiso 1 1 calc R . .
C4 C 0.3317(12) 0.5539(6) 0.0782(4) 0.069 Uani 1 1 d . . .
H4A H 0.3103 0.5506 0.0964 0.103 Uiso 1 1 calc R . .
H4B H 0.3319 0.5282 0.0686 0.103 Uiso 1 1 calc R . .
H4C H 0.3026 0.5732 0.0677 0.103 Uiso 1 1 calc R . .
C5 C 0.5891(9) 0.5587(5) 0.0177(3) 0.045 Uani 1 1 d . . .
H5A H 0.6104 0.5625 -0.0008 0.054 Uiso 1 1 calc R . .
H5B H 0.5444 0.5422 0.0154 0.054 Uiso 1 1 calc R . .
C6 C 0.6454(11) 0.5338(5) 0.0350(4) 0.060 Uani 1 1 d . . .
H6A H 0.6922 0.5487 0.0364 0.071 Uiso 1 1 calc R . .
H6B H 0.6260 0.5301 0.0538 0.071 Uiso 1 1 calc R . .
C7 C 0.6593(10) 0.4920(6) 0.0215(4) 0.056 Uani 1 1 d . . .
H7A H 0.6124 0.4772 0.0204 0.068 Uiso 1 1 calc R . .
H7B H 0.6779 0.4959 0.0027 0.068 Uiso 1 1 calc R . .
C8 C 0.7152(12) 0.4670(8) 0.0380(5) 0.086 Uani 1 1 d . . .
H8A H 0.7233 0.4414 0.0287 0.129 Uiso 1 1 calc R . .
H8B H 0.6960 0.4621 0.0564 0.129 Uiso 1 1 calc R . .
H8C H 0.7616 0.4816 0.0392 0.129 Uiso 1 1 calc R . .
C9 C 0.6319(13) 0.6268(9) 0.0346(4) 0.100 Uani 1 1 d D . .
H9A H 0.6595 0.6155 0.0503 0.121 Uiso 1 1 calc R . .
H9B H 0.6131 0.6534 0.0403 0.121 Uiso 1 1 calc R . .
C10 C 0.6858(12) 0.6324(8) 0.0096(4) 0.084 Uani 1 1 d D . .
H10A H 0.7044 0.6058 0.0042 0.101 Uiso 1 1 calc R . .
H10B H 0.6576 0.6432 -0.0060 0.101 Uiso 1 1 calc R . .
C11 C 0.7530(18) 0.6604(11) 0.0148(6) 0.163 Uani 1 1 d D . .
H11A H 0.7746 0.6552 0.0331 0.196 Uiso 1 1 calc R . .
H11B H 0.7912 0.6563 0.0007 0.196 Uiso 1 1 calc R . .
C12 C 0.722(2) 0.7034(14) 0.0133(11) 0.243 Uani 1 1 d D . .
H12A H 0.7621 0.7227 0.0141 0.364 Uiso 1 1 calc R . .
H12B H 0.6884 0.7079 0.0287 0.364 Uiso 1 1 calc R . .
H12C H 0.6950 0.7068 -0.0040 0.364 Uiso 1 1 calc R . .
C13 C 0.5148(12) 0.6173(6) 0.0048(3) 0.058 Uani 1 1 d . . .
H13A H 0.5427 0.6181 -0.0126 0.070 Uiso 1 1 calc R . .
H13B H 0.4722 0.5994 0.0021 0.070 Uiso 1 1 calc R . .
C14 C 0.4856(15) 0.6610(7) 0.0115(4) 0.082 Uani 1 1 d . . .
H14A H 0.4597 0.6608 0.0293 0.099 Uiso 1 1 calc R . .
H14B H 0.5276 0.6796 0.0129 0.099 Uiso 1 1 calc R . .
C15 C 0.4341(16) 0.6752(7) -0.0107(4) 0.091 Uani 1 1 d . . .
H15A H 0.4576 0.6713 -0.0288 0.109 Uiso 1 1 calc R . .
H15B H 0.4249 0.7041 -0.0083 0.109 Uiso 1 1 calc R . .
C16 C 0.3614(18) 0.6528(8) -0.0100(5) 0.109 Uani 1 1 d . . .
H16A H 0.3290 0.6634 -0.0243 0.163 Uiso 1 1 calc R . .
H16B H 0.3383 0.6563 0.0079 0.163 Uiso 1 1 calc R . .
H16C H 0.3701 0.6243 -0.0133 0.163 Uiso 1 1 calc R . .
N2 N 0.4194(10) 0.4423(5) 0.2398(3) 0.070 Uani 1 1 d DU . .
C17 C 0.4900(13) 0.4395(6) 0.2227(4) 0.081 Uani 1 1 d . . .
H17A H 0.4875 0.4599 0.2081 0.098 Uiso 1 1 calc R . .
H17B H 0.4909 0.4130 0.2136 0.098 Uiso 1 1 calc R . .
C18 C 0.5665(12) 0.4452(7) 0.2388(4) 0.080 Uani 1 1 d . . .
H18A H 0.5754 0.4740 0.2419 0.097 Uiso 1 1 calc R . .
H18B H 0.5636 0.4318 0.2568 0.097 Uiso 1 1 calc R . .
C19 C 0.6308(12) 0.4273(7) 0.2221(5) 0.078 Uani 1 1 d . . .
H19A H 0.6186 0.3994 0.2171 0.093 Uiso 1 1 calc R . .
H19B H 0.6363 0.4426 0.2049 0.093 Uiso 1 1 calc R . .
C20 C 0.7021(14) 0.4278(9) 0.2371(5) 0.108 Uani 1 1 d . . .
H20A H 0.7405 0.4163 0.2255 0.161 Uiso 1 1 calc R . .
H20B H 0.6976 0.4119 0.2539 0.161 Uiso 1 1 calc R . .
H20C H 0.7150 0.4553 0.2418 0.161 Uiso 1 1 calc R . .
C21 C 0.4191(17) 0.4810(9) 0.2552(5) 0.119 Uani 1 1 d . . .
H21A H 0.4681 0.4858 0.2633 0.143 Uiso 1 1 calc R . .
H21B H 0.3829 0.4798 0.2702 0.143 Uiso 1 1 calc R . .
C22 C 0.3981(13) 0.5173(7) 0.2341(5) 0.082 Uani 1 1 d . . .
H22A H 0.4321 0.5176 0.2183 0.099 Uiso 1 1 calc R . .
H22B H 0.3474 0.5140 0.2271 0.099 Uiso 1 1 calc R . .
C23 C 0.405(2) 0.5583(7) 0.2515(5) 0.117 Uani 1 1 d . . .
H23A H 0.3736 0.5568 0.2679 0.141 Uiso 1 1 calc R . .
H23B H 0.4564 0.5620 0.2575 0.141 Uiso 1 1 calc R . .
C24 C 0.3804(18) 0.5953(8) 0.2328(7) 0.121 Uani 1 1 d . . .
H24A H 0.3823 0.6199 0.2437 0.182 Uiso 1 1 calc R . .
H24B H 0.3303 0.5910 0.2263 0.182 Uiso 1 1 calc R . .
H24C H 0.4136 0.5977 0.2172 0.182 Uiso 1 1 calc R . .
C25 C 0.3515(13) 0.4334(8) 0.2212(4) 0.081 Uani 1 1 d U . .
H25A H 0.3510 0.4525 0.2057 0.097 Uiso 1 1 calc R . .
H25B H 0.3558 0.4061 0.2136 0.097 Uiso 1 1 calc R . .
C26 C 0.2830(15) 0.4367(11) 0.2363(6) 0.122 Uani 1 1 d U . .
H26A H 0.2834 0.4619 0.2470 0.146 Uiso 1 1 calc R . .
H26B H 0.2795 0.4143 0.2495 0.146 Uiso 1 1 calc R . .
C27 C 0.2136(15) 0.4363(9) 0.2173(6) 0.106 Uani 1 1 d U . .
H27A H 0.1697 0.4276 0.2276 0.127 Uiso 1 1 calc R . .
H27B H 0.2211 0.4182 0.2016 0.127 Uiso 1 1 calc R . .
C28 C 0.2049(19) 0.4809(11) 0.2073(10) 0.185 Uani 1 1 d U . .
H28A H 0.1616 0.4831 0.1956 0.277 Uiso 1 1 calc R . .
H28B H 0.2486 0.4889 0.1970 0.277 Uiso 1 1 calc R . .
H28C H 0.1991 0.4985 0.2232 0.277 Uiso 1 1 calc R . .
C29 C 0.4214(12) 0.4081(5) 0.2629(4) 0.092 Uani 1 1 d D . .
H29A H 0.4640 0.4135 0.2749 0.110 Uiso 1 1 calc R . .
H29B H 0.3768 0.4110 0.2742 0.110 Uiso 1 1 calc R . .
C30 C 0.4262(15) 0.3631(6) 0.2535(5) 0.111 Uani 1 1 d D . .
H30A H 0.3754 0.3542 0.2498 0.133 Uiso 1 1 calc R . .
H30B H 0.4522 0.3629 0.2357 0.133 Uiso 1 1 calc R . .
C31 C 0.4623(16) 0.3302(11) 0.2715(8) 0.175 Uani 1 1 d D . .
H31A H 0.4517 0.3030 0.2647 0.210 Uiso 1 1 calc R . .
H31B H 0.4480 0.3324 0.2910 0.210 Uiso 1 1 calc R . .
C32 C 0.5440(14) 0.3426(9) 0.2666(13) 0.318 Uani 1 1 d D . .
H32A H 0.5762 0.3260 0.2780 0.478 Uiso 1 1 calc R . .
H32B H 0.5505 0.3708 0.2715 0.478 Uiso 1 1 calc R . .
H32C H 0.5565 0.3388 0.2473 0.478 Uiso 1 1 calc R . .
N3 N 0.4629(10) 0.7372(4) 0.1563(3) 0.066 Uani 1 1 d . . .
C33 C 0.5027(11) 0.7773(5) 0.1479(5) 0.071 Uani 1 1 d . . .
H33A H 0.4713 0.7917 0.1347 0.086 Uiso 1 1 calc R . .
H33B H 0.5074 0.7943 0.1644 0.086 Uiso 1 1 calc R . .
C34 C 0.5803(15) 0.7719(7) 0.1350(5) 0.089 Uani 1 1 d . . .
H34A H 0.6131 0.7579 0.1480 0.107 Uiso 1 1 calc R . .
H34B H 0.5769 0.7557 0.1181 0.107 Uiso 1 1 calc R . .
C35 C 0.611(2) 0.8130(10) 0.1284(7) 0.127 Uani 1 1 d . . .
H35A H 0.5761 0.8273 0.1164 0.153 Uiso 1 1 calc R . .
H35B H 0.6158 0.8285 0.1455 0.153 Uiso 1 1 calc R . .
C36 C 0.6810(15) 0.8115(10) 0.1152(8) 0.139 Uani 1 1 d . . .
H36A H 0.6986 0.8387 0.1118 0.209 Uiso 1 1 calc R . .
H36B H 0.6763 0.7973 0.0977 0.209 Uiso 1 1 calc R . .
H36C H 0.7159 0.7973 0.1269 0.209 Uiso 1 1 calc R . .
C37 C 0.4441(12) 0.7126(6) 0.1292(4) 0.068 Uani 1 1 d . . .
H37A H 0.4904 0.7067 0.1194 0.082 Uiso 1 1 calc R . .
H37B H 0.4221 0.6867 0.1346 0.082 Uiso 1 1 calc R . .
C38 C 0.3915(13) 0.7339(6) 0.1094(4) 0.082 Uani 1 1 d . . .
H38A H 0.4126 0.7598 0.1036 0.098 Uiso 1 1 calc R . .
H38B H 0.3439 0.7389 0.1185 0.098 Uiso 1 1 calc R . .
C39 C 0.3803(15) 0.7059(7) 0.0838(5) 0.098 Uani 1 1 d D . .
H39A H 0.4284 0.6999 0.0753 0.117 Uiso 1 1 calc R . .
H39B H 0.3576 0.6805 0.0896 0.117 Uiso 1 1 calc R . .
C40 C 0.3295(17) 0.7275(9) 0.0623(6) 0.131 Uani 1 1 d D . .
H40A H 0.3212 0.7097 0.0466 0.197 Uiso 1 1 calc R . .
H40B H 0.3532 0.7521 0.0560 0.197 Uiso 1 1 calc R . .
H40C H 0.2824 0.7340 0.0709 0.197 Uiso 1 1 calc R . .
C41 C 0.3951(12) 0.7509(7) 0.1716(5) 0.075 Uani 1 1 d . . .
H41A H 0.3652 0.7678 0.1594 0.090 Uiso 1 1 calc R . .
H41B H 0.4105 0.7675 0.1874 0.090 Uiso 1 1 calc R . .
C42 C 0.3455(13) 0.7151(7) 0.1826(5) 0.084 Uani 1 1 d . . .
H42A H 0.3734 0.7002 0.1966 0.101 Uiso 1 1 calc R . .
H42B H 0.3354 0.6966 0.1672 0.101 Uiso 1 1 calc R . .
C43 C 0.2675(16) 0.7294(8) 0.1959(6) 0.102 Uani 1 1 d . . .
H43A H 0.2770 0.7505 0.2096 0.122 Uiso 1 1 calc R . .
H43B H 0.2367 0.7413 0.1813 0.122 Uiso 1 1 calc R . .
C44 C 0.227(2) 0.6973(10) 0.2087(7) 0.140 Uani 1 1 d . . .
H44A H 0.1805 0.7075 0.2158 0.210 Uiso 1 1 calc R . .
H44B H 0.2560 0.6864 0.2239 0.210 Uiso 1 1 calc R . .
H44C H 0.2176 0.6762 0.1953 0.210 Uiso 1 1 calc R . .
C45 C 0.5124(13) 0.7096(6) 0.1736(4) 0.074 Uani 1 1 d . . .
H45A H 0.5556 0.7021 0.1625 0.088 Uiso 1 1 calc R . .
H45B H 0.4850 0.6848 0.1777 0.088 Uiso 1 1 calc R . .
C46 C 0.5402(12) 0.7284(6) 0.2016(4) 0.067 Uani 1 1 d . . .
H46A H 0.5678 0.7533 0.1978 0.080 Uiso 1 1 calc R . .
H46B H 0.4975 0.7354 0.2132 0.080 Uiso 1 1 calc R . .
C47 C 0.5911(17) 0.6980(7) 0.2175(7) 0.110 Uani 1 1 d . . .
H47A H 0.6122 0.7114 0.2337 0.131 Uiso 1 1 calc R . .
H47B H 0.6321 0.6898 0.2054 0.131 Uiso 1 1 calc R . .
C48 C 0.5460(8) 0.6589(4) 0.2270(3) 0.167 Uani 1 1 d . . .
H48A H 0.5789 0.6407 0.2368 0.251 Uiso 1 1 calc R . .
H48B H 0.5258 0.6453 0.2109 0.251 Uiso 1 1 calc R . .
H48C H 0.5058 0.6669 0.2392 0.251 Uiso 1 1 calc R . .
N4 N 1.0796(8) 0.5219(4) 0.0763(3) 0.092 Uani 1 1 d RD . .
C49 C 1.1314(8) 0.5253(4) 0.1013(3) 0.102 Uani 1 1 d R . .
H49A H 1.1416 0.4980 0.1081 0.123 Uiso 1 1 calc R . .
H49B H 1.1785 0.5368 0.0950 0.123 Uiso 1 1 calc R . .
C50 C 1.1045(14) 0.5500(9) 0.1250(5) 0.105 Uani 1 1 d . . .
H50A H 1.0920 0.5772 0.1185 0.126 Uiso 1 1 calc R . .
H50B H 1.0598 0.5378 0.1328 0.126 Uiso 1 1 calc R . .
C51 C 1.1612(14) 0.5523(9) 0.1459(6) 0.099 Uani 1 1 d . . .
H51A H 1.2062 0.5629 0.1372 0.118 Uiso 1 1 calc R . .
H51B H 1.1721 0.5248 0.1521 0.118 Uiso 1 1 calc R . .
C52 C 1.145(2) 0.5773(9) 0.1707(6) 0.131 Uani 1 1 d . . .
H52A H 1.1867 0.5761 0.1834 0.197 Uiso 1 1 calc R . .
H52B H 1.1011 0.5670 0.1799 0.197 Uiso 1 1 calc R . .
H52C H 1.1367 0.6050 0.1652 0.197 Uiso 1 1 calc R . .
C53 C 1.0048(12) 0.5047(8) 0.0853(4) 0.082 Uani 1 1 d . . .
H53A H 0.9719 0.5050 0.0691 0.098 Uiso 1 1 calc R . .
H53B H 0.9835 0.5232 0.0989 0.098 Uiso 1 1 calc R . .
C54 C 1.0030(14) 0.4616(8) 0.0977(5) 0.092 Uani 1 1 d . . .
H54A H 1.0119 0.4421 0.0829 0.110 Uiso 1 1 calc R . .
H54B H 1.0437 0.4590 0.1110 0.110 Uiso 1 1 calc R . .
C55 C 0.9297(16) 0.4506(12) 0.1124(6) 0.135 Uani 1 1 d . . .
H55A H 0.9313 0.4225 0.1188 0.162 Uiso 1 1 calc R . .
H55B H 0.9223 0.4681 0.1285 0.162 Uiso 1 1 calc R . .
C56 C 0.866(3) 0.4561(10) 0.0920(7) 0.180 Uani 1 1 d . . .
H56A H 0.8200 0.4494 0.1009 0.269 Uiso 1 1 calc R . .
H56B H 0.8740 0.4385 0.0762 0.269 Uiso 1 1 calc R . .
H56C H 0.8651 0.4840 0.0858 0.269 Uiso 1 1 calc R . .
C57 C 1.1179(14) 0.4920(8) 0.0558(4) 0.124 Uani 1 1 d D . .
H57A H 1.1265 0.4664 0.0655 0.149 Uiso 1 1 calc R . .
H57B H 1.1664 0.5031 0.0508 0.149 Uiso 1 1 calc R . .
C58 C 1.0740(17) 0.4829(12) 0.0286(5) 0.181 Uani 1 1 d D . .
H58A H 1.0619 0.5077 0.0186 0.217 Uiso 1 1 calc R . .
H58B H 1.0283 0.4679 0.0324 0.217 Uiso 1 1 calc R . .
C59 C 1.131(2) 0.4563(13) 0.0119(5) 0.247 Uani 1 1 d D . .
H59A H 1.1816 0.4634 0.0171 0.297 Uiso 1 1 calc R . .
H59B H 1.1231 0.4277 0.0160 0.297 Uiso 1 1 calc R . .
C60 C 1.119(2) 0.4640(11) -0.0184(6) 0.170 Uani 1 1 d D . .
H60A H 1.1567 0.4500 -0.0289 0.255 Uiso 1 1 calc R . .
H60B H 1.1222 0.4928 -0.0219 0.255 Uiso 1 1 calc R . .
H60C H 1.0705 0.4543 -0.0237 0.255 Uiso 1 1 calc R . .
C61 C 1.0658(12) 0.5634(9) 0.0629(5) 0.103 Uani 1 1 d . . .
H61A H 1.0298 0.5600 0.0480 0.124 Uiso 1 1 calc R . .
H61B H 1.0431 0.5811 0.0768 0.124 Uiso 1 1 calc R . .
C62 C 1.1303(15) 0.5837(12) 0.0518(6) 0.154 Uani 1 1 d . . .
H62A H 1.1539 0.5666 0.0379 0.185 Uiso 1 1 calc R . .
H62B H 1.1662 0.5887 0.0667 0.185 Uiso 1 1 calc R . .
C63 C 1.1070(17) 0.6238(14) 0.0388(9) 0.199 Uani 1 1 d . . .
H63A H 1.0818 0.6404 0.0527 0.238 Uiso 1 1 calc R . .
H63B H 1.0723 0.6187 0.0237 0.238 Uiso 1 1 calc R . .
C64 C 1.177(2) 0.6473(14) 0.0274(10) 0.215 Uani 1 1 d . . .
H64A H 1.1617 0.6729 0.0196 0.322 Uiso 1 1 calc R . .
H64B H 1.2010 0.6313 0.0131 0.322 Uiso 1 1 calc R . .
H64C H 1.2119 0.6520 0.0423 0.322 Uiso 1 1 calc R . .
N5 N 0.5551(15) 0.2229(8) 0.1566(5) 0.125 Uiso 1 1 d D . .
C65 C 0.5099(14) 0.2519(10) 0.1766(6) 0.172 Uiso 1 1 d D . .
H65A H 0.5452 0.2655 0.1889 0.206 Uiso 1 1 calc R . .
H65B H 0.4859 0.2727 0.1654 0.206 Uiso 1 1 calc R . .
C66 C 0.449(2) 0.2308(11) 0.1952(7) 0.155 Uiso 1 1 d D . .
H66A H 0.4024 0.2291 0.1847 0.186 Uiso 1 1 calc R . .
H66B H 0.4646 0.2033 0.1996 0.186 Uiso 1 1 calc R . .
C67 C 0.434(2) 0.2545(11) 0.2229(8) 0.180 Uiso 1 1 d D . .
H67A H 0.4175 0.2823 0.2197 0.216 Uiso 1 1 calc R . .
H67B H 0.4769 0.2542 0.2353 0.216 Uiso 1 1 calc R . .
C68 C 0.369(2) 0.2257(12) 0.2331(7) 0.180 Uiso 1 1 d D . .
H68A H 0.3490 0.2360 0.2503 0.270 Uiso 1 1 calc R . .
H68B H 0.3886 0.1987 0.2360 0.270 Uiso 1 1 calc R . .
H68C H 0.3306 0.2248 0.2192 0.270 Uiso 1 1 calc R . .
C69 C 0.6071(19) 0.1916(10) 0.1705(8) 0.159 Uiso 1 1 d D . .
H69A H 0.6341 0.1769 0.1561 0.190 Uiso 1 1 calc R . .
H69B H 0.5770 0.1720 0.1807 0.190 Uiso 1 1 calc R . .
C70 C 0.6646(16) 0.2117(9) 0.1910(7) 0.128 Uiso 1 1 d D . .
H70A H 0.7101 0.2193 0.1813 0.153 Uiso 1 1 calc R . .
H70B H 0.6435 0.2356 0.1999 0.153 Uiso 1 1 calc R . .
C71 C 0.680(2) 0.1775(11) 0.2126(8) 0.180 Uiso 1 1 d D . .
H71A H 0.6948 0.1531 0.2026 0.216 Uiso 1 1 calc R . .
H71B H 0.6331 0.1713 0.2221 0.216 Uiso 1 1 calc R . .
C72 C 0.740(2) 0.1866(13) 0.2352(8) 0.180 Uiso 1 1 d D . .
H72A H 0.7438 0.1638 0.2478 0.270 Uiso 1 1 calc R . .
H72B H 0.7260 0.2105 0.2455 0.270 Uiso 1 1 calc R . .
H72C H 0.7875 0.1911 0.2263 0.270 Uiso 1 1 calc R . .
C73 C 0.500(2) 0.1990(11) 0.1383(7) 0.186 Uiso 1 1 d D . .
H73A H 0.4696 0.1807 0.1496 0.224 Uiso 1 1 calc R . .
H73B H 0.5261 0.1830 0.1244 0.224 Uiso 1 1 calc R . .
C74 C 0.449(2) 0.2314(10) 0.1239(8) 0.195 Uiso 1 1 d D . .
H74A H 0.4788 0.2527 0.1151 0.234 Uiso 1 1 calc R . .
H74B H 0.4145 0.2437 0.1370 0.234 Uiso 1 1 calc R . .
C75 C 0.407(2) 0.2049(12) 0.1016(6) 0.180 Uiso 1 1 d D . .
H75A H 0.3831 0.2219 0.0877 0.216 Uiso 1 1 calc R . .
H75B H 0.4414 0.1864 0.0923 0.216 Uiso 1 1 calc R . .
C76 C 0.348(2) 0.1809(11) 0.1189(9) 0.180 Uiso 1 1 d D . .
H76A H 0.3472 0.1913 0.1377 0.270 Uiso 1 1 calc R . .
H76B H 0.3612 0.1525 0.1192 0.270 Uiso 1 1 calc R . .
H76C H 0.2997 0.1842 0.1106 0.270 Uiso 1 1 calc R . .
C77 C 0.607(2) 0.2505(12) 0.1386(7) 0.180 Uiso 1 1 d D . .
H77A H 0.6516 0.2563 0.1492 0.216 Uiso 1 1 calc R . .
H77B H 0.5812 0.2762 0.1355 0.216 Uiso 1 1 calc R . .
C78 C 0.630(2) 0.2326(11) 0.1096(7) 0.165 Uiso 1 1 d D . .
H78A H 0.6590 0.2080 0.1129 0.199 Uiso 1 1 calc R . .
H78B H 0.5852 0.2247 0.0997 0.199 Uiso 1 1 calc R . .
C79 C 0.676(2) 0.2605(12) 0.0903(8) 0.180 Uiso 1 1 d D . .
H79A H 0.7144 0.2730 0.1019 0.216 Uiso 1 1 calc R . .
H79B H 0.6430 0.2823 0.0845 0.216 Uiso 1 1 calc R . .
C80 C 0.716(3) 0.2452(15) 0.0638(9) 0.211 Uiso 1 1 d D . .
H80A H 0.7390 0.2678 0.0544 0.316 Uiso 1 1 calc R . .
H80B H 0.6801 0.2327 0.0516 0.316 Uiso 1 1 calc R . .
H80C H 0.7535 0.2257 0.0689 0.316 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 O9 1.695(11) . ?
Mo1 O1 1.746(12) . ?
Mo1 O16 1.877(10) . ?
Mo1 O10 1.992(12) . ?
Mo1 O34 2.226(12) . ?
Mo1 O17 2.291(10) . ?
Mo1 Mo4 3.2150(18) . ?
Mo1 Yb1 3.7316(15) . ?
Mo2 O2 1.706(11) . ?
Mo2 O11 1.718(10) . ?
Mo2 O10 1.926(10) . ?
Mo2 O12 1.931(10) . ?
Mo2 O17 2.201(11) . ?
Mo2 O35 2.258(12) . ?
Mo2 Yb1 3.7039(15) . ?
Mo3 O13 1.680(10) . ?
Mo3 O3 1.763(10) . ?
Mo3 O14 1.878(10) . ?
Mo3 O12 1.980(10) . ?
Mo3 O32 2.258(9) . ?
Mo3 O17 2.314(10) . ?
Mo3 Mo4 3.2159(18) . ?
Mo3 Yb1 3.7421(13) . ?
Mo4 O15 1.671(11) . ?
Mo4 O4 1.730(9) . ?
Mo4 O14 1.934(10) . ?
Mo4 O16 1.947(10) . ?
Mo4 O33 2.196(11) . ?
Mo4 O17 2.390(11) . ?
Mo4 Yb1 3.7554(14) . ?
Mo5 O18 1.711(11) . ?
Mo5 O5 1.751(10) . ?
Mo5 O19 1.877(10) . ?
Mo5 O25 1.985(10) . ?
Mo5 O37 2.262(12) . ?
Mo5 O26 2.301(9) . ?
Mo5 Mo6 3.2143(19) . ?
Mo5 Mo8 3.2150(17) . ?
Mo5 Yb1 3.7425(14) . ?
Mo6 O20 1.684(11) . ?
Mo6 O6 1.723(10) . ?
Mo6 O19 1.904(11) . ?
Mo6 O21 1.924(10) . ?
Mo6 O38 2.179(12) . ?
Mo6 O26 2.384(11) . ?
Mo6 Mo7 3.2165(19) . ?
Mo6 Yb1 3.7720(14) . ?
Mo7 O22 1.675(11) . ?
Mo7 O7 1.749(10) . ?
Mo7 O21 1.890(10) . ?
Mo7 O23 1.999(11) . ?
Mo7 O39 2.205(10) . ?
Mo7 O26 2.311(9) . ?
Mo7 Yb1 3.7413(14) . ?
Mo8 O24 1.701(10) . ?
Mo8 O8 1.718(10) . ?
Mo8 O23 1.920(9) . ?
Mo8 O25 1.926(10) . ?
Mo8 O26 2.195(11) . ?
Mo8 O44 2.271(11) . ?
Mo8 Yb1 3.7019(15) . ?
Mo9 O45 1.691(13) . ?
Mo9 O27 1.706(13) . ?
Mo9 O28 1.893(12) . ?
Mo9 O34 2.029(11) . ?
Mo9 O35 2.335(11) . ?
Mo9 O10 2.369(13) . ?
Mo10 O29 1.673(11) . ?
Mo10 O46 1.699(12) . ?
Mo10 O28 1.912(12) . ?
Mo10 O30 1.921(11) . ?
Mo10 O11 2.405(12) . ?
Mo11 O31 1.686(11) . ?
Mo11 O47 1.699(11) . ?
Mo11 O30 1.901(11) . ?
Mo11 O32 1.997(10) . ?
Mo11 O35 2.342(11) . ?
Mo11 O12 2.352(11) . ?
Mo12 O48 1.676(11) . ?
Mo12 O33 1.762(11) . ?
Mo12 O32 1.969(10) . ?
Mo12 O34 1.982(10) . ?
Mo12 O35 2.128(11) . ?
Mo12 O17 2.289(11) . ?
Mo13 O49 1.684(13) . ?
Mo13 O36 1.689(12) . ?
Mo13 O43 1.911(11) . ?
Mo13 O37 1.994(11) . ?
Mo13 O44 2.327(10) . ?
Mo13 O25 2.347(12) . ?
Mo14 O50 1.692(11) . ?
Mo14 O38 1.777(11) . ?
Mo14 O39 1.986(11) . ?
Mo14 O37 1.994(11) . ?
Mo14 O44 2.135(12) . ?
Mo14 O26 2.287(9) . ?
Mo15 O40 1.703(11) . ?
Mo15 O51 1.707(12) . ?
Mo15 O41 1.876(12) . ?
Mo15 O39 2.017(11) . ?
Mo15 O23 2.334(11) . ?
Mo15 O44 2.361(10) . ?
Mo16 O42 1.683(14) . ?
Mo16 O52 1.723(14) . ?
Mo16 O41 1.912(12) . ?
Mo16 O43 1.918(10) . ?
Mo16 O24 2.365(10) . ?
Yb1 O7 2.302(10) . ?
Yb1 O3 2.318(10) . ?
Yb1 O1 2.320(11) . ?
Yb1 O5 2.337(9) . ?
Yb1 O4 2.357(9) . ?
Yb1 O2 2.361(10) . ?
Yb1 O6 2.364(10) . ?
Yb1 O8 2.368(10) . ?
N1 C5 1.48(2) . ?
N1 C9 1.52(3) . ?
N1 C1 1.55(2) . ?
N1 C13 1.56(2) . ?
C1 C2 1.47(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.52(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.49(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.54(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.54(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.51(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.548(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.533(17) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.518(19) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.56(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.48(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.49(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N2 C21 1.47(3) . ?
N2 C17 1.51(3) . ?
N2 C25 1.53(3) . ?
N2 C29 1.574(16) . ?
C17 C18 1.58(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.52(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.47(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.61(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.59(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.57(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.43(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.54(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.55(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.543(17) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.524(18) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.533(19) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N3 C41 1.49(2) . ?
N3 C45 1.51(3) . ?
N3 C33 1.55(2) . ?
N3 C37 1.57(2) . ?
C33 C34 1.53(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.49(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.40(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.51(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.54(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.543(18) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.56(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.60(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.42(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.56(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.55(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.58(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
N4 C53 1.51(3) . ?
N4 C49 1.5186 . ?
N4 C61 1.53(3) . ?
N4 C57 1.545(15) . ?
C49 C50 1.47(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.42(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.47(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.54(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.53(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.51(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.552(18) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.558(17) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.484(19) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.43(4) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.51(4) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.57(4) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
N5 C69 1.534(18) . ?
N5 C73 1.539(18) . ?
N5 C77 1.554(19) . ?
N5 C65 1.572(18) . ?
C65 C66 1.569(18) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.558(19) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.572(19) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.565(18) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.552(19) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.555(19) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.554(19) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.569(19) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.555(19) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.564(19) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.536(19) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.538(19) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 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
O9 Mo1 O1 105.2(6) . . ?
O9 Mo1 O16 103.2(5) . . ?
O1 Mo1 O16 98.0(5) . . ?
O9 Mo1 O10 99.8(5) . . ?
O1 Mo1 O10 93.7(5) . . ?
O16 Mo1 O10 150.3(5) . . ?
O9 Mo1 O34 94.4(5) . . ?
O1 Mo1 O34 158.6(4) . . ?
O16 Mo1 O34 85.6(5) . . ?
O10 Mo1 O34 74.2(4) . . ?
O9 Mo1 O17 166.9(5) . . ?
O1 Mo1 O17 87.1(4) . . ?
O16 Mo1 O17 79.0(4) . . ?
O10 Mo1 O17 74.4(4) . . ?
O34 Mo1 O17 72.8(4) . . ?
O9 Mo1 Mo4 136.4(4) . . ?
O1 Mo1 Mo4 84.1(3) . . ?
O16 Mo1 Mo4 33.5(3) . . ?
O10 Mo1 Mo4 122.4(3) . . ?
O34 Mo1 Mo4 87.7(3) . . ?
O17 Mo1 Mo4 47.9(3) . . ?
O9 Mo1 Yb1 132.4(5) . . ?
O1 Mo1 Yb1 27.2(3) . . ?
O16 Mo1 Yb1 89.8(4) . . ?
O10 Mo1 Yb1 88.3(3) . . ?
O34 Mo1 Yb1 132.6(3) . . ?
O17 Mo1 Yb1 60.0(3) . . ?
Mo4 Mo1 Yb1 64.95(4) . . ?
O2 Mo2 O11 108.7(5) . . ?
O2 Mo2 O10 96.1(5) . . ?
O11 Mo2 O10 99.1(5) . . ?
O2 Mo2 O12 98.3(5) . . ?
O11 Mo2 O12 98.9(5) . . ?
O10 Mo2 O12 152.0(4) . . ?
O2 Mo2 O17 89.9(4) . . ?
O11 Mo2 O17 161.4(5) . . ?
O10 Mo2 O17 77.9(4) . . ?
O12 Mo2 O17 78.3(4) . . ?
O2 Mo2 O35 164.8(4) . . ?
O11 Mo2 O35 86.4(5) . . ?
O10 Mo2 O35 80.1(5) . . ?
O12 Mo2 O35 79.7(4) . . ?
O17 Mo2 O35 74.9(4) . . ?
O2 Mo2 Yb1 29.0(3) . . ?
O11 Mo2 Yb1 137.7(4) . . ?
O10 Mo2 Yb1 90.1(4) . . ?
O12 Mo2 Yb1 91.0(3) . . ?
O17 Mo2 Yb1 60.9(3) . . ?
O35 Mo2 Yb1 135.8(3) . . ?
O13 Mo3 O3 105.2(5) . . ?
O13 Mo3 O14 102.9(5) . . ?
O3 Mo3 O14 97.8(4) . . ?
O13 Mo3 O12 100.5(5) . . ?
O3 Mo3 O12 95.1(4) . . ?
O14 Mo3 O12 149.3(4) . . ?
O13 Mo3 O32 95.1(4) . . ?
O3 Mo3 O32 158.1(4) . . ?
O14 Mo3 O32 85.5(4) . . ?
O12 Mo3 O32 72.7(4) . . ?
O13 Mo3 O17 167.5(5) . . ?
O3 Mo3 O17 86.9(4) . . ?
O14 Mo3 O17 78.4(4) . . ?
O12 Mo3 O17 74.6(4) . . ?
O32 Mo3 O17 72.5(4) . . ?
O13 Mo3 Mo4 135.5(4) . . ?
O3 Mo3 Mo4 83.5(3) . . ?
O14 Mo3 Mo4 33.0(3) . . ?
O12 Mo3 Mo4 122.5(3) . . ?
O32 Mo3 Mo4 87.9(3) . . ?
O17 Mo3 Mo4 47.9(3) . . ?
O13 Mo3 Yb1 132.4(4) . . ?
O3 Mo3 Yb1 27.2(3) . . ?
O14 Mo3 Yb1 89.8(3) . . ?
O12 Mo3 Yb1 89.1(3) . . ?
O32 Mo3 Yb1 132.0(3) . . ?
O17 Mo3 Yb1 59.8(3) . . ?
Mo4 Mo3 Yb1 64.81(3) . . ?
O15 Mo4 O4 105.3(5) . . ?
O15 Mo4 O14 103.2(5) . . ?
O4 Mo4 O14 96.3(4) . . ?
O15 Mo4 O16 102.6(5) . . ?
O4 Mo4 O16 95.4(5) . . ?
O14 Mo4 O16 147.6(4) . . ?
O15 Mo4 O33 97.7(5) . . ?
O4 Mo4 O33 157.0(4) . . ?
O14 Mo4 O33 78.9(4) . . ?
O16 Mo4 O33 78.6(5) . . ?
O15 Mo4 O17 168.1(5) . . ?
O4 Mo4 O17 86.6(4) . . ?
O14 Mo4 O17 75.4(4) . . ?
O16 Mo4 O17 75.3(4) . . ?
O33 Mo4 O17 70.4(4) . . ?
O15 Mo4 Mo1 134.5(4) . . ?
O4 Mo4 Mo1 82.4(3) . . ?
O14 Mo4 Mo1 120.8(3) . . ?
O16 Mo4 Mo1 32.1(3) . . ?
O33 Mo4 Mo1 81.0(3) . . ?
O17 Mo4 Mo1 45.4(2) . . ?
O15 Mo4 Mo3 134.8(4) . . ?
O4 Mo4 Mo3 82.7(3) . . ?
O14 Mo4 Mo3 32.0(3) . . ?
O16 Mo4 Mo3 121.1(3) . . ?
O33 Mo4 Mo3 81.6(3) . . ?
O17 Mo4 Mo3 45.9(2) . . ?
Mo1 Mo4 Mo3 90.34(4) . . ?
O15 Mo4 Yb1 132.6(4) . . ?
O4 Mo4 Yb1 27.4(3) . . ?
O14 Mo4 Yb1 88.6(3) . . ?
O16 Mo4 Yb1 88.1(3) . . ?
O33 Mo4 Yb1 129.7(3) . . ?
O17 Mo4 Yb1 59.2(3) . . ?
Mo1 Mo4 Yb1 64.19(3) . . ?
Mo3 Mo4 Yb1 64.39(3) . . ?
O18 Mo5 O5 105.4(5) . . ?
O18 Mo5 O19 103.6(5) . . ?
O5 Mo5 O19 98.2(5) . . ?
O18 Mo5 O25 100.5(5) . . ?
O5 Mo5 O25 95.6(5) . . ?
O19 Mo5 O25 147.8(4) . . ?
O18 Mo5 O37 94.1(5) . . ?
O5 Mo5 O37 158.9(4) . . ?
O19 Mo5 O37 84.7(4) . . ?
O25 Mo5 O37 72.5(4) . . ?
O18 Mo5 O26 166.4(5) . . ?
O5 Mo5 O26 87.7(4) . . ?
O19 Mo5 O26 77.4(4) . . ?
O25 Mo5 O26 74.2(4) . . ?
O37 Mo5 O26 72.4(3) . . ?
O18 Mo5 Mo6 135.5(4) . . ?
O5 Mo5 Mo6 84.6(3) . . ?
O19 Mo5 Mo6 32.0(3) . . ?
O25 Mo5 Mo6 122.0(3) . . ?
O37 Mo5 Mo6 87.1(3) . . ?
O26 Mo5 Mo6 47.8(3) . . ?
O18 Mo5 Mo8 134.2(4) . . ?
O5 Mo5 Mo8 81.4(3) . . ?
O19 Mo5 Mo8 120.4(3) . . ?
O25 Mo5 Mo8 34.1(3) . . ?
O37 Mo5 Mo8 79.1(3) . . ?
O26 Mo5 Mo8 43.0(3) . . ?
Mo6 Mo5 Mo8 89.76(5) . . ?
O18 Mo5 Yb1 133.0(4) . . ?
O5 Mo5 Yb1 27.6(3) . . ?
O19 Mo5 Yb1 89.2(3) . . ?
O25 Mo5 Yb1 89.7(3) . . ?
O37 Mo5 Yb1 132.4(3) . . ?
O26 Mo5 Yb1 60.2(2) . . ?
Mo6 Mo5 Yb1 65.15(3) . . ?
Mo8 Mo5 Yb1 63.76(3) . . ?
O20 Mo6 O6 106.6(6) . . ?
O20 Mo6 O19 102.1(5) . . ?
O6 Mo6 O19 95.0(5) . . ?
O20 Mo6 O21 103.7(5) . . ?
O6 Mo6 O21 95.8(5) . . ?
O19 Mo6 O21 147.7(4) . . ?
O20 Mo6 O38 96.1(5) . . ?
O6 Mo6 O38 157.2(5) . . ?
O19 Mo6 O38 78.9(4) . . ?
O21 Mo6 O38 79.4(4) . . ?
O20 Mo6 O26 167.2(5) . . ?
O6 Mo6 O26 86.1(4) . . ?
O19 Mo6 O26 74.8(4) . . ?
O21 Mo6 O26 75.7(4) . . ?
O38 Mo6 O26 71.1(4) . . ?
O20 Mo6 Mo5 133.4(4) . . ?
O6 Mo6 Mo5 81.7(4) . . ?
O19 Mo6 Mo5 31.5(3) . . ?
O21 Mo6 Mo5 121.3(3) . . ?
O38 Mo6 Mo5 81.9(3) . . ?
O26 Mo6 Mo5 45.6(2) . . ?
O20 Mo6 Mo7 135.7(4) . . ?
O6 Mo6 Mo7 82.2(4) . . ?
O19 Mo6 Mo7 120.6(3) . . ?
O21 Mo6 Mo7 32.2(3) . . ?
O38 Mo6 Mo7 82.2(3) . . ?
O26 Mo6 Mo7 45.8(2) . . ?
Mo5 Mo6 Mo7 90.46(5) . . ?
O20 Mo6 Yb1 133.4(4) . . ?
O6 Mo6 Yb1 26.7(4) . . ?
O19 Mo6 Yb1 87.9(3) . . ?
O21 Mo6 Yb1 88.2(3) . . ?
O38 Mo6 Yb1 130.5(3) . . ?
O26 Mo6 Yb1 59.4(2) . . ?
Mo5 Mo6 Yb1 64.20(3) . . ?
Mo7 Mo6 Yb1 64.16(3) . . ?
O22 Mo7 O7 105.0(5) . . ?
O22 Mo7 O21 104.1(5) . . ?
O7 Mo7 O21 97.9(5) . . ?
O22 Mo7 O23 100.4(5) . . ?
O7 Mo7 O23 94.3(4) . . ?
O21 Mo7 O23 148.7(4) . . ?
O22 Mo7 O39 95.6(5) . . ?
O7 Mo7 O39 157.5(4) . . ?
O21 Mo7 O39 85.6(4) . . ?
O23 Mo7 O39 72.8(4) . . ?
O22 Mo7 O26 168.1(5) . . ?
O7 Mo7 O26 86.1(4) . . ?
O21 Mo7 O26 78.1(4) . . ?
O23 Mo7 O26 74.0(4) . . ?
O39 Mo7 O26 72.8(4) . . ?
O22 Mo7 Mo6 136.5(4) . . ?
O7 Mo7 Mo6 83.5(3) . . ?
O21 Mo7 Mo6 32.8(3) . . ?
O23 Mo7 Mo6 121.7(3) . . ?
O39 Mo7 Mo6 87.8(3) . . ?
O26 Mo7 Mo6 47.7(3) . . ?
O22 Mo7 Yb1 131.0(4) . . ?
O7 Mo7 Yb1 26.0(3) . . ?
O21 Mo7 Yb1 89.7(3) . . ?
O23 Mo7 Yb1 88.8(3) . . ?
O39 Mo7 Yb1 132.6(3) . . ?
O26 Mo7 Yb1 60.2(2) . . ?
Mo6 Mo7 Yb1 65.15(3) . . ?
O24 Mo8 O8 108.7(5) . . ?
O24 Mo8 O23 98.0(5) . . ?
O8 Mo8 O23 97.7(5) . . ?
O24 Mo8 O25 98.8(4) . . ?
O8 Mo8 O25 99.1(5) . . ?
O23 Mo8 O25 151.0(4) . . ?
O24 Mo8 O26 160.2(4) . . ?
O8 Mo8 O26 91.1(4) . . ?
O23 Mo8 O26 78.3(4) . . ?
O25 Mo8 O26 77.9(4) . . ?
O24 Mo8 O44 85.2(5) . . ?
O8 Mo8 O44 166.0(4) . . ?
O23 Mo8 O44 79.1(4) . . ?
O25 Mo8 O44 78.9(4) . . ?
O26 Mo8 O44 74.9(4) . . ?
O24 Mo8 Mo5 134.1(3) . . ?
O8 Mo8 Mo5 85.2(3) . . ?
O23 Mo8 Mo5 124.0(3) . . ?
O25 Mo8 Mo5 35.3(3) . . ?
O26 Mo8 Mo5 45.7(2) . . ?
O44 Mo8 Mo5 85.4(3) . . ?
O24 Mo8 Yb1 138.4(3) . . ?
O8 Mo8 Yb1 29.7(3) . . ?
O23 Mo8 Yb1 91.1(3) . . ?
O25 Mo8 Yb1 91.9(3) . . ?
O26 Mo8 Yb1 61.4(2) . . ?
O44 Mo8 Yb1 136.3(3) . . ?
Mo5 Mo8 Yb1 65.07(4) . . ?
O45 Mo9 O27 105.9(6) . . ?
O45 Mo9 O28 102.5(6) . . ?
O27 Mo9 O28 101.8(6) . . ?
O45 Mo9 O34 95.6(5) . . ?
O27 Mo9 O34 99.4(6) . . ?
O28 Mo9 O34 147.1(4) . . ?
O45 Mo9 O35 96.5(5) . . ?
O27 Mo9 O35 157.0(6) . . ?
O28 Mo9 O35 77.9(4) . . ?
O34 Mo9 O35 72.9(4) . . ?
O45 Mo9 O10 162.7(5) . . ?
O27 Mo9 O10 86.9(5) . . ?
O28 Mo9 O10 85.8(5) . . ?
O34 Mo9 O10 70.4(4) . . ?
O35 Mo9 O10 70.2(4) . . ?
O29 Mo10 O46 105.1(7) . . ?
O29 Mo10 O28 104.0(5) . . ?
O46 Mo10 O28 98.4(6) . . ?
O29 Mo10 O30 102.9(5) . . ?
O46 Mo10 O30 100.8(5) . . ?
O28 Mo10 O30 141.4(4) . . ?
O29 Mo10 O11 88.8(5) . . ?
O46 Mo10 O11 166.1(6) . . ?
O28 Mo10 O11 77.3(5) . . ?
O30 Mo10 O11 76.1(4) . . ?
O31 Mo11 O47 106.3(6) . . ?
O31 Mo11 O30 101.9(5) . . ?
O47 Mo11 O30 102.2(5) . . ?
O31 Mo11 O32 100.1(5) . . ?
O47 Mo11 O32 95.4(5) . . ?
O30 Mo11 O32 146.5(4) . . ?
O31 Mo11 O35 159.7(5) . . ?
O47 Mo11 O35 93.4(5) . . ?
O30 Mo11 O35 78.2(4) . . ?
O32 Mo11 O35 72.4(4) . . ?
O31 Mo11 O12 89.6(5) . . ?
O47 Mo11 O12 160.6(5) . . ?
O30 Mo11 O12 84.9(4) . . ?
O32 Mo11 O12 70.3(4) . . ?
O35 Mo11 O12 70.1(4) . . ?
O48 Mo12 O33 104.3(6) . . ?
O48 Mo12 O32 102.2(5) . . ?
O33 Mo12 O32 97.9(5) . . ?
O48 Mo12 O34 100.3(5) . . ?
O33 Mo12 O34 95.9(5) . . ?
O32 Mo12 O34 149.7(4) . . ?
O48 Mo12 O35 99.5(5) . . ?
O33 Mo12 O35 156.2(5) . . ?
O32 Mo12 O35 77.9(4) . . ?
O34 Mo12 O35 78.6(4) . . ?
O48 Mo12 O17 174.9(5) . . ?
O33 Mo12 O17 80.5(4) . . ?
O32 Mo12 O17 78.4(4) . . ?
O34 Mo12 O17 77.4(4) . . ?
O35 Mo12 O17 75.7(4) . . ?
O49 Mo13 O36 105.2(6) . . ?
O49 Mo13 O43 101.6(6) . . ?
O36 Mo13 O43 102.5(6) . . ?
O49 Mo13 O37 96.7(6) . . ?
O36 Mo13 O37 98.2(6) . . ?
O43 Mo13 O37 147.6(4) . . ?
O49 Mo13 O44 94.8(5) . . ?
O36 Mo13 O44 159.3(5) . . ?
O43 Mo13 O44 78.1(4) . . ?
O37 Mo13 O44 73.9(4) . . ?
O49 Mo13 O25 162.1(5) . . ?
O36 Mo13 O25 89.4(5) . . ?
O43 Mo13 O25 84.9(4) . . ?
O37 Mo13 O25 70.5(4) . . ?
O44 Mo13 O25 70.0(4) . . ?
O50 Mo14 O38 104.6(6) . . ?
O50 Mo14 O39 102.3(5) . . ?
O38 Mo14 O39 97.8(5) . . ?
O50 Mo14 O37 100.9(5) . . ?
O38 Mo14 O37 95.7(5) . . ?
O39 Mo14 O37 149.2(4) . . ?
O50 Mo14 O44 99.0(5) . . ?
O38 Mo14 O44 156.4(5) . . ?
O39 Mo14 O44 78.2(4) . . ?
O37 Mo14 O44 78.3(4) . . ?
O50 Mo14 O26 174.7(5) . . ?
O38 Mo14 O26 80.6(4) . . ?
O39 Mo14 O26 77.3(4) . . ?
O37 Mo14 O26 77.7(4) . . ?
O44 Mo14 O26 75.7(4) . . ?
O40 Mo15 O51 105.4(6) . . ?
O40 Mo15 O41 103.6(6) . . ?
O51 Mo15 O41 103.1(6) . . ?
O40 Mo15 O39 100.0(5) . . ?
O51 Mo15 O39 95.3(5) . . ?
O41 Mo15 O39 144.8(4) . . ?
O40 Mo15 O23 90.0(5) . . ?
O51 Mo15 O23 160.4(5) . . ?
O41 Mo15 O23 84.5(4) . . ?
O39 Mo15 O23 69.7(4) . . ?
O40 Mo15 O44 159.7(5) . . ?
O51 Mo15 O44 94.2(5) . . ?
O41 Mo15 O44 76.4(4) . . ?
O39 Mo15 O44 72.5(4) . . ?
O23 Mo15 O44 69.7(3) . . ?
O42 Mo16 O52 104.0(7) . . ?
O42 Mo16 O41 105.6(6) . . ?
O52 Mo16 O41 100.8(6) . . ?
O42 Mo16 O43 103.5(6) . . ?
O52 Mo16 O43 96.6(6) . . ?
O41 Mo16 O43 141.1(5) . . ?
O42 Mo16 O24 90.5(6) . . ?
O52 Mo16 O24 165.4(6) . . ?
O41 Mo16 O24 76.3(4) . . ?
O43 Mo16 O24 78.1(4) . . ?
O7 Yb1 O3 74.5(3) . . ?
O7 Yb1 O1 142.5(4) . . ?
O3 Yb1 O1 115.6(3) . . ?
O7 Yb1 O5 115.0(4) . . ?
O3 Yb1 O5 142.7(3) . . ?
O1 Yb1 O5 79.8(4) . . ?
O7 Yb1 O4 140.5(3) . . ?
O3 Yb1 O4 73.5(3) . . ?
O1 Yb1 O4 73.7(3) . . ?
O5 Yb1 O4 79.5(3) . . ?
O7 Yb1 O2 76.4(4) . . ?
O3 Yb1 O2 73.7(3) . . ?
O1 Yb1 O2 72.9(4) . . ?
O5 Yb1 O2 142.5(3) . . ?
O4 Yb1 O2 115.4(3) . . ?
O7 Yb1 O6 73.2(3) . . ?
O3 Yb1 O6 140.5(3) . . ?
O1 Yb1 O6 79.4(4) . . ?
O5 Yb1 O6 73.2(3) . . ?
O4 Yb1 O6 144.5(3) . . ?
O2 Yb1 O6 77.0(3) . . ?
O7 Yb1 O8 73.0(3) . . ?
O3 Yb1 O8 75.9(3) . . ?
O1 Yb1 O8 143.3(4) . . ?
O5 Yb1 O8 73.3(3) . . ?
O4 Yb1 O8 77.1(3) . . ?
O2 Yb1 O8 141.4(3) . . ?
O6 Yb1 O8 115.0(4) . . ?
O7 Yb1 Mo8 64.2(3) . . ?
O3 Yb1 Mo8 92.1(2) . . ?
O1 Yb1 Mo8 144.0(3) . . ?
O5 Yb1 Mo8 64.5(3) . . ?
O4 Yb1 Mo8 94.5(3) . . ?
O2 Yb1 Mo8 140.4(3) . . ?
O6 Yb1 Mo8 93.9(3) . . ?
O8 Yb1 Mo8 21.1(2) . . ?
O7 Yb1 Mo2 92.0(3) . . ?
O3 Yb1 Mo2 64.8(2) . . ?
O1 Yb1 Mo2 64.7(3) . . ?
O5 Yb1 Mo2 144.0(3) . . ?
O4 Yb1 Mo2 94.9(2) . . ?
O2 Yb1 Mo2 20.5(2) . . ?
O6 Yb1 Mo2 94.1(3) . . ?
O8 Yb1 Mo2 140.5(2) . . ?
Mo8 Yb1 Mo2 151.30(3) . . ?
O7 Yb1 Mo1 141.8(3) . . ?
O3 Yb1 Mo1 95.5(2) . . ?
O1 Yb1 Mo1 20.1(3) . . ?
O5 Yb1 Mo1 95.5(3) . . ?
O4 Yb1 Mo1 64.3(2) . . ?
O2 Yb1 Mo1 65.4(3) . . ?
O6 Yb1 Mo1 95.8(3) . . ?
O8 Yb1 Mo1 141.3(2) . . ?
Mo8 Yb1 Mo1 154.05(3) . . ?
Mo2 Yb1 Mo1 51.51(3) . . ?
O7 Yb1 Mo7 19.5(3) . . ?
O3 Yb1 Mo7 90.6(2) . . ?
O1 Yb1 Mo7 142.6(2) . . ?
O5 Yb1 Mo7 95.5(2) . . ?
O4 Yb1 Mo7 142.4(2) . . ?
O2 Yb1 Mo7 91.2(3) . . ?
O6 Yb1 Mo7 63.9(3) . . ?
O8 Yb1 Mo7 65.9(2) . . ?
Mo8 Yb1 Mo7 51.38(3) . . ?
Mo2 Yb1 Mo7 109.08(3) . . ?
Mo1 Yb1 Mo7 152.78(3) . . ?
Mo1 O1 Yb1 132.7(5) . . ?
Mo2 O2 Yb1 130.5(5) . . ?
Mo3 O3 Yb1 132.5(5) . . ?
Mo4 O4 Yb1 132.9(5) . . ?
Mo5 O5 Yb1 132.0(5) . . ?
Mo6 O6 Yb1 134.1(6) . . ?
Mo7 O7 Yb1 134.5(5) . . ?
Mo8 O8 Yb1 129.2(5) . . ?
Mo2 O10 Mo1 111.1(6) . . ?
Mo2 O10 Mo9 107.7(5) . . ?
Mo1 O10 Mo9 101.6(4) . . ?
Mo2 O11 Mo10 114.3(6) . . ?
Mo2 O12 Mo3 110.9(5) . . ?
Mo2 O12 Mo11 108.1(5) . . ?
Mo3 O12 Mo11 102.8(4) . . ?
Mo3 O14 Mo4 115.0(5) . . ?
Mo1 O16 Mo4 114.4(5) . . ?
Mo2 O17 Mo12 103.0(5) . . ?
Mo2 O17 Mo1 92.0(4) . . ?
Mo12 O17 Mo1 97.5(4) . . ?
Mo2 O17 Mo3 91.0(4) . . ?
Mo12 O17 Mo3 97.0(4) . . ?
Mo1 O17 Mo3 164.1(6) . . ?
Mo2 O17 Mo4 164.6(5) . . ?
Mo12 O17 Mo4 92.4(4) . . ?
Mo1 O17 Mo4 86.7(4) . . ?
Mo3 O17 Mo4 86.2(3) . . ?
Mo5 O19 Mo6 116.4(5) . . ?
Mo7 O21 Mo6 115.0(5) . . ?
Mo8 O23 Mo7 110.8(5) . . ?
Mo8 O23 Mo15 109.9(5) . . ?
Mo7 O23 Mo15 102.2(4) . . ?
Mo8 O24 Mo16 116.2(5) . . ?
Mo8 O25 Mo5 110.6(5) . . ?
Mo8 O25 Mo13 109.0(4) . . ?
Mo5 O25 Mo13 103.0(4) . . ?
Mo8 O26 Mo14 103.4(4) . . ?
Mo8 O26 Mo5 91.3(3) . . ?
Mo14 O26 Mo5 98.3(4) . . ?
Mo8 O26 Mo7 91.4(4) . . ?
Mo14 O26 Mo7 96.8(3) . . ?
Mo5 O26 Mo7 163.6(5) . . ?
Mo8 O26 Mo6 164.5(5) . . ?
Mo14 O26 Mo6 92.1(4) . . ?
Mo5 O26 Mo6 86.6(3) . . ?
Mo7 O26 Mo6 86.5(3) . . ?
Mo9 O28 Mo10 120.4(6) . . ?
Mo11 O30 Mo10 118.9(6) . . ?
Mo12 O32 Mo11 109.4(5) . . ?
Mo12 O32 Mo3 109.1(4) . . ?
Mo11 O32 Mo3 105.7(4) . . ?
Mo12 O33 Mo4 116.7(5) . . ?
Mo12 O34 Mo9 107.8(5) . . ?
Mo12 O34 Mo1 109.7(5) . . ?
Mo9 O34 Mo1 105.5(4) . . ?
Mo12 O35 Mo2 106.4(5) . . ?
Mo12 O35 Mo9 93.0(4) . . ?
Mo2 O35 Mo9 98.4(4) . . ?
Mo12 O35 Mo11 92.7(4) . . ?
Mo2 O35 Mo11 98.2(4) . . ?
Mo9 O35 Mo11 160.2(6) . . ?
Mo13 O37 Mo14 107.7(6) . . ?
Mo13 O37 Mo5 105.8(5) . . ?
Mo14 O37 Mo5 109.1(4) . . ?
Mo14 O38 Mo6 116.1(5) . . ?
Mo14 O39 Mo15 108.8(5) . . ?
Mo14 O39 Mo7 110.2(5) . . ?
Mo15 O39 Mo7 106.2(5) . . ?
Mo15 O41 Mo16 122.3(6) . . ?
Mo13 O43 Mo16 119.5(5) . . ?
Mo14 O44 Mo8 105.9(5) . . ?
Mo14 O44 Mo13 92.3(4) . . ?
Mo8 O44 Mo13 98.7(4) . . ?
Mo14 O44 Mo15 92.6(4) . . ?
Mo8 O44 Mo15 97.7(4) . . ?
Mo13 O44 Mo15 160.9(5) . . ?
C5 N1 C9 112.8(18) . . ?
C5 N1 C1 113.2(13) . . ?
C9 N1 C1 105.2(12) . . ?
C5 N1 C13 105.5(12) . . ?
C9 N1 C13 111.9(16) . . ?
C1 N1 C13 108.3(15) . . ?
C2 C1 N1 114.2(13) . . ?
C2 C1 H1A 108.7 . . ?
N1 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
N1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 C3 112.1(15) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 112.7(15) . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 118.5(14) . . ?
N1 C5 H5A 107.7 . . ?
C6 C5 H5A 107.7 . . ?
N1 C5 H5B 107.7 . . ?
C6 C5 H5B 107.7 . . ?
H5A C5 H5B 107.1 . . ?
C7 C6 C5 110.5(14) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 111.8(18) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 113.2(15) . . ?
N1 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 116(2) . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C12 C11 C10 105(3) . . ?
C12 C11 H11A 110.7 . . ?
C10 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
C10 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 113.7(14) . . ?
C14 C13 H13A 108.8 . . ?
N1 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
N1 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 110.6(16) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 112(2) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 N2 C17 109.1(18) . . ?
C21 N2 C25 117(2) . . ?
C17 N2 C25 109.6(13) . . ?
C21 N2 C29 105.3(14) . . ?
C17 N2 C29 108.6(15) . . ?
C25 N2 C29 106.9(17) . . ?
N2 C17 C18 116.9(15) . . ?
N2 C17 H17A 108.1 . . ?
C18 C17 H17A 108.1 . . ?
N2 C17 H17B 108.1 . . ?
C18 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C19 C18 C17 110.7(16) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 113(2) . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 109.1(19) . . ?
N2 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
N2 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C23 C22 C21 106(2) . . ?
C23 C22 H22A 110.5 . . ?
C21 C22 H22A 110.5 . . ?
C23 C22 H22B 110.5 . . ?
C21 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
C24 C23 C22 110(2) . . ?
C24 C23 H23A 109.8 . . ?
C22 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 111.7(19) . . ?
C26 C25 H25A 109.3 . . ?
N2 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
N2 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 113(2) . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C28 105(3) . . ?
C26 C27 H27A 110.8 . . ?
C28 C27 H27A 110.8 . . ?
C26 C27 H27B 110.8 . . ?
C28 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 118.6(16) . . ?
C30 C29 H29A 107.7 . . ?
N2 C29 H29A 107.7 . . ?
C30 C29 H29B 107.7 . . ?
N2 C29 H29B 107.7 . . ?
H29A C29 H29B 107.1 . . ?
C31 C30 C29 122(2) . . ?
C31 C30 H30A 106.7 . . ?
C29 C30 H30A 106.7 . . ?
C31 C30 H30B 106.7 . . ?
C29 C30 H30B 106.7 . . ?
H30A C30 H30B 106.6 . . ?
C30 C31 C32 97.4(15) . . ?
C30 C31 H31A 112.3 . . ?
C32 C31 H31A 112.3 . . ?
C30 C31 H31B 112.3 . . ?
C32 C31 H31B 112.3 . . ?
H31A C31 H31B 109.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C41 N3 C45 112.8(17) . . ?
C41 N3 C33 104.4(14) . . ?
C45 N3 C33 112.4(16) . . ?
C41 N3 C37 113.0(17) . . ?
C45 N3 C37 105.6(12) . . ?
C33 N3 C37 108.8(16) . . ?
C34 C33 N3 115.1(15) . . ?
C34 C33 H33A 108.5 . . ?
N3 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
N3 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C35 C34 C33 108(2) . . ?
C35 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
C35 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
C36 C35 C34 113(3) . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 114.6(14) . . ?
C38 C37 H37A 108.6 . . ?
N3 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
N3 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 C39 107.8(16) . . ?
C37 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.5 . . ?
C40 C39 C38 109.5(18) . . ?
C40 C39 H39A 109.8 . . ?
C38 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 113.8(16) . . ?
N3 C41 H41A 108.8 . . ?
C42 C41 H41A 108.8 . . ?
N3 C41 H41B 108.8 . . ?
C42 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 C43 114.1(19) . . ?
C41 C42 H42A 108.7 . . ?
C43 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
C43 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C44 C43 C42 113(3) . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 C46 114.8(15) . . ?
N3 C45 H45A 108.6 . . ?
C46 C45 H45A 108.6 . . ?
N3 C45 H45B 108.6 . . ?
C46 C45 H45B 108.6 . . ?
H45A C45 H45B 107.5 . . ?
C47 C46 C45 110.8(18) . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 111(2) . . ?
C46 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C53 N4 C49 110.0(10) . . ?
C53 N4 C61 108.0(14) . . ?
C49 N4 C61 111.2(13) . . ?
C53 N4 C57 109.7(18) . . ?
C49 N4 C57 106.1(10) . . ?
C61 N4 C57 111.9(16) . . ?
C50 C49 N4 116.7(10) . . ?
C50 C49 H49A 108.1 . . ?
N4 C49 H49A 108.1 . . ?
C50 C49 H49B 108.1 . . ?
N4 C49 H49B 108.1 . . ?
H49A C49 H49B 107.3 . . ?
C51 C50 C49 110(2) . . ?
C51 C50 H50A 109.7 . . ?
C49 C50 H50A 109.7 . . ?
C51 C50 H50B 109.7 . . ?
C49 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C50 C51 C52 117(3) . . ?
C50 C51 H51A 108.0 . . ?
C52 C51 H51A 108.0 . . ?
C50 C51 H51B 108.0 . . ?
C52 C51 H51B 108.0 . . ?
H51A C51 H51B 107.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 C54 118.1(17) . . ?
N4 C53 H53A 107.8 . . ?
C54 C53 H53A 107.8 . . ?
N4 C53 H53B 107.8 . . ?
C54 C53 H53B 107.8 . . ?
H53A C53 H53B 107.1 . . ?
C55 C54 C53 114(2) . . ?
C55 C54 H54A 108.7 . . ?
C53 C54 H54A 108.7 . . ?
C55 C54 H54B 108.7 . . ?
C53 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
C56 C55 C54 108(3) . . ?
C56 C55 H55A 110.0 . . ?
C54 C55 H55A 110.0 . . ?
C56 C55 H55B 110.0 . . ?
C54 C55 H55B 110.0 . . ?
H55A C55 H55B 108.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N4 C57 C58 115.5(16) . . ?
N4 C57 H57A 108.4 . . ?
C58 C57 H57A 108.4 . . ?
N4 C57 H57B 108.4 . . ?
C58 C57 H57B 108.4 . . ?
H57A C57 H57B 107.5 . . ?
C57 C58 C59 102.1(14) . . ?
C57 C58 H58A 111.4 . . ?
C59 C58 H58A 111.4 . . ?
C57 C58 H58B 111.4 . . ?
C59 C58 H58B 111.4 . . ?
H58A C58 H58B 109.2 . . ?
C60 C59 C58 108(2) . . ?
C60 C59 H59A 110.1 . . ?
C58 C59 H59A 110.1 . . ?
C60 C59 H59B 110.1 . . ?
C58 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N4 116.2(18) . . ?
C62 C61 H61A 108.2 . . ?
N4 C61 H61A 108.2 . . ?
C62 C61 H61B 108.2 . . ?
N4 C61 H61B 108.2 . . ?
H61A C61 H61B 107.4 . . ?
C61 C62 C63 110(2) . . ?
C61 C62 H62A 109.7 . . ?
C63 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
C63 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C62 C63 C64 111(3) . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C69 N5 C73 107(2) . . ?
C69 N5 C77 106(3) . . ?
C73 N5 C77 111(3) . . ?
C69 N5 C65 117(3) . . ?
C73 N5 C65 109(3) . . ?
C77 N5 C65 107(2) . . ?
C66 C65 N5 116(2) . . ?
C66 C65 H65A 108.3 . . ?
N5 C65 H65A 108.3 . . ?
C66 C65 H65B 108.3 . . ?
N5 C65 H65B 108.3 . . ?
H65A C65 H65B 107.4 . . ?
C67 C66 C65 112(3) . . ?
C67 C66 H66A 109.1 . . ?
C65 C66 H66A 109.1 . . ?
C67 C66 H66B 109.1 . . ?
C65 C66 H66B 109.1 . . ?
H66A C66 H66B 107.9 . . ?
C66 C67 C68 95.1(14) . . ?
C66 C67 H67A 112.7 . . ?
C68 C67 H67A 112.7 . . ?
C66 C67 H67B 112.7 . . ?
C68 C67 H67B 112.7 . . ?
H67A C67 H67B 110.2 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N5 C69 C70 113(2) . . ?
N5 C69 H69A 109.0 . . ?
C70 C69 H69A 109.0 . . ?
N5 C69 H69B 109.0 . . ?
C70 C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
C71 C70 C69 103(3) . . ?
C71 C70 H70A 111.1 . . ?
C69 C70 H70A 111.1 . . ?
C71 C70 H70B 111.1 . . ?
C69 C70 H70B 111.1 . . ?
H70A C70 H70B 109.1 . . ?
C70 C71 C72 117(3) . . ?
C70 C71 H71A 108.2 . . ?
C72 C71 H71A 108.2 . . ?
C70 C71 H71B 108.2 . . ?
C72 C71 H71B 108.2 . . ?
H71A C71 H71B 107.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N5 C73 C74 106(3) . . ?
N5 C73 H73A 110.5 . . ?
C74 C73 H73A 110.5 . . ?
N5 C73 H73B 110.5 . . ?
C74 C73 H73B 110.5 . . ?
H73A C73 H73B 108.7 . . ?
C73 C74 C75 101(3) . . ?
C73 C74 H74A 111.5 . . ?
C75 C74 H74A 111.5 . . ?
C73 C74 H74B 111.5 . . ?
C75 C74 H74B 111.5 . . ?
H74A C74 H74B 109.3 . . ?
C76 C75 C74 104.0(18) . . ?
C76 C75 H75A 111.0 . . ?
C74 C75 H75A 111.0 . . ?
C76 C75 H75B 111.0 . . ?
C74 C75 H75B 111.0 . . ?
H75A C75 H75B 109.0 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N5 C77 C78 116(3) . . ?
N5 C77 H77A 108.4 . . ?
C78 C77 H77A 108.4 . . ?
N5 C77 H77B 108.4 . . ?
C78 C77 H77B 108.4 . . ?
H77A C77 H77B 107.4 . . ?
C79 C78 C77 117(3) . . ?
C79 C78 H78A 108.0 . . ?
C77 C78 H78A 108.0 . . ?
C79 C78 H78B 108.0 . . ?
C77 C78 H78B 108.0 . . ?
H78A C78 H78B 107.3 . . ?
C78 C79 C80 123(4) . . ?
C78 C79 H79A 106.5 . . ?
C80 C79 H79A 106.5 . . ?
C78 C79 H79B 106.5 . . ?
C80 C79 H79B 106.5 . . ?
H79A C79 H79B 106.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.179
_refine_diff_density_min         -1.930
_refine_diff_density_rms         0.256





_chemical_properties_physical    'Moisture-sensitive, Efflorescent'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_TbMo10
_database_code_depnum_ccdc_archive 'CCDC 1482838'
_audit_update_record             
;
2016-05-31 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;

_chemical_formula_moiety         
'C20 H32 Mo10 N6 O38 Tb, 3(C16 H36 N), 1.5(C H Cl3)'
_chemical_formula_sum            'C69.50 H141.50 Cl4.50 Mo10 N9 O38 Tb'
_chemical_formula_weight         2989.25

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'
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'
Cl Cl 0.1484 0.1585 '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'
Tb Tb -0.1723 4.1537 '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'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.4477(3)
_cell_length_b                   17.8961(4)
_cell_length_c                   20.6994(4)
_cell_angle_alpha                100.0160(10)
_cell_angle_beta                 98.8610(10)
_cell_angle_gamma                116.8410(10)
_cell_volume                     5476.52(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9240
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      2.53

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.05
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_F_000             2974
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5245
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            164098
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.036
_diffrn_reflns_theta_max         30.596
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             33532
_reflns_number_gt                26188
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+83.3322P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         33532
_refine_ls_number_parameters     1237
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1763
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.727
_refine_diff_density_min         -2.207
_refine_diff_density_rms         0.329

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
Tb1 Tb 0.13377(2) 0.34545(2) 0.25419(2) 0.01999(6) Uani 1 1 d . . . . .
Mo1 Mo -0.11132(3) 0.28157(3) 0.19261(3) 0.02285(10) Uani 1 1 d . . . . .
Mo2 Mo 0.00602(3) 0.45482(3) 0.31940(3) 0.02275(10) Uani 1 1 d . . . . .
Mo3 Mo 0.04501(3) 0.34107(4) 0.41096(3) 0.02274(10) Uani 1 1 d . . . . .
Mo4 Mo -0.07174(3) 0.16681(3) 0.28429(3) 0.02278(10) Uani 1 1 d . . . . .
Mo5 Mo -0.17102(3) 0.28154(4) 0.34292(3) 0.02485(11) Uani 1 1 d . . . . .
Mo6 Mo 0.26709(4) 0.45862(4) 0.13756(3) 0.02318(10) Uani 1 1 d . . . . .
Mo7 Mo 0.38324(3) 0.50418(3) 0.29118(3) 0.02275(10) Uani 1 1 d . . . . .
Mo8 Mo 0.33093(3) 0.30202(4) 0.26931(3) 0.02378(10) Uani 1 1 d . . . . .
Mo9 Mo 0.21557(4) 0.25651(4) 0.11569(3) 0.02474(11) Uani 1 1 d . . . . .
Mo10 Mo 0.43592(4) 0.40864(4) 0.16032(3) 0.02469(11) Uani 1 1 d . . . . .
Cl1 Cl 0.1980(4) 0.8890(4) 0.4837(3) 0.143(2) Uani 1 1 d . . . . .
Cl2 Cl 0.0199(4) 0.8486(7) 0.4640(4) 0.210(4) Uani 1 1 d . . . . .
Cl3 Cl 0.1478(7) 0.9868(5) 0.5747(4) 0.200(4) Uani 1 1 d . . . . .
Cl4 Cl 0.7862(10) 0.8212(7) 0.2982(5) 0.143(5) Uani 0.5 1 d . . P . .
Cl5 Cl 0.6583(8) 0.8254(10) 0.2127(14) 0.260(13) Uani 0.5 1 d . . P . .
Cl6 Cl 0.7665(12) 0.7724(13) 0.1692(8) 0.202(7) Uani 0.5 1 d . . P . .
O1 O -0.0074(3) 0.3038(3) 0.1797(2) 0.0244(8) Uani 1 1 d . . . . .
O2 O 0.0952(3) 0.4548(3) 0.2903(2) 0.0252(8) Uani 1 1 d . . . . .
O3 O 0.1290(3) 0.3549(3) 0.3698(2) 0.0251(8) Uani 1 1 d . . . . .
O4 O 0.0276(3) 0.2059(3) 0.2597(2) 0.0234(8) Uani 1 1 d . . . . .
O5 O -0.1798(3) 0.2563(4) 0.1150(3) 0.0353(11) Uani 1 1 d . . . . .
O6 O -0.0784(3) 0.4006(3) 0.2322(2) 0.0283(9) Uani 1 1 d . . . . .
O7 O 0.0258(4) 0.5594(3) 0.3348(3) 0.0348(11) Uani 1 1 d . . . . .
O8 O 0.0470(3) 0.4477(3) 0.4085(2) 0.0271(9) Uani 1 1 d . . . . .
O9 O 0.0911(4) 0.3600(4) 0.4950(2) 0.0352(11) Uani 1 1 d . . . . .
O10 O -0.0177(3) 0.2153(3) 0.3797(2) 0.0280(9) Uani 1 1 d . . . . .
O11 O -0.1118(4) 0.0576(3) 0.2727(3) 0.0343(11) Uani 1 1 d . . . . .
O12 O -0.1417(3) 0.1689(3) 0.2040(2) 0.0291(9) Uani 1 1 d . . . . .
O13 O -0.0556(3) 0.3059(3) 0.3094(2) 0.0193(7) Uani 1 1 d . . . . .
O14 O -0.2209(3) 0.2611(3) 0.2429(2) 0.0281(9) Uani 1 1 d . . . . .
O15 O -0.1194(3) 0.4091(3) 0.3523(2) 0.0286(9) Uani 1 1 d . . . . .
O16 O -0.0880(3) 0.3096(3) 0.4320(2) 0.0283(9) Uani 1 1 d . . . . .
O17 O -0.1906(3) 0.1591(3) 0.3207(3) 0.0299(10) Uani 1 1 d . . . . .
O18 O 0.1783(3) 0.4292(3) 0.1753(2) 0.0247(8) Uani 1 1 d . . . . .
O19 O 0.2797(3) 0.4678(3) 0.3093(2) 0.0245(8) Uani 1 1 d . . . . .
O20 O 0.2340(3) 0.2915(3) 0.2902(2) 0.0261(9) Uani 1 1 d . . . . .
O21 O 0.1338(3) 0.2529(3) 0.1564(2) 0.0253(8) Uani 1 1 d . . . . .
O22 O 0.2541(4) 0.5188(4) 0.0862(3) 0.0368(11) Uani 1 1 d . . . . .
O23 O 0.3538(3) 0.5463(3) 0.2173(2) 0.0282(9) Uani 1 1 d . . . . .
O24 O 0.4566(3) 0.5984(3) 0.3525(3) 0.0353(11) Uani 1 1 d . . . . .
O25 O 0.4076(3) 0.4203(3) 0.3219(2) 0.0270(9) Uani 1 1 d . . . . .
O26 O 0.3660(4) 0.2472(4) 0.3149(3) 0.0378(11) Uani 1 1 d . . . . .
O27 O 0.2733(3) 0.2207(3) 0.1807(3) 0.0299(9) Uani 1 1 d . . . . .
O28 O 0.1633(4) 0.1673(4) 0.0468(3) 0.0406(12) Uani 1 1 d . . . . .
O29 O 0.2205(3) 0.3457(3) 0.0757(2) 0.0285(9) Uani 1 1 d . . . . .
O30 O 0.3218(3) 0.3843(3) 0.1964(2) 0.0186(7) Uani 1 1 d . . . . .
O31 O 0.3919(3) 0.4738(3) 0.1095(2) 0.0287(9) Uani 1 1 d . . . . .
O32 O 0.4910(3) 0.5158(3) 0.2400(2) 0.0283(9) Uani 1 1 d . . . . .
O33 O 0.4496(3) 0.3401(3) 0.2222(2) 0.0281(9) Uani 1 1 d . . . . .
O34 O 0.3459(3) 0.2984(3) 0.0875(2) 0.0292(9) Uani 1 1 d . . . . .
O35 O -0.6951(7) -0.0555(6) 0.3736(6) 0.111(4) Uani 1 1 d . . . . .
O36 O -0.6021(9) -0.0885(6) 0.4224(6) 0.114(4) Uani 1 1 d . . . . .
O37 O 0.6420(7) 0.1399(6) -0.0312(5) 0.078(2) Uani 1 1 d . . . . .
O38 O 0.7524(6) 0.2458(6) -0.0497(4) 0.067(2) Uani 1 1 d . . . . .
N1 N -0.2710(4) 0.2662(4) 0.3652(3) 0.0337(12) Uani 1 1 d . . . . .
N2 N -0.3419(4) 0.2640(5) 0.3703(4) 0.0409(15) Uani 1 1 d . . . . .
N3 N -0.6188(8) -0.0384(6) 0.3981(5) 0.079(3) Uani 1 1 d . . . . .
N4 N 0.5316(4) 0.4317(4) 0.1295(3) 0.0305(11) Uani 1 1 d . . . . .
N5 N 0.6007(4) 0.4559(4) 0.1084(4) 0.0372(14) Uani 1 1 d . . . . .
N6 N 0.6869(6) 0.2171(7) -0.0258(4) 0.058(2) Uani 1 1 d . . . . .
N7 N 0.2140(5) 0.6964(4) 0.2404(4) 0.0385(14) Uani 1 1 d . . . . .
N8 N 0.2851(5) 0.2851(5) 0.5112(4) 0.0469(16) Uani 1 1 d . . . . .
N9 N -0.1552(5) 0.0666(4) -0.0018(3) 0.0401(15) Uani 1 1 d . . . . .
C1 C -0.2894(6) 0.2787(8) 0.2153(5) 0.061(3) Uani 1 1 d . . . . .
H1A H -0.3354 0.2607 0.2401 0.091 Uiso 1 1 calc R U . . .
H1B H -0.3161 0.2463 0.1671 0.091 Uiso 1 1 calc R U . . .
H1C H -0.2638 0.3413 0.2198 0.091 Uiso 1 1 calc R U . . .
C2 C -0.1413(8) 0.4655(7) 0.3912(7) 0.072(4) Uani 1 1 d . . . . .
H2A H -0.2058 0.4363 0.3857 0.108 Uiso 1 1 calc R U . . .
H2B H -0.1231 0.5183 0.3758 0.108 Uiso 1 1 calc R U . . .
H2C H -0.1104 0.4812 0.4393 0.108 Uiso 1 1 calc R U . . .
C3 C -0.0952(7) 0.3402(8) 0.4980(5) 0.057(3) Uani 1 1 d . . . . .
H3A H -0.0782 0.4019 0.5068 0.085 Uiso 1 1 calc R U . . .
H3B H -0.0556 0.3329 0.5323 0.085 Uiso 1 1 calc R U . . .
H3C H -0.1569 0.3066 0.5003 0.085 Uiso 1 1 calc R U . . .
C4 C -0.2752(5) 0.0850(6) 0.2876(5) 0.049(2) Uani 1 1 d . . . . .
H4A H -0.3193 0.0872 0.3108 0.074 Uiso 1 1 calc R U . . .
H4B H -0.2720 0.0320 0.2890 0.074 Uiso 1 1 calc R U . . .
H4C H -0.2927 0.0845 0.2401 0.074 Uiso 1 1 calc R U . . .
C5 C 0.4277(7) 0.5181(8) 0.0632(5) 0.058(3) Uani 1 1 d . . . . .
H5A H 0.4848 0.5205 0.0626 0.087 Uiso 1 1 calc R U . . .
H5B H 0.4371 0.5775 0.0766 0.087 Uiso 1 1 calc R U . . .
H5C H 0.3865 0.4876 0.0177 0.087 Uiso 1 1 calc R U . . .
C6 C 0.5496(5) 0.6002(5) 0.2337(5) 0.0439(18) Uani 1 1 d . . . . .
H6A H 0.5950 0.5972 0.2125 0.066 Uiso 1 1 calc R U . . .
H6B H 0.5785 0.6421 0.2788 0.066 Uiso 1 1 calc R U . . .
H6C H 0.5152 0.6190 0.2053 0.066 Uiso 1 1 calc R U . . .
C7 C 0.5285(6) 0.3398(8) 0.2495(5) 0.058(3) Uani 1 1 d . . . . .
H7A H 0.5705 0.3618 0.2221 0.087 Uiso 1 1 calc R U . . .
H7B H 0.5147 0.2802 0.2491 0.087 Uiso 1 1 calc R U . . .
H7C H 0.5552 0.3773 0.2964 0.087 Uiso 1 1 calc R U . . .
C8 C 0.3445(6) 0.2865(6) 0.0178(4) 0.0451(19) Uani 1 1 d . . . . .
H8A H 0.3083 0.3088 -0.0038 0.068 Uiso 1 1 calc R U . . .
H8B H 0.3187 0.2243 -0.0045 0.068 Uiso 1 1 calc R U . . .
H8C H 0.4054 0.3182 0.0136 0.068 Uiso 1 1 calc R U . . .
C9 C -0.4076(5) 0.1904(5) 0.3827(4) 0.0373(15) Uani 1 1 d . . . . .
C10 C -0.4954(5) 0.1771(6) 0.3666(4) 0.0398(17) Uani 1 1 d . . . . .
H10 H -0.5072 0.2192 0.3520 0.048 Uiso 1 1 calc R U . . .
C11 C -0.3906(6) 0.1300(6) 0.4076(5) 0.0450(18) Uani 1 1 d . . . . .
H11 H -0.3314 0.1397 0.4201 0.054 Uiso 1 1 calc R U . . .
C12 C -0.5636(6) 0.1017(6) 0.3726(5) 0.049(2) Uani 1 1 d . . . . .
H12 H -0.6232 0.0912 0.3613 0.058 Uiso 1 1 calc R U . . .
C13 C -0.4603(7) 0.0562(6) 0.4140(5) 0.054(2) Uani 1 1 d . . . . .
H13 H -0.4493 0.0154 0.4316 0.064 Uiso 1 1 calc R U . . .
C14 C -0.5456(7) 0.0420(6) 0.3948(5) 0.054(2) Uani 1 1 d . . . . .
C15 C 0.6197(5) 0.3931(5) 0.0771(4) 0.0324(14) Uani 1 1 d . . . . .
C16 C 0.5680(5) 0.3034(6) 0.0685(4) 0.0423(18) Uani 1 1 d . . . . .
H16 H 0.5167 0.2821 0.0854 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6956(6) 0.4228(6) 0.0525(5) 0.0452(19) Uani 1 1 d . . . . .
H17 H 0.7324 0.4836 0.0596 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5908(6) 0.2464(6) 0.0361(5) 0.0450(18) Uani 1 1 d . . . . .
H18 H 0.5561 0.1857 0.0306 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7177(6) 0.3654(7) 0.0181(5) 0.046(2) Uani 1 1 d . . . . .
H19 H 0.7678 0.3857 -0.0002 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6656(6) 0.2785(6) 0.0110(4) 0.0434(19) Uani 1 1 d . . . . .
C21 C 0.1757(8) 0.7568(7) 0.2323(7) 0.065(3) Uani 1 1 d . . . . .
H21A H 0.2225 0.8166 0.2586 0.078 Uiso 1 1 calc R U . . .
H21B H 0.1652 0.7563 0.1838 0.078 Uiso 1 1 calc R U . . .
C22 C 0.0932(11) 0.7411(11) 0.2521(8) 0.090(5) Uani 1 1 d . . . . .
H22A H 0.0428 0.6869 0.2202 0.108 Uiso 1 1 calc R U . . .
H22B H 0.0986 0.7322 0.2981 0.108 Uiso 1 1 calc R U . . .
C23 C 0.0734(10) 0.8120(10) 0.2525(8) 0.090(5) Uani 1 1 d . . . . .
H23A H 0.0708 0.8225 0.2070 0.108 Uiso 1 1 calc R U . . .
H23B H 0.1230 0.8655 0.2857 0.108 Uiso 1 1 calc R U . . .
C24 C -0.0108(18) 0.797(2) 0.2696(12) 0.180(13) Uani 1 1 d . . . . .
H24A H -0.0556 0.7353 0.2508 0.270 Uiso 1 1 calc R U . . .
H24B H -0.0322 0.8324 0.2501 0.270 Uiso 1 1 calc R U . . .
H24C H -0.0003 0.8134 0.3191 0.270 Uiso 1 1 calc R U . . .
C25 C 0.2879(8) 0.7154(8) 0.2087(6) 0.063(3) Uani 1 1 d . . . . .
H25A H 0.2644 0.7044 0.1593 0.076 Uiso 1 1 calc R U . . .
H25B H 0.3094 0.6737 0.2143 0.076 Uiso 1 1 calc R U . . .
C26 C 0.3647(9) 0.8042(10) 0.2348(8) 0.096(5) Uani 1 1 d . . . . .
H26A H 0.3866 0.8172 0.2846 0.115 Uiso 1 1 calc R U . . .
H26B H 0.3448 0.8462 0.2261 0.115 Uiso 1 1 calc R U . . .
C27 C 0.4409(10) 0.8170(15) 0.2026(9) 0.130(8) Uani 1 1 d . U . . .
H27A H 0.4714 0.7869 0.2206 0.156 Uiso 1 1 calc R U . . .
H27B H 0.4172 0.7914 0.1527 0.156 Uiso 1 1 calc R U . . .
C28 C 0.5062(17) 0.9128(19) 0.2183(15) 0.203(12) Uani 1 1 d . U . . .
H28A H 0.4760 0.9422 0.1999 0.305 Uiso 1 1 calc R U . . .
H28B H 0.5552 0.9205 0.1976 0.305 Uiso 1 1 calc R U . . .
H28C H 0.5299 0.9379 0.2677 0.305 Uiso 1 1 calc R U . . .
C29 C 0.2410(7) 0.7084(6) 0.3175(5) 0.055(2) Uani 1 1 d . . . . .
H29A H 0.2733 0.7715 0.3411 0.067 Uiso 1 1 calc R U . . .
H29B H 0.1861 0.6815 0.3330 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2970(8) 0.6708(8) 0.3385(7) 0.069(3) Uani 1 1 d . . . . .
H30A H 0.3527 0.6993 0.3245 0.083 Uiso 1 1 calc R U . . .
H30B H 0.2656 0.6082 0.3134 0.083 Uiso 1 1 calc R U . . .
C31 C 0.3219(10) 0.6789(10) 0.4151(8) 0.087(4) Uani 1 1 d . . . . .
H31A H 0.3759 0.6732 0.4260 0.104 Uiso 1 1 calc R U . . .
H31B H 0.3369 0.7379 0.4410 0.104 Uiso 1 1 calc R U . . .
C32 C 0.2557(10) 0.6181(11) 0.4367(8) 0.094(5) Uani 1 1 d . . . . .
H32A H 0.2002 0.6193 0.4222 0.141 Uiso 1 1 calc R U . . .
H32B H 0.2735 0.6319 0.4864 0.141 Uiso 1 1 calc R U . . .
H32C H 0.2466 0.5599 0.4167 0.141 Uiso 1 1 calc R U . . .
C33 C 0.1388(8) 0.6009(7) 0.2073(6) 0.064(3) Uani 1 1 d . . . . .
H33A H 0.1630 0.5623 0.2168 0.077 Uiso 1 1 calc R U . . .
H33B H 0.0909 0.5900 0.2307 0.077 Uiso 1 1 calc R U . . .
C34 C 0.0987(8) 0.5745(7) 0.1350(7) 0.074(4) Uani 1 1 d . . . . .
H34A H 0.1447 0.5773 0.1114 0.088 Uiso 1 1 calc R U . . .
H34B H 0.0824 0.6182 0.1246 0.088 Uiso 1 1 calc R U . . .
C35 C 0.0208(12) 0.4892(10) 0.1057(11) 0.132(8) Uani 1 1 d . U . . .
H35A H 0.0225 0.4680 0.0588 0.159 Uiso 1 1 calc R U . . .
H35B H 0.0283 0.4502 0.1314 0.159 Uiso 1 1 calc R U . . .
C36 C -0.0587(18) 0.477(2) 0.102(2) 0.26(2) Uani 1 1 d . U . . .
H36A H -0.0576 0.5167 0.1420 0.391 Uiso 1 1 calc R U . . .
H36B H -0.0986 0.4169 0.1007 0.391 Uiso 1 1 calc R U . . .
H36C H -0.0801 0.4897 0.0608 0.391 Uiso 1 1 calc R U . . .
C37 C 0.3559(6) 0.3722(6) 0.5073(5) 0.0451(18) Uani 1 1 d . . . . .
H37A H 0.3943 0.3619 0.4805 0.054 Uiso 1 1 calc R U . . .
H37B H 0.3938 0.4075 0.5539 0.054 Uiso 1 1 calc R U . . .
C38 C 0.3197(6) 0.4244(6) 0.4756(4) 0.0458(19) Uani 1 1 d . . . . .
H38A H 0.2733 0.4265 0.4968 0.055 Uiso 1 1 calc R U . . .
H38B H 0.2920 0.3955 0.4264 0.055 Uiso 1 1 calc R U . . .
C39 C 0.3945(6) 0.5173(6) 0.4859(5) 0.0478(19) Uani 1 1 d . . . . .
H39A H 0.4456 0.5145 0.4729 0.057 Uiso 1 1 calc R U . . .
H39B H 0.3734 0.5446 0.4552 0.057 Uiso 1 1 calc R U . . .
C40 C 0.4263(8) 0.5744(8) 0.5583(5) 0.064(3) Uani 1 1 d . . . . .
H40A H 0.3752 0.5731 0.5733 0.097 Uiso 1 1 calc R U . . .
H40B H 0.4686 0.6344 0.5601 0.097 Uiso 1 1 calc R U . . .
H40C H 0.4555 0.5527 0.5882 0.097 Uiso 1 1 calc R U . . .
C41 C 0.2226(6) 0.2932(7) 0.5505(5) 0.053(2) Uani 1 1 d . . . . .
H41A H 0.1874 0.2367 0.5599 0.063 Uiso 1 1 calc R U . . .
H41B H 0.1804 0.3045 0.5216 0.063 Uiso 1 1 calc R U . . .
C42 C 0.2670(9) 0.3649(9) 0.6182(6) 0.067(3) Uani 1 1 d . . . . .
H42A H 0.3124 0.3571 0.6467 0.081 Uiso 1 1 calc R U . . .
H42B H 0.2971 0.4227 0.6096 0.081 Uiso 1 1 calc R U . . .
C43 C 0.1967(9) 0.3601(9) 0.6550(6) 0.072(3) Uani 1 1 d . . . . .
H43A H 0.1692 0.3031 0.6653 0.087 Uiso 1 1 calc R U . . .
H43B H 0.1493 0.3634 0.6245 0.087 Uiso 1 1 calc R U . . .
C44 C 0.2335(12) 0.4324(14) 0.7210(7) 0.113(7) Uani 1 1 d . . . . .
H44A H 0.2748 0.4251 0.7537 0.170 Uiso 1 1 calc R U . . .
H44B H 0.1843 0.4295 0.7398 0.170 Uiso 1 1 calc R U . . .
H44C H 0.2651 0.4890 0.7119 0.170 Uiso 1 1 calc R U . . .
C45 C 0.3307(7) 0.2412(7) 0.5459(5) 0.054(2) Uani 1 1 d . . . . .
H45A H 0.3629 0.2779 0.5932 0.064 Uiso 1 1 calc R U . . .
H45B H 0.2836 0.1847 0.5483 0.064 Uiso 1 1 calc R U . . .
C46 C 0.3952(7) 0.2243(8) 0.5140(5) 0.058(2) Uani 1 1 d . . . . .
H46A H 0.4509 0.2799 0.5224 0.069 Uiso 1 1 calc R U . . .
H46B H 0.3692 0.1995 0.4642 0.069 Uiso 1 1 calc R U . . .
C47 C 0.4164(12) 0.1609(12) 0.5434(7) 0.096(5) Uani 1 1 d . . . . .
H47A H 0.3655 0.1017 0.5208 0.115 Uiso 1 1 calc R U . . .
H47B H 0.4684 0.1628 0.5287 0.115 Uiso 1 1 calc R U . . .
C48 C 0.4339(14) 0.1685(15) 0.6116(11) 0.132(8) Uani 1 1 d . . . . .
H48A H 0.4864 0.2252 0.6358 0.197 Uiso 1 1 calc R U . . .
H48B H 0.4455 0.1219 0.6200 0.197 Uiso 1 1 calc R U . . .
H48C H 0.3826 0.1641 0.6278 0.197 Uiso 1 1 calc R U . . .
C49 C 0.2311(6) 0.2287(7) 0.4388(5) 0.050(2) Uani 1 1 d . . . . .
H49A H 0.2016 0.2579 0.4177 0.060 Uiso 1 1 calc R U . . .
H49B H 0.2729 0.2260 0.4123 0.060 Uiso 1 1 calc R U . . .
C50 C 0.1615(8) 0.1374(8) 0.4322(6) 0.073(3) Uani 1 1 d . . . . .
H50A H 0.1181 0.1388 0.4573 0.088 Uiso 1 1 calc R U . . .
H50B H 0.1899 0.1070 0.4526 0.088 Uiso 1 1 calc R U . . .
C51 C 0.1129(8) 0.0875(9) 0.3577(8) 0.078(4) Uani 1 1 d . . . . .
H51A H 0.0973 0.1248 0.3348 0.093 Uiso 0.5 1 calc R U P A 1
H51B H 0.0566 0.0353 0.3554 0.093 Uiso 0.5 1 calc R U P A 1
H51C H 0.0819 0.1168 0.3389 0.093 Uiso 0.5 1 calc R U P B 2
H51D H 0.1579 0.0917 0.3325 0.093 Uiso 0.5 1 calc R U P B 2
C52A C 0.168(2) 0.0585(16) 0.3188(19) 0.132(12) Uani 0.65 1 d . . P C 1
H52A H 0.2217 0.1100 0.3179 0.198 Uiso 0.65 1 calc R U P C 1
H52B H 0.1322 0.0244 0.2721 0.198 Uiso 0.65 1 calc R U P C 1
H52C H 0.1850 0.0226 0.3417 0.198 Uiso 0.65 1 calc R U P C 1
C52B C 0.054(3) 0.004(3) 0.346(3) 0.12(2) Uani 0.35 1 d . . P C 2
H52D H 0.0777 -0.0228 0.3744 0.178 Uiso 0.35 1 calc R U P C 2
H52E H 0.0406 -0.0264 0.2976 0.178 Uiso 0.35 1 calc R U P C 2
H52F H -0.0015 -0.0016 0.3557 0.178 Uiso 0.35 1 calc R U P C 2
C53 C -0.2262(6) 0.0559(5) 0.0353(5) 0.0439(18) Uani 1 1 d . . . . .
H53A H -0.2616 0.0806 0.0153 0.053 Uiso 1 1 calc R U . . .
H53B H -0.1967 0.0903 0.0835 0.053 Uiso 1 1 calc R U . . .
C54 C -0.2894(8) -0.0374(7) 0.0332(6) 0.066(3) Uani 1 1 d . . . . .
H54A H -0.2550 -0.0669 0.0445 0.080 Uiso 1 1 calc R U . . .
H54B H -0.3296 -0.0695 -0.0131 0.080 Uiso 1 1 calc R U . . .
C55 C -0.3443(10) -0.0382(10) 0.0843(9) 0.093(5) Uani 1 1 d . . . . .
H55A H -0.3871 -0.0997 0.0802 0.112 Uiso 1 1 calc R U . . .
H55B H -0.3035 -0.0132 0.1307 0.112 Uiso 1 1 calc R U . . .
C56 C -0.3951(12) 0.0096(15) 0.0779(11) 0.127(7) Uani 1 1 d . . . . .
H56A H -0.3534 0.0721 0.0885 0.190 Uiso 1 1 calc R U . . .
H56B H -0.4326 -0.0008 0.1097 0.190 Uiso 1 1 calc R U . . .
H56C H -0.4328 -0.0112 0.0313 0.190 Uiso 1 1 calc R U . . .
C57 C -0.0956(6) 0.0335(6) 0.0288(4) 0.0446(19) Uani 1 1 d . . . . .
H57A H -0.1304 -0.0309 0.0172 0.054 Uiso 1 1 calc R U . . .
H57B H -0.0457 0.0487 0.0072 0.054 Uiso 1 1 calc R U . . .
C58 C -0.0572(6) 0.0685(6) 0.1051(4) 0.0421(17) Uani 1 1 d . . . . .
H58A H -0.1065 0.0506 0.1275 0.051 Uiso 1 1 calc R U . . .
H58B H -0.0240 0.1330 0.1176 0.051 Uiso 1 1 calc R U . . .
C59 C 0.0052(7) 0.0354(7) 0.1310(6) 0.057(2) Uani 1 1 d . . . . .
H59A H 0.0428 0.0368 0.0994 0.068 Uiso 1 1 calc R U . . .
H59B H 0.0450 0.0746 0.1761 0.068 Uiso 1 1 calc R U . . .
C60 C -0.0436(12) -0.0531(10) 0.1366(8) 0.096(5) Uani 1 1 d . . . . .
H60A H -0.0910 -0.0582 0.1585 0.144 Uiso 1 1 calc R U . . .
H60B H -0.0027 -0.0663 0.1640 0.144 Uiso 1 1 calc R U . . .
H60C H -0.0698 -0.0942 0.0911 0.144 Uiso 1 1 calc R U . . .
C61 C -0.1955(7) 0.0148(6) -0.0757(4) 0.050(2) Uani 1 1 d . . . . .
H61A H -0.1466 0.0190 -0.0963 0.060 Uiso 1 1 calc R U . . .
H61B H -0.2330 -0.0472 -0.0779 0.060 Uiso 1 1 calc R U . . .
C62 C -0.2512(9) 0.0418(9) -0.1186(5) 0.072(4) Uani 1 1 d . . . . .
H62A H -0.2116 0.0972 -0.1276 0.087 Uiso 1 1 calc R U . . .
H62B H -0.2907 0.0522 -0.0931 0.087 Uiso 1 1 calc R U . . .
C63 C -0.3078(12) -0.0273(11) -0.1860(7) 0.096(5) Uani 1 1 d . . . . .
H63A H -0.3246 -0.0005 -0.2197 0.116 Uiso 1 1 calc R U . . .
H63B H -0.2735 -0.0535 -0.2042 0.116 Uiso 1 1 calc R U . . .
C64 C -0.3894(17) -0.0959(15) -0.1743(11) 0.158(10) Uani 1 1 d . . . . .
H64A H -0.3744 -0.1050 -0.1298 0.236 Uiso 1 1 calc R U . . .
H64B H -0.4132 -0.1504 -0.2100 0.236 Uiso 1 1 calc R U . . .
H64C H -0.4343 -0.0771 -0.1753 0.236 Uiso 1 1 calc R U . . .
C65 C -0.1015(6) 0.1634(6) 0.0051(4) 0.0435(18) Uani 1 1 d . . . . .
H65A H -0.1434 0.1833 -0.0116 0.052 Uiso 1 1 calc R U . . .
H65B H -0.0740 0.1943 0.0541 0.052 Uiso 1 1 calc R U . . .
C66 C -0.0287(7) 0.1916(8) -0.0314(5) 0.057(2) Uani 1 1 d . . . . .
H66A H 0.0159 0.1754 -0.0136 0.068 Uiso 1 1 calc R U . . .
H66B H -0.0546 0.1613 -0.0806 0.068 Uiso 1 1 calc R U . . .
C67 C 0.0156(8) 0.2882(8) -0.0213(7) 0.076(4) Uani 1 1 d . . . . .
H67A H 0.0437 0.3180 0.0278 0.091 Uiso 1 1 calc R U . . .
H67B H -0.0303 0.3042 -0.0363 0.091 Uiso 1 1 calc R U . . .
C68 C 0.0862(9) 0.3207(13) -0.0601(8) 0.117(7) Uani 1 1 d . . . . .
H68A H 0.1307 0.3031 -0.0470 0.176 Uiso 1 1 calc R U . . .
H68B H 0.1154 0.3844 -0.0492 0.176 Uiso 1 1 calc R U . . .
H68C H 0.0581 0.2956 -0.1091 0.176 Uiso 1 1 calc R U . . .
C69 C 0.1154(10) 0.8834(11) 0.5228(7) 0.094(5) Uani 1 1 d . . . . .
H69 H 0.1058 0.8419 0.5513 0.113 Uiso 1 1 calc R U . . .
C70 C 0.7652(17) 0.8449(15) 0.2319(14) 0.072(6) Uani 0.5 1 d . . P . .
H70 H 0.8087 0.9062 0.2342 0.087 Uiso 0.5 1 calc R U P . .


_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
Tb1 O4 2.380(4) . ?
Tb1 O21 2.382(4) . ?
Tb1 O2 2.383(4) . ?
Tb1 O3 2.388(4) . ?
Tb1 O18 2.389(4) . ?
Tb1 O1 2.402(4) . ?
Tb1 O19 2.404(4) . ?
Tb1 O20 2.432(4) . ?
Mo1 O5 1.697(5) . ?
Mo1 O1 1.748(4) . ?
Mo1 O12 1.908(5) . ?
Mo1 O6 1.919(5) . ?
Mo1 O14 2.233(4) . ?
Mo1 O13 2.347(4) . ?
Mo2 O7 1.701(5) . ?
Mo2 O2 1.753(4) . ?
Mo2 O6 1.910(5) . ?
Mo2 O8 1.921(5) . ?
Mo2 O15 2.227(4) . ?
Mo2 O13 2.335(4) . ?
Mo3 O9 1.704(5) . ?
Mo3 O3 1.750(4) . ?
Mo3 O8 1.903(5) . ?
Mo3 O10 1.931(5) . ?
Mo3 O16 2.261(4) . ?
Mo3 O13 2.302(4) . ?
Mo4 O11 1.707(5) . ?
Mo4 O4 1.747(4) . ?
Mo4 O10 1.907(5) . ?
Mo4 O12 1.922(5) . ?
Mo4 O17 2.268(4) . ?
Mo4 O13 2.328(4) . ?
Mo5 N1 1.786(5) . ?
Mo5 O16 1.987(5) . ?
Mo5 O15 1.999(5) . ?
Mo5 O17 2.014(5) . ?
Mo5 O14 2.017(5) . ?
Mo5 O13 2.113(4) . ?
Mo6 O22 1.699(5) . ?
Mo6 O18 1.751(4) . ?
Mo6 O23 1.914(5) . ?
Mo6 O29 1.919(5) . ?
Mo6 O31 2.250(4) . ?
Mo6 O30 2.349(4) . ?
Mo7 O24 1.703(5) . ?
Mo7 O19 1.749(4) . ?
Mo7 O25 1.914(5) . ?
Mo7 O23 1.917(5) . ?
Mo7 O32 2.245(4) . ?
Mo7 O30 2.326(4) . ?
Mo8 O26 1.707(5) . ?
Mo8 O20 1.747(4) . ?
Mo8 O25 1.910(5) . ?
Mo8 O27 1.917(5) . ?
Mo8 O33 2.298(4) . ?
Mo8 O30 2.320(4) . ?
Mo9 O28 1.705(5) . ?
Mo9 O21 1.749(4) . ?
Mo9 O29 1.896(5) . ?
Mo9 O27 1.923(5) . ?
Mo9 O34 2.258(5) . ?
Mo9 O30 2.313(4) . ?
Mo10 N4 1.779(5) . ?
Mo10 O33 1.979(5) . ?
Mo10 O31 2.009(5) . ?
Mo10 O32 2.018(5) . ?
Mo10 O34 2.018(5) . ?
Mo10 O30 2.121(4) . ?
Cl1 C69 1.732(15) . ?
Cl2 C69 1.679(17) . ?
Cl3 C69 1.754(19) . ?
Cl4 C70 1.54(3) . ?
Cl5 C70 1.70(3) . ?
Cl6 C70 1.68(3) . ?
O14 C1 1.432(9) . ?
O15 C2 1.405(10) . ?
O16 C3 1.427(9) . ?
O17 C4 1.419(9) . ?
O31 C5 1.394(9) . ?
O32 C6 1.435(9) . ?
O33 C7 1.408(9) . ?
O34 C8 1.414(8) . ?
O35 N3 1.221(17) . ?
O36 N3 1.221(17) . ?
O37 N6 1.215(13) . ?
O38 N6 1.244(11) . ?
N1 N2 1.241(8) . ?
N2 C9 1.398(10) . ?
N3 C14 1.452(12) . ?
N4 N5 1.260(7) . ?
N5 C15 1.394(9) . ?
N6 C20 1.447(11) . ?
N7 C25 1.467(12) . ?
N7 C21 1.525(13) . ?
N7 C29 1.541(13) . ?
N7 C33 1.550(12) . ?
N8 C41 1.501(11) . ?
N8 C37 1.515(12) . ?
N8 C49 1.527(12) . ?
N8 C45 1.533(12) . ?
N9 C61 1.511(10) . ?
N9 C53 1.514(11) . ?
N9 C65 1.519(11) . ?
N9 C57 1.522(10) . ?
C9 C11 1.401(12) . ?
C9 C10 1.415(10) . ?
C10 C12 1.381(12) . ?
C11 C13 1.378(13) . ?
C12 C14 1.372(15) . ?
C13 C14 1.371(15) . ?
C15 C17 1.399(10) . ?
C15 C16 1.403(12) . ?
C16 C18 1.363(11) . ?
C17 C19 1.379(11) . ?
C18 C20 1.391(12) . ?
C19 C20 1.367(14) . ?
C21 C22 1.474(18) . ?
C22 C23 1.456(17) . ?
C23 C24 1.48(3) . ?
C25 C26 1.472(17) . ?
C26 C27 1.52(2) . ?
C27 C28 1.51(3) . ?
C29 C30 1.470(15) . ?
C30 C31 1.541(18) . ?
C31 C32 1.38(2) . ?
C33 C34 1.444(17) . ?
C34 C35 1.448(19) . ?
C35 C36 1.29(3) . ?
C37 C38 1.525(12) . ?
C38 C39 1.531(13) . ?
C39 C40 1.515(14) . ?
C41 C42 1.533(15) . ?
C42 C43 1.520(16) . ?
C43 C44 1.521(19) . ?
C45 C46 1.502(13) . ?
C46 C47 1.532(17) . ?
C47 C48 1.36(2) . ?
C49 C50 1.497(15) . ?
C50 C51 1.526(18) . ?
C51 C52B 1.33(5) . ?
C51 C52A 1.54(3) . ?
C53 C54 1.518(14) . ?
C54 C55 1.530(19) . ?
C55 C56 1.49(2) . ?
C57 C58 1.512(11) . ?
C58 C59 1.528(12) . ?
C59 C60 1.456(18) . ?
C61 C62 1.508(14) . ?
C62 C63 1.525(16) . ?
C63 C64 1.49(3) . ?
C65 C66 1.512(13) . ?
C66 C67 1.499(16) . ?
C67 C68 1.524(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Tb1 O21 78.87(15) . . ?
O4 Tb1 O2 112.44(14) . . ?
O21 Tb1 O2 143.48(16) . . ?
O4 Tb1 O3 71.83(15) . . ?
O21 Tb1 O3 141.76(16) . . ?
O2 Tb1 O3 72.37(15) . . ?
O4 Tb1 O18 141.58(15) . . ?
O21 Tb1 O18 72.57(15) . . ?
O2 Tb1 O18 79.25(15) . . ?
O3 Tb1 O18 143.87(15) . . ?
O4 Tb1 O1 71.67(15) . . ?
O21 Tb1 O1 79.51(15) . . ?
O2 Tb1 O1 72.29(15) . . ?
O3 Tb1 O1 112.65(15) . . ?
O18 Tb1 O1 78.22(15) . . ?
O4 Tb1 O19 143.83(15) . . ?
O21 Tb1 O19 111.93(15) . . ?
O2 Tb1 O19 80.04(15) . . ?
O3 Tb1 O19 80.90(15) . . ?
O18 Tb1 O19 72.44(15) . . ?
O1 Tb1 O19 142.75(15) . . ?
O4 Tb1 O20 80.62(15) . . ?
O21 Tb1 O20 71.74(15) . . ?
O2 Tb1 O20 142.53(16) . . ?
O3 Tb1 O20 79.58(15) . . ?
O18 Tb1 O20 112.99(15) . . ?
O1 Tb1 O20 143.28(15) . . ?
O19 Tb1 O20 71.28(15) . . ?
O5 Mo1 O1 106.5(2) . . ?
O5 Mo1 O12 101.8(2) . . ?
O1 Mo1 O12 94.8(2) . . ?
O5 Mo1 O6 103.2(2) . . ?
O1 Mo1 O6 95.8(2) . . ?
O12 Mo1 O6 148.7(2) . . ?
O5 Mo1 O14 91.7(2) . . ?
O1 Mo1 O14 161.77(19) . . ?
O12 Mo1 O14 80.47(18) . . ?
O6 Mo1 O14 80.28(18) . . ?
O5 Mo1 O13 163.1(2) . . ?
O1 Mo1 O13 90.36(17) . . ?
O12 Mo1 O13 75.05(18) . . ?
O6 Mo1 O13 75.51(18) . . ?
O14 Mo1 O13 71.42(15) . . ?
O7 Mo2 O2 105.9(2) . . ?
O7 Mo2 O6 102.4(2) . . ?
O2 Mo2 O6 95.6(2) . . ?
O7 Mo2 O8 102.6(2) . . ?
O2 Mo2 O8 95.1(2) . . ?
O6 Mo2 O8 148.9(2) . . ?
O7 Mo2 O15 93.0(2) . . ?
O2 Mo2 O15 161.10(19) . . ?
O6 Mo2 O15 80.68(18) . . ?
O8 Mo2 O15 79.78(18) . . ?
O7 Mo2 O13 164.0(2) . . ?
O2 Mo2 O13 90.09(17) . . ?
O6 Mo2 O13 75.98(18) . . ?
O8 Mo2 O13 74.91(17) . . ?
O15 Mo2 O13 71.02(15) . . ?
O9 Mo3 O3 106.5(2) . . ?
O9 Mo3 O8 102.2(2) . . ?
O3 Mo3 O8 96.9(2) . . ?
O9 Mo3 O10 102.1(2) . . ?
O3 Mo3 O10 95.1(2) . . ?
O8 Mo3 O10 148.46(19) . . ?
O9 Mo3 O16 90.4(2) . . ?
O3 Mo3 O16 163.04(19) . . ?
O8 Mo3 O16 81.12(18) . . ?
O10 Mo3 O16 78.97(18) . . ?
O9 Mo3 O13 162.3(2) . . ?
O3 Mo3 O13 91.22(17) . . ?
O8 Mo3 O13 76.03(17) . . ?
O10 Mo3 O13 74.67(17) . . ?
O16 Mo3 O13 71.92(15) . . ?
O11 Mo4 O4 106.4(2) . . ?
O11 Mo4 O10 103.7(2) . . ?
O4 Mo4 O10 96.2(2) . . ?
O11 Mo4 O12 101.8(2) . . ?
O4 Mo4 O12 95.7(2) . . ?
O10 Mo4 O12 147.47(19) . . ?
O11 Mo4 O17 91.2(2) . . ?
O4 Mo4 O17 162.41(19) . . ?
O10 Mo4 O17 80.16(19) . . ?
O12 Mo4 O17 79.45(19) . . ?
O11 Mo4 O13 163.2(2) . . ?
O4 Mo4 O13 90.43(17) . . ?
O10 Mo4 O13 74.46(17) . . ?
O12 Mo4 O13 75.27(17) . . ?
O17 Mo4 O13 71.99(15) . . ?
N1 Mo5 O16 103.0(2) . . ?
N1 Mo5 O15 96.1(2) . . ?
O16 Mo5 O15 89.1(2) . . ?
N1 Mo5 O17 101.7(2) . . ?
O16 Mo5 O17 89.9(2) . . ?
O15 Mo5 O17 161.89(18) . . ?
N1 Mo5 O14 94.7(3) . . ?
O16 Mo5 O14 162.23(18) . . ?
O15 Mo5 O14 87.56(19) . . ?
O17 Mo5 O14 87.9(2) . . ?
N1 Mo5 O13 174.2(2) . . ?
O16 Mo5 O13 81.55(17) . . ?
O15 Mo5 O13 80.22(16) . . ?
O17 Mo5 O13 81.74(17) . . ?
O14 Mo5 O13 80.68(17) . . ?
O22 Mo6 O18 105.9(2) . . ?
O22 Mo6 O23 102.4(2) . . ?
O18 Mo6 O23 94.7(2) . . ?
O22 Mo6 O29 103.4(2) . . ?
O18 Mo6 O29 95.7(2) . . ?
O23 Mo6 O29 148.3(2) . . ?
O22 Mo6 O31 91.8(2) . . ?
O18 Mo6 O31 162.24(19) . . ?
O23 Mo6 O31 80.68(18) . . ?
O29 Mo6 O31 80.31(18) . . ?
O22 Mo6 O30 163.2(2) . . ?
O18 Mo6 O30 90.88(17) . . ?
O23 Mo6 O30 75.49(17) . . ?
O29 Mo6 O30 74.44(17) . . ?
O31 Mo6 O30 71.36(15) . . ?
O24 Mo7 O19 107.0(2) . . ?
O24 Mo7 O25 102.4(2) . . ?
O19 Mo7 O25 95.6(2) . . ?
O24 Mo7 O23 102.1(2) . . ?
O19 Mo7 O23 95.0(2) . . ?
O25 Mo7 O23 149.01(19) . . ?
O24 Mo7 O32 90.5(2) . . ?
O19 Mo7 O32 162.51(19) . . ?
O25 Mo7 O32 81.50(18) . . ?
O23 Mo7 O32 79.67(18) . . ?
O24 Mo7 O30 162.5(2) . . ?
O19 Mo7 O30 90.50(17) . . ?
O25 Mo7 O30 74.88(17) . . ?
O23 Mo7 O30 76.00(17) . . ?
O32 Mo7 O30 72.07(15) . . ?
O26 Mo8 O20 106.2(2) . . ?
O26 Mo8 O25 102.1(2) . . ?
O20 Mo8 O25 96.7(2) . . ?
O26 Mo8 O27 102.7(3) . . ?
O20 Mo8 O27 96.4(2) . . ?
O25 Mo8 O27 147.4(2) . . ?
O26 Mo8 O33 91.2(2) . . ?
O20 Mo8 O33 162.64(19) . . ?
O25 Mo8 O33 78.91(18) . . ?
O27 Mo8 O33 79.70(18) . . ?
O26 Mo8 O30 162.5(2) . . ?
O20 Mo8 O30 91.31(18) . . ?
O25 Mo8 O30 75.10(17) . . ?
O27 Mo8 O30 74.90(18) . . ?
O33 Mo8 O30 71.33(15) . . ?
O28 Mo9 O21 106.2(2) . . ?
O28 Mo9 O29 101.7(3) . . ?
O21 Mo9 O29 95.7(2) . . ?
O28 Mo9 O27 102.8(3) . . ?
O21 Mo9 O27 96.3(2) . . ?
O29 Mo9 O27 148.3(2) . . ?
O28 Mo9 O34 90.7(2) . . ?
O21 Mo9 O34 163.08(19) . . ?
O29 Mo9 O34 79.54(18) . . ?
O27 Mo9 O34 80.48(18) . . ?
O28 Mo9 O30 163.2(2) . . ?
O21 Mo9 O30 90.66(17) . . ?
O29 Mo9 O30 75.73(17) . . ?
O27 Mo9 O30 74.95(18) . . ?
O34 Mo9 O30 72.45(15) . . ?
N4 Mo10 O33 99.5(2) . . ?
N4 Mo10 O31 97.5(2) . . ?
O33 Mo10 O31 162.96(17) . . ?
N4 Mo10 O32 98.3(2) . . ?
O33 Mo10 O32 90.1(2) . . ?
O31 Mo10 O32 85.9(2) . . ?
N4 Mo10 O34 99.1(2) . . ?
O33 Mo10 O34 90.9(2) . . ?
O31 Mo10 O34 87.9(2) . . ?
O32 Mo10 O34 162.13(18) . . ?
N4 Mo10 O30 178.4(2) . . ?
O33 Mo10 O30 82.01(16) . . ?
O31 Mo10 O30 81.00(16) . . ?
O32 Mo10 O30 81.02(17) . . ?
O34 Mo10 O30 81.45(17) . . ?
Mo1 O1 Tb1 133.6(2) . . ?
Mo2 O2 Tb1 134.2(2) . . ?
Mo3 O3 Tb1 133.0(2) . . ?
Mo4 O4 Tb1 134.0(2) . . ?
Mo2 O6 Mo1 115.4(2) . . ?
Mo3 O8 Mo2 115.0(2) . . ?
Mo4 O10 Mo3 115.4(2) . . ?
Mo1 O12 Mo4 115.8(2) . . ?
Mo5 O13 Mo3 100.51(16) . . ?
Mo5 O13 Mo4 100.50(16) . . ?
Mo3 O13 Mo4 88.94(14) . . ?
Mo5 O13 Mo2 100.60(15) . . ?
Mo3 O13 Mo2 88.10(14) . . ?
Mo4 O13 Mo2 158.88(18) . . ?
Mo5 O13 Mo1 100.38(16) . . ?
Mo3 O13 Mo1 159.10(18) . . ?
Mo4 O13 Mo1 87.90(13) . . ?
Mo2 O13 Mo1 87.46(14) . . ?
C1 O14 Mo5 124.9(5) . . ?
C1 O14 Mo1 119.6(5) . . ?
Mo5 O14 Mo1 107.51(19) . . ?
C2 O15 Mo5 125.9(5) . . ?
C2 O15 Mo2 123.4(6) . . ?
Mo5 O15 Mo2 108.17(19) . . ?
C3 O16 Mo5 127.3(5) . . ?
C3 O16 Mo3 122.0(5) . . ?
Mo5 O16 Mo3 106.02(19) . . ?
C4 O17 Mo5 122.9(5) . . ?
C4 O17 Mo4 117.9(4) . . ?
Mo5 O17 Mo4 105.75(19) . . ?
Mo6 O18 Tb1 133.3(2) . . ?
Mo7 O19 Tb1 133.7(2) . . ?
Mo8 O20 Tb1 132.4(2) . . ?
Mo9 O21 Tb1 134.0(2) . . ?
Mo6 O23 Mo7 115.5(2) . . ?
Mo8 O25 Mo7 115.4(2) . . ?
Mo8 O27 Mo9 114.9(2) . . ?
Mo9 O29 Mo6 116.0(2) . . ?
Mo10 O30 Mo9 100.44(15) . . ?
Mo10 O30 Mo8 100.67(15) . . ?
Mo9 O30 Mo8 88.63(14) . . ?
Mo10 O30 Mo7 100.35(16) . . ?
Mo9 O30 Mo7 159.20(18) . . ?
Mo8 O30 Mo7 88.18(14) . . ?
Mo10 O30 Mo6 100.30(15) . . ?
Mo9 O30 Mo6 87.88(14) . . ?
Mo8 O30 Mo6 159.03(18) . . ?
Mo7 O30 Mo6 87.78(13) . . ?
C5 O31 Mo10 128.1(5) . . ?
C5 O31 Mo6 124.5(5) . . ?
Mo10 O31 Mo6 107.33(19) . . ?
C6 O32 Mo10 121.0(5) . . ?
C6 O32 Mo7 117.4(4) . . ?
Mo10 O32 Mo7 106.5(2) . . ?
C7 O33 Mo10 126.3(5) . . ?
C7 O33 Mo8 124.5(5) . . ?
Mo10 O33 Mo8 105.98(18) . . ?
C8 O34 Mo10 123.0(5) . . ?
C8 O34 Mo9 118.5(5) . . ?
Mo10 O34 Mo9 105.64(18) . . ?
N2 N1 Mo5 166.8(6) . . ?
N1 N2 C9 118.8(6) . . ?
O36 N3 O35 122.1(11) . . ?
O36 N3 C14 119.0(13) . . ?
O35 N3 C14 118.9(13) . . ?
N5 N4 Mo10 174.1(6) . . ?
N4 N5 C15 118.9(6) . . ?
O37 N6 O38 122.2(9) . . ?
O37 N6 C20 119.5(9) . . ?
O38 N6 C20 118.3(10) . . ?
C25 N7 C21 111.2(8) . . ?
C25 N7 C29 113.6(8) . . ?
C21 N7 C29 105.7(7) . . ?
C25 N7 C33 110.0(8) . . ?
C21 N7 C33 108.6(8) . . ?
C29 N7 C33 107.4(7) . . ?
C41 N8 C37 113.0(8) . . ?
C41 N8 C49 108.5(7) . . ?
C37 N8 C49 108.3(7) . . ?
C41 N8 C45 108.3(7) . . ?
C37 N8 C45 108.9(7) . . ?
C49 N8 C45 109.9(7) . . ?
C61 N9 C53 111.6(7) . . ?
C61 N9 C65 110.9(7) . . ?
C53 N9 C65 106.3(6) . . ?
C61 N9 C57 106.3(6) . . ?
C53 N9 C57 111.2(7) . . ?
C65 N9 C57 110.7(7) . . ?
N2 C9 C11 123.4(7) . . ?
N2 C9 C10 116.6(7) . . ?
C11 C9 C10 119.9(8) . . ?
C12 C10 C9 118.8(8) . . ?
C13 C11 C9 119.5(9) . . ?
C14 C12 C10 120.1(8) . . ?
C14 C13 C11 119.8(9) . . ?
C13 C14 C12 121.7(9) . . ?
C13 C14 N3 119.1(11) . . ?
C12 C14 N3 119.2(11) . . ?
N5 C15 C17 116.9(7) . . ?
N5 C15 C16 124.5(6) . . ?
C17 C15 C16 118.7(7) . . ?
C18 C16 C15 120.4(7) . . ?
C19 C17 C15 121.2(9) . . ?
C16 C18 C20 119.0(9) . . ?
C20 C19 C17 118.2(7) . . ?
C19 C20 C18 122.5(8) . . ?
C19 C20 N6 119.0(8) . . ?
C18 C20 N6 118.5(9) . . ?
C22 C21 N7 120.1(10) . . ?
C23 C22 C21 113.6(14) . . ?
C22 C23 C24 115.1(18) . . ?
N7 C25 C26 116.4(11) . . ?
C25 C26 C27 113.2(15) . . ?
C28 C27 C26 110(2) . . ?
C30 C29 N7 114.9(9) . . ?
C29 C30 C31 115.8(12) . . ?
C32 C31 C30 114.4(13) . . ?
C34 C33 N7 118.0(10) . . ?
C33 C34 C35 118.0(15) . . ?
C36 C35 C34 122(2) . . ?
N8 C37 C38 114.5(7) . . ?
C37 C38 C39 110.5(7) . . ?
C40 C39 C38 113.7(8) . . ?
N8 C41 C42 115.3(9) . . ?
C43 C42 C41 109.4(10) . . ?
C42 C43 C44 113.3(13) . . ?
C46 C45 N8 117.7(8) . . ?
C45 C46 C47 110.8(10) . . ?
C48 C47 C46 121.9(14) . . ?
C50 C49 N8 115.9(8) . . ?
C49 C50 C51 111.0(10) . . ?
C52B C51 C50 116(3) . . ?
C50 C51 C52A 113.4(17) . . ?
N9 C53 C54 114.9(7) . . ?
C53 C54 C55 109.7(10) . . ?
C56 C55 C54 116.8(14) . . ?
C58 C57 N9 115.3(6) . . ?
C57 C58 C59 111.8(8) . . ?
C60 C59 C58 112.0(10) . . ?
C62 C61 N9 116.0(7) . . ?
C61 C62 C63 111.8(10) . . ?
C64 C63 C62 108.6(15) . . ?
C66 C65 N9 117.1(7) . . ?
C67 C66 C65 110.3(9) . . ?
C66 C67 C68 113.3(13) . . ?
Cl2 C69 Cl1 110.2(9) . . ?
Cl2 C69 Cl3 109.0(11) . . ?
Cl1 C69 Cl3 109.8(9) . . ?
Cl4 C70 Cl6 106.1(16) . . ?
Cl4 C70 Cl5 110.2(18) . . ?
Cl6 C70 Cl5 104.2(18) . . ?
####################################################################### 
# 
# 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_DyMo10
_database_code_depnum_ccdc_archive 'CCDC 1482839'
_audit_update_record             
;
2016-05-31 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;

_chemical_formula_moiety         
'C20 H32 Dy Mo10 N6 O38, 3(C16 H36 N), 1.5(C H Cl3)'
_chemical_formula_sum            'C69.50 H141.50 Cl4.50 Dy Mo10 N9 O38'
_chemical_formula_weight         2992.83

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'
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'
Cl Cl 0.1484 0.1585 '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'
Dy Dy -0.1892 4.4098 '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'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.4104(6)
_cell_length_b                   17.9043(7)
_cell_length_c                   20.6847(8)
_cell_angle_alpha                100.034(2)
_cell_angle_beta                 98.873(2)
_cell_angle_gamma                116.854(2)
_cell_volume                     5461.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9398
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      33.17

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_F_000             2976
_exptl_absorpt_coefficient_mu    1.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            181002
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.037
_diffrn_reflns_theta_max         33.276
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             41999
_reflns_number_gt                29907
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0713P)²+18.9987P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         41999
_refine_ls_number_parameters     1215
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.820
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.348

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
Dy1 Dy 0.63363(2) 0.34569(2) 0.25413(2) 0.02061(4) Uani 1 1 d . . . . .
Mo1 Mo 0.38868(2) 0.28155(2) 0.19244(2) 0.02335(7) Uani 1 1 d . . . . .
Mo2 Mo 0.50592(2) 0.45488(2) 0.31892(2) 0.02346(7) Uani 1 1 d . . . . .
Mo3 Mo 0.54540(2) 0.34194(3) 0.41076(2) 0.02360(7) Uani 1 1 d . . . . .
Mo4 Mo 0.42877(2) 0.16756(2) 0.28443(2) 0.02341(7) Uani 1 1 d . . . . .
Mo5 Mo 0.32895(2) 0.28185(3) 0.34275(2) 0.02571(8) Uani 1 1 d . . . . .
Mo6 Mo 0.71519(3) 0.25624(3) 0.11602(2) 0.02529(7) Uani 1 1 d . . . . .
Mo7 Mo 0.76661(3) 0.45801(3) 0.13741(2) 0.02376(7) Uani 1 1 d . . . . .
Mo8 Mo 0.88287(2) 0.50414(2) 0.29106(2) 0.02328(7) Uani 1 1 d . . . . .
Mo9 Mo 0.83069(2) 0.30240(3) 0.26969(2) 0.02428(7) Uani 1 1 d . . . . .
Mo10 Mo 0.93572(3) 0.40830(3) 0.16044(2) 0.02531(7) Uani 1 1 d . . . . .
Cl1 Cl 0.3530(5) 0.0138(4) 0.4251(3) 0.208(3) Uani 1 1 d . . . . .
Cl2 Cl 0.4808(3) 0.1539(5) 0.5367(3) 0.211(3) Uani 1 1 d . . . . .
Cl3 Cl 0.3015(3) 0.1114(3) 0.5158(2) 0.1432(15) Uani 1 1 d . . . . .
Cl4 Cl 0.7124(8) 0.1781(5) 0.7021(5) 0.155(4) Uani 0.5 1 d . . P . .
Cl5 Cl 0.7347(9) 0.2289(9) 0.8287(6) 0.210(5) Uani 0.5 1 d . . P . .
Cl6 Cl 0.8407(7) 0.1734(7) 0.7855(11) 0.274(10) Uani 0.5 1 d . . P . .
O1 O 0.4932(2) 0.3037(2) 0.17958(16) 0.0253(6) Uani 1 1 d . . . . .
O2 O 0.5949(2) 0.4542(2) 0.28966(17) 0.0264(6) Uani 1 1 d . . . . .
O3 O 0.6293(2) 0.3559(2) 0.36921(15) 0.0250(6) Uani 1 1 d . . . . .
O4 O 0.5285(2) 0.2069(2) 0.25988(16) 0.0245(6) Uani 1 1 d . . . . .
O5 O 0.3207(2) 0.2564(3) 0.11465(18) 0.0362(8) Uani 1 1 d . . . . .
O6 O 0.4215(2) 0.4001(2) 0.23219(17) 0.0282(6) Uani 1 1 d . . . . .
O7 O 0.5257(3) 0.5591(2) 0.3342(2) 0.0350(8) Uani 1 1 d . . . . .
O8 O 0.5469(2) 0.4480(2) 0.40830(16) 0.0265(6) Uani 1 1 d . . . . .
O9 O 0.5919(3) 0.3612(3) 0.49464(17) 0.0352(8) Uani 1 1 d . . . . .
O10 O 0.4830(2) 0.2163(2) 0.37999(17) 0.0281(6) Uani 1 1 d . . . . .
O11 O 0.3895(3) 0.0591(2) 0.2729(2) 0.0358(8) Uani 1 1 d . . . . .
O12 O 0.3583(2) 0.1689(2) 0.20426(17) 0.0281(6) Uani 1 1 d . . . . .
O13 O 0.44450(19) 0.30631(19) 0.30909(15) 0.0207(5) Uani 1 1 d . . . . .
O14 O 0.2791(2) 0.2613(2) 0.24251(18) 0.0303(7) Uani 1 1 d . . . . .
O15 O 0.3805(2) 0.4089(2) 0.35195(17) 0.0293(7) Uani 1 1 d . . . . .
O16 O 0.4122(2) 0.3106(2) 0.43194(17) 0.0300(7) Uani 1 1 d . . . . .
O17 O 0.3097(2) 0.1597(2) 0.32092(18) 0.0297(7) Uani 1 1 d . . . . .
O18 O 0.6781(2) 0.4284(2) 0.17544(16) 0.0261(6) Uani 1 1 d . . . . .
O19 O 0.7786(2) 0.4669(2) 0.30857(16) 0.0253(6) Uani 1 1 d . . . . .
O20 O 0.7336(2) 0.2929(2) 0.29043(16) 0.0259(6) Uani 1 1 d . . . . .
O21 O 0.6340(2) 0.2537(2) 0.15722(16) 0.0267(6) Uani 1 1 d . . . . .
O22 O 0.7530(3) 0.5176(3) 0.08589(19) 0.0369(8) Uani 1 1 d . . . . .
O23 O 0.8540(2) 0.5464(2) 0.21675(17) 0.0271(6) Uani 1 1 d . . . . .
O24 O 0.9559(2) 0.5979(2) 0.35233(19) 0.0364(8) Uani 1 1 d . . . . .
O25 O 0.9074(2) 0.4207(2) 0.32188(16) 0.0275(6) Uani 1 1 d . . . . .
O26 O 0.8658(3) 0.2483(3) 0.3159(2) 0.0375(8) Uani 1 1 d . . . . .
O27 O 0.7733(2) 0.2216(2) 0.18112(18) 0.0287(6) Uani 1 1 d . . . . .
O28 O 0.6628(3) 0.1669(3) 0.04736(19) 0.0396(8) Uani 1 1 d . . . . .
O29 O 0.7203(2) 0.3456(2) 0.07546(16) 0.0291(7) Uani 1 1 d . . . . .
O30 O 0.8916(2) 0.4731(2) 0.10963(17) 0.0294(7) Uani 1 1 d . . . . .
O31 O 0.9909(2) 0.5156(2) 0.23988(17) 0.0291(6) Uani 1 1 d . . . . .
O32 O 0.9494(2) 0.3406(2) 0.22259(18) 0.0290(7) Uani 1 1 d . . . . .
O33 O 0.8458(2) 0.2980(2) 0.08797(17) 0.0309(7) Uani 1 1 d . . . . .
O34 O 0.82190(19) 0.38449(19) 0.19652(15) 0.0206(5) Uani 1 1 d . . . . .
O35 O -0.1951(5) -0.0564(5) 0.3732(4) 0.107(3) Uani 1 1 d . . . . .
O36 O -0.1016(6) -0.0886(4) 0.4221(4) 0.116(3) Uani 1 1 d . . . . .
O37 O 1.1414(5) 0.1388(4) -0.0314(4) 0.0793(18) Uani 1 1 d . . . . .
O38 O 1.2519(4) 0.2450(4) -0.0500(3) 0.0677(16) Uani 1 1 d . . . . .
N1 N 0.2294(3) 0.2669(3) 0.3650(2) 0.0339(9) Uani 1 1 d . . . . .
N2 N 0.1574(3) 0.2638(3) 0.3701(3) 0.0408(11) Uani 1 1 d . . . . .
N3 N -0.1186(6) -0.0388(5) 0.3976(4) 0.079(2) Uani 1 1 d . . . . .
N4 N 1.0315(3) 0.4315(3) 0.1296(2) 0.0319(8) Uani 1 1 d . . . . .
N5 N 1.1004(3) 0.4555(3) 0.1085(3) 0.0375(10) Uani 1 1 d . . . . .
N6 N 1.1870(4) 0.2163(5) -0.0261(3) 0.0561(15) Uani 1 1 d . . . . .
N7 N 0.7141(3) 0.6962(3) 0.2405(3) 0.0397(10) Uani 1 1 d . . . . .
N8 N 0.7857(4) 0.2856(4) 0.5113(3) 0.0477(12) Uani 1 1 d . . . . .
N9 N 0.3451(3) 0.0665(3) -0.0014(2) 0.0401(10) Uani 1 1 d . . . . .
C1 C 0.2101(4) 0.2782(6) 0.2148(4) 0.0593(19) Uani 1 1 d . . . . .
H1A H 0.1690 0.2685 0.2439 0.089 Uiso 1 1 calc R U . . .
H1B H 0.1773 0.2389 0.1689 0.089 Uiso 1 1 calc R U . . .
H1C H 0.2366 0.3387 0.2127 0.089 Uiso 1 1 calc R U . . .
C2 C 0.3577(6) 0.4651(5) 0.3905(5) 0.075(3) Uani 1 1 d . . . . .
H2A H 0.2929 0.4359 0.3839 0.112 Uiso 1 1 calc R U . . .
H2B H 0.3769 0.5183 0.3755 0.112 Uiso 1 1 calc R U . . .
H2C H 0.3875 0.4802 0.4388 0.112 Uiso 1 1 calc R U . . .
C3 C 0.4060(5) 0.3408(6) 0.4980(3) 0.0587(19) Uani 1 1 d . . . . .
H3A H 0.4282 0.4037 0.5087 0.088 Uiso 1 1 calc R U . . .
H3B H 0.4421 0.3288 0.5315 0.088 Uiso 1 1 calc R U . . .
H3C H 0.3436 0.3109 0.4995 0.088 Uiso 1 1 calc R U . . .
C4 C 0.2250(4) 0.0855(4) 0.2878(4) 0.0495(15) Uani 1 1 d . . . . .
H4A H 0.1815 0.0860 0.3125 0.074 Uiso 1 1 calc R U . . .
H4B H 0.2291 0.0325 0.2870 0.074 Uiso 1 1 calc R U . . .
H4C H 0.2059 0.0866 0.2411 0.074 Uiso 1 1 calc R U . . .
C5 C 0.9261(5) 0.5172(5) 0.0621(4) 0.0528(16) Uani 1 1 d . . . . .
H5A H 0.9851 0.5232 0.0629 0.079 Uiso 1 1 calc R U . . .
H5B H 0.9315 0.5751 0.0738 0.079 Uiso 1 1 calc R U . . .
H5C H 0.8858 0.4840 0.0164 0.079 Uiso 1 1 calc R U . . .
C6 C 1.0493(4) 0.5998(4) 0.2339(3) 0.0425(12) Uani 1 1 d . . . . .
H6A H 1.0972 0.5980 0.2155 0.064 Uiso 1 1 calc R U . . .
H6B H 1.0752 0.6422 0.2789 0.064 Uiso 1 1 calc R U . . .
H6C H 1.0156 0.6171 0.2033 0.064 Uiso 1 1 calc R U . . .
C7 C 1.0277(5) 0.3387(6) 0.2496(4) 0.061(2) Uani 1 1 d . . . . .
H7A H 1.0726 0.3667 0.2256 0.091 Uiso 1 1 calc R U . . .
H7B H 1.0140 0.2782 0.2438 0.091 Uiso 1 1 calc R U . . .
H7C H 1.0509 0.3700 0.2982 0.091 Uiso 1 1 calc R U . . .
C8 C 0.8432(4) 0.2846(4) 0.0178(3) 0.0447(13) Uani 1 1 d . . . . .
H8A H 0.8070 0.3067 -0.0040 0.067 Uiso 1 1 calc R U . . .
H8B H 0.8169 0.2221 -0.0039 0.067 Uiso 1 1 calc R U . . .
H8C H 0.9040 0.3155 0.0130 0.067 Uiso 1 1 calc R U . . .
C9 C 0.0922(4) 0.1906(4) 0.3823(3) 0.0366(11) Uani 1 1 d . . . . .
C10 C 0.0049(4) 0.1774(4) 0.3668(3) 0.0411(12) Uani 1 1 d . . . . .
H10 H -0.0069 0.2197 0.3526 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1093(4) 0.1301(4) 0.4074(3) 0.0442(13) Uani 1 1 d . . . . .
H11 H 0.1687 0.1400 0.4196 0.053 Uiso 1 1 calc R U . . .
C12 C -0.0638(4) 0.1021(5) 0.3726(3) 0.0513(16) Uani 1 1 d . . . . .
H12 H -0.1233 0.0918 0.3614 0.062 Uiso 1 1 calc R U . . .
C13 C 0.0398(5) 0.0563(5) 0.4142(4) 0.0543(16) Uani 1 1 d . . . . .
H13 H 0.0513 0.0159 0.4323 0.065 Uiso 1 1 calc R U . . .
C14 C -0.0460(5) 0.0416(4) 0.3948(3) 0.0513(16) Uani 1 1 d . . . . .
C15 C 1.1198(3) 0.3929(4) 0.0772(3) 0.0320(10) Uani 1 1 d . . . . .
C16 C 1.0679(4) 0.3032(4) 0.0691(3) 0.0402(12) Uani 1 1 d . . . . .
H16 H 1.0172 0.2823 0.0869 0.048 Uiso 1 1 calc R U . . .
C17 C 1.1953(4) 0.4225(5) 0.0520(3) 0.0448(14) Uani 1 1 d . . . . .
H17 H 1.2321 0.4832 0.0585 0.054 Uiso 1 1 calc R U . . .
C18 C 1.0903(4) 0.2454(4) 0.0353(3) 0.0450(13) Uani 1 1 d . . . . .
H18 H 1.0551 0.1845 0.0291 0.054 Uiso 1 1 calc R U . . .
C19 C 1.2167(4) 0.3646(5) 0.0178(3) 0.0460(14) Uani 1 1 d . . . . .
H19 H 1.2669 0.3848 -0.0005 0.055 Uiso 1 1 calc R U . . .
C20 C 1.1653(4) 0.2782(5) 0.0105(3) 0.0428(13) Uani 1 1 d . . . . .
C21 C 0.6753(6) 0.7574(5) 0.2321(5) 0.072(2) Uani 1 1 d . U . . .
H21A H 0.7224 0.8171 0.2584 0.086 Uiso 1 1 calc R U . . .
H21B H 0.6650 0.7568 0.1835 0.086 Uiso 1 1 calc R U . . .
C22 C 0.5950(8) 0.7427(8) 0.2511(6) 0.097(3) Uani 1 1 d . U . . .
H22A H 0.6000 0.7326 0.2967 0.116 Uiso 1 1 calc R U . . .
H22B H 0.5446 0.6887 0.2187 0.116 Uiso 1 1 calc R U . . .
C23 C 0.5738(8) 0.8119(7) 0.2529(6) 0.096(3) Uani 1 1 d . U . . .
H23A H 0.5711 0.8236 0.2078 0.115 Uiso 1 1 calc R U . . .
H23B H 0.6232 0.8653 0.2866 0.115 Uiso 1 1 calc R U . . .
C24 C 0.4887(11) 0.7954(14) 0.2702(9) 0.171(7) Uani 1 1 d . U . . .
H24A H 0.4803 0.8459 0.2702 0.256 Uiso 1 1 calc R U . . .
H24B H 0.4388 0.7437 0.2364 0.256 Uiso 1 1 calc R U . . .
H24C H 0.4910 0.7856 0.3155 0.256 Uiso 1 1 calc R U . . .
C25 C 0.7411(5) 0.7079(5) 0.3175(4) 0.0587(18) Uani 1 1 d . . . . .
H25A H 0.7730 0.7710 0.3411 0.070 Uiso 1 1 calc R U . . .
H25B H 0.6860 0.6806 0.3327 0.070 Uiso 1 1 calc R U . . .
C26 C 0.7981(6) 0.6709(6) 0.3393(5) 0.072(2) Uani 1 1 d . . . . .
H26A H 0.8543 0.7000 0.3258 0.086 Uiso 1 1 calc R U . . .
H26B H 0.7674 0.6084 0.3142 0.086 Uiso 1 1 calc R U . . .
C27 C 0.8216(8) 0.6792(7) 0.4149(6) 0.092(3) Uani 1 1 d . . . . .
H27A H 0.8769 0.6756 0.4267 0.111 Uiso 1 1 calc R U . . .
H27B H 0.8347 0.7377 0.4403 0.111 Uiso 1 1 calc R U . . .
C28 C 0.7568(8) 0.6177(8) 0.4371(6) 0.095(3) Uani 1 1 d . . . . .
H28A H 0.7780 0.6284 0.4863 0.143 Uiso 1 1 calc R U . . .
H28B H 0.7021 0.6217 0.4272 0.143 Uiso 1 1 calc R U . . .
H28C H 0.7443 0.5594 0.4135 0.143 Uiso 1 1 calc R U . . .
C29 C 0.7885(5) 0.7153(6) 0.2091(4) 0.067(2) Uani 1 1 d . U . . .
H29A H 0.8093 0.6731 0.2145 0.081 Uiso 1 1 calc R U . . .
H29B H 0.7650 0.7044 0.1597 0.081 Uiso 1 1 calc R U . . .
C30 C 0.8651(7) 0.8017(8) 0.2342(6) 0.099(3) Uani 1 1 d . U . . .
H30A H 0.8864 0.8146 0.2842 0.119 Uiso 1 1 calc R U . . .
H30B H 0.8456 0.8439 0.2255 0.119 Uiso 1 1 calc R U . . .
C31 C 0.9430(8) 0.8168(11) 0.2041(7) 0.135(5) Uani 1 1 d . U . . .
H31A H 0.9738 0.7873 0.2228 0.162 Uiso 1 1 calc R U . . .
H31B H 0.9205 0.7910 0.1541 0.162 Uiso 1 1 calc R U . . .
C32 C 1.0070(12) 0.9102(14) 0.2192(11) 0.215(10) Uani 1 1 d . U . . .
H32A H 1.0565 0.9177 0.1990 0.323 Uiso 1 1 calc R U . . .
H32B H 0.9770 0.9395 0.2000 0.323 Uiso 1 1 calc R U . . .
H32C H 1.0302 0.9358 0.2686 0.323 Uiso 1 1 calc R U . . .
C33 C 0.6387(5) 0.6012(5) 0.2074(4) 0.0609(17) Uani 1 1 d D U . . .
H33A H 0.6623 0.5621 0.2170 0.073 Uiso 1 1 calc R U . . .
H33B H 0.5901 0.5904 0.2301 0.073 Uiso 1 1 calc R U . . .
C34 C 0.5997(6) 0.5760(5) 0.1337(5) 0.073(2) Uani 1 1 d D U . . .
H34A H 0.6471 0.5816 0.1107 0.088 Uiso 1 1 calc R U . . .
H34B H 0.5811 0.6184 0.1236 0.088 Uiso 1 1 calc R U . . .
C35 C 0.5226(7) 0.4878(7) 0.1029(7) 0.125(5) Uani 1 1 d D U . . .
H35A H 0.5211 0.4686 0.0546 0.150 Uiso 1 1 calc R U . . .
H35B H 0.5317 0.4475 0.1264 0.150 Uiso 1 1 calc R U . . .
C36 C 0.4379(10) 0.4803(13) 0.1058(12) 0.222(9) Uani 1 1 d D U . . .
H36A H 0.3907 0.4199 0.0844 0.333 Uiso 1 1 calc R U . . .
H36B H 0.4379 0.4975 0.1535 0.333 Uiso 1 1 calc R U . . .
H36C H 0.4272 0.5186 0.0816 0.333 Uiso 1 1 calc R U . . .
C37 C 0.8311(5) 0.2417(6) 0.5460(4) 0.0562(17) Uani 1 1 d . U . . .
H37A H 0.8634 0.2784 0.5934 0.067 Uiso 1 1 calc R U . . .
H37B H 0.7839 0.1852 0.5484 0.067 Uiso 1 1 calc R U . . .
C38 C 0.8958(5) 0.2248(6) 0.5138(4) 0.0597(18) Uani 1 1 d . U . . .
H38A H 0.9519 0.2803 0.5226 0.072 Uiso 1 1 calc R U . . .
H38B H 0.8700 0.2004 0.4639 0.072 Uiso 1 1 calc R U . . .
C39 C 0.9161(9) 0.1603(9) 0.5433(6) 0.101(4) Uani 1 1 d . U . . .
H39A H 0.8645 0.1014 0.5207 0.122 Uiso 1 1 calc R U . . .
H39B H 0.9679 0.1614 0.5285 0.122 Uiso 1 1 calc R U . . .
C40 C 0.9339(11) 0.1682(11) 0.6117(7) 0.125(5) Uani 1 1 d . U . . .
H40A H 0.9450 0.1213 0.6202 0.188 Uiso 1 1 calc R U . . .
H40B H 0.9867 0.2247 0.6359 0.188 Uiso 1 1 calc R U . . .
H40C H 0.8826 0.1642 0.6281 0.188 Uiso 1 1 calc R U . . .
C41 C 0.7231(5) 0.2942(5) 0.5511(3) 0.0536(16) Uani 1 1 d . . . . .
H41A H 0.6872 0.2376 0.5600 0.064 Uiso 1 1 calc R U . . .
H41B H 0.6813 0.3061 0.5223 0.064 Uiso 1 1 calc R U . . .
C42 C 0.7668(6) 0.3645(7) 0.6186(4) 0.069(2) Uani 1 1 d . . . . .
H42A H 0.8115 0.3557 0.6471 0.082 Uiso 1 1 calc R U . . .
H42B H 0.7981 0.4224 0.6104 0.082 Uiso 1 1 calc R U . . .
C43 C 0.6972(7) 0.3614(7) 0.6556(4) 0.074(2) Uani 1 1 d . . . . .
H43A H 0.6501 0.3652 0.6251 0.089 Uiso 1 1 calc R U . . .
H43B H 0.6689 0.3047 0.6661 0.089 Uiso 1 1 calc R U . . .
C44 C 0.7348(9) 0.4339(10) 0.7213(5) 0.114(5) Uani 1 1 d . . . . .
H44A H 0.6867 0.4282 0.7426 0.171 Uiso 1 1 calc R U . . .
H44B H 0.7804 0.4298 0.7523 0.171 Uiso 1 1 calc R U . . .
H44C H 0.7616 0.4904 0.7113 0.171 Uiso 1 1 calc R U . . .
C45 C 0.8562(4) 0.3724(4) 0.5069(3) 0.0459(13) Uani 1 1 d . . . . .
H45A H 0.8946 0.4078 0.5534 0.055 Uiso 1 1 calc R U . . .
H45B H 0.8942 0.3619 0.4798 0.055 Uiso 1 1 calc R U . . .
C46 C 0.8207(4) 0.4244(5) 0.4758(3) 0.0477(14) Uani 1 1 d . . . . .
H46A H 0.7742 0.4262 0.4972 0.057 Uiso 1 1 calc R U . . .
H46B H 0.7926 0.3952 0.4266 0.057 Uiso 1 1 calc R U . . .
C47 C 0.8948(4) 0.5177(5) 0.4855(3) 0.0496(14) Uani 1 1 d . . . . .
H47A H 0.9461 0.5156 0.4720 0.060 Uiso 1 1 calc R U . . .
H47B H 0.8725 0.5445 0.4549 0.060 Uiso 1 1 calc R U . . .
C48 C 0.9267(6) 0.5746(6) 0.5580(4) 0.064(2) Uani 1 1 d . . . . .
H48A H 0.9738 0.6331 0.5610 0.096 Uiso 1 1 calc R U . . .
H48B H 0.8766 0.5782 0.5714 0.096 Uiso 1 1 calc R U . . .
H48C H 0.9502 0.5492 0.5886 0.096 Uiso 1 1 calc R U . . .
C49 C 0.7311(4) 0.2293(5) 0.4386(3) 0.0517(15) Uani 1 1 d . U . . .
H49A H 0.7008 0.2583 0.4182 0.062 Uiso 1 1 calc R U . . .
H49B H 0.7729 0.2275 0.4117 0.062 Uiso 1 1 calc R U . . .
C50 C 0.6618(6) 0.1372(6) 0.4316(5) 0.077(2) Uani 1 1 d . U . . .
H50A H 0.6181 0.1378 0.4568 0.092 Uiso 1 1 calc R U . . .
H50B H 0.6909 0.1073 0.4520 0.092 Uiso 1 1 calc R U . . .
C51 C 0.6134(6) 0.0873(7) 0.3580(5) 0.078(2) Uani 1 1 d . U . . .
H51A H 0.5582 0.0342 0.3562 0.094 Uiso 1 1 calc R U . . .
H51B H 0.5954 0.1237 0.3356 0.094 Uiso 1 1 calc R U . . .
C52 C 0.6658(12) 0.0614(11) 0.3188(10) 0.173(7) Uani 1 1 d . U . . .
H52A H 0.6297 0.0295 0.2718 0.260 Uiso 1 1 calc R U . . .
H52B H 0.7198 0.1135 0.3191 0.260 Uiso 1 1 calc R U . . .
H52C H 0.6825 0.0239 0.3397 0.260 Uiso 1 1 calc R U . . .
C53 C 0.3982(4) 0.1634(4) 0.0052(3) 0.0432(13) Uani 1 1 d . . . . .
H53A H 0.3560 0.1827 -0.0120 0.052 Uiso 1 1 calc R U . . .
H53B H 0.4256 0.1946 0.0542 0.052 Uiso 1 1 calc R U . . .
C54 C 0.4711(5) 0.1910(5) -0.0311(4) 0.0548(16) Uani 1 1 d . . . . .
H54A H 0.4454 0.1608 -0.0804 0.066 Uiso 1 1 calc R U . . .
H54B H 0.5159 0.1750 -0.0131 0.066 Uiso 1 1 calc R U . . .
C55 C 0.5156(6) 0.2893(6) -0.0203(5) 0.079(3) Uani 1 1 d . . . . .
H55A H 0.4695 0.3052 -0.0350 0.095 Uiso 1 1 calc R U . . .
H55B H 0.5439 0.3189 0.0289 0.095 Uiso 1 1 calc R U . . .
C56 C 0.5860(7) 0.3216(9) -0.0592(5) 0.120(5) Uani 1 1 d . . . . .
H56A H 0.6126 0.3849 -0.0507 0.180 Uiso 1 1 calc R U . . .
H56B H 0.6326 0.3073 -0.0441 0.180 Uiso 1 1 calc R U . . .
H56C H 0.5581 0.2935 -0.1081 0.180 Uiso 1 1 calc R U . . .
C57 C 0.4050(4) 0.0344(4) 0.0295(3) 0.0432(13) Uani 1 1 d . . . . .
H57A H 0.4550 0.0496 0.0078 0.052 Uiso 1 1 calc R U . . .
H57B H 0.3705 -0.0300 0.0180 0.052 Uiso 1 1 calc R U . . .
C58 C 0.4437(4) 0.0699(4) 0.1060(3) 0.0399(11) Uani 1 1 d . . . . .
H58A H 0.3945 0.0530 0.1285 0.048 Uiso 1 1 calc R U . . .
H58B H 0.4779 0.1343 0.1183 0.048 Uiso 1 1 calc R U . . .
C59 C 0.5045(5) 0.0357(5) 0.1314(4) 0.0577(17) Uani 1 1 d . . . . .
H59A H 0.5426 0.0378 0.1001 0.069 Uiso 1 1 calc R U . . .
H59B H 0.5441 0.0744 0.1768 0.069 Uiso 1 1 calc R U . . .
C60 C 0.4566(8) -0.0528(7) 0.1365(6) 0.091(3) Uani 1 1 d . . . . .
H60A H 0.4994 -0.0710 0.1531 0.137 Uiso 1 1 calc R U . . .
H60B H 0.4197 -0.0552 0.1682 0.137 Uiso 1 1 calc R U . . .
H60C H 0.4182 -0.0919 0.0915 0.137 Uiso 1 1 calc R U . . .
C61 C 0.3039(5) 0.0136(5) -0.0756(3) 0.0530(17) Uani 1 1 d . . . . .
H61A H 0.3526 0.0173 -0.0964 0.064 Uiso 1 1 calc R U . . .
H61B H 0.2661 -0.0482 -0.0773 0.064 Uiso 1 1 calc R U . . .
C62 C 0.2480(6) 0.0408(7) -0.1185(4) 0.075(3) Uani 1 1 d . . . . .
H62A H 0.2878 0.0960 -0.1277 0.090 Uiso 1 1 calc R U . . .
H62B H 0.2087 0.0515 -0.0929 0.090 Uiso 1 1 calc R U . . .
C63 C 0.1912(9) -0.0279(8) -0.1855(5) 0.098(4) Uani 1 1 d . . . . .
H63A H 0.1736 -0.0013 -0.2188 0.118 Uiso 1 1 calc R U . . .
H63B H 0.2259 -0.0534 -0.2042 0.118 Uiso 1 1 calc R U . . .
C64 C 0.1097(12) -0.0977(11) -0.1738(8) 0.156(7) Uani 1 1 d . . . . .
H64A H 0.0728 -0.1424 -0.2170 0.235 Uiso 1 1 calc R U . . .
H64B H 0.1277 -0.1242 -0.1411 0.235 Uiso 1 1 calc R U . . .
H64C H 0.0755 -0.0722 -0.1557 0.235 Uiso 1 1 calc R U . . .
C65 C 0.2736(4) 0.0556(4) 0.0353(3) 0.0450(13) Uani 1 1 d . . . . .
H65A H 0.2379 0.0798 0.0148 0.054 Uiso 1 1 calc R U . . .
H65B H 0.3029 0.0904 0.0834 0.054 Uiso 1 1 calc R U . . .
C66 C 0.2107(5) -0.0376(5) 0.0335(4) 0.064(2) Uani 1 1 d . . . . .
H66A H 0.2455 -0.0666 0.0452 0.077 Uiso 1 1 calc R U . . .
H66B H 0.1706 -0.0701 -0.0130 0.077 Uiso 1 1 calc R U . . .
C67 C 0.1550(7) -0.0387(7) 0.0844(6) 0.089(3) Uani 1 1 d . . . . .
H67A H 0.1118 -0.1002 0.0799 0.107 Uiso 1 1 calc R U . . .
H67B H 0.1954 -0.0139 0.1309 0.107 Uiso 1 1 calc R U . . .
C68 C 0.1049(8) 0.0089(10) 0.0775(8) 0.123(5) Uani 1 1 d . . . . .
H68A H 0.0719 0.0039 0.1123 0.184 Uiso 1 1 calc R U . . .
H68B H 0.1467 0.0704 0.0833 0.184 Uiso 1 1 calc R U . . .
H68C H 0.0628 -0.0161 0.0322 0.184 Uiso 1 1 calc R U . . .
C69 C 0.3838(8) 0.1171(8) 0.4781(6) 0.095(3) Uani 1 1 d . . . . .
H69 H 0.3930 0.1584 0.4495 0.114 Uiso 1 1 calc R U . . .
C70 C 0.7337(13) 0.1548(11) 0.7638(11) 0.078(5) Uani 0.5 1 d . . P . .
H70 H 0.6894 0.0938 0.7614 0.094 Uiso 0.5 1 calc R U P . .


_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
Dy1 O21 2.366(3) . ?
Dy1 O4 2.366(3) . ?
Dy1 O2 2.369(3) . ?
Dy1 O3 2.371(3) . ?
Dy1 O18 2.374(3) . ?
Dy1 O19 2.382(3) . ?
Dy1 O1 2.386(3) . ?
Dy1 O20 2.412(3) . ?
Mo1 O5 1.695(3) . ?
Mo1 O1 1.753(3) . ?
Mo1 O12 1.913(3) . ?
Mo1 O6 1.913(3) . ?
Mo1 O14 2.226(3) . ?
Mo1 O13 2.340(3) . ?
Mo2 O7 1.698(3) . ?
Mo2 O2 1.751(3) . ?
Mo2 O6 1.901(3) . ?
Mo2 O8 1.922(3) . ?
Mo2 O15 2.223(3) . ?
Mo2 O13 2.331(3) . ?
Mo2 Mo3 3.2191(5) . ?
Mo3 O9 1.700(3) . ?
Mo3 O3 1.751(3) . ?
Mo3 O8 1.897(3) . ?
Mo3 O10 1.931(3) . ?
Mo3 O16 2.260(3) . ?
Mo3 O13 2.301(3) . ?
Mo4 O11 1.698(3) . ?
Mo4 O4 1.749(3) . ?
Mo4 O10 1.908(3) . ?
Mo4 O12 1.915(3) . ?
Mo4 O17 2.267(3) . ?
Mo4 O13 2.325(3) . ?
Mo5 N1 1.778(4) . ?
Mo5 O16 1.985(4) . ?
Mo5 O15 1.993(3) . ?
Mo5 O17 2.012(3) . ?
Mo5 O14 2.019(4) . ?
Mo5 O13 2.113(3) . ?
Mo6 O28 1.702(4) . ?
Mo6 O21 1.747(3) . ?
Mo6 O29 1.906(4) . ?
Mo6 O27 1.913(3) . ?
Mo6 O33 2.256(3) . ?
Mo6 O34 2.314(3) . ?
Mo7 O22 1.695(4) . ?
Mo7 O18 1.748(3) . ?
Mo7 O29 1.913(3) . ?
Mo7 O23 1.914(3) . ?
Mo7 O30 2.247(3) . ?
Mo7 O34 2.345(3) . ?
Mo8 O24 1.695(4) . ?
Mo8 O19 1.750(3) . ?
Mo8 O25 1.909(3) . ?
Mo8 O23 1.923(3) . ?
Mo8 O31 2.246(3) . ?
Mo8 O34 2.321(3) . ?
Mo9 O26 1.704(3) . ?
Mo9 O20 1.749(3) . ?
Mo9 O25 1.907(3) . ?
Mo9 O27 1.911(3) . ?
Mo9 O32 2.294(3) . ?
Mo9 O34 2.320(3) . ?
Mo10 N4 1.776(4) . ?
Mo10 O32 1.971(3) . ?
Mo10 O30 2.005(3) . ?
Mo10 O33 2.012(4) . ?
Mo10 O31 2.015(4) . ?
Mo10 O34 2.114(3) . ?
Cl1 C69 1.767(14) . ?
Cl2 C69 1.685(12) . ?
Cl3 C69 1.707(11) . ?
Cl4 C70 1.46(2) . ?
Cl5 C70 1.71(2) . ?
Cl6 C70 1.71(2) . ?
O14 C1 1.428(7) . ?
O15 C2 1.409(7) . ?
O16 C3 1.418(6) . ?
O17 C4 1.418(6) . ?
O30 C5 1.406(6) . ?
O31 C6 1.428(6) . ?
O32 C7 1.409(7) . ?
O33 C8 1.419(6) . ?
O35 N3 1.220(12) . ?
O36 N3 1.219(12) . ?
O37 N6 1.222(9) . ?
O38 N6 1.233(8) . ?
N1 N2 1.250(5) . ?
N2 C9 1.388(7) . ?
N3 C14 1.443(9) . ?
N4 N5 1.256(5) . ?
N5 C15 1.394(7) . ?
N6 C20 1.455(8) . ?
N7 C29 1.468(9) . ?
N7 C25 1.538(9) . ?
N7 C21 1.544(9) . ?
N7 C33 1.544(9) . ?
N8 C41 1.508(8) . ?
N8 C45 1.514(9) . ?
N8 C37 1.529(8) . ?
N8 C49 1.532(9) . ?
N9 C65 1.512(8) . ?
N9 C57 1.515(7) . ?
N9 C61 1.518(7) . ?
N9 C53 1.520(8) . ?
C9 C10 1.403(7) . ?
C9 C11 1.404(8) . ?
C10 C12 1.380(9) . ?
C11 C13 1.380(9) . ?
C12 C14 1.382(11) . ?
C13 C14 1.373(11) . ?
C15 C17 1.401(7) . ?
C15 C16 1.404(8) . ?
C16 C18 1.382(8) . ?
C17 C19 1.374(8) . ?
C18 C20 1.389(8) . ?
C19 C20 1.358(10) . ?
C21 C22 1.432(14) . ?
C22 C23 1.441(13) . ?
C23 C24 1.489(18) . ?
C25 C26 1.479(11) . ?
C26 C27 1.519(14) . ?
C27 C28 1.381(15) . ?
C29 C30 1.443(13) . ?
C30 C31 1.513(16) . ?
C31 C32 1.47(2) . ?
C33 C34 1.469(10) . ?
C34 C35 1.473(11) . ?
C35 C36 1.431(14) . ?
C37 C38 1.507(10) . ?
C38 C39 1.542(12) . ?
C39 C40 1.369(15) . ?
C41 C42 1.518(11) . ?
C42 C43 1.517(11) . ?
C43 C44 1.516(14) . ?
C45 C46 1.506(9) . ?
C46 C47 1.535(10) . ?
C47 C48 1.515(10) . ?
C49 C50 1.504(11) . ?
C50 C51 1.509(13) . ?
C51 C52 1.477(18) . ?
C53 C54 1.508(9) . ?
C54 C55 1.525(12) . ?
C55 C56 1.521(14) . ?
C57 C58 1.516(8) . ?
C58 C59 1.517(9) . ?
C59 C60 1.451(12) . ?
C61 C62 1.511(10) . ?
C62 C63 1.515(12) . ?
C63 C64 1.50(2) . ?
C65 C66 1.517(10) . ?
C66 C67 1.534(13) . ?
C67 C68 1.477(16) . ?

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
O21 Dy1 O4 78.80(11) . . ?
O21 Dy1 O2 143.54(11) . . ?
O4 Dy1 O2 112.64(11) . . ?
O21 Dy1 O3 141.80(11) . . ?
O4 Dy1 O3 71.99(11) . . ?
O2 Dy1 O3 72.35(11) . . ?
O21 Dy1 O18 72.48(11) . . ?
O4 Dy1 O18 141.67(11) . . ?
O2 Dy1 O18 79.39(11) . . ?
O3 Dy1 O18 143.80(11) . . ?
O21 Dy1 O19 111.70(11) . . ?
O4 Dy1 O19 143.62(11) . . ?
O2 Dy1 O19 80.21(11) . . ?
O3 Dy1 O19 80.81(11) . . ?
O18 Dy1 O19 72.37(11) . . ?
O21 Dy1 O1 79.42(11) . . ?
O4 Dy1 O1 71.93(11) . . ?
O2 Dy1 O1 72.41(11) . . ?
O3 Dy1 O1 112.97(11) . . ?
O18 Dy1 O1 78.20(11) . . ?
O19 Dy1 O1 142.85(11) . . ?
O21 Dy1 O20 71.77(11) . . ?
O4 Dy1 O20 80.41(11) . . ?
O2 Dy1 O20 142.42(11) . . ?
O3 Dy1 O20 79.45(10) . . ?
O18 Dy1 O20 112.87(11) . . ?
O19 Dy1 O20 71.07(11) . . ?
O1 Dy1 O20 143.29(11) . . ?
O5 Mo1 O1 106.22(17) . . ?
O5 Mo1 O12 102.10(17) . . ?
O1 Mo1 O12 94.70(14) . . ?
O5 Mo1 O6 103.38(17) . . ?
O1 Mo1 O6 96.00(14) . . ?
O12 Mo1 O6 148.28(14) . . ?
O5 Mo1 O14 91.98(16) . . ?
O1 Mo1 O14 161.79(14) . . ?
O12 Mo1 O14 80.50(13) . . ?
O6 Mo1 O14 80.06(13) . . ?
O5 Mo1 O13 163.47(15) . . ?
O1 Mo1 O13 90.28(12) . . ?
O12 Mo1 O13 74.95(12) . . ?
O6 Mo1 O13 75.23(12) . . ?
O14 Mo1 O13 71.51(11) . . ?
O7 Mo2 O2 106.21(17) . . ?
O7 Mo2 O6 102.68(17) . . ?
O2 Mo2 O6 95.47(15) . . ?
O7 Mo2 O8 102.54(16) . . ?
O2 Mo2 O8 95.22(14) . . ?
O6 Mo2 O8 148.56(14) . . ?
O7 Mo2 O15 93.17(15) . . ?
O2 Mo2 O15 160.61(14) . . ?
O6 Mo2 O15 80.63(13) . . ?
O8 Mo2 O15 79.52(13) . . ?
O7 Mo2 O13 164.08(14) . . ?
O2 Mo2 O13 89.70(12) . . ?
O6 Mo2 O13 75.67(13) . . ?
O8 Mo2 O13 74.90(12) . . ?
O15 Mo2 O13 70.91(11) . . ?
O7 Mo2 Mo3 134.65(13) . . ?
O2 Mo2 Mo3 82.27(11) . . ?
O6 Mo2 Mo3 121.11(10) . . ?
O8 Mo2 Mo3 32.30(10) . . ?
O15 Mo2 Mo3 83.56(9) . . ?
O13 Mo2 Mo3 45.60(7) . . ?
O9 Mo3 O3 106.57(16) . . ?
O9 Mo3 O8 102.19(17) . . ?
O3 Mo3 O8 96.89(14) . . ?
O9 Mo3 O10 101.95(17) . . ?
O3 Mo3 O10 95.15(14) . . ?
O8 Mo3 O10 148.60(14) . . ?
O9 Mo3 O16 90.51(15) . . ?
O3 Mo3 O16 162.81(14) . . ?
O8 Mo3 O16 80.91(13) . . ?
O10 Mo3 O16 79.09(13) . . ?
O9 Mo3 O13 162.52(14) . . ?
O3 Mo3 O13 90.89(12) . . ?
O8 Mo3 O13 76.10(12) . . ?
O10 Mo3 O13 74.82(12) . . ?
O16 Mo3 O13 72.01(11) . . ?
O9 Mo3 Mo2 134.89(14) . . ?
O3 Mo3 Mo2 83.91(10) . . ?
O8 Mo3 Mo2 32.80(10) . . ?
O10 Mo3 Mo2 121.07(10) . . ?
O16 Mo3 Mo2 85.29(9) . . ?
O13 Mo3 Mo2 46.37(7) . . ?
O11 Mo4 O4 106.15(16) . . ?
O11 Mo4 O10 103.66(17) . . ?
O4 Mo4 O10 96.12(14) . . ?
O11 Mo4 O12 101.68(17) . . ?
O4 Mo4 O12 95.92(14) . . ?
O10 Mo4 O12 147.58(14) . . ?
O11 Mo4 O17 91.44(15) . . ?
O4 Mo4 O17 162.38(13) . . ?
O10 Mo4 O17 80.08(13) . . ?
O12 Mo4 O17 79.39(13) . . ?
O11 Mo4 O13 163.45(14) . . ?
O4 Mo4 O13 90.38(12) . . ?
O10 Mo4 O13 74.65(12) . . ?
O12 Mo4 O13 75.28(12) . . ?
O17 Mo4 O13 72.02(11) . . ?
N1 Mo5 O16 102.89(18) . . ?
N1 Mo5 O15 96.05(17) . . ?
O16 Mo5 O15 88.86(15) . . ?
N1 Mo5 O17 101.93(17) . . ?
O16 Mo5 O17 89.92(15) . . ?
O15 Mo5 O17 161.78(13) . . ?
N1 Mo5 O14 94.90(18) . . ?
O16 Mo5 O14 162.12(13) . . ?
O15 Mo5 O14 87.47(14) . . ?
O17 Mo5 O14 88.15(15) . . ?
N1 Mo5 O13 174.05(17) . . ?
O16 Mo5 O13 81.68(12) . . ?
O15 Mo5 O13 80.10(12) . . ?
O17 Mo5 O13 81.74(12) . . ?
O14 Mo5 O13 80.46(12) . . ?
O28 Mo6 O21 106.62(17) . . ?
O28 Mo6 O29 101.76(18) . . ?
O21 Mo6 O29 95.69(14) . . ?
O28 Mo6 O27 103.05(18) . . ?
O21 Mo6 O27 96.28(15) . . ?
O29 Mo6 O27 147.98(15) . . ?
O28 Mo6 O33 90.84(16) . . ?
O21 Mo6 O33 162.51(14) . . ?
O29 Mo6 O33 79.46(13) . . ?
O27 Mo6 O33 80.25(13) . . ?
O28 Mo6 O34 163.15(15) . . ?
O21 Mo6 O34 90.23(13) . . ?
O29 Mo6 O34 75.61(12) . . ?
O27 Mo6 O34 74.75(12) . . ?
O33 Mo6 O34 72.31(11) . . ?
O22 Mo7 O18 106.08(17) . . ?
O22 Mo7 O29 103.05(17) . . ?
O18 Mo7 O29 95.89(15) . . ?
O22 Mo7 O23 102.21(17) . . ?
O18 Mo7 O23 94.92(14) . . ?
O29 Mo7 O23 148.48(14) . . ?
O22 Mo7 O30 92.13(15) . . ?
O18 Mo7 O30 161.77(13) . . ?
O29 Mo7 O30 80.17(13) . . ?
O23 Mo7 O30 80.35(13) . . ?
O22 Mo7 O34 163.31(15) . . ?
O18 Mo7 O34 90.61(12) . . ?
O29 Mo7 O34 74.74(12) . . ?
O23 Mo7 O34 75.63(12) . . ?
O30 Mo7 O34 71.17(11) . . ?
O24 Mo8 O19 107.30(17) . . ?
O24 Mo8 O25 102.27(17) . . ?
O19 Mo8 O25 95.54(14) . . ?
O24 Mo8 O23 102.18(17) . . ?
O19 Mo8 O23 95.26(14) . . ?
O25 Mo8 O23 148.89(14) . . ?
O24 Mo8 O31 90.70(16) . . ?
O19 Mo8 O31 161.96(14) . . ?
O25 Mo8 O31 81.43(13) . . ?
O23 Mo8 O31 79.33(13) . . ?
O24 Mo8 O34 162.55(15) . . ?
O19 Mo8 O34 90.14(12) . . ?
O25 Mo8 O34 74.83(12) . . ?
O23 Mo8 O34 76.06(12) . . ?
O31 Mo8 O34 71.87(11) . . ?
O26 Mo9 O20 106.39(16) . . ?
O26 Mo9 O25 101.97(18) . . ?
O20 Mo9 O25 96.36(15) . . ?
O26 Mo9 O27 103.22(18) . . ?
O20 Mo9 O27 96.70(15) . . ?
O25 Mo9 O27 146.95(14) . . ?
O26 Mo9 O32 91.57(15) . . ?
O20 Mo9 O32 162.02(13) . . ?
O25 Mo9 O32 78.72(13) . . ?
O27 Mo9 O32 79.53(13) . . ?
O26 Mo9 O34 162.60(14) . . ?
O20 Mo9 O34 91.00(12) . . ?
O25 Mo9 O34 74.88(12) . . ?
O27 Mo9 O34 74.66(12) . . ?
O32 Mo9 O34 71.03(11) . . ?
N4 Mo10 O32 99.75(16) . . ?
N4 Mo10 O30 97.40(16) . . ?
O32 Mo10 O30 162.76(13) . . ?
N4 Mo10 O33 99.22(18) . . ?
O32 Mo10 O33 90.87(15) . . ?
O30 Mo10 O33 88.12(15) . . ?
N4 Mo10 O31 98.17(17) . . ?
O32 Mo10 O31 90.02(14) . . ?
O30 Mo10 O31 85.80(14) . . ?
O33 Mo10 O31 162.18(13) . . ?
N4 Mo10 O34 178.12(16) . . ?
O32 Mo10 O34 81.93(12) . . ?
O30 Mo10 O34 80.90(12) . . ?
O33 Mo10 O34 81.57(12) . . ?
O31 Mo10 O34 80.94(12) . . ?
Mo1 O1 Dy1 133.44(16) . . ?
Mo2 O2 Dy1 134.50(17) . . ?
Mo3 O3 Dy1 133.24(16) . . ?
Mo4 O4 Dy1 133.85(16) . . ?
Mo2 O6 Mo1 115.83(17) . . ?
Mo3 O8 Mo2 114.90(16) . . ?
Mo4 O10 Mo3 115.10(16) . . ?
Mo1 O12 Mo4 115.72(17) . . ?
Mo5 O13 Mo3 100.37(11) . . ?
Mo5 O13 Mo4 100.49(12) . . ?
Mo3 O13 Mo4 88.87(10) . . ?
Mo5 O13 Mo2 100.59(11) . . ?
Mo3 O13 Mo2 88.03(10) . . ?
Mo4 O13 Mo2 158.91(13) . . ?
Mo5 O13 Mo1 100.49(12) . . ?
Mo3 O13 Mo1 159.13(13) . . ?
Mo4 O13 Mo1 87.99(10) . . ?
Mo2 O13 Mo1 87.53(10) . . ?
C1 O14 Mo5 124.9(3) . . ?
C1 O14 Mo1 119.9(4) . . ?
Mo5 O14 Mo1 107.53(14) . . ?
C2 O15 Mo5 125.7(4) . . ?
C2 O15 Mo2 123.6(4) . . ?
Mo5 O15 Mo2 108.40(13) . . ?
C3 O16 Mo5 128.3(4) . . ?
C3 O16 Mo3 121.4(4) . . ?
Mo5 O16 Mo3 105.94(14) . . ?
C4 O17 Mo5 122.8(3) . . ?
C4 O17 Mo4 117.8(3) . . ?
Mo5 O17 Mo4 105.74(14) . . ?
Mo7 O18 Dy1 133.86(16) . . ?
Mo8 O19 Dy1 134.32(16) . . ?
Mo9 O20 Dy1 132.90(16) . . ?
Mo6 O21 Dy1 134.64(17) . . ?
Mo7 O23 Mo8 114.99(16) . . ?
Mo9 O25 Mo8 115.53(16) . . ?
Mo9 O27 Mo6 115.32(16) . . ?
Mo6 O29 Mo7 115.63(17) . . ?
C5 O30 Mo10 129.0(3) . . ?
C5 O30 Mo7 123.5(3) . . ?
Mo10 O30 Mo7 107.44(14) . . ?
C6 O31 Mo10 121.5(3) . . ?
C6 O31 Mo8 117.1(3) . . ?
Mo10 O31 Mo8 106.47(14) . . ?
C7 O32 Mo10 126.9(4) . . ?
C7 O32 Mo9 124.1(3) . . ?
Mo10 O32 Mo9 106.27(13) . . ?
C8 O33 Mo10 123.8(3) . . ?
C8 O33 Mo6 117.8(3) . . ?
Mo10 O33 Mo6 105.70(14) . . ?
Mo10 O34 Mo6 100.41(11) . . ?
Mo10 O34 Mo9 100.76(11) . . ?
Mo6 O34 Mo9 88.43(10) . . ?
Mo10 O34 Mo8 100.65(12) . . ?
Mo6 O34 Mo8 158.93(13) . . ?
Mo9 O34 Mo8 88.17(10) . . ?
Mo10 O34 Mo7 100.48(11) . . ?
Mo6 O34 Mo7 87.85(10) . . ?
Mo9 O34 Mo7 158.76(13) . . ?
Mo8 O34 Mo7 87.83(10) . . ?
N2 N1 Mo5 167.2(4) . . ?
N1 N2 C9 119.2(5) . . ?
O36 N3 O35 121.9(8) . . ?
O36 N3 C14 119.1(9) . . ?
O35 N3 C14 118.9(9) . . ?
N5 N4 Mo10 174.2(4) . . ?
N4 N5 C15 119.2(5) . . ?
O37 N6 O38 122.7(6) . . ?
O37 N6 C20 119.2(6) . . ?
O38 N6 C20 118.1(7) . . ?
C29 N7 C25 113.3(6) . . ?
C29 N7 C21 111.2(6) . . ?
C25 N7 C21 106.0(6) . . ?
C29 N7 C33 110.3(6) . . ?
C25 N7 C33 107.3(5) . . ?
C21 N7 C33 108.5(6) . . ?
C41 N8 C45 112.8(5) . . ?
C41 N8 C37 108.3(5) . . ?
C45 N8 C37 109.3(5) . . ?
C41 N8 C49 108.5(5) . . ?
C45 N8 C49 107.7(5) . . ?
C37 N8 C49 110.2(6) . . ?
C65 N9 C57 111.4(5) . . ?
C65 N9 C61 110.9(5) . . ?
C57 N9 C61 106.5(4) . . ?
C65 N9 C53 106.1(4) . . ?
C57 N9 C53 110.7(5) . . ?
C61 N9 C53 111.3(5) . . ?
N2 C9 C10 116.7(5) . . ?
N2 C9 C11 123.6(5) . . ?
C10 C9 C11 119.7(5) . . ?
C12 C10 C9 119.2(6) . . ?
C13 C11 C9 120.0(6) . . ?
C10 C12 C14 120.1(6) . . ?
C14 C13 C11 119.5(6) . . ?
C13 C14 C12 121.3(6) . . ?
C13 C14 N3 118.9(8) . . ?
C12 C14 N3 119.8(7) . . ?
N5 C15 C17 117.0(5) . . ?
N5 C15 C16 124.0(4) . . ?
C17 C15 C16 119.0(5) . . ?
C18 C16 C15 120.1(5) . . ?
C19 C17 C15 120.6(6) . . ?
C16 C18 C20 118.5(6) . . ?
C20 C19 C17 119.2(5) . . ?
C19 C20 C18 122.5(5) . . ?
C19 C20 N6 119.6(5) . . ?
C18 C20 N6 117.9(6) . . ?
C22 C21 N7 120.4(8) . . ?
C21 C22 C23 115.6(11) . . ?
C22 C23 C24 115.6(13) . . ?
C26 C25 N7 115.6(7) . . ?
C25 C26 C27 115.5(9) . . ?
C28 C27 C26 115.5(10) . . ?
C30 C29 N7 117.6(8) . . ?
C29 C30 C31 116.0(11) . . ?
C32 C31 C30 111.5(16) . . ?
C34 C33 N7 116.9(7) . . ?
C33 C34 C35 117.0(9) . . ?
C36 C35 C34 114.9(12) . . ?
C38 C37 N8 117.5(6) . . ?
C37 C38 C39 110.3(7) . . ?
C40 C39 C38 121.8(10) . . ?
N8 C41 C42 115.9(6) . . ?
C43 C42 C41 110.4(8) . . ?
C44 C43 C42 113.5(9) . . ?
C46 C45 N8 115.1(5) . . ?
C45 C46 C47 111.7(5) . . ?
C48 C47 C46 113.2(6) . . ?
C50 C49 N8 116.0(6) . . ?
C49 C50 C51 111.6(8) . . ?
C52 C51 C50 114.7(11) . . ?
C54 C53 N9 116.6(5) . . ?
C53 C54 C55 109.4(7) . . ?
C56 C55 C54 112.6(10) . . ?
N9 C57 C58 115.5(4) . . ?
C57 C58 C59 111.3(5) . . ?
C60 C59 C58 113.5(7) . . ?
C62 C61 N9 115.7(5) . . ?
C61 C62 C63 111.9(7) . . ?
C64 C63 C62 109.1(11) . . ?
N9 C65 C66 114.9(5) . . ?
C65 C66 C67 109.9(7) . . ?
C68 C67 C66 116.4(9) . . ?
Cl2 C69 Cl3 111.3(6) . . ?
Cl2 C69 Cl1 109.3(8) . . ?
Cl3 C69 Cl1 110.7(7) . . ?
Cl4 C70 Cl5 105.7(13) . . ?
Cl4 C70 Cl6 113.4(14) . . ?
Cl5 C70 Cl6 102.1(13) . . ?
####################################################################### 
# 
# 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_HoMo10
_database_code_depnum_ccdc_archive 'CCDC 1482840'
_audit_update_record             
;
2016-05-31 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;

_chemical_formula_moiety         'C20 H32 Ho Mo10 N6 O38, 3(C16 H36 N), C H Cl3'
_chemical_formula_sum            'C69 H141 Cl3 Ho Mo10 N9 O38'
_chemical_formula_weight         2935.58

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'
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'
Cl Cl 0.1484 0.1585 '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'
Ho Ho -0.2175 4.6783 '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 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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

_cell_length_a                   25.8182(6)
_cell_length_b                   21.3845(5)
_cell_length_c                   19.7951(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.8660(10)
_cell_angle_gamma                90
_cell_volume                     10459.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      30.19

_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_F_000             5840
_exptl_absorpt_coefficient_mu    2.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            229874
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.824
_diffrn_reflns_theta_max         30.608
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             32111
_reflns_number_gt                23099
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+24.4217P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         32111
_refine_ls_number_parameters     1226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.727
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.285

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
Ho1 Ho 0.22447(2) 0.02589(2) 0.40668(2) 0.02213(5) Uani 1 1 d . . . . .
Mo1 Mo 0.11518(2) 0.14242(2) 0.31807(2) 0.02810(9) Uani 1 1 d . . . . .
Mo2 Mo 0.07197(2) 0.00726(2) 0.35169(2) 0.02101(8) Uani 1 1 d . . . . .
Mo3 Mo 0.13208(2) -0.05871(2) 0.24843(2) 0.02728(9) Uani 1 1 d . . . . .
Mo4 Mo 0.17485(2) 0.07595(2) 0.21416(2) 0.03327(10) Uani 1 1 d . . . . .
Mo5 Mo 0.03833(2) 0.05459(2) 0.18070(2) 0.02722(9) Uani 1 1 d . . . . .
Mo6 Mo 0.27986(2) 0.07510(2) 0.59863(2) 0.02421(8) Uani 1 1 d . . . . .
Mo7 Mo 0.29058(2) -0.07229(2) 0.56938(2) 0.02511(8) Uani 1 1 d . . . . .
Mo8 Mo 0.36725(2) -0.04025(2) 0.47115(2) 0.02687(9) Uani 1 1 d . . . . .
Mo9 Mo 0.35667(2) 0.10683(2) 0.50034(2) 0.02755(9) Uani 1 1 d . . . . .
Mo10 Mo 0.40585(2) 0.01008(2) 0.64302(2) 0.02738(9) Uani 1 1 d . . . . .
Cl1 Cl 0.2074(2) -0.0412(4) 0.7912(3) 0.243(4) Uani 1 1 d . . . . .
Cl2A Cl 0.3182(3) -0.0479(4) 0.8324(4) 0.145(2) Uani 0.7 1 d . . P A 1
Cl3A Cl 0.2582(6) 0.0669(4) 0.8148(6) 0.296(7) Uani 0.7 1 d . . P A 1
Cl2B Cl 0.3056(11) -0.0774(8) 0.7861(11) 0.212(11) Uani 0.3 1 d . . P A 2
Cl3B Cl 0.3213(6) 0.0387(8) 0.8569(7) 0.145(5) Uani 0.3 1 d . . P A 2
O1 O 0.17397(13) 0.11906(16) 0.38191(17) 0.0274(7) Uani 1 1 d . . . . .
O2 O 0.13599(12) 0.00297(15) 0.41309(16) 0.0242(6) Uani 1 1 d . . . . .
O3 O 0.18806(12) -0.05510(16) 0.32350(17) 0.0266(7) Uani 1 1 d . . . . .
O4 O 0.22481(13) 0.06112(18) 0.29330(17) 0.0310(8) Uani 1 1 d . . . . .
O5 O 0.10267(17) 0.21712(17) 0.3384(2) 0.0441(10) Uani 1 1 d . . . . .
O6 O 0.06693(13) 0.09671(15) 0.35613(17) 0.0266(7) Uani 1 1 d . . . . .
O7 O 0.02653(13) -0.01605(18) 0.39394(18) 0.0320(8) Uani 1 1 d . . . . .
O8 O 0.07877(13) -0.06443(15) 0.29862(17) 0.0260(7) Uani 1 1 d . . . . .
O9 O 0.13094(16) -0.1319(2) 0.2151(2) 0.0438(10) Uani 1 1 d . . . . .
O10 O 0.16224(14) -0.0105(2) 0.18847(18) 0.0371(9) Uani 1 1 d . . . . .
O11 O 0.20752(16) 0.1024(3) 0.1567(2) 0.0556(13) Uani 1 1 d . . . . .
O12 O 0.14919(14) 0.15195(19) 0.2444(2) 0.0384(9) Uani 1 1 d . . . . .
O13 O 0.10912(12) 0.04315(15) 0.26592(15) 0.0222(6) Uani 1 1 d . . . . .
O14 O 0.04243(14) 0.14069(16) 0.22398(18) 0.0324(8) Uani 1 1 d . . . . .
O15 O 0.00289(12) 0.02635(16) 0.25283(17) 0.0256(7) Uani 1 1 d . . . . .
O16 O 0.05467(14) -0.03268(18) 0.16232(17) 0.0326(8) Uani 1 1 d . . . . .
O17 O 0.09331(15) 0.0838(2) 0.13464(19) 0.0406(9) Uani 1 1 d . . . . .
O18 O 0.22977(12) 0.07034(16) 0.51815(16) 0.0254(7) Uani 1 1 d . . . . .
O19 O 0.23942(12) -0.05532(16) 0.49193(17) 0.0264(7) Uani 1 1 d . . . . .
O20 O 0.30501(13) -0.02847(17) 0.40738(17) 0.0296(7) Uani 1 1 d . . . . .
O21 O 0.29651(13) 0.09879(16) 0.43242(17) 0.0287(7) Uani 1 1 d . . . . .
O22 O 0.25270(16) 0.1171(2) 0.6526(2) 0.0418(9) Uani 1 1 d . . . . .
O23 O 0.27190(13) -0.00908(16) 0.62697(17) 0.0282(7) Uani 1 1 d . . . . .
O24 O 0.27250(15) -0.13956(18) 0.6015(2) 0.0404(9) Uani 1 1 d . . . . .
O25 O 0.34112(13) -0.10270(16) 0.52315(19) 0.0307(7) Uani 1 1 d . . . . .
O26 O 0.40589(15) -0.0834(2) 0.4330(2) 0.0425(10) Uani 1 1 d . . . . .
O27 O 0.39439(13) 0.04192(18) 0.46648(18) 0.0308(7) Uani 1 1 d . . . . .
O28 O 0.38760(17) 0.1718(2) 0.4817(2) 0.0451(10) Uani 1 1 d . . . . .
O29 O 0.32353(14) 0.13540(16) 0.56934(18) 0.0305(7) Uani 1 1 d . . . . .
O30 O 0.33738(12) 0.01553(14) 0.55299(16) 0.0209(6) Uani 1 1 d . . . . .
O31 O 0.35884(14) 0.06433(18) 0.68460(18) 0.0326(8) Uani 1 1 d . . . . .
O32 O 0.36783(14) -0.06618(17) 0.65954(19) 0.0345(8) Uani 1 1 d . . . . .
O33 O 0.43370(13) -0.03732(18) 0.57398(19) 0.0340(8) Uani 1 1 d . . . . .
O34 O 0.42438(13) 0.08809(18) 0.59887(18) 0.0321(8) Uani 1 1 d . . . . .
O35 O -0.2729(3) -0.0610(4) 0.0042(5) 0.119(3) Uani 1 1 d . . . . .
O36 O -0.2996(2) 0.0149(4) -0.0664(4) 0.095(2) Uani 1 1 d . . . . .
O37 O 0.5860(3) 0.1023(4) 1.0730(4) 0.111(3) Uani 1 1 d . . . . .
O38 O 0.4997(3) 0.0991(4) 1.0593(3) 0.107(3) Uani 1 1 d . . . . .
N1 N -0.01995(17) 0.0705(2) 0.1087(2) 0.0347(10) Uani 1 1 d . . . . .
N2 N -0.05707(19) 0.0911(3) 0.0583(3) 0.0477(13) Uani 1 1 d . . . . .
N3 N -0.2646(2) -0.0128(4) -0.0225(4) 0.0691(19) Uani 1 1 d . . . . .
N4 N 0.46474(17) 0.0046(2) 0.7167(2) 0.0354(10) Uani 1 1 d . . . . .
N5 N 0.50854(18) -0.0009(3) 0.7645(2) 0.0442(12) Uani 1 1 d . . . . .
N6 N 0.5387(4) 0.0908(4) 1.0381(4) 0.078(2) Uani 1 1 d . . . . .
N7 N 0.08847(16) 0.14379(19) 0.5673(2) 0.0286(8) Uani 1 1 d . . . . .
N8 N 0.36509(19) 0.1604(3) 0.2494(3) 0.0449(12) Uani 1 1 d . . . . .
N9 N 0.27681(17) -0.2439(2) 0.3839(2) 0.0303(9) Uani 1 1 d . . . . .
C1 C 0.0226(3) 0.1965(3) 0.1873(4) 0.0598(19) Uani 1 1 d . . . . .
H1A H 0.0509 0.2155 0.1701 0.090 Uiso 1 1 calc R U . . .
H1B H 0.0121 0.2257 0.2192 0.090 Uiso 1 1 calc R U . . .
H1C H -0.0090 0.1870 0.1472 0.090 Uiso 1 1 calc R U . . .
C2 C -0.0459(2) 0.0526(3) 0.2605(3) 0.0364(12) Uani 1 1 d . . . . .
H2A H -0.0372 0.0884 0.2927 0.055 Uiso 1 1 calc R U . . .
H2B H -0.0652 0.0210 0.2797 0.055 Uiso 1 1 calc R U . . .
H2C H -0.0689 0.0665 0.2143 0.055 Uiso 1 1 calc R U . . .
C3 C 0.0362(3) -0.0670(3) 0.0992(3) 0.0529(17) Uani 1 1 d . . . . .
H3A H -0.0024 -0.0591 0.0778 0.079 Uiso 1 1 calc R U . . .
H3B H 0.0420 -0.1118 0.1095 0.079 Uiso 1 1 calc R U . . .
H3C H 0.0563 -0.0542 0.0665 0.079 Uiso 1 1 calc R U . . .
C4 C 0.0860(3) 0.1026(5) 0.0664(3) 0.071(3) Uani 1 1 d . . . . .
H4A H 0.0474 0.1010 0.0405 0.106 Uiso 1 1 calc R U . . .
H4B H 0.1061 0.0747 0.0437 0.106 Uiso 1 1 calc R U . . .
H4C H 0.0993 0.1455 0.0660 0.106 Uiso 1 1 calc R U . . .
C5 C 0.3787(3) 0.1191(4) 0.7252(4) 0.061(2) Uani 1 1 d . . . . .
H5A H 0.4139 0.1100 0.7592 0.092 Uiso 1 1 calc R U . . .
H5B H 0.3530 0.1319 0.7506 0.092 Uiso 1 1 calc R U . . .
H5C H 0.3828 0.1528 0.6937 0.092 Uiso 1 1 calc R U . . .
C6 C 0.3907(3) -0.1185(4) 0.7003(6) 0.101(4) Uani 1 1 d . . . . .
H6A H 0.4114 -0.1429 0.6751 0.152 Uiso 1 1 calc R U . . .
H6B H 0.3619 -0.1445 0.7084 0.152 Uiso 1 1 calc R U . . .
H6C H 0.4149 -0.1045 0.7457 0.152 Uiso 1 1 calc R U . . .
C7 C 0.4872(3) -0.0485(6) 0.5786(5) 0.105(4) Uani 1 1 d . . . . .
H7A H 0.5049 -0.0090 0.5732 0.158 Uiso 1 1 calc R U . . .
H7B H 0.4893 -0.0776 0.5412 0.158 Uiso 1 1 calc R U . . .
H7C H 0.5054 -0.0668 0.6248 0.158 Uiso 1 1 calc R U . . .
C8 C 0.4756(3) 0.1151(4) 0.6104(4) 0.065(2) Uani 1 1 d . . . . .
H8A H 0.4956 0.1121 0.6606 0.098 Uiso 1 1 calc R U . . .
H8B H 0.4716 0.1591 0.5962 0.098 Uiso 1 1 calc R U . . .
H8C H 0.4955 0.0928 0.5824 0.098 Uiso 1 1 calc R U . . .
C9 C -0.1076(2) 0.0622(3) 0.0406(3) 0.0418(14) Uani 1 1 d . . . . .
C10 C -0.1193(2) 0.0093(3) 0.0728(3) 0.0428(13) Uani 1 1 d . . . . .
H10 H -0.0918 -0.0098 0.1096 0.051 Uiso 1 1 calc R U . . .
C11 C -0.1483(3) 0.0898(4) -0.0141(4) 0.070(2) Uani 1 1 d . . . . .
H11 H -0.1408 0.1265 -0.0365 0.084 Uiso 1 1 calc R U . . .
C12 C -0.1709(3) -0.0166(3) 0.0525(4) 0.0524(16) Uani 1 1 d . . . . .
H12 H -0.1791 -0.0531 0.0748 0.063 Uiso 1 1 calc R U . . .
C13 C -0.1990(3) 0.0638(5) -0.0351(4) 0.076(3) Uani 1 1 d . . . . .
H13 H -0.2263 0.0816 -0.0732 0.091 Uiso 1 1 calc R U . . .
C14 C -0.2101(2) 0.0128(4) -0.0016(4) 0.0509(16) Uani 1 1 d . . . . .
C15 C 0.5137(3) 0.0169(4) 0.8328(3) 0.0547(18) Uani 1 1 d . . . . .
C16 C 0.5656(3) 0.0200(4) 0.8798(3) 0.065(2) Uani 1 1 d . . . . .
H16 H 0.5954 0.0050 0.8655 0.078 Uiso 1 1 calc R U . . .
C17 C 0.4693(3) 0.0358(4) 0.8567(4) 0.0567(18) Uani 1 1 d . . . . .
H17 H 0.4334 0.0312 0.8266 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5746(3) 0.0444(4) 0.9467(4) 0.0606(19) Uani 1 1 d . . . . .
H18 H 0.6102 0.0468 0.9782 0.073 Uiso 1 1 calc R U . . .
C19 C 0.4778(3) 0.0612(4) 0.9243(4) 0.065(2) Uani 1 1 d . . . . .
H19 H 0.4481 0.0748 0.9398 0.078 Uiso 1 1 calc R U . . .
C20 C 0.5294(3) 0.0659(4) 0.9676(4) 0.063(2) Uani 1 1 d . . . . .
C21 C 0.1074(2) 0.1535(3) 0.6466(3) 0.0338(11) Uani 1 1 d . . . . .
H21A H 0.1414 0.1297 0.6661 0.041 Uiso 1 1 calc R U . . .
H21B H 0.1160 0.1984 0.6560 0.041 Uiso 1 1 calc R U . . .
C22 C 0.0677(2) 0.1342(3) 0.6862(3) 0.0373(12) Uani 1 1 d . . . . .
H22A H 0.0558 0.0906 0.6736 0.045 Uiso 1 1 calc R U . . .
H22B H 0.0355 0.1616 0.6722 0.045 Uiso 1 1 calc R U . . .
C23 C 0.0939(3) 0.1389(3) 0.7655(3) 0.0467(14) Uani 1 1 d . . . . .
H23A H 0.1232 0.1075 0.7799 0.056 Uiso 1 1 calc R U . . .
H23B H 0.1104 0.1808 0.7768 0.056 Uiso 1 1 calc R U . . .
C24 C 0.0545(3) 0.1287(3) 0.8074(3) 0.0563(18) Uani 1 1 d . . . . .
H24A H 0.0264 0.1611 0.7954 0.084 Uiso 1 1 calc R U . . .
H24B H 0.0737 0.1309 0.8580 0.084 Uiso 1 1 calc R U . . .
H24C H 0.0376 0.0874 0.7963 0.084 Uiso 1 1 calc R U . . .
C25 C 0.1350(2) 0.1608(3) 0.5367(3) 0.0349(11) Uani 1 1 d . . . . .
H25A H 0.1684 0.1398 0.5651 0.042 Uiso 1 1 calc R U . . .
H25B H 0.1264 0.1443 0.4880 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1459(2) 0.2300(3) 0.5351(4) 0.0424(13) Uani 1 1 d . . . . .
H26A H 0.1524 0.2476 0.5831 0.051 Uiso 1 1 calc R U . . .
H26B H 0.1138 0.2511 0.5036 0.051 Uiso 1 1 calc R U . . .
C27 C 0.1952(3) 0.2425(3) 0.5090(4) 0.0495(15) Uani 1 1 d . . . . .
H27A H 0.2284 0.2284 0.5451 0.059 Uiso 1 1 calc R U . . .
H27B H 0.1918 0.2181 0.4654 0.059 Uiso 1 1 calc R U . . .
C28 C 0.2001(3) 0.3107(4) 0.4941(5) 0.068(2) Uani 1 1 d . . . . .
H28A H 0.1677 0.3245 0.4576 0.102 Uiso 1 1 calc R U . . .
H28B H 0.2321 0.3174 0.4778 0.102 Uiso 1 1 calc R U . . .
H28C H 0.2039 0.3349 0.5374 0.102 Uiso 1 1 calc R U . . .
C29 C 0.03937(19) 0.1846(3) 0.5367(3) 0.0329(11) Uani 1 1 d . . . . .
H29A H 0.0490 0.2283 0.5519 0.039 Uiso 1 1 calc R U . . .
H29B H 0.0104 0.1713 0.5571 0.039 Uiso 1 1 calc R U . . .
C30 C 0.0167(2) 0.1837(3) 0.4561(3) 0.0361(11) Uani 1 1 d . . . . .
H30A H 0.0470 0.1860 0.4350 0.043 Uiso 1 1 calc R U . . .
H30B H -0.0026 0.1438 0.4412 0.043 Uiso 1 1 calc R U . . .
C31 C -0.0214(3) 0.2372(3) 0.4293(3) 0.0465(14) Uani 1 1 d . . . . .
H31A H -0.0515 0.2350 0.4508 0.056 Uiso 1 1 calc R U . . .
H31B H -0.0020 0.2771 0.4441 0.056 Uiso 1 1 calc R U . . .
C32 C -0.0441(3) 0.2364(4) 0.3506(4) 0.0573(18) Uani 1 1 d . . . . .
H32A H -0.0144 0.2369 0.3290 0.086 Uiso 1 1 calc R U . . .
H32B H -0.0670 0.2733 0.3352 0.086 Uiso 1 1 calc R U . . .
H32C H -0.0658 0.1985 0.3359 0.086 Uiso 1 1 calc R U . . .
C33 C 0.0729(2) 0.0761(2) 0.5487(3) 0.0282(9) Uani 1 1 d . . . . .
H33A H 0.0643 0.0712 0.4969 0.034 Uiso 1 1 calc R U . . .
H33B H 0.0395 0.0669 0.5618 0.034 Uiso 1 1 calc R U . . .
C34 C 0.1156(2) 0.0280(2) 0.5839(3) 0.0332(11) Uani 1 1 d . . . . .
H34A H 0.1486 0.0348 0.5690 0.040 Uiso 1 1 calc R U . . .
H34B H 0.1254 0.0330 0.6358 0.040 Uiso 1 1 calc R U . . .
C35 C 0.0941(2) -0.0374(2) 0.5637(3) 0.0343(11) Uani 1 1 d . . . . .
H35A H 0.0597 -0.0426 0.5757 0.041 Uiso 1 1 calc R U . . .
H35B H 0.0863 -0.0426 0.5120 0.041 Uiso 1 1 calc R U . . .
C36 C 0.1332(3) -0.0874(3) 0.6003(4) 0.0506(16) Uani 1 1 d . . . . .
H36A H 0.1673 -0.0826 0.5885 0.076 Uiso 1 1 calc R U . . .
H36B H 0.1177 -0.1286 0.5847 0.076 Uiso 1 1 calc R U . . .
H36C H 0.1400 -0.0836 0.6515 0.076 Uiso 1 1 calc R U . . .
C37 C 0.3213(3) 0.1766(4) 0.2842(5) 0.072(2) Uani 1 1 d . . . . .
H37A H 0.3346 0.1647 0.3347 0.086 Uiso 1 1 calc R U . . .
H37B H 0.2891 0.1507 0.2623 0.086 Uiso 1 1 calc R U . . .
C38 C 0.3035(4) 0.2456(5) 0.2799(7) 0.107(4) Uani 1 1 d . . . . .
H38A H 0.2838 0.2578 0.2309 0.128 Uiso 0.5 1 calc R U P B 1
H38B H 0.3347 0.2740 0.2983 0.128 Uiso 0.5 1 calc R U P B 1
H38C H 0.3256 0.2668 0.3231 0.128 Uiso 0.5 1 calc R U P C 2
H38D H 0.3130 0.2647 0.2395 0.128 Uiso 0.5 1 calc R U P C 2
C39A C 0.2640(9) 0.2452(11) 0.3300(13) 0.052(4) Uani 0.5 1 d . . P D 1
H39A H 0.2356 0.2130 0.3137 0.062 Uiso 0.5 1 calc R U P D 1
H39B H 0.2850 0.2353 0.3792 0.062 Uiso 0.5 1 calc R U P D 1
C40A C 0.2383(8) 0.3097(10) 0.3268(9) 0.096(7) Uani 0.5 1 d . . P D 1
H40A H 0.2135 0.3100 0.3561 0.144 Uiso 0.5 1 calc R U P D 1
H40B H 0.2182 0.3194 0.2779 0.144 Uiso 0.5 1 calc R U P D 1
H40C H 0.2667 0.3411 0.3445 0.144 Uiso 0.5 1 calc R U P D 1
C39B C 0.2452(6) 0.2608(8) 0.2720(11) 0.075(5) Uani 0.5 1 d . . P D 2
H39C H 0.2355 0.3040 0.2551 0.090 Uiso 0.5 1 calc R U P D 2
H39D H 0.2199 0.2307 0.2412 0.090 Uiso 0.5 1 calc R U P D 2
C40B C 0.2490(10) 0.2530(14) 0.3457(15) 0.079(7) Uani 0.5 1 d . . P D 2
H40D H 0.2135 0.2607 0.3528 0.119 Uiso 0.5 1 calc R U P D 2
H40E H 0.2754 0.2827 0.3739 0.119 Uiso 0.5 1 calc R U P D 2
H40F H 0.2606 0.2102 0.3604 0.119 Uiso 0.5 1 calc R U P D 2
C41 C 0.4140(3) 0.2030(4) 0.2755(4) 0.0590(18) Uani 1 1 d . . . . .
H41A H 0.4420 0.1894 0.2534 0.071 Uiso 1 1 calc R U . . .
H41B H 0.4031 0.2460 0.2589 0.071 Uiso 1 1 calc R U . . .
C42 C 0.4388(4) 0.2049(4) 0.3533(4) 0.075(2) Uani 1 1 d . . . . .
H42A H 0.4495 0.1621 0.3710 0.090 Uiso 1 1 calc R U . . .
H42B H 0.4119 0.2205 0.3761 0.090 Uiso 1 1 calc R U . . .
C43 C 0.4880(4) 0.2469(5) 0.3727(5) 0.085(3) Uani 1 1 d . . . . .
H43A H 0.5138 0.2324 0.3476 0.102 Uiso 1 1 calc R U . . .
H43B H 0.4767 0.2899 0.3565 0.102 Uiso 1 1 calc R U . . .
C44 C 0.5157(4) 0.2480(7) 0.4498(5) 0.114(4) Uani 1 1 d . . . . .
H44A H 0.4899 0.2603 0.4751 0.171 Uiso 1 1 calc R U . . .
H44B H 0.5455 0.2782 0.4597 0.171 Uiso 1 1 calc R U . . .
H44C H 0.5301 0.2063 0.4653 0.171 Uiso 1 1 calc R U . . .
C45 C 0.3808(2) 0.0933(3) 0.2648(4) 0.0505(16) Uani 1 1 d . . . . .
H45A H 0.4110 0.0839 0.2448 0.061 Uiso 1 1 calc R U . . .
H45B H 0.3949 0.0883 0.3166 0.061 Uiso 1 1 calc R U . . .
C46 C 0.3372(3) 0.0458(3) 0.2374(4) 0.0532(16) Uani 1 1 d . . . . .
H46A H 0.3254 0.0472 0.1852 0.064 Uiso 1 1 calc R U . . .
H46B H 0.3057 0.0564 0.2541 0.064 Uiso 1 1 calc R U . . .
C47 C 0.3562(3) -0.0202(3) 0.2615(4) 0.0508(16) Uani 1 1 d . . . . .
H47A H 0.3855 -0.0325 0.2411 0.061 Uiso 1 1 calc R U . . .
H47B H 0.3710 -0.0210 0.3135 0.061 Uiso 1 1 calc R U . . .
C48 C 0.3107(3) -0.0661(4) 0.2390(4) 0.064(2) Uani 1 1 d . . . . .
H48A H 0.2819 -0.0544 0.2597 0.096 Uiso 1 1 calc R U . . .
H48B H 0.3240 -0.1080 0.2552 0.096 Uiso 1 1 calc R U . . .
H48C H 0.2965 -0.0660 0.1874 0.096 Uiso 1 1 calc R U . . .
C49 C 0.3409(3) 0.1730(4) 0.1713(4) 0.062(2) Uani 1 1 d . . . . .
H49A H 0.3061 0.1503 0.1551 0.074 Uiso 1 1 calc R U . . .
H49B H 0.3327 0.2182 0.1651 0.074 Uiso 1 1 calc R U . . .
C50 C 0.3743(3) 0.1555(4) 0.1243(4) 0.069(2) Uani 1 1 d . . . . .
H50A H 0.3723 0.1097 0.1167 0.082 Uiso 1 1 calc R U . . .
H50B H 0.4126 0.1665 0.1476 0.082 Uiso 1 1 calc R U . . .
C51 C 0.3554(5) 0.1884(6) 0.0535(5) 0.100(3) Uani 1 1 d . . . . .
H51A H 0.3159 0.1814 0.0341 0.121 Uiso 1 1 calc R U . . .
H51B H 0.3609 0.2339 0.0620 0.121 Uiso 1 1 calc R U . . .
C52 C 0.3801(5) 0.1712(6) 0.0010(5) 0.104(4) Uani 1 1 d . . . . .
H52A H 0.4182 0.1838 0.0159 0.156 Uiso 1 1 calc R U . . .
H52B H 0.3615 0.1920 -0.0436 0.156 Uiso 1 1 calc R U . . .
H52C H 0.3777 0.1257 -0.0057 0.156 Uiso 1 1 calc R U . . .
C53 C 0.2908(2) -0.2936(3) 0.4416(3) 0.0392(12) Uani 1 1 d . . . . .
H53A H 0.2571 -0.3160 0.4413 0.047 Uiso 1 1 calc R U . . .
H53B H 0.3154 -0.3244 0.4299 0.047 Uiso 1 1 calc R U . . .
C54 C 0.3169(3) -0.2695(3) 0.5156(3) 0.0495(15) Uani 1 1 d . . . . .
H54A H 0.3480 -0.2424 0.5157 0.059 Uiso 1 1 calc R U . . .
H54B H 0.2905 -0.2441 0.5313 0.059 Uiso 1 1 calc R U . . .
C55 C 0.3362(3) -0.3232(4) 0.5661(4) 0.064(2) Uani 1 1 d . . . . .
H55A H 0.3617 -0.3491 0.5493 0.077 Uiso 1 1 calc R U . . .
H55B H 0.3048 -0.3498 0.5663 0.077 Uiso 1 1 calc R U . . .
C56 C 0.3641(4) -0.3015(5) 0.6412(4) 0.087(3) Uani 1 1 d . . . . .
H56A H 0.3965 -0.2775 0.6419 0.130 Uiso 1 1 calc R U . . .
H56B H 0.3744 -0.3380 0.6722 0.130 Uiso 1 1 calc R U . . .
H56C H 0.3392 -0.2752 0.6579 0.130 Uiso 1 1 calc R U . . .
C57 C 0.2400(2) -0.1938(2) 0.4006(3) 0.0332(11) Uani 1 1 d . . . . .
H57A H 0.2577 -0.1768 0.4482 0.040 Uiso 1 1 calc R U . . .
H57B H 0.2364 -0.1591 0.3663 0.040 Uiso 1 1 calc R U . . .
C58 C 0.1838(2) -0.2167(3) 0.3983(3) 0.0428(13) Uani 1 1 d . . . . .
H58A H 0.1626 -0.2248 0.3488 0.051 Uiso 1 1 calc R U . . .
H58B H 0.1868 -0.2564 0.4249 0.051 Uiso 1 1 calc R U . . .
C59 C 0.1548(2) -0.1683(3) 0.4303(3) 0.0365(11) Uani 1 1 d . . . . .
H59A H 0.1564 -0.1272 0.4079 0.044 Uiso 1 1 calc R U . . .
H59B H 0.1736 -0.1643 0.4813 0.044 Uiso 1 1 calc R U . . .
C60 C 0.0959(2) -0.1853(3) 0.4205(4) 0.0527(16) Uani 1 1 d . . . . .
H60A H 0.0760 -0.1846 0.3701 0.079 Uiso 1 1 calc R U . . .
H60B H 0.0797 -0.1549 0.4456 0.079 Uiso 1 1 calc R U . . .
H60C H 0.0938 -0.2272 0.4395 0.079 Uiso 1 1 calc R U . . .
C61 C 0.2490(2) -0.2769(3) 0.3157(3) 0.0359(11) Uani 1 1 d . . . . .
H61A H 0.2151 -0.2958 0.3202 0.043 Uiso 1 1 calc R U . . .
H61B H 0.2726 -0.3114 0.3090 0.043 Uiso 1 1 calc R U . . .
C62 C 0.2351(2) -0.2361(3) 0.2503(3) 0.0405(12) Uani 1 1 d . . . . .
H62A H 0.2139 -0.1994 0.2575 0.049 Uiso 1 1 calc R U . . .
H62B H 0.2689 -0.2206 0.2418 0.049 Uiso 1 1 calc R U . . .
C63 C 0.2027(3) -0.2729(3) 0.1869(3) 0.0485(15) Uani 1 1 d . . . . .
H63A H 0.2236 -0.3102 0.1810 0.058 Uiso 1 1 calc R U . . .
H63B H 0.1687 -0.2874 0.1954 0.058 Uiso 1 1 calc R U . . .
C64 C 0.1892(3) -0.2352(4) 0.1204(3) 0.0591(18) Uani 1 1 d . . . . .
H64A H 0.1687 -0.1979 0.1260 0.089 Uiso 1 1 calc R U . . .
H64B H 0.1673 -0.2605 0.0811 0.089 Uiso 1 1 calc R U . . .
H64C H 0.2227 -0.2225 0.1104 0.089 Uiso 1 1 calc R U . . .
C65 C 0.3279(2) -0.2116(2) 0.3788(3) 0.0320(10) Uani 1 1 d . . . . .
H65A H 0.3465 -0.1931 0.4254 0.038 Uiso 1 1 calc R U . . .
H65B H 0.3174 -0.1768 0.3445 0.038 Uiso 1 1 calc R U . . .
C66 C 0.3678(2) -0.2533(3) 0.3565(4) 0.0456(14) Uani 1 1 d . . . . .
H66A H 0.3799 -0.2871 0.3917 0.055 Uiso 1 1 calc R U . . .
H66B H 0.3492 -0.2730 0.3106 0.055 Uiso 1 1 calc R U . . .
C67 C 0.4163(2) -0.2180(3) 0.3499(3) 0.0457(14) Uani 1 1 d . . . . .
H67A H 0.4353 -0.1990 0.3960 0.055 Uiso 1 1 calc R U . . .
H67B H 0.4041 -0.1838 0.3152 0.055 Uiso 1 1 calc R U . . .
C68 C 0.4552(3) -0.2596(4) 0.3266(4) 0.0601(19) Uani 1 1 d . . . . .
H68A H 0.4679 -0.2931 0.3613 0.090 Uiso 1 1 calc R U . . .
H68B H 0.4861 -0.2348 0.3228 0.090 Uiso 1 1 calc R U . . .
H68C H 0.4367 -0.2780 0.2805 0.090 Uiso 1 1 calc R U . . .
C69 C 0.2690(6) -0.0070(7) 0.7875(6) 0.135(6) Uani 1 1 d . . . . .
H69A H 0.2698 -0.0053 0.7373 0.163 Uiso 0.5 1 calc R U P A 1
H69B H 0.2627 0.0146 0.7410 0.163 Uiso 0.5 1 calc R U P 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
Ho1 O1 2.353(3) . ?
Ho1 O21 2.366(3) . ?
Ho1 O18 2.370(3) . ?
Ho1 O4 2.370(3) . ?
Ho1 O19 2.374(3) . ?
Ho1 O2 2.375(3) . ?
Ho1 O20 2.379(3) . ?
Ho1 O3 2.387(3) . ?
Mo1 O5 1.701(4) . ?
Mo1 O1 1.743(3) . ?
Mo1 O6 1.903(3) . ?
Mo1 O12 1.920(4) . ?
Mo1 O14 2.229(3) . ?
Mo1 O13 2.346(3) . ?
Mo2 O7 1.701(3) . ?
Mo2 O2 1.747(3) . ?
Mo2 O8 1.895(3) . ?
Mo2 O6 1.921(3) . ?
Mo2 O15 2.270(3) . ?
Mo2 O13 2.310(3) . ?
Mo3 O9 1.695(4) . ?
Mo3 O3 1.748(3) . ?
Mo3 O10 1.901(4) . ?
Mo3 O8 1.921(3) . ?
Mo3 O16 2.287(3) . ?
Mo3 O13 2.310(3) . ?
Mo4 O11 1.697(4) . ?
Mo4 O4 1.745(3) . ?
Mo4 O12 1.915(4) . ?
Mo4 O10 1.921(4) . ?
Mo4 O17 2.239(4) . ?
Mo4 O13 2.330(3) . ?
Mo5 N1 1.779(4) . ?
Mo5 O16 1.970(4) . ?
Mo5 O17 1.997(4) . ?
Mo5 O15 2.000(3) . ?
Mo5 O14 2.021(4) . ?
Mo5 O13 2.111(3) . ?
Mo6 O22 1.695(4) . ?
Mo6 O18 1.739(3) . ?
Mo6 O29 1.910(4) . ?
Mo6 O23 1.914(3) . ?
Mo6 O31 2.257(3) . ?
Mo6 O30 2.329(3) . ?
Mo7 O24 1.692(4) . ?
Mo7 O19 1.747(3) . ?
Mo7 O25 1.912(3) . ?
Mo7 O23 1.918(4) . ?
Mo7 O32 2.262(3) . ?
Mo7 O30 2.306(3) . ?
Mo8 O26 1.689(4) . ?
Mo8 O20 1.750(3) . ?
Mo8 O27 1.904(4) . ?
Mo8 O25 1.924(4) . ?
Mo8 O33 2.250(3) . ?
Mo8 O30 2.317(3) . ?
Mo9 O28 1.696(4) . ?
Mo9 O21 1.743(3) . ?
Mo9 O29 1.910(4) . ?
Mo9 O27 1.924(4) . ?
Mo9 O34 2.246(3) . ?
Mo9 O30 2.334(3) . ?
Mo10 N4 1.780(4) . ?
Mo10 O32 1.979(4) . ?
Mo10 O33 1.995(4) . ?
Mo10 O34 2.005(4) . ?
Mo10 O31 2.019(4) . ?
Mo10 O30 2.118(3) . ?
Cl1 C69 1.772(17) . ?
Cl2A C69 1.585(14) . ?
Cl3A C69 1.718(17) . ?
Cl2B C69 1.78(3) . ?
Cl3B C69 1.89(2) . ?
O14 C1 1.414(7) . ?
O15 C2 1.428(6) . ?
O16 C3 1.408(6) . ?
O17 C4 1.370(7) . ?
O31 C5 1.428(7) . ?
O32 C6 1.405(7) . ?
O33 C7 1.378(7) . ?
O34 C8 1.400(7) . ?
O35 N3 1.207(10) . ?
O36 N3 1.211(9) . ?
O37 N6 1.242(10) . ?
O38 N6 1.211(10) . ?
N1 N2 1.247(6) . ?
N2 C9 1.393(7) . ?
N3 C14 1.454(9) . ?
N4 N5 1.251(6) . ?
N5 C15 1.373(8) . ?
N6 C20 1.447(10) . ?
N7 C29 1.513(6) . ?
N7 C21 1.518(7) . ?
N7 C33 1.518(6) . ?
N7 C25 1.537(6) . ?
N8 C45 1.498(8) . ?
N8 C49 1.514(9) . ?
N8 C41 1.522(8) . ?
N8 C37 1.524(8) . ?
N9 C61 1.508(6) . ?
N9 C65 1.518(6) . ?
N9 C53 1.525(7) . ?
N9 C57 1.529(6) . ?
C9 C10 1.374(9) . ?
C9 C11 1.403(8) . ?
C10 C12 1.390(9) . ?
C11 C13 1.371(10) . ?
C12 C14 1.393(9) . ?
C13 C14 1.349(11) . ?
C15 C16 1.394(8) . ?
C15 C17 1.422(9) . ?
C16 C18 1.380(10) . ?
C17 C19 1.401(10) . ?
C18 C20 1.421(11) . ?
C19 C20 1.364(10) . ?
C21 C22 1.516(8) . ?
C22 C23 1.522(8) . ?
C23 C24 1.503(9) . ?
C25 C26 1.508(8) . ?
C26 C27 1.531(8) . ?
C27 C28 1.502(10) . ?
C29 C30 1.532(7) . ?
C30 C31 1.501(7) . ?
C31 C32 1.498(9) . ?
C33 C34 1.522(7) . ?
C34 C35 1.516(7) . ?
C35 C36 1.503(8) . ?
C37 C38 1.540(12) . ?
C38 C39B 1.502(18) . ?
C38 C39A 1.62(2) . ?
C39A C40A 1.52(3) . ?
C39B C40B 1.44(3) . ?
C41 C42 1.487(10) . ?
C42 C43 1.510(11) . ?
C43 C44 1.485(12) . ?
C45 C46 1.497(9) . ?
C46 C47 1.524(9) . ?
C47 C48 1.495(10) . ?
C49 C50 1.488(11) . ?
C50 C51 1.517(11) . ?
C51 C52 1.419(14) . ?
C53 C54 1.514(8) . ?
C54 C55 1.510(9) . ?
C55 C56 1.524(11) . ?
C57 C58 1.520(7) . ?
C58 C59 1.519(8) . ?
C59 C60 1.520(8) . ?
C61 C62 1.516(8) . ?
C62 C63 1.512(8) . ?
C63 C64 1.496(10) . ?
C65 C66 1.522(8) . ?
C66 C67 1.500(8) . ?
C67 C68 1.510(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ho1 O21 80.82(12) . . ?
O1 Ho1 O18 74.53(11) . . ?
O21 Ho1 O18 72.89(11) . . ?
O1 Ho1 O4 71.80(12) . . ?
O21 Ho1 O4 77.04(11) . . ?
O18 Ho1 O4 137.67(13) . . ?
O1 Ho1 O19 137.18(11) . . ?
O21 Ho1 O19 111.93(11) . . ?
O18 Ho1 O19 71.22(11) . . ?
O4 Ho1 O19 149.46(12) . . ?
O1 Ho1 O2 72.70(11) . . ?
O21 Ho1 O2 146.35(12) . . ?
O18 Ho1 O2 80.20(11) . . ?
O4 Ho1 O2 112.58(11) . . ?
O19 Ho1 O2 76.80(11) . . ?
O1 Ho1 O20 147.71(12) . . ?
O21 Ho1 O20 71.91(12) . . ?
O18 Ho1 O20 112.11(11) . . ?
O4 Ho1 O20 85.26(12) . . ?
O19 Ho1 O20 71.15(12) . . ?
O2 Ho1 O20 138.72(12) . . ?
O1 Ho1 O3 112.77(11) . . ?
O21 Ho1 O3 138.96(12) . . ?
O18 Ho1 O3 146.96(11) . . ?
O4 Ho1 O3 71.71(12) . . ?
O19 Ho1 O3 84.83(12) . . ?
O2 Ho1 O3 72.23(11) . . ?
O20 Ho1 O3 79.52(11) . . ?
O5 Mo1 O1 106.44(18) . . ?
O5 Mo1 O6 101.41(18) . . ?
O1 Mo1 O6 95.64(15) . . ?
O5 Mo1 O12 103.9(2) . . ?
O1 Mo1 O12 95.01(16) . . ?
O6 Mo1 O12 148.44(16) . . ?
O5 Mo1 O14 92.37(17) . . ?
O1 Mo1 O14 161.19(15) . . ?
O6 Mo1 O14 80.36(13) . . ?
O12 Mo1 O14 80.04(14) . . ?
O5 Mo1 O13 163.93(16) . . ?
O1 Mo1 O13 89.57(13) . . ?
O6 Mo1 O13 75.03(12) . . ?
O12 Mo1 O13 75.43(14) . . ?
O14 Mo1 O13 71.63(12) . . ?
O7 Mo2 O2 106.91(16) . . ?
O7 Mo2 O8 102.91(16) . . ?
O2 Mo2 O8 97.01(14) . . ?
O7 Mo2 O6 101.76(16) . . ?
O2 Mo2 O6 94.79(14) . . ?
O8 Mo2 O6 148.13(14) . . ?
O7 Mo2 O15 89.72(14) . . ?
O2 Mo2 O15 163.22(13) . . ?
O8 Mo2 O15 81.00(13) . . ?
O6 Mo2 O15 79.26(13) . . ?
O7 Mo2 O13 162.05(14) . . ?
O2 Mo2 O13 91.03(13) . . ?
O8 Mo2 O13 74.71(13) . . ?
O6 Mo2 O13 75.58(13) . . ?
O15 Mo2 O13 72.33(11) . . ?
O9 Mo3 O3 106.75(18) . . ?
O9 Mo3 O10 102.8(2) . . ?
O3 Mo3 O10 96.85(15) . . ?
O9 Mo3 O8 102.03(18) . . ?
O3 Mo3 O8 95.91(14) . . ?
O10 Mo3 O8 147.40(16) . . ?
O9 Mo3 O16 91.25(16) . . ?
O3 Mo3 O16 161.93(14) . . ?
O10 Mo3 O16 80.24(14) . . ?
O8 Mo3 O16 78.39(13) . . ?
O9 Mo3 O13 162.30(15) . . ?
O3 Mo3 O13 90.91(13) . . ?
O10 Mo3 O13 75.64(14) . . ?
O8 Mo3 O13 74.28(12) . . ?
O16 Mo3 O13 71.07(12) . . ?
O11 Mo4 O4 106.28(18) . . ?
O11 Mo4 O12 102.2(2) . . ?
O4 Mo4 O12 96.11(16) . . ?
O11 Mo4 O10 102.8(2) . . ?
O4 Mo4 O10 94.99(17) . . ?
O12 Mo4 O10 148.48(14) . . ?
O11 Mo4 O17 93.03(17) . . ?
O4 Mo4 O17 160.70(14) . . ?
O12 Mo4 O17 79.40(16) . . ?
O10 Mo4 O17 80.42(16) . . ?
O11 Mo4 O13 164.10(16) . . ?
O4 Mo4 O13 89.62(13) . . ?
O12 Mo4 O13 75.89(13) . . ?
O10 Mo4 O13 74.78(13) . . ?
O17 Mo4 O13 71.07(12) . . ?
N1 Mo5 O16 102.12(19) . . ?
N1 Mo5 O17 97.04(17) . . ?
O16 Mo5 O17 89.62(17) . . ?
N1 Mo5 O15 100.01(16) . . ?
O16 Mo5 O15 90.73(14) . . ?
O17 Mo5 O15 162.48(14) . . ?
N1 Mo5 O14 95.36(19) . . ?
O16 Mo5 O14 162.49(13) . . ?
O17 Mo5 O14 87.23(17) . . ?
O15 Mo5 O14 87.19(14) . . ?
N1 Mo5 O13 175.52(18) . . ?
O16 Mo5 O13 81.70(13) . . ?
O17 Mo5 O13 80.55(13) . . ?
O15 Mo5 O13 82.17(12) . . ?
O14 Mo5 O13 80.80(13) . . ?
O22 Mo6 O18 105.93(17) . . ?
O22 Mo6 O29 102.83(19) . . ?
O18 Mo6 O29 96.26(15) . . ?
O22 Mo6 O23 102.38(19) . . ?
O18 Mo6 O23 95.67(15) . . ?
O29 Mo6 O23 147.85(15) . . ?
O22 Mo6 O31 91.58(16) . . ?
O18 Mo6 O31 162.49(14) . . ?
O29 Mo6 O31 79.28(14) . . ?
O23 Mo6 O31 80.40(14) . . ?
O22 Mo6 O30 163.99(15) . . ?
O18 Mo6 O30 90.06(13) . . ?
O29 Mo6 O30 75.68(13) . . ?
O23 Mo6 O30 74.58(13) . . ?
O31 Mo6 O30 72.44(12) . . ?
O24 Mo7 O19 106.61(17) . . ?
O24 Mo7 O25 101.06(18) . . ?
O19 Mo7 O25 95.62(15) . . ?
O24 Mo7 O23 103.37(18) . . ?
O19 Mo7 O23 96.82(15) . . ?
O25 Mo7 O23 148.03(14) . . ?
O24 Mo7 O32 91.64(16) . . ?
O19 Mo7 O32 161.75(14) . . ?
O25 Mo7 O32 80.17(14) . . ?
O23 Mo7 O32 78.84(14) . . ?
O24 Mo7 O30 163.30(15) . . ?
O19 Mo7 O30 90.05(13) . . ?
O25 Mo7 O30 75.61(13) . . ?
O23 Mo7 O30 75.05(13) . . ?
O32 Mo7 O30 71.69(12) . . ?
O26 Mo8 O20 107.09(17) . . ?
O26 Mo8 O27 102.04(18) . . ?
O20 Mo8 O27 96.08(16) . . ?
O26 Mo8 O25 101.81(19) . . ?
O20 Mo8 O25 95.44(15) . . ?
O27 Mo8 O25 149.07(15) . . ?
O26 Mo8 O33 91.46(16) . . ?
O20 Mo8 O33 161.45(14) . . ?
O27 Mo8 O33 79.83(14) . . ?
O25 Mo8 O33 80.15(14) . . ?
O26 Mo8 O30 162.44(15) . . ?
O20 Mo8 O30 90.46(13) . . ?
O27 Mo8 O30 76.15(13) . . ?
O25 Mo8 O30 75.15(13) . . ?
O33 Mo8 O30 70.99(12) . . ?
O28 Mo9 O21 106.47(18) . . ?
O28 Mo9 O29 103.33(19) . . ?
O21 Mo9 O29 95.70(15) . . ?
O28 Mo9 O27 101.38(19) . . ?
O21 Mo9 O27 95.05(15) . . ?
O29 Mo9 O27 148.94(15) . . ?
O28 Mo9 O34 92.19(17) . . ?
O21 Mo9 O34 161.32(14) . . ?
O29 Mo9 O34 80.40(14) . . ?
O27 Mo9 O34 80.13(14) . . ?
O28 Mo9 O30 163.26(16) . . ?
O21 Mo9 O30 90.23(13) . . ?
O29 Mo9 O30 75.54(13) . . ?
O27 Mo9 O30 75.35(13) . . ?
O34 Mo9 O30 71.10(12) . . ?
N4 Mo10 O32 99.05(19) . . ?
N4 Mo10 O33 97.84(18) . . ?
O32 Mo10 O33 89.38(16) . . ?
N4 Mo10 O34 99.02(18) . . ?
O32 Mo10 O34 161.88(14) . . ?
O33 Mo10 O34 86.86(16) . . ?
N4 Mo10 O31 100.08(17) . . ?
O32 Mo10 O31 91.17(16) . . ?
O33 Mo10 O31 161.76(14) . . ?
O34 Mo10 O31 86.98(15) . . ?
N4 Mo10 O30 178.01(17) . . ?
O32 Mo10 O30 81.46(13) . . ?
O33 Mo10 O30 80.23(13) . . ?
O34 Mo10 O30 80.44(12) . . ?
O31 Mo10 O30 81.82(13) . . ?
Mo1 O1 Ho1 134.99(17) . . ?
Mo2 O2 Ho1 133.04(16) . . ?
Mo3 O3 Ho1 132.95(17) . . ?
Mo4 O4 Ho1 134.67(17) . . ?
Mo1 O6 Mo2 115.63(17) . . ?
Mo2 O8 Mo3 115.51(17) . . ?
Mo3 O10 Mo4 115.16(17) . . ?
Mo4 O12 Mo1 115.03(18) . . ?
Mo5 O13 Mo3 100.94(12) . . ?
Mo5 O13 Mo2 100.25(12) . . ?
Mo3 O13 Mo2 88.64(11) . . ?
Mo5 O13 Mo4 100.71(12) . . ?
Mo3 O13 Mo4 88.09(11) . . ?
Mo2 O13 Mo4 159.03(14) . . ?
Mo5 O13 Mo1 100.28(13) . . ?
Mo3 O13 Mo1 158.77(14) . . ?
Mo2 O13 Mo1 88.05(10) . . ?
Mo4 O13 Mo1 87.54(11) . . ?
C1 O14 Mo5 125.8(4) . . ?
C1 O14 Mo1 120.5(4) . . ?
Mo5 O14 Mo1 107.29(15) . . ?
C2 O15 Mo5 123.9(3) . . ?
C2 O15 Mo2 118.4(3) . . ?
Mo5 O15 Mo2 105.20(13) . . ?
C3 O16 Mo5 128.5(4) . . ?
C3 O16 Mo3 122.1(4) . . ?
Mo5 O16 Mo3 106.29(14) . . ?
C4 O17 Mo5 129.0(4) . . ?
C4 O17 Mo4 123.2(4) . . ?
Mo5 O17 Mo4 107.67(15) . . ?
Mo6 O18 Ho1 134.67(17) . . ?
Mo7 O19 Ho1 134.54(17) . . ?
Mo8 O20 Ho1 133.84(17) . . ?
Mo9 O21 Ho1 134.42(17) . . ?
Mo6 O23 Mo7 114.94(17) . . ?
Mo7 O25 Mo8 114.45(17) . . ?
Mo8 O27 Mo9 114.73(16) . . ?
Mo9 O29 Mo6 115.30(17) . . ?
Mo10 O30 Mo7 100.38(12) . . ?
Mo10 O30 Mo8 101.19(12) . . ?
Mo7 O30 Mo8 88.48(11) . . ?
Mo10 O30 Mo6 100.03(12) . . ?
Mo7 O30 Mo6 88.38(10) . . ?
Mo8 O30 Mo6 158.76(14) . . ?
Mo10 O30 Mo9 100.81(12) . . ?
Mo7 O30 Mo9 158.80(14) . . ?
Mo8 O30 Mo9 87.76(10) . . ?
Mo6 O30 Mo9 87.61(11) . . ?
C5 O31 Mo10 122.7(4) . . ?
C5 O31 Mo6 116.0(4) . . ?
Mo10 O31 Mo6 105.65(14) . . ?
C6 O32 Mo10 127.2(4) . . ?
C6 O32 Mo7 122.3(4) . . ?
Mo10 O32 Mo7 106.46(15) . . ?
C7 O33 Mo10 126.6(4) . . ?
C7 O33 Mo8 122.8(4) . . ?
Mo10 O33 Mo8 107.58(15) . . ?
C8 O34 Mo10 127.3(4) . . ?
C8 O34 Mo9 121.9(4) . . ?
Mo10 O34 Mo9 107.64(14) . . ?
N2 N1 Mo5 169.7(5) . . ?
N1 N2 C9 119.3(5) . . ?
O35 N3 O36 122.8(7) . . ?
O35 N3 C14 118.5(7) . . ?
O36 N3 C14 118.7(8) . . ?
N5 N4 Mo10 174.5(4) . . ?
N4 N5 C15 121.7(5) . . ?
O38 N6 O37 124.2(8) . . ?
O38 N6 C20 117.9(8) . . ?
O37 N6 C20 117.9(9) . . ?
C29 N7 C21 108.4(4) . . ?
C29 N7 C33 108.7(4) . . ?
C21 N7 C33 111.3(4) . . ?
C29 N7 C25 111.4(4) . . ?
C21 N7 C25 108.8(4) . . ?
C33 N7 C25 108.2(4) . . ?
C45 N8 C49 112.6(6) . . ?
C45 N8 C41 110.8(5) . . ?
C49 N8 C41 107.2(5) . . ?
C45 N8 C37 108.6(5) . . ?
C49 N8 C37 106.3(6) . . ?
C41 N8 C37 111.2(6) . . ?
C61 N9 C65 110.6(4) . . ?
C61 N9 C53 107.0(4) . . ?
C65 N9 C53 110.3(4) . . ?
C61 N9 C57 110.9(4) . . ?
C65 N9 C57 107.5(4) . . ?
C53 N9 C57 110.7(4) . . ?
C10 C9 N2 124.5(5) . . ?
C10 C9 C11 119.2(6) . . ?
N2 C9 C11 116.4(6) . . ?
C9 C10 C12 121.1(6) . . ?
C13 C11 C9 119.9(7) . . ?
C10 C12 C14 117.6(7) . . ?
C14 C13 C11 119.9(6) . . ?
C13 C14 C12 122.2(6) . . ?
C13 C14 N3 119.4(7) . . ?
C12 C14 N3 118.4(7) . . ?
N5 C15 C16 118.1(6) . . ?
N5 C15 C17 123.4(6) . . ?
C16 C15 C17 118.4(6) . . ?
C18 C16 C15 121.3(7) . . ?
C19 C17 C15 120.7(7) . . ?
C16 C18 C20 118.6(6) . . ?
C20 C19 C17 118.9(8) . . ?
C19 C20 C18 121.9(7) . . ?
C19 C20 N6 119.3(8) . . ?
C18 C20 N6 118.7(7) . . ?
C22 C21 N7 115.8(4) . . ?
C21 C22 C23 110.6(5) . . ?
C24 C23 C22 113.1(5) . . ?
C26 C25 N7 114.3(4) . . ?
C25 C26 C27 110.9(5) . . ?
C28 C27 C26 111.2(6) . . ?
N7 C29 C30 115.6(4) . . ?
C31 C30 C29 111.8(5) . . ?
C32 C31 C30 112.2(5) . . ?
N7 C33 C34 115.3(4) . . ?
C35 C34 C33 110.0(4) . . ?
C36 C35 C34 112.7(5) . . ?
N8 C37 C38 116.2(7) . . ?
C39B C38 C37 119.1(9) . . ?
C37 C38 C39A 101.1(11) . . ?
C40A C39A C38 108.3(18) . . ?
C40B C39B C38 95.6(15) . . ?
C42 C41 N8 115.7(6) . . ?
C41 C42 C43 110.9(7) . . ?
C44 C43 C42 113.0(8) . . ?
C46 C45 N8 116.5(5) . . ?
C45 C46 C47 112.1(6) . . ?
C48 C47 C46 111.2(6) . . ?
C50 C49 N8 116.8(6) . . ?
C49 C50 C51 111.7(8) . . ?
C52 C51 C50 117.6(10) . . ?
C54 C53 N9 115.5(5) . . ?
C55 C54 C53 110.5(6) . . ?
C54 C55 C56 112.7(7) . . ?
C58 C57 N9 114.6(4) . . ?
C59 C58 C57 110.6(5) . . ?
C58 C59 C60 112.4(5) . . ?
N9 C61 C62 115.4(4) . . ?
C63 C62 C61 110.3(5) . . ?
C64 C63 C62 112.5(6) . . ?
N9 C65 C66 115.2(4) . . ?
C67 C66 C65 112.5(5) . . ?
C66 C67 C68 112.1(5) . . ?
Cl2A C69 Cl3A 120.5(12) . . ?
Cl2A C69 Cl1 109.4(9) . . ?
Cl3A C69 Cl1 97.9(9) . . ?
Cl1 C69 Cl2B 97.9(12) . . ?
Cl1 C69 Cl3B 130.0(8) . . ?
Cl2B C69 Cl3B 100.2(11) . . ?
####################################################################### 
# 
# 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_ErMo10
_database_code_depnum_ccdc_archive 'CCDC 1482841'
_audit_update_record             
;
2016-05-31 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;

_chemical_formula_moiety         'C20 H32 Er Mo10 N6 O38, 3(C16 H36 N), C4 H8 O'
_chemical_formula_sum            'C72 H148 Er Mo10 N9 O39'
_chemical_formula_weight         2890.65

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'
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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

_cell_length_a                   25.7069(5)
_cell_length_b                   21.3819(4)
_cell_length_c                   19.9702(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.2300(10)
_cell_angle_gamma                90
_cell_volume                     10484.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9174
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      30.46

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.07
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_F_000             5772
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4517
_exptl_absorpt_correction_T_max  0.9161
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            181941
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.829
_diffrn_reflns_theta_max         30.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             32043
_reflns_number_gt                25463
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+106.8375P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         32043
_refine_ls_number_parameters     1200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_restrained_S_all      1.230
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.186
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.220


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
Er1 Er 0.22416(2) 0.52929(2) 0.40595(2) 0.01955(5) Uani 1 1 d . . . . .
Mo1 Mo 0.17389(2) 0.58070(3) 0.21526(2) 0.02871(11) Uani 1 1 d . . . . .
Mo2 Mo 0.11372(2) 0.64561(2) 0.31834(3) 0.02392(9) Uani 1 1 d . . . . .
Mo3 Mo 0.07090(2) 0.50968(2) 0.35046(2) 0.01859(8) Uani 1 1 d . . . . .
Mo4 Mo 0.13173(2) 0.44515(2) 0.24785(2) 0.02466(9) Uani 1 1 d . . . . .
Mo5 Mo 0.03657(2) 0.55793(2) 0.18064(2) 0.02261(9) Uani 1 1 d . . . . .
Mo6 Mo 0.35726(2) 0.60700(2) 0.50222(2) 0.02151(9) Uani 1 1 d . . . . .
Mo7 Mo 0.28032(2) 0.57224(2) 0.59831(2) 0.01958(8) Uani 1 1 d . . . . .
Mo8 Mo 0.28937(2) 0.42567(2) 0.56199(2) 0.02025(8) Uani 1 1 d . . . . .
Mo9 Mo 0.36700(2) 0.46119(2) 0.46645(2) 0.02075(9) Uani 1 1 d . . . . .
Mo10 Mo 0.40633(2) 0.50605(2) 0.63933(2) 0.02126(9) Uani 1 1 d . . . . .
O1 O 0.22396(15) 0.5658(2) 0.2941(2) 0.0289(9) Uani 1 1 d . . . . .
O2 O 0.17303(15) 0.62205(18) 0.3823(2) 0.0247(8) Uani 1 1 d . . . . .
O3 O 0.13557(14) 0.50570(19) 0.41169(19) 0.0226(7) Uani 1 1 d . . . . .
O4 O 0.18815(15) 0.44891(19) 0.3225(2) 0.0242(7) Uani 1 1 d . . . . .
O5 O 0.20704(18) 0.6077(3) 0.1589(2) 0.0477(14) Uani 1 1 d . . . . .
O6 O 0.14762(16) 0.6566(2) 0.2456(2) 0.0330(10) Uani 1 1 d . . . . .
O7 O 0.1009(2) 0.7202(2) 0.3389(3) 0.0401(11) Uani 1 1 d . . . . .
O8 O 0.06524(15) 0.59889(18) 0.35513(19) 0.0238(7) Uani 1 1 d . . . . .
O9 O 0.02575(16) 0.4853(2) 0.3927(2) 0.0294(9) Uani 1 1 d . . . . .
O10 O 0.07845(14) 0.43856(18) 0.2973(2) 0.0238(7) Uani 1 1 d . . . . .
O11 O 0.13111(18) 0.3721(2) 0.2138(3) 0.0420(12) Uani 1 1 d . . . . .
O12 O 0.16174(16) 0.4946(2) 0.1890(2) 0.0337(10) Uani 1 1 d . . . . .
O13 O 0.10783(13) 0.54686(17) 0.26562(18) 0.0189(7) Uani 1 1 d . . . . .
O14 O 0.09214(17) 0.5882(2) 0.1355(2) 0.0353(10) Uani 1 1 d . . . . .
O15 O 0.04031(16) 0.64362(19) 0.2243(2) 0.0280(8) Uani 1 1 d . . . . .
O16 O 0.00132(14) 0.52850(18) 0.2519(2) 0.0217(7) Uani 1 1 d . . . . .
O17 O 0.05410(16) 0.4709(2) 0.1619(2) 0.0296(9) Uani 1 1 d . . . . .
O18 O 0.29630(15) 0.60188(19) 0.4342(2) 0.0243(7) Uani 1 1 d . . . . .
O19 O 0.22972(14) 0.57075(18) 0.51767(19) 0.0218(7) Uani 1 1 d . . . . .
O20 O 0.23822(14) 0.44574(18) 0.48532(19) 0.0223(7) Uani 1 1 d . . . . .
O21 O 0.30449(14) 0.47589(19) 0.40346(19) 0.0235(7) Uani 1 1 d . . . . .
O22 O 0.38935(18) 0.6727(2) 0.4872(2) 0.0355(10) Uani 1 1 d . . . . .
O23 O 0.32520(15) 0.63340(19) 0.5728(2) 0.0251(8) Uani 1 1 d . . . . .
O24 O 0.25377(17) 0.6119(2) 0.6546(2) 0.0323(9) Uani 1 1 d . . . . .
O25 O 0.27115(15) 0.48666(19) 0.62115(19) 0.0239(7) Uani 1 1 d . . . . .
O26 O 0.27041(17) 0.3565(2) 0.5906(2) 0.0320(9) Uani 1 1 d . . . . .
O27 O 0.34004(15) 0.39709(19) 0.5145(2) 0.0253(8) Uani 1 1 d . . . . .
O28 O 0.40525(17) 0.4196(2) 0.4261(2) 0.0335(9) Uani 1 1 d . . . . .
O29 O 0.39499(15) 0.5438(2) 0.46597(19) 0.0252(8) Uani 1 1 d . . . . .
O30 O 0.33753(13) 0.51476(17) 0.55043(17) 0.0174(6) Uani 1 1 d . . . . .
O31 O 0.42569(15) 0.5851(2) 0.5995(2) 0.0266(8) Uani 1 1 d . . . . .
O32 O 0.35909(15) 0.55559(19) 0.68358(19) 0.0242(7) Uani 1 1 d . . . . .
O33 O 0.36761(16) 0.42675(19) 0.6504(2) 0.0257(8) Uani 1 1 d . . . . .
O34 O 0.43420(15) 0.4601(2) 0.5691(2) 0.0268(8) Uani 1 1 d . . . . .
O35 O -0.3013(2) 0.5056(4) -0.0722(4) 0.081(2) Uani 1 1 d . . . . .
O36 O -0.2729(3) 0.4317(4) 0.0010(5) 0.095(3) Uani 1 1 d . . . . .
O37 O 0.4660(6) 0.3863(5) 1.0340(5) 0.121(4) Uani 1 1 d . . . . .
O38 O 0.5508(5) 0.4118(4) 1.0754(4) 0.116(4) Uani 1 1 d . . . . .
N1 N -0.02202(18) 0.5728(3) 0.1083(2) 0.0288(10) Uani 1 1 d . . . . .
N2 N -0.0599(2) 0.5919(3) 0.0570(3) 0.0395(13) Uani 1 1 d . . . . .
N3 N -0.2652(3) 0.4786(4) -0.0284(4) 0.0580(19) Uani 1 1 d . . . . .
N4 N 0.46533(19) 0.5006(3) 0.7137(2) 0.0283(10) Uani 1 1 d . . . . .
N5 N 0.5079(2) 0.5004(3) 0.7642(3) 0.0347(12) Uani 1 1 d . . . . .
N6 N 0.5083(6) 0.4090(4) 1.0286(5) 0.088(4) Uani 1 1 d . . . . .
N7 N 0.3648(2) 0.6650(3) 0.2549(3) 0.0320(11) Uani 1 1 d . . . . .
N8 N 0.08848(19) 0.6432(2) 0.5682(3) 0.0274(10) Uani 1 1 d . . . . .
N9 N 0.2757(2) 0.2549(2) 0.3821(3) 0.0274(10) Uani 1 1 d . . . . .
C1 C 0.0844(3) 0.6035(5) 0.0665(4) 0.063(3) Uani 1 1 d . . . . .
H1A H 0.0897 0.5663 0.0407 0.095 Uiso 1 1 calc R U . . .
H1B H 0.1107 0.6358 0.0634 0.095 Uiso 1 1 calc R U . . .
H1C H 0.0473 0.6195 0.0461 0.095 Uiso 1 1 calc R U . . .
C2 C 0.0196(4) 0.6990(4) 0.1875(4) 0.055(2) Uani 1 1 d . . . . .
H2A H 0.0466 0.7166 0.1671 0.082 Uiso 1 1 calc R U . . .
H2B H 0.0116 0.7293 0.2199 0.082 Uiso 1 1 calc R U . . .
H2C H -0.0139 0.6895 0.1500 0.082 Uiso 1 1 calc R U . . .
C3 C -0.0483(2) 0.5539(3) 0.2590(3) 0.0335(13) Uani 1 1 d . . . . .
H3A H -0.0412 0.5951 0.2813 0.050 Uiso 1 1 calc R U . . .
H3B H -0.0628 0.5259 0.2879 0.050 Uiso 1 1 calc R U . . .
H3C H -0.0749 0.5580 0.2125 0.050 Uiso 1 1 calc R U . . .
C4 C 0.0353(3) 0.4364(4) 0.0988(3) 0.0458(18) Uani 1 1 d . . . . .
H4A H -0.0003 0.4525 0.0711 0.069 Uiso 1 1 calc R U . . .
H4B H 0.0318 0.3922 0.1097 0.069 Uiso 1 1 calc R U . . .
H4C H 0.0613 0.4406 0.0718 0.069 Uiso 1 1 calc R U . . .
C5 C 0.4761(3) 0.6161(4) 0.6176(5) 0.059(2) Uani 1 1 d . . . . .
H5A H 0.4962 0.6067 0.6664 0.089 Uiso 1 1 calc R U . . .
H5B H 0.4701 0.6613 0.6120 0.089 Uiso 1 1 calc R U . . .
H5C H 0.4972 0.6018 0.5869 0.089 Uiso 1 1 calc R U . . .
C6 C 0.3781(3) 0.5974(4) 0.7406(4) 0.053(2) Uani 1 1 d . . . . .
H6A H 0.4117 0.5810 0.7733 0.079 Uiso 1 1 calc R U . . .
H6B H 0.3503 0.6020 0.7650 0.079 Uiso 1 1 calc R U . . .
H6C H 0.3854 0.6383 0.7232 0.079 Uiso 1 1 calc R U . . .
C7 C 0.3946(3) 0.3689(3) 0.6732(4) 0.0475(19) Uani 1 1 d . . . . .
H7A H 0.4056 0.3500 0.6348 0.071 Uiso 1 1 calc R U . . .
H7B H 0.3698 0.3405 0.6873 0.071 Uiso 1 1 calc R U . . .
H7C H 0.4269 0.3764 0.7132 0.071 Uiso 1 1 calc R U . . .
C8 C 0.4891(3) 0.4544(5) 0.5743(4) 0.054(2) Uani 1 1 d . . . . .
H8A H 0.5024 0.4939 0.5606 0.081 Uiso 1 1 calc R U . . .
H8B H 0.4940 0.4209 0.5431 0.081 Uiso 1 1 calc R U . . .
H8C H 0.5098 0.4444 0.6227 0.081 Uiso 1 1 calc R U . . .
C9 C -0.1096(2) 0.5605(3) 0.0380(3) 0.0318(13) Uani 1 1 d . . . . .
C10 C -0.1503(3) 0.5860(4) -0.0178(4) 0.052(2) Uani 1 1 d . . . . .
H10 H -0.1432 0.6225 -0.0408 0.063 Uiso 1 1 calc R U . . .
C11 C -0.1191(3) 0.5066(3) 0.0709(3) 0.0369(14) Uani 1 1 d . . . . .
H11 H -0.0911 0.4887 0.1083 0.044 Uiso 1 1 calc R U . . .
C12 C -0.2011(3) 0.5579(5) -0.0396(4) 0.056(2) Uani 1 1 d . . . . .
H12 H -0.2290 0.5749 -0.0777 0.067 Uiso 1 1 calc R U . . .
C13 C -0.1706(3) 0.4790(4) 0.0481(4) 0.0436(16) Uani 1 1 d . . . . .
H13 H -0.1779 0.4419 0.0699 0.052 Uiso 1 1 calc R U . . .
C14 C -0.2108(3) 0.5057(4) -0.0061(4) 0.0442(17) Uani 1 1 d . . . . .
C15 C 0.5058(3) 0.4791(4) 0.8288(3) 0.0383(15) Uani 1 1 d . . . . .
C16 C 0.4593(3) 0.4524(3) 0.8395(4) 0.0401(15) Uani 1 1 d . . . . .
H16 H 0.4269 0.4496 0.8014 0.048 Uiso 1 1 calc R U . . .
C17 C 0.5533(3) 0.4833(4) 0.8847(4) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.5852 0.5017 0.8783 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4597(4) 0.4298(4) 0.9049(5) 0.059(2) Uani 1 1 d . . . . .
H18 H 0.4278 0.4122 0.9119 0.070 Uiso 1 1 calc R U . . .
C19 C 0.5536(4) 0.4600(5) 0.9506(4) 0.065(3) Uani 1 1 d . . . . .
H19 H 0.5857 0.4624 0.9892 0.078 Uiso 1 1 calc R U . . .
C20 C 0.5066(5) 0.4333(4) 0.9587(4) 0.063(3) Uani 1 1 d . . . . .
C21 C 0.3394(3) 0.6803(3) 0.1776(3) 0.0367(14) Uani 1 1 d . . . . .
H21A H 0.3328 0.7260 0.1732 0.044 Uiso 1 1 calc R U . . .
H21B H 0.3035 0.6594 0.1614 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3722(3) 0.6619(4) 0.1285(4) 0.0414(15) Uani 1 1 d . . . . .
H22A H 0.4115 0.6689 0.1520 0.050 Uiso 1 1 calc R U . . .
H22B H 0.3668 0.6168 0.1169 0.050 Uiso 1 1 calc R U . . .
C23 C 0.3544(4) 0.7001(5) 0.0623(5) 0.059(2) Uani 1 1 d . . . . .
H23A H 0.3632 0.7445 0.0742 0.070 Uiso 1 1 calc R U . . .
H23B H 0.3143 0.6967 0.0426 0.070 Uiso 1 1 calc R U . . .
C24 C 0.3803(4) 0.6806(4) 0.0067(5) 0.062(2) Uani 1 1 d . . . . .
H24A H 0.4200 0.6816 0.0264 0.092 Uiso 1 1 calc R U . . .
H24B H 0.3690 0.7094 -0.0331 0.092 Uiso 1 1 calc R U . . .
H24C H 0.3687 0.6380 -0.0091 0.092 Uiso 1 1 calc R U . . .
C25 C 0.3230(3) 0.6796(3) 0.2924(4) 0.0377(14) Uani 1 1 d . . . . .
H25A H 0.3373 0.6647 0.3414 0.045 Uiso 1 1 calc R U . . .
H25B H 0.2896 0.6553 0.2699 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3073(3) 0.7479(4) 0.2939(4) 0.0487(18) Uani 1 1 d . . . . .
H26A H 0.2949 0.7643 0.2454 0.058 Uiso 1 1 calc R U . . .
H26B H 0.3396 0.7723 0.3201 0.058 Uiso 1 1 calc R U . . .
C27 C 0.2623(3) 0.7563(4) 0.3282(5) 0.056(2) Uani 1 1 d . . . . .
H27A H 0.2297 0.7328 0.3013 0.067 Uiso 1 1 calc R U . . .
H27B H 0.2744 0.7391 0.3764 0.067 Uiso 1 1 calc R U . . .
C28 C 0.2477(4) 0.8249(5) 0.3311(6) 0.074(3) Uani 1 1 d . . . . .
H28A H 0.2790 0.8475 0.3613 0.111 Uiso 1 1 calc R U . . .
H28B H 0.2168 0.8287 0.3501 0.111 Uiso 1 1 calc R U . . .
H28C H 0.2378 0.8426 0.2837 0.111 Uiso 1 1 calc R U . . .
C29 C 0.3806(3) 0.5964(3) 0.2667(4) 0.0373(14) Uani 1 1 d . . . . .
H29A H 0.4082 0.5871 0.2424 0.045 Uiso 1 1 calc R U . . .
H29B H 0.3982 0.5899 0.3175 0.045 Uiso 1 1 calc R U . . .
C30 C 0.3348(3) 0.5498(3) 0.2424(4) 0.0424(16) Uani 1 1 d . . . . .
H30A H 0.3169 0.5555 0.1916 0.051 Uiso 1 1 calc R U . . .
H30B H 0.3074 0.5575 0.2673 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3556(3) 0.4829(4) 0.2560(4) 0.0415(15) Uani 1 1 d . . . . .
H31A H 0.3795 0.4735 0.2266 0.050 Uiso 1 1 calc R U . . .
H31B H 0.3775 0.4787 0.3058 0.050 Uiso 1 1 calc R U . . .
C32 C 0.3097(4) 0.4364(4) 0.2403(4) 0.0478(18) Uani 1 1 d . . . . .
H32A H 0.2876 0.4433 0.2720 0.072 Uiso 1 1 calc R U . . .
H32B H 0.3246 0.3939 0.2469 0.072 Uiso 1 1 calc R U . . .
H32C H 0.2869 0.4416 0.1917 0.072 Uiso 1 1 calc R U . . .
C33 C 0.4156(3) 0.7050(4) 0.2820(4) 0.0378(14) Uani 1 1 d . . . . .
H33A H 0.4424 0.6918 0.2579 0.045 Uiso 1 1 calc R U . . .
H33B H 0.4058 0.7490 0.2688 0.045 Uiso 1 1 calc R U . . .
C34 C 0.4429(4) 0.7022(5) 0.3603(4) 0.058(2) Uani 1 1 d . . . . .
H34A H 0.4168 0.7159 0.3852 0.069 Uiso 1 1 calc R U . . .
H34B H 0.4533 0.6584 0.3742 0.069 Uiso 1 1 calc R U . . .
C35 C 0.4924(3) 0.7427(5) 0.3819(5) 0.057(2) Uani 1 1 d . . . . .
H35A H 0.4815 0.7869 0.3711 0.069 Uiso 1 1 calc R U . . .
H35B H 0.5172 0.7311 0.3543 0.069 Uiso 1 1 calc R U . . .
C36 C 0.5221(5) 0.7367(6) 0.4583(6) 0.086(4) Uani 1 1 d . . . . .
H36A H 0.4975 0.7474 0.4858 0.128 Uiso 1 1 calc R U . . .
H36B H 0.5533 0.7653 0.4705 0.128 Uiso 1 1 calc R U . . .
H36C H 0.5349 0.6936 0.4687 0.128 Uiso 1 1 calc R U . . .
C37 C 0.1353(3) 0.6607(3) 0.5389(4) 0.0378(14) Uani 1 1 d . . . . .
H37A H 0.1689 0.6399 0.5677 0.045 Uiso 1 1 calc R U . . .
H37B H 0.1271 0.6438 0.4907 0.045 Uiso 1 1 calc R U . . .
C38 C 0.1462(3) 0.7295(3) 0.5367(5) 0.0491(19) Uani 1 1 d . . . . .
H38A H 0.1533 0.7474 0.5843 0.059 Uiso 1 1 calc R U . . .
H38B H 0.1138 0.7506 0.5054 0.059 Uiso 1 1 calc R U . . .
C39 C 0.1958(3) 0.7411(4) 0.5100(5) 0.053(2) Uani 1 1 d . . . . .
H39A H 0.2295 0.7285 0.5465 0.064 Uiso 1 1 calc R U . . .
H39B H 0.1925 0.7155 0.4677 0.064 Uiso 1 1 calc R U . . .
C40 C 0.1992(4) 0.8091(5) 0.4927(6) 0.069(3) Uani 1 1 d . . . . .
H40A H 0.1659 0.8215 0.4562 0.104 Uiso 1 1 calc R U . . .
H40B H 0.2308 0.8159 0.4756 0.104 Uiso 1 1 calc R U . . .
H40C H 0.2031 0.8344 0.5348 0.104 Uiso 1 1 calc R U . . .
C41 C 0.1073(2) 0.6521(3) 0.6472(3) 0.0322(12) Uani 1 1 d . . . . .
H41A H 0.1414 0.6282 0.6665 0.039 Uiso 1 1 calc R U . . .
H41B H 0.1160 0.6969 0.6571 0.039 Uiso 1 1 calc R U . . .
C42 C 0.0673(3) 0.6325(3) 0.6859(3) 0.0326(12) Uani 1 1 d . . . . .
H42A H 0.0349 0.6600 0.6722 0.039 Uiso 1 1 calc R U . . .
H42B H 0.0551 0.5890 0.6729 0.039 Uiso 1 1 calc R U . . .
C43 C 0.0937(3) 0.6365(3) 0.7645(4) 0.0406(15) Uani 1 1 d . . . . .
H43A H 0.1225 0.6043 0.7789 0.049 Uiso 1 1 calc R U . . .
H43B H 0.1111 0.6780 0.7762 0.049 Uiso 1 1 calc R U . . .
C44 C 0.0533(4) 0.6272(4) 0.8057(4) 0.0482(18) Uani 1 1 d . . . . .
H44A H 0.0241 0.6582 0.7908 0.072 Uiso 1 1 calc R U . . .
H44B H 0.0719 0.6323 0.8559 0.072 Uiso 1 1 calc R U . . .
H44C H 0.0378 0.5850 0.7970 0.072 Uiso 1 1 calc R U . . .
C45 C 0.0393(2) 0.6845(3) 0.5374(3) 0.0308(12) Uani 1 1 d . . . . .
H45A H 0.0492 0.7280 0.5531 0.037 Uiso 1 1 calc R U . . .
H45B H 0.0100 0.6711 0.5571 0.037 Uiso 1 1 calc R U . . .
C46 C 0.0167(3) 0.6845(3) 0.4581(4) 0.0357(13) Uani 1 1 d . . . . .
H46A H 0.0473 0.6871 0.4376 0.043 Uiso 1 1 calc R U . . .
H46B H -0.0026 0.6446 0.4426 0.043 Uiso 1 1 calc R U . . .
C47 C -0.0219(3) 0.7383(4) 0.4311(4) 0.0448(17) Uani 1 1 d . . . . .
H47A H -0.0525 0.7357 0.4515 0.054 Uiso 1 1 calc R U . . .
H47B H -0.0026 0.7782 0.4465 0.054 Uiso 1 1 calc R U . . .
C48 C -0.0440(3) 0.7381(4) 0.3526(5) 0.054(2) Uani 1 1 d . . . . .
H48A H -0.0137 0.7383 0.3322 0.082 Uiso 1 1 calc R U . . .
H48B H -0.0666 0.7753 0.3371 0.082 Uiso 1 1 calc R U . . .
H48C H -0.0661 0.7004 0.3373 0.082 Uiso 1 1 calc R U . . .
C49 C 0.0730(2) 0.5755(3) 0.5489(3) 0.0272(11) Uani 1 1 d . . . . .
H49A H 0.0389 0.5662 0.5603 0.033 Uiso 1 1 calc R U . . .
H49B H 0.0653 0.5708 0.4976 0.033 Uiso 1 1 calc R U . . .
C50 C 0.1153(3) 0.5273(3) 0.5848(4) 0.0329(12) Uani 1 1 d . . . . .
H50A H 0.1235 0.5311 0.6363 0.040 Uiso 1 1 calc R U . . .
H50B H 0.1494 0.5349 0.5726 0.040 Uiso 1 1 calc R U . . .
C51 C 0.0945(3) 0.4617(3) 0.5619(3) 0.0355(13) Uani 1 1 d . . . . .
H51A H 0.0585 0.4560 0.5698 0.043 Uiso 1 1 calc R U . . .
H51B H 0.0894 0.4571 0.5111 0.043 Uiso 1 1 calc R U . . .
C52 C 0.1326(3) 0.4116(4) 0.6009(4) 0.0468(17) Uani 1 1 d . . . . .
H52A H 0.1686 0.4176 0.5943 0.070 Uiso 1 1 calc R U . . .
H52B H 0.1184 0.3705 0.5828 0.070 Uiso 1 1 calc R U . . .
H52C H 0.1358 0.4141 0.6509 0.070 Uiso 1 1 calc R U . . .
C53 C 0.3277(2) 0.2868(3) 0.3785(3) 0.0288(11) Uani 1 1 d . . . . .
H53A H 0.3179 0.3203 0.3427 0.035 Uiso 1 1 calc R U . . .
H53B H 0.3453 0.3070 0.4243 0.035 Uiso 1 1 calc R U . . .
C54 C 0.3688(3) 0.2438(3) 0.3612(4) 0.0404(16) Uani 1 1 d . . . . .
H54A H 0.3844 0.2155 0.4013 0.048 Uiso 1 1 calc R U . . .
H54B H 0.3501 0.2179 0.3201 0.048 Uiso 1 1 calc R U . . .
C55 C 0.4141(3) 0.2801(4) 0.3454(4) 0.0448(17) Uani 1 1 d . . . . .
H55A H 0.4321 0.3068 0.3862 0.054 Uiso 1 1 calc R U . . .
H55B H 0.3984 0.3079 0.3048 0.054 Uiso 1 1 calc R U . . .
C56 C 0.4563(3) 0.2382(4) 0.3293(6) 0.065(3) Uani 1 1 d . . . . .
H56A H 0.4748 0.2137 0.3711 0.098 Uiso 1 1 calc R U . . .
H56B H 0.4831 0.2638 0.3157 0.098 Uiso 1 1 calc R U . . .
H56C H 0.4384 0.2098 0.2908 0.098 Uiso 1 1 calc R U . . .
C57 C 0.2394(2) 0.3052(3) 0.3990(3) 0.0292(11) Uani 1 1 d . . . . .
H57A H 0.2365 0.3404 0.3659 0.035 Uiso 1 1 calc R U . . .
H57B H 0.2574 0.3213 0.4468 0.035 Uiso 1 1 calc R U . . .
C58 C 0.1820(3) 0.2836(3) 0.3954(4) 0.0385(15) Uani 1 1 d . . . . .
H58A H 0.1607 0.2763 0.3459 0.046 Uiso 1 1 calc R U . . .
H58B H 0.1840 0.2436 0.4212 0.046 Uiso 1 1 calc R U . . .
C59 C 0.1536(2) 0.3329(3) 0.4275(3) 0.0338(13) Uani 1 1 d . . . . .
H59A H 0.1728 0.3365 0.4783 0.041 Uiso 1 1 calc R U . . .
H59B H 0.1558 0.3739 0.4056 0.041 Uiso 1 1 calc R U . . .
C60 C 0.0942(3) 0.3168(4) 0.4174(5) 0.0486(19) Uani 1 1 d . . . . .
H60A H 0.0745 0.3159 0.3672 0.073 Uiso 1 1 calc R U . . .
H60B H 0.0779 0.3485 0.4406 0.073 Uiso 1 1 calc R U . . .
H60C H 0.0917 0.2757 0.4379 0.073 Uiso 1 1 calc R U . . .
C61 C 0.2470(3) 0.2230(3) 0.3128(3) 0.0315(12) Uani 1 1 d . . . . .
H61A H 0.2699 0.1876 0.3063 0.038 Uiso 1 1 calc R U . . .
H61B H 0.2123 0.2054 0.3160 0.038 Uiso 1 1 calc R U . . .
C62 C 0.2350(3) 0.2642(3) 0.2487(3) 0.0346(13) Uani 1 1 d . . . . .
H62A H 0.2696 0.2794 0.2422 0.041 Uiso 1 1 calc R U . . .
H62B H 0.2136 0.3010 0.2551 0.041 Uiso 1 1 calc R U . . .
C63 C 0.2033(3) 0.2280(3) 0.1845(4) 0.0414(15) Uani 1 1 d . . . . .
H63A H 0.2248 0.1912 0.1786 0.050 Uiso 1 1 calc R U . . .
H63B H 0.1690 0.2127 0.1916 0.050 Uiso 1 1 calc R U . . .
C64 C 0.1900(4) 0.2671(4) 0.1188(4) 0.055(2) Uani 1 1 d . . . . .
H64A H 0.1711 0.3053 0.1257 0.082 Uiso 1 1 calc R U . . .
H64B H 0.1665 0.2432 0.0795 0.082 Uiso 1 1 calc R U . . .
H64C H 0.2238 0.2783 0.1084 0.082 Uiso 1 1 calc R U . . .
C65 C 0.2888(3) 0.2041(3) 0.4376(3) 0.0355(13) Uani 1 1 d . . . . .
H65A H 0.3126 0.1729 0.4246 0.043 Uiso 1 1 calc R U . . .
H65B H 0.2544 0.1826 0.4364 0.043 Uiso 1 1 calc R U . . .
C66 C 0.3164(3) 0.2250(4) 0.5129(4) 0.0439(16) Uani 1 1 d . . . . .
H66A H 0.3479 0.2523 0.5142 0.053 Uiso 1 1 calc R U . . .
H66B H 0.2904 0.2494 0.5304 0.053 Uiso 1 1 calc R U . . .
C67 C 0.3357(4) 0.1686(4) 0.5593(4) 0.055(2) Uani 1 1 d . . . . .
H67A H 0.3607 0.1437 0.5405 0.066 Uiso 1 1 calc R U . . .
H67B H 0.3040 0.1419 0.5582 0.066 Uiso 1 1 calc R U . . .
C68 C 0.3649(4) 0.1862(5) 0.6348(5) 0.073(3) Uani 1 1 d . . . . .
H68A H 0.3968 0.2119 0.6364 0.109 Uiso 1 1 calc R U . . .
H68B H 0.3766 0.1482 0.6626 0.109 Uiso 1 1 calc R U . . .
H68C H 0.3401 0.2100 0.6542 0.109 Uiso 1 1 calc R U . . .
O39 O 0.3198(3) 0.4172(3) 0.8429(3) 0.0711(19) Uani 1 1 d . . . . .
C69 C 0.2980(4) 0.4379(5) 0.7736(5) 0.064(3) Uani 1 1 d . . . . .
H69A H 0.2868 0.4020 0.7413 0.077 Uiso 1 1 calc R U . . .
H69B H 0.3251 0.4631 0.7590 0.077 Uiso 1 1 calc R U . . .
C72 C 0.3096(7) 0.4640(6) 0.8865(6) 0.095(4) Uani 1 1 d . . . . .
H72A H 0.3396 0.4948 0.8991 0.114 Uiso 1 1 calc R U . . .
H72B H 0.3050 0.4458 0.9300 0.114 Uiso 1 1 calc R U . . .
C70 C 0.2495(6) 0.4771(10) 0.7739(6) 0.128(7) Uani 1 1 d . . . . .
H70A H 0.2472 0.5152 0.7449 0.153 Uiso 1 1 calc R U . . .
H70B H 0.2152 0.4531 0.7564 0.153 Uiso 1 1 calc R U . . .
C71 C 0.2599(13) 0.4924(12) 0.8448(10) 0.255(18) Uani 1 1 d . . . . .
H71A H 0.2292 0.4779 0.8614 0.306 Uiso 1 1 calc R U . . .
H71B H 0.2626 0.5384 0.8505 0.306 Uiso 1 1 calc R U . . .


_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
Er1 O20 2.344(4) . ?
Er1 O2 2.349(4) . ?
Er1 O18 2.355(4) . ?
Er1 O1 2.364(4) . ?
Er1 O19 2.365(4) . ?
Er1 O3 2.368(4) . ?
Er1 O21 2.373(4) . ?
Er1 O4 2.382(4) . ?
Mo1 O5 1.702(4) . ?
Mo1 O1 1.743(4) . ?
Mo1 O12 1.915(5) . ?
Mo1 O6 1.923(5) . ?
Mo1 O14 2.235(4) . ?
Mo1 O13 2.330(3) . ?
Mo2 O7 1.703(4) . ?
Mo2 O2 1.748(4) . ?
Mo2 O8 1.906(4) . ?
Mo2 O6 1.917(4) . ?
Mo2 O15 2.234(4) . ?
Mo2 O13 2.344(4) . ?
Mo3 O9 1.706(4) . ?
Mo3 O3 1.750(4) . ?
Mo3 O10 1.897(4) . ?
Mo3 O8 1.918(4) . ?
Mo3 O16 2.270(4) . ?
Mo3 O13 2.314(3) . ?
Mo4 O11 1.702(5) . ?
Mo4 O4 1.747(4) . ?
Mo4 O12 1.905(5) . ?
Mo4 O10 1.916(4) . ?
Mo4 O17 2.280(4) . ?
Mo4 O13 2.316(4) . ?
Mo5 N1 1.780(5) . ?
Mo5 O17 1.977(5) . ?
Mo5 O16 2.001(4) . ?
Mo5 O14 2.008(4) . ?
Mo5 O15 2.019(4) . ?
Mo5 O13 2.110(3) . ?
Mo6 O22 1.699(4) . ?
Mo6 O18 1.747(4) . ?
Mo6 O23 1.916(4) . ?
Mo6 O29 1.925(4) . ?
Mo6 O31 2.250(4) . ?
Mo6 O30 2.316(4) . ?
Mo7 O24 1.703(4) . ?
Mo7 O19 1.745(4) . ?
Mo7 O23 1.910(4) . ?
Mo7 O25 1.917(4) . ?
Mo7 O32 2.255(4) . ?
Mo7 O30 2.328(3) . ?
Mo8 O26 1.707(4) . ?
Mo8 O20 1.751(4) . ?
Mo8 O25 1.909(4) . ?
Mo8 O27 1.924(4) . ?
Mo8 O33 2.249(4) . ?
Mo8 O30 2.321(3) . ?
Mo9 O28 1.696(4) . ?
Mo9 O21 1.751(4) . ?
Mo9 O29 1.909(4) . ?
Mo9 O27 1.917(4) . ?
Mo9 O34 2.256(4) . ?
Mo9 O30 2.335(3) . ?
Mo10 N4 1.785(5) . ?
Mo10 O31 1.993(4) . ?
Mo10 O32 2.003(4) . ?
Mo10 O34 2.011(4) . ?
Mo10 O33 2.011(4) . ?
Mo10 O30 2.111(3) . ?
O14 C1 1.373(7) . ?
O15 C2 1.412(8) . ?
O16 C3 1.432(6) . ?
O17 C4 1.417(7) . ?
O31 C5 1.404(7) . ?
O32 C6 1.417(7) . ?
O33 C7 1.425(7) . ?
O34 C8 1.391(7) . ?
O35 N3 1.215(10) . ?
O36 N3 1.207(11) . ?
O37 N6 1.224(16) . ?
O38 N6 1.210(15) . ?
N1 N2 1.253(6) . ?
N2 C9 1.393(8) . ?
N3 C14 1.456(9) . ?
N4 N5 1.250(6) . ?
N5 C15 1.385(8) . ?
N6 C20 1.479(12) . ?
N7 C25 1.513(8) . ?
N7 C33 1.521(8) . ?
N7 C21 1.522(8) . ?
N7 C29 1.523(9) . ?
N8 C45 1.515(7) . ?
N8 C41 1.519(8) . ?
N8 C49 1.521(7) . ?
N8 C37 1.532(7) . ?
N9 C65 1.517(8) . ?
N9 C61 1.521(7) . ?
N9 C53 1.524(7) . ?
N9 C57 1.526(7) . ?
C9 C11 1.384(10) . ?
C9 C10 1.394(9) . ?
C10 C12 1.385(10) . ?
C11 C13 1.397(9) . ?
C12 C14 1.360(12) . ?
C13 C14 1.381(10) . ?
C15 C17 1.393(9) . ?
C15 C16 1.396(10) . ?
C16 C18 1.390(11) . ?
C17 C19 1.405(12) . ?
C18 C20 1.358(14) . ?
C19 C20 1.389(15) . ?
C21 C22 1.523(9) . ?
C22 C23 1.506(10) . ?
C23 C24 1.514(12) . ?
C25 C26 1.518(11) . ?
C26 C27 1.519(11) . ?
C27 C28 1.518(13) . ?
C29 C30 1.508(9) . ?
C30 C31 1.523(10) . ?
C31 C32 1.504(10) . ?
C33 C34 1.515(10) . ?
C34 C35 1.494(11) . ?
C35 C36 1.496(13) . ?
C37 C38 1.500(10) . ?
C38 C39 1.540(10) . ?
C39 C40 1.504(12) . ?
C41 C42 1.519(9) . ?
C42 C43 1.517(9) . ?
C43 C44 1.516(10) . ?
C45 C46 1.517(9) . ?
C46 C47 1.512(9) . ?
C47 C48 1.501(11) . ?
C49 C50 1.517(8) . ?
C50 C51 1.522(9) . ?
C51 C52 1.504(10) . ?
C53 C54 1.515(9) . ?
C54 C55 1.509(9) . ?
C55 C56 1.514(10) . ?
C57 C58 1.529(8) . ?
C58 C59 1.527(9) . ?
C59 C60 1.520(9) . ?
C61 C62 1.510(9) . ?
C62 C63 1.513(9) . ?
C63 C64 1.508(11) . ?
C65 C66 1.527(10) . ?
C66 C67 1.514(11) . ?
C67 C68 1.519(12) . ?
O39 C69 1.401(10) . ?
O39 C72 1.401(13) . ?
C69 C70 1.506(17) . ?
C72 C71 1.44(2) . ?
C70 C71 1.40(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O20 Er1 O2 138.13(13) . . ?
O20 Er1 O18 112.79(13) . . ?
O2 Er1 O18 81.12(13) . . ?
O20 Er1 O1 147.89(14) . . ?
O2 Er1 O1 71.74(14) . . ?
O18 Er1 O1 77.89(13) . . ?
O20 Er1 O19 72.16(13) . . ?
O2 Er1 O19 75.36(13) . . ?
O18 Er1 O19 72.76(13) . . ?
O1 Er1 O19 138.58(15) . . ?
O20 Er1 O3 76.28(13) . . ?
O2 Er1 O3 72.59(13) . . ?
O18 Er1 O3 145.99(14) . . ?
O1 Er1 O3 112.51(13) . . ?
O19 Er1 O3 79.89(12) . . ?
O20 Er1 O21 71.74(13) . . ?
O2 Er1 O21 147.20(14) . . ?
O18 Er1 O21 72.17(13) . . ?
O1 Er1 O21 84.11(14) . . ?
O19 Er1 O21 112.97(12) . . ?
O3 Er1 O21 138.92(14) . . ?
O20 Er1 O4 82.71(13) . . ?
O2 Er1 O4 112.97(13) . . ?
O18 Er1 O4 139.34(13) . . ?
O1 Er1 O4 71.69(14) . . ?
O19 Er1 O4 146.36(13) . . ?
O3 Er1 O4 72.54(13) . . ?
O21 Er1 O4 78.38(13) . . ?
O5 Mo1 O1 106.2(2) . . ?
O5 Mo1 O12 102.6(3) . . ?
O1 Mo1 O12 95.1(2) . . ?
O5 Mo1 O6 102.3(2) . . ?
O1 Mo1 O6 95.97(19) . . ?
O12 Mo1 O6 148.62(17) . . ?
O5 Mo1 O14 93.09(19) . . ?
O1 Mo1 O14 160.68(17) . . ?
O12 Mo1 O14 80.30(18) . . ?
O6 Mo1 O14 79.63(18) . . ?
O5 Mo1 O13 164.30(18) . . ?
O1 Mo1 O13 89.46(15) . . ?
O12 Mo1 O13 74.87(15) . . ?
O6 Mo1 O13 75.95(15) . . ?
O14 Mo1 O13 71.22(13) . . ?
O7 Mo2 O2 106.4(2) . . ?
O7 Mo2 O8 101.6(2) . . ?
O2 Mo2 O8 95.50(17) . . ?
O7 Mo2 O6 103.4(2) . . ?
O2 Mo2 O6 95.44(18) . . ?
O8 Mo2 O6 148.44(18) . . ?
O7 Mo2 O15 92.6(2) . . ?
O2 Mo2 O15 160.98(17) . . ?
O8 Mo2 O15 80.11(15) . . ?
O6 Mo2 O15 79.95(16) . . ?
O7 Mo2 O13 163.80(18) . . ?
O2 Mo2 O13 89.71(15) . . ?
O8 Mo2 O13 74.84(14) . . ?
O6 Mo2 O13 75.71(16) . . ?
O15 Mo2 O13 71.28(14) . . ?
O9 Mo3 O3 106.52(18) . . ?
O9 Mo3 O10 103.27(19) . . ?
O3 Mo3 O10 96.82(17) . . ?
O9 Mo3 O8 101.95(19) . . ?
O3 Mo3 O8 94.84(17) . . ?
O10 Mo3 O8 147.81(17) . . ?
O9 Mo3 O16 90.35(17) . . ?
O3 Mo3 O16 163.00(16) . . ?
O10 Mo3 O16 80.88(15) . . ?
O8 Mo3 O16 79.29(15) . . ?
O9 Mo3 O13 162.47(16) . . ?
O3 Mo3 O13 91.00(15) . . ?
O10 Mo3 O13 74.54(15) . . ?
O8 Mo3 O13 75.37(15) . . ?
O16 Mo3 O13 72.11(13) . . ?
O11 Mo4 O4 106.9(2) . . ?
O11 Mo4 O12 102.7(2) . . ?
O4 Mo4 O12 96.65(18) . . ?
O11 Mo4 O10 102.4(2) . . ?
O4 Mo4 O10 95.91(17) . . ?
O12 Mo4 O10 147.19(18) . . ?
O11 Mo4 O17 91.04(19) . . ?
O4 Mo4 O17 162.05(17) . . ?
O12 Mo4 O17 79.99(16) . . ?
O10 Mo4 O17 78.79(15) . . ?
O11 Mo4 O13 162.13(18) . . ?
O4 Mo4 O13 90.96(15) . . ?
O12 Mo4 O13 75.41(16) . . ?
O10 Mo4 O13 74.19(14) . . ?
O17 Mo4 O13 71.10(14) . . ?
N1 Mo5 O17 101.6(2) . . ?
N1 Mo5 O16 100.43(18) . . ?
O17 Mo5 O16 90.84(16) . . ?
N1 Mo5 O14 96.97(19) . . ?
O17 Mo5 O14 89.24(19) . . ?
O16 Mo5 O14 162.22(15) . . ?
N1 Mo5 O15 96.2(2) . . ?
O17 Mo5 O15 162.14(15) . . ?
O16 Mo5 O15 87.27(16) . . ?
O14 Mo5 O15 87.22(19) . . ?
N1 Mo5 O13 175.9(2) . . ?
O17 Mo5 O13 81.61(15) . . ?
O16 Mo5 O13 82.01(14) . . ?
O14 Mo5 O13 80.41(15) . . ?
O15 Mo5 O13 80.54(15) . . ?
O22 Mo6 O18 106.6(2) . . ?
O22 Mo6 O23 102.9(2) . . ?
O18 Mo6 O23 96.19(17) . . ?
O22 Mo6 O29 100.9(2) . . ?
O18 Mo6 O29 95.72(17) . . ?
O23 Mo6 O29 149.07(17) . . ?
O22 Mo6 O31 91.60(19) . . ?
O18 Mo6 O31 161.82(17) . . ?
O23 Mo6 O31 79.78(15) . . ?
O29 Mo6 O31 80.03(15) . . ?
O22 Mo6 O30 162.63(18) . . ?
O18 Mo6 O30 90.76(15) . . ?
O23 Mo6 O30 75.54(15) . . ?
O29 Mo6 O30 75.86(14) . . ?
O31 Mo6 O30 71.06(13) . . ?
O24 Mo7 O19 106.44(19) . . ?
O24 Mo7 O23 103.1(2) . . ?
O19 Mo7 O23 96.33(17) . . ?
O24 Mo7 O25 102.5(2) . . ?
O19 Mo7 O25 95.25(17) . . ?
O23 Mo7 O25 147.50(16) . . ?
O24 Mo7 O32 91.50(17) . . ?
O19 Mo7 O32 162.03(16) . . ?
O23 Mo7 O32 80.29(15) . . ?
O25 Mo7 O32 79.39(15) . . ?
O24 Mo7 O30 163.52(16) . . ?
O19 Mo7 O30 90.01(15) . . ?
O23 Mo7 O30 75.33(15) . . ?
O25 Mo7 O30 74.40(14) . . ?
O32 Mo7 O30 72.04(13) . . ?
O26 Mo8 O20 106.85(19) . . ?
O26 Mo8 O25 103.8(2) . . ?
O20 Mo8 O25 96.62(17) . . ?
O26 Mo8 O27 101.1(2) . . ?
O20 Mo8 O27 95.15(17) . . ?
O25 Mo8 O27 148.01(16) . . ?
O26 Mo8 O33 91.38(18) . . ?
O20 Mo8 O33 161.68(16) . . ?
O25 Mo8 O33 80.42(15) . . ?
O27 Mo8 O33 79.13(15) . . ?
O26 Mo8 O30 163.32(17) . . ?
O20 Mo8 O30 89.79(15) . . ?
O25 Mo8 O30 74.73(14) . . ?
O27 Mo8 O30 75.68(15) . . ?
O33 Mo8 O30 71.95(13) . . ?
O28 Mo9 O21 106.91(19) . . ?
O28 Mo9 O29 102.2(2) . . ?
O21 Mo9 O29 95.58(18) . . ?
O28 Mo9 O27 102.1(2) . . ?
O21 Mo9 O27 95.56(17) . . ?
O29 Mo9 O27 148.99(16) . . ?
O28 Mo9 O34 91.74(18) . . ?
O21 Mo9 O34 161.35(16) . . ?
O29 Mo9 O34 79.98(16) . . ?
O27 Mo9 O34 80.26(16) . . ?
O28 Mo9 O30 162.86(17) . . ?
O21 Mo9 O30 90.22(15) . . ?
O29 Mo9 O30 75.66(14) . . ?
O27 Mo9 O30 75.45(15) . . ?
O34 Mo9 O30 71.13(13) . . ?
N4 Mo10 O31 97.8(2) . . ?
N4 Mo10 O32 98.31(19) . . ?
O31 Mo10 O32 89.02(16) . . ?
N4 Mo10 O34 99.07(19) . . ?
O31 Mo10 O34 87.34(17) . . ?
O32 Mo10 O34 162.57(15) . . ?
N4 Mo10 O33 100.3(2) . . ?
O31 Mo10 O33 161.65(15) . . ?
O32 Mo10 O33 90.76(16) . . ?
O34 Mo10 O33 87.40(17) . . ?
N4 Mo10 O30 178.4(2) . . ?
O31 Mo10 O30 80.54(14) . . ?
O32 Mo10 O30 81.84(14) . . ?
O34 Mo10 O30 80.74(14) . . ?
O33 Mo10 O30 81.27(14) . . ?
Mo1 O1 Er1 135.1(2) . . ?
Mo2 O2 Er1 134.9(2) . . ?
Mo3 O3 Er1 133.15(19) . . ?
Mo4 O4 Er1 133.1(2) . . ?
Mo2 O6 Mo1 114.6(2) . . ?
Mo2 O8 Mo3 115.78(19) . . ?
Mo3 O10 Mo4 115.9(2) . . ?
Mo4 O12 Mo1 115.3(2) . . ?
Mo5 O13 Mo3 100.41(13) . . ?
Mo5 O13 Mo4 100.88(14) . . ?
Mo3 O13 Mo4 88.54(13) . . ?
Mo5 O13 Mo1 100.85(14) . . ?
Mo3 O13 Mo1 158.74(16) . . ?
Mo4 O13 Mo1 88.01(12) . . ?
Mo5 O13 Mo2 100.69(14) . . ?
Mo3 O13 Mo2 88.08(12) . . ?
Mo4 O13 Mo2 158.43(16) . . ?
Mo1 O13 Mo2 87.46(12) . . ?
C1 O14 Mo5 128.1(4) . . ?
C1 O14 Mo1 123.9(4) . . ?
Mo5 O14 Mo1 107.52(17) . . ?
C2 O15 Mo5 125.1(4) . . ?
C2 O15 Mo2 121.1(4) . . ?
Mo5 O15 Mo2 107.49(17) . . ?
C3 O16 Mo5 123.8(4) . . ?
C3 O16 Mo3 118.5(3) . . ?
Mo5 O16 Mo3 105.42(15) . . ?
C4 O17 Mo5 128.4(4) . . ?
C4 O17 Mo4 122.4(4) . . ?
Mo5 O17 Mo4 106.41(17) . . ?
Mo6 O18 Er1 133.6(2) . . ?
Mo7 O19 Er1 134.23(19) . . ?
Mo8 O20 Er1 134.72(19) . . ?
Mo9 O21 Er1 133.7(2) . . ?
Mo7 O23 Mo6 114.8(2) . . ?
Mo8 O25 Mo7 115.78(19) . . ?
Mo9 O27 Mo8 114.7(2) . . ?
Mo9 O29 Mo6 114.52(18) . . ?
Mo10 O30 Mo6 101.12(13) . . ?
Mo10 O30 Mo8 100.52(14) . . ?
Mo6 O30 Mo8 158.36(16) . . ?
Mo10 O30 Mo7 100.07(13) . . ?
Mo6 O30 Mo7 87.94(12) . . ?
Mo8 O30 Mo7 88.39(12) . . ?
Mo10 O30 Mo9 101.05(13) . . ?
Mo6 O30 Mo9 87.80(12) . . ?
Mo8 O30 Mo9 87.99(12) . . ?
Mo7 O30 Mo9 158.88(16) . . ?
C5 O31 Mo10 128.2(4) . . ?
C5 O31 Mo6 123.4(4) . . ?
Mo10 O31 Mo6 107.28(16) . . ?
C6 O32 Mo10 125.4(4) . . ?
C6 O32 Mo7 121.7(4) . . ?
Mo10 O32 Mo7 106.05(16) . . ?
C7 O33 Mo10 123.9(4) . . ?
C7 O33 Mo8 118.6(4) . . ?
Mo10 O33 Mo8 106.21(16) . . ?
C8 O34 Mo10 123.7(4) . . ?
C8 O34 Mo9 123.8(4) . . ?
Mo10 O34 Mo9 107.07(16) . . ?
N2 N1 Mo5 170.7(5) . . ?
N1 N2 C9 119.7(5) . . ?
O36 N3 O35 123.0(8) . . ?
O36 N3 C14 117.5(8) . . ?
O35 N3 C14 119.3(8) . . ?
N5 N4 Mo10 175.7(5) . . ?
N4 N5 C15 119.1(6) . . ?
O38 N6 O37 125.1(11) . . ?
O38 N6 C20 118.5(13) . . ?
O37 N6 C20 116.3(12) . . ?
C25 N7 C33 111.7(5) . . ?
C25 N7 C21 107.7(5) . . ?
C33 N7 C21 107.7(5) . . ?
C25 N7 C29 108.6(5) . . ?
C33 N7 C29 108.9(5) . . ?
C21 N7 C29 112.3(5) . . ?
C45 N8 C41 108.6(4) . . ?
C45 N8 C49 109.1(4) . . ?
C41 N8 C49 111.2(5) . . ?
C45 N8 C37 111.1(5) . . ?
C41 N8 C37 108.8(5) . . ?
C49 N8 C37 108.2(5) . . ?
C65 N9 C61 106.7(5) . . ?
C65 N9 C53 110.3(5) . . ?
C61 N9 C53 110.7(5) . . ?
C65 N9 C57 111.1(5) . . ?
C61 N9 C57 110.8(4) . . ?
C53 N9 C57 107.2(4) . . ?
C11 C9 N2 123.2(5) . . ?
C11 C9 C10 120.7(6) . . ?
N2 C9 C10 116.1(6) . . ?
C12 C10 C9 119.6(7) . . ?
C9 C11 C13 118.7(6) . . ?
C14 C12 C10 119.8(7) . . ?
C14 C13 C11 119.9(7) . . ?
C12 C14 C13 121.3(7) . . ?
C12 C14 N3 118.5(7) . . ?
C13 C14 N3 120.2(8) . . ?
N5 C15 C17 117.2(7) . . ?
N5 C15 C16 123.3(6) . . ?
C17 C15 C16 119.5(7) . . ?
C18 C16 C15 121.1(8) . . ?
C15 C17 C19 119.1(9) . . ?
C20 C18 C16 118.9(9) . . ?
C20 C19 C17 119.5(8) . . ?
C18 C20 C19 121.9(8) . . ?
C18 C20 N6 119.9(11) . . ?
C19 C20 N6 118.1(10) . . ?
N7 C21 C22 116.3(5) . . ?
C23 C22 C21 110.0(6) . . ?
C22 C23 C24 114.1(7) . . ?
N7 C25 C26 116.1(6) . . ?
C25 C26 C27 111.4(7) . . ?
C28 C27 C26 111.2(8) . . ?
C30 C29 N7 116.1(5) . . ?
C29 C30 C31 111.4(6) . . ?
C32 C31 C30 111.9(6) . . ?
C34 C33 N7 115.5(6) . . ?
C35 C34 C33 111.6(7) . . ?
C34 C35 C36 112.2(8) . . ?
C38 C37 N8 115.1(6) . . ?
C37 C38 C39 110.5(6) . . ?
C40 C39 C38 110.3(7) . . ?
C42 C41 N8 116.1(5) . . ?
C43 C42 C41 110.4(5) . . ?
C44 C43 C42 112.7(6) . . ?
N8 C45 C46 116.0(5) . . ?
C47 C46 C45 112.4(6) . . ?
C48 C47 C46 112.1(7) . . ?
C50 C49 N8 115.5(5) . . ?
C49 C50 C51 110.2(5) . . ?
C52 C51 C50 112.5(6) . . ?
C54 C53 N9 114.8(5) . . ?
C55 C54 C53 111.6(6) . . ?
C54 C55 C56 112.7(7) . . ?
N9 C57 C58 114.8(5) . . ?
C59 C58 C57 110.2(5) . . ?
C60 C59 C58 112.0(6) . . ?
C62 C61 N9 115.6(5) . . ?
C61 C62 C63 110.1(6) . . ?
C64 C63 C62 112.3(6) . . ?
N9 C65 C66 116.6(5) . . ?
C67 C66 C65 110.0(6) . . ?
C66 C67 C68 112.7(8) . . ?
C69 O39 C72 107.2(8) . . ?
O39 C69 C70 105.2(8) . . ?
O39 C72 C71 103.8(12) . . ?
C71 C70 C69 102.9(13) . . ?
C70 C71 C72 111.0(14) . . ?
####################################################################### 
# 
# 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_YbMo10
_database_code_depnum_ccdc_archive 'CCDC 1482842'
_audit_update_record             
;
2016-05-31 deposited with the CCDC.
2016-08-24 downloaded from the CCDC.
;

_chemical_formula_moiety         'C20 H32 Mo10 N6 O38 Yb, 3(C16 H36 N), C H Cl3'
_chemical_formula_sum            'C69 H141 Cl3 Mo10 N9 O38 Yb'
_chemical_formula_weight         2943.69

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'
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'
Cl Cl 0.1484 0.1585 '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'
Yb Yb -0.3850 5.5486 '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 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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

_cell_length_a                   25.7981(4)
_cell_length_b                   21.3853(3)
_cell_length_c                   19.7968(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.0700(10)
_cell_angle_gamma                90
_cell_volume                     10440.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    9398
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      33.17

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_F_000             5852
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            234650
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.826
_diffrn_reflns_theta_max         33.244
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             40039
_reflns_number_gt                29995
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+87.5451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         40039
_refine_ls_number_parameters     1233
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1719
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.258
_refine_diff_density_min         -2.290
_refine_diff_density_rms         0.439

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
Yb1 Yb 0.27582(2) 0.47378(2) 0.59309(2) 0.02345(5) Uani 1 1 d . . . . .
Mo1 Mo 0.36750(2) 0.55905(2) 0.75009(2) 0.02822(9) Uani 1 1 d . . . . .
Mo2 Mo 0.32490(2) 0.42472(3) 0.78481(2) 0.03376(11) Uani 1 1 d . . . . .
Mo3 Mo 0.38449(2) 0.35787(2) 0.68155(3) 0.02910(9) Uani 1 1 d . . . . .
Mo4 Mo 0.42758(2) 0.49278(2) 0.64751(2) 0.02223(8) Uani 1 1 d . . . . .
Mo5 Mo 0.46160(2) 0.44613(2) 0.81896(2) 0.02818(9) Uani 1 1 d . . . . .
Mo6 Mo 0.13371(2) 0.53965(2) 0.52985(2) 0.02737(9) Uani 1 1 d . . . . .
Mo7 Mo 0.14419(2) 0.39279(2) 0.50051(2) 0.02856(9) Uani 1 1 d . . . . .
Mo8 Mo 0.22058(2) 0.42454(2) 0.40219(2) 0.02504(8) Uani 1 1 d . . . . .
Mo9 Mo 0.20999(2) 0.57188(2) 0.43155(2) 0.02580(8) Uani 1 1 d . . . . .
Mo10 Mo 0.09442(2) 0.48963(2) 0.35765(2) 0.02821(9) Uani 1 1 d . . . . .
Cl1A Cl 0.8188(3) 0.4531(4) 0.8343(4) 0.120(2) Uani 0.6 1 d D U P A 1
Cl2A Cl 0.7055(3) 0.4496(5) 0.7931(5) 0.130(3) Uani 0.6 1 d D U P A 1
Cl3A Cl 0.7612(6) 0.5694(4) 0.8172(6) 0.183(4) Uani 0.6 1 d D U P A 1
Cl1B Cl 0.7117(6) 0.5017(13) 0.7840(11) 0.217(10) Uani 0.4 1 d D U P B 2
Cl2B Cl 0.8210(6) 0.5425(9) 0.8558(7) 0.169(6) Uani 0.4 1 d D U P B 2
Cl3B Cl 0.8108(7) 0.4256(7) 0.7905(8) 0.160(6) Uani 0.4 1 d D U P B 2
O1 O 0.31127(14) 0.55444(19) 0.6747(2) 0.0281(7) Uani 1 1 d . . . . .
O2 O 0.27509(15) 0.4394(2) 0.7049(2) 0.0318(8) Uani 1 1 d . . . . .
O3 O 0.32555(15) 0.38177(18) 0.6177(2) 0.0289(7) Uani 1 1 d . . . . .
O4 O 0.36312(14) 0.49660(18) 0.58640(19) 0.0256(7) Uani 1 1 d . . . . .
O5 O 0.36830(18) 0.6325(2) 0.7826(3) 0.0452(11) Uani 1 1 d . . . . .
O6 O 0.33731(16) 0.5114(2) 0.8103(2) 0.0381(10) Uani 1 1 d . . . . .
O7 O 0.2919(2) 0.3989(3) 0.8423(3) 0.0551(15) Uani 1 1 d . . . . .
O8 O 0.35073(17) 0.3482(2) 0.7551(2) 0.0394(10) Uani 1 1 d . . . . .
O9 O 0.3966(2) 0.2831(2) 0.6610(3) 0.0462(12) Uani 1 1 d . . . . .
O10 O 0.43291(15) 0.40324(18) 0.6436(2) 0.0288(7) Uani 1 1 d . . . . .
O11 O 0.47266(15) 0.5163(2) 0.6045(2) 0.0324(8) Uani 1 1 d . . . . .
O12 O 0.42080(14) 0.56487(18) 0.7000(2) 0.0270(7) Uani 1 1 d . . . . .
O13 O 0.39070(13) 0.45712(17) 0.73338(18) 0.0233(6) Uani 1 1 d . . . . .
O14 O 0.44489(16) 0.5339(2) 0.8366(2) 0.0336(9) Uani 1 1 d . . . . .
O15 O 0.40638(17) 0.4174(3) 0.8650(2) 0.0412(11) Uani 1 1 d . . . . .
O16 O 0.45748(17) 0.3599(2) 0.7759(2) 0.0348(9) Uani 1 1 d . . . . .
O17 O 0.49682(14) 0.47398(18) 0.7463(2) 0.0262(7) Uani 1 1 d . . . . .
O18 O 0.19648(15) 0.52752(19) 0.5933(2) 0.0297(8) Uani 1 1 d . . . . .
O19 O 0.20497(16) 0.40168(19) 0.5680(2) 0.0301(8) Uani 1 1 d . . . . .
O20 O 0.27062(14) 0.42972(18) 0.48308(19) 0.0261(7) Uani 1 1 d . . . . .
O21 O 0.26107(14) 0.55417(18) 0.5092(2) 0.0269(7) Uani 1 1 d . . . . .
O22 O 0.09543(17) 0.5830(2) 0.5685(3) 0.0427(11) Uani 1 1 d . . . . .
O23 O 0.10659(16) 0.4573(2) 0.5346(2) 0.0325(8) Uani 1 1 d . . . . .
O24 O 0.1138(2) 0.3272(2) 0.5200(3) 0.0459(11) Uani 1 1 d . . . . .
O25 O 0.17688(16) 0.36391(19) 0.4311(2) 0.0309(8) Uani 1 1 d . . . . .
O26 O 0.24775(19) 0.3825(2) 0.3477(2) 0.0420(10) Uani 1 1 d . . . . .
O27 O 0.22868(15) 0.50860(19) 0.3734(2) 0.0285(7) Uani 1 1 d . . . . .
O28 O 0.22827(18) 0.6393(2) 0.4003(3) 0.0396(10) Uani 1 1 d . . . . .
O29 O 0.15943(15) 0.60242(18) 0.4779(2) 0.0310(8) Uani 1 1 d . . . . .
O30 O 0.16306(13) 0.48407(17) 0.44772(18) 0.0224(6) Uani 1 1 d . . . . .
O31 O 0.06668(15) 0.5368(2) 0.4273(2) 0.0340(9) Uani 1 1 d . . . . .
O32 O 0.07626(16) 0.4114(2) 0.4020(2) 0.0345(9) Uani 1 1 d . . . . .
O33 O 0.14138(16) 0.4351(2) 0.3161(2) 0.0328(8) Uani 1 1 d . . . . .
O34 O 0.13259(17) 0.5661(2) 0.3412(2) 0.0342(8) Uani 1 1 d . . . . .
O35 O 0.8005(2) 0.4848(5) 1.0664(5) 0.097(3) Uani 1 1 d . . . . .
O36 O 0.7739(3) 0.5605(4) 0.9958(7) 0.117(4) Uani 1 1 d . . . . .
O37 O 0.0006(4) 0.4007(5) -0.0589(4) 0.103(3) Uani 1 1 d . . . . .
O38 O -0.0861(4) 0.3977(5) -0.0726(4) 0.108(3) Uani 1 1 d . . . . .
N1 N 0.5199(2) 0.4304(3) 0.8914(3) 0.0379(11) Uani 1 1 d . . . . .
N2 N 0.5570(2) 0.4100(4) 0.9422(3) 0.0504(16) Uani 1 1 d . . . . .
N3 N 0.7651(3) 0.5125(5) 1.0224(5) 0.069(2) Uani 1 1 d . . . . .
N4 N 0.03515(19) 0.4950(3) 0.2837(3) 0.0362(11) Uani 1 1 d . . . . .
N5 N -0.0087(2) 0.5014(3) 0.2362(3) 0.0445(14) Uani 1 1 d . . . . .
N6 N -0.0389(4) 0.4090(4) -0.0374(4) 0.076(3) Uani 1 1 d . . . . .
N7 N 0.22277(19) 0.7442(2) 0.6160(3) 0.0317(9) Uani 1 1 d . . . . .
N8 N 0.1353(2) 0.3391(3) 0.7511(3) 0.0468(14) Uani 1 1 d . . . . .
N9 N 0.41182(18) 0.3563(2) 0.4326(3) 0.0305(9) Uani 1 1 d . . . . .
C1 C 0.4635(3) 0.5688(4) 0.8993(4) 0.056(2) Uani 1 1 d . . . . .
H1A H 0.4417 0.5584 0.9309 0.084 Uiso 1 1 calc R U . . .
H1B H 0.4600 0.6135 0.8881 0.084 Uiso 1 1 calc R U . . .
H1C H 0.5016 0.5587 0.9226 0.084 Uiso 1 1 calc R U . . .
C2 C 0.4138(3) 0.3977(6) 0.9335(4) 0.070(3) Uani 1 1 d . . . . .
H2A H 0.4033 0.3536 0.9333 0.105 Uiso 1 1 calc R U . . .
H2B H 0.3913 0.4230 0.9552 0.105 Uiso 1 1 calc R U . . .
H2C H 0.4520 0.4024 0.9606 0.105 Uiso 1 1 calc R U . . .
C3 C 0.4770(4) 0.3043(4) 0.8125(5) 0.064(2) Uani 1 1 d . . . . .
H3A H 0.5123 0.3121 0.8471 0.096 Uiso 1 1 calc R U . . .
H3B H 0.4809 0.2723 0.7789 0.096 Uiso 1 1 calc R U . . .
H3C H 0.4513 0.2897 0.8371 0.096 Uiso 1 1 calc R U . . .
C4 C 0.5458(2) 0.4478(3) 0.7393(4) 0.0369(12) Uani 1 1 d . . . . .
H4A H 0.5701 0.4376 0.7862 0.055 Uiso 1 1 calc R U . . .
H4B H 0.5635 0.4781 0.7162 0.055 Uiso 1 1 calc R U . . .
H4C H 0.5375 0.4097 0.7107 0.055 Uiso 1 1 calc R U . . .
C5 C 0.0137(3) 0.5499(7) 0.4219(6) 0.106(5) Uani 1 1 d . . . . .
H5A H -0.0074 0.5519 0.3719 0.159 Uiso 1 1 calc R U . . .
H5B H 0.0115 0.5902 0.4445 0.159 Uiso 1 1 calc R U . . .
H5C H -0.0010 0.5169 0.4454 0.159 Uiso 1 1 calc R U . . .
C6 C 0.0244(3) 0.3850(5) 0.3907(5) 0.065(3) Uani 1 1 d . . . . .
H6A H 0.0053 0.4070 0.4198 0.098 Uiso 1 1 calc R U . . .
H6B H 0.0280 0.3407 0.4037 0.098 Uiso 1 1 calc R U . . .
H6C H 0.0038 0.3891 0.3407 0.098 Uiso 1 1 calc R U . . .
C7 C 0.1217(3) 0.3800(4) 0.2759(4) 0.057(2) Uani 1 1 d . . . . .
H7A H 0.1180 0.3464 0.3078 0.085 Uiso 1 1 calc R U . . .
H7B H 0.1472 0.3672 0.2504 0.085 Uiso 1 1 calc R U . . .
H7C H 0.0862 0.3887 0.2420 0.085 Uiso 1 1 calc R U . . .
C8 C 0.1095(4) 0.6189(5) 0.3006(7) 0.091(4) Uani 1 1 d . . . . .
H8A H 0.0815 0.6053 0.2580 0.137 Uiso 1 1 calc R U . . .
H8B H 0.1378 0.6418 0.2870 0.137 Uiso 1 1 calc R U . . .
H8C H 0.0933 0.6462 0.3286 0.137 Uiso 1 1 calc R U . . .
C9 C 0.6082(2) 0.4384(4) 0.9596(3) 0.0419(15) Uani 1 1 d . . . . .
C10 C 0.6192(3) 0.4909(4) 0.9262(3) 0.0431(14) Uani 1 1 d . . . . .
H10 H 0.5916 0.5097 0.8890 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6483(3) 0.4101(6) 1.0144(5) 0.073(3) Uani 1 1 d . . . . .
H11 H 0.6406 0.3733 1.0366 0.088 Uiso 1 1 calc R U . . .
C12 C 0.6712(3) 0.5163(4) 0.9473(5) 0.0523(18) Uani 1 1 d . . . . .
H12 H 0.6796 0.5527 0.9250 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6995(3) 0.4367(6) 1.0358(5) 0.076(3) Uani 1 1 d . . . . .
H13 H 0.7268 0.4193 1.0745 0.091 Uiso 1 1 calc R U . . .
C14 C 0.7106(3) 0.4874(4) 1.0016(4) 0.0501(18) Uani 1 1 d . . . . .
C15 C -0.0134(3) 0.4831(4) 0.1677(4) 0.0488(17) Uani 1 1 d . . . . .
C16 C -0.0655(3) 0.4798(5) 0.1200(4) 0.061(2) Uani 1 1 d . . . . .
H16 H -0.0956 0.4943 0.1341 0.073 Uiso 1 1 calc R U . . .
C17 C 0.0310(3) 0.4649(4) 0.1438(4) 0.0493(17) Uani 1 1 d . . . . .
H17 H 0.0670 0.4694 0.1740 0.059 Uiso 1 1 calc R U . . .
C18 C -0.0741(3) 0.4559(5) 0.0535(4) 0.058(2) Uani 1 1 d . . . . .
H18 H -0.1098 0.4536 0.0220 0.070 Uiso 1 1 calc R U . . .
C19 C 0.0222(4) 0.4403(5) 0.0758(4) 0.058(2) Uani 1 1 d . . . . .
H19 H 0.0519 0.4275 0.0600 0.069 Uiso 1 1 calc R U . . .
C20 C -0.0299(4) 0.4350(4) 0.0322(4) 0.057(2) Uani 1 1 d . . . . .
C21 C 0.1718(2) 0.7115(3) 0.6208(3) 0.0315(10) Uani 1 1 d . . . . .
H21A H 0.1824 0.6768 0.6551 0.038 Uiso 1 1 calc R U . . .
H21B H 0.1531 0.6931 0.5741 0.038 Uiso 1 1 calc R U . . .
C22 C 0.1321(3) 0.7535(3) 0.6429(5) 0.0458(16) Uani 1 1 d . . . . .
H22A H 0.1508 0.7731 0.6889 0.055 Uiso 1 1 calc R U . . .
H22B H 0.1200 0.7873 0.6076 0.055 Uiso 1 1 calc R U . . .
C23 C 0.0834(3) 0.7182(4) 0.6494(4) 0.0458(15) Uani 1 1 d . . . . .
H23A H 0.0956 0.6839 0.6841 0.055 Uiso 1 1 calc R U . . .
H23B H 0.0644 0.6991 0.6032 0.055 Uiso 1 1 calc R U . . .
C24 C 0.0443(3) 0.7597(4) 0.6725(5) 0.059(2) Uani 1 1 d . . . . .
H24A H 0.0133 0.7347 0.6760 0.089 Uiso 1 1 calc R U . . .
H24B H 0.0627 0.7780 0.7187 0.089 Uiso 1 1 calc R U . . .
H24C H 0.0315 0.7931 0.6378 0.089 Uiso 1 1 calc R U . . .
C25 C 0.2596(2) 0.6938(3) 0.5992(3) 0.0329(11) Uani 1 1 d . . . . .
H25A H 0.2634 0.6591 0.6334 0.040 Uiso 1 1 calc R U . . .
H25B H 0.2418 0.6768 0.5515 0.040 Uiso 1 1 calc R U . . .
C26 C 0.3158(3) 0.7172(3) 0.6016(4) 0.0429(14) Uani 1 1 d . . . . .
H26A H 0.3371 0.7254 0.6512 0.051 Uiso 1 1 calc R U . . .
H26B H 0.3126 0.7569 0.5750 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3452(3) 0.6686(3) 0.5694(3) 0.0386(13) Uani 1 1 d . . . . .
H27A H 0.3435 0.6275 0.5916 0.046 Uiso 1 1 calc R U . . .
H27B H 0.3262 0.6647 0.5183 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4037(3) 0.6855(4) 0.5793(5) 0.0534(19) Uani 1 1 d . . . . .
H28A H 0.4208 0.6532 0.5579 0.080 Uiso 1 1 calc R U . . .
H28B H 0.4056 0.7258 0.5566 0.080 Uiso 1 1 calc R U . . .
H28C H 0.4229 0.6886 0.6299 0.080 Uiso 1 1 calc R U . . .
C29 C 0.2511(3) 0.7770(3) 0.6841(3) 0.0371(12) Uani 1 1 d . . . . .
H29A H 0.2280 0.8120 0.6907 0.045 Uiso 1 1 calc R U . . .
H29B H 0.2853 0.7953 0.6798 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2645(3) 0.7363(3) 0.7495(3) 0.0406(13) Uani 1 1 d . . . . .
H30A H 0.2858 0.6996 0.7428 0.049 Uiso 1 1 calc R U . . .
H30B H 0.2305 0.7210 0.7574 0.049 Uiso 1 1 calc R U . . .
C31 C 0.2967(3) 0.7733(4) 0.8134(4) 0.0499(17) Uani 1 1 d . . . . .
H31A H 0.3306 0.7886 0.8051 0.060 Uiso 1 1 calc R U . . .
H31B H 0.2753 0.8102 0.8196 0.060 Uiso 1 1 calc R U . . .
C32 C 0.3107(4) 0.7351(5) 0.8794(4) 0.061(2) Uani 1 1 d . . . . .
H32A H 0.3314 0.7607 0.9192 0.092 Uiso 1 1 calc R U . . .
H32B H 0.2773 0.7206 0.8883 0.092 Uiso 1 1 calc R U . . .
H32C H 0.3325 0.6990 0.8739 0.092 Uiso 1 1 calc R U . . .
C33 C 0.2089(3) 0.7937(3) 0.5580(4) 0.0406(13) Uani 1 1 d . . . . .
H33A H 0.1840 0.8245 0.5694 0.049 Uiso 1 1 calc R U . . .
H33B H 0.2426 0.8162 0.5588 0.049 Uiso 1 1 calc R U . . .
C34 C 0.1831(3) 0.7700(4) 0.4839(4) 0.0485(16) Uani 1 1 d . . . . .
H34A H 0.2099 0.7451 0.4684 0.058 Uiso 1 1 calc R U . . .
H34B H 0.1522 0.7423 0.4835 0.058 Uiso 1 1 calc R U . . .
C35 C 0.1633(4) 0.8233(5) 0.4333(5) 0.065(2) Uani 1 1 d . . . . .
H35A H 0.1945 0.8499 0.4328 0.079 Uiso 1 1 calc R U . . .
H35B H 0.1378 0.8491 0.4503 0.079 Uiso 1 1 calc R U . . .
C36 C 0.1351(5) 0.8018(6) 0.3588(5) 0.088(4) Uani 1 1 d . . . . .
H36A H 0.1232 0.8384 0.3283 0.132 Uiso 1 1 calc R U . . .
H36B H 0.1603 0.7771 0.3411 0.132 Uiso 1 1 calc R U . . .
H36C H 0.1036 0.7762 0.3586 0.132 Uiso 1 1 calc R U . . .
C37 C 0.0862(3) 0.2968(5) 0.7251(5) 0.057(2) Uani 1 1 d . . . . .
H37A H 0.0969 0.2539 0.7423 0.068 Uiso 1 1 calc R U . . .
H37B H 0.0581 0.3109 0.7466 0.068 Uiso 1 1 calc R U . . .
C38 C 0.0614(4) 0.2943(6) 0.6468(5) 0.076(3) Uani 1 1 d . . . . .
H38A H 0.0886 0.2789 0.6244 0.091 Uiso 1 1 calc R U . . .
H38B H 0.0504 0.3369 0.6286 0.091 Uiso 1 1 calc R U . . .
C39 C 0.0124(4) 0.2516(6) 0.6271(6) 0.084(3) Uani 1 1 d . . . . .
H39A H 0.0241 0.2089 0.6440 0.101 Uiso 1 1 calc R U . . .
H39B H -0.0135 0.2660 0.6520 0.101 Uiso 1 1 calc R U . . .
C40 C -0.0159(5) 0.2489(8) 0.5507(7) 0.107(5) Uani 1 1 d . . . . .
H40A H -0.0470 0.2205 0.5423 0.160 Uiso 1 1 calc R U . . .
H40B H -0.0287 0.2908 0.5336 0.160 Uiso 1 1 calc R U . . .
H40C H 0.0091 0.2336 0.5255 0.160 Uiso 1 1 calc R U . . .
C41 C 0.1595(3) 0.3275(5) 0.8299(5) 0.063(2) Uani 1 1 d . . . . .
H41A H 0.1680 0.2824 0.8369 0.075 Uiso 1 1 calc R U . . .
H41B H 0.1942 0.3506 0.8461 0.075 Uiso 1 1 calc R U . . .
C42 C 0.1257(4) 0.3454(5) 0.8761(5) 0.067(2) Uani 1 1 d . . . . .
H42A H 0.0874 0.3342 0.8526 0.081 Uiso 1 1 calc R U . . .
H42B H 0.1277 0.3912 0.8836 0.081 Uiso 1 1 calc R U . . .
C43 C 0.1450(6) 0.3123(7) 0.9467(7) 0.094(4) Uani 1 1 d . . . . .
H43A H 0.1388 0.2669 0.9384 0.113 Uiso 1 1 calc R U . . .
H43B H 0.1846 0.3187 0.9658 0.113 Uiso 1 1 calc R U . . .
C44 C 0.1206(6) 0.3309(7) 0.9994(6) 0.099(4) Uani 1 1 d . . . . .
H44A H 0.1362 0.3065 1.0425 0.149 Uiso 1 1 calc R U . . .
H44B H 0.1274 0.3754 1.0097 0.149 Uiso 1 1 calc R U . . .
H44C H 0.0814 0.3234 0.9822 0.149 Uiso 1 1 calc R U . . .
C45 C 0.1192(3) 0.4067(4) 0.7349(5) 0.0508(18) Uani 1 1 d . . . . .
H45A H 0.1049 0.4115 0.6830 0.061 Uiso 1 1 calc R U . . .
H45B H 0.0892 0.4164 0.7550 0.061 Uiso 1 1 calc R U . . .
C46 C 0.1630(3) 0.4541(4) 0.7620(5) 0.058(2) Uani 1 1 d . . . . .
H46A H 0.1942 0.4435 0.7446 0.070 Uiso 1 1 calc R U . . .
H46B H 0.1754 0.4524 0.8142 0.070 Uiso 1 1 calc R U . . .
C47 C 0.1440(3) 0.5201(4) 0.7385(4) 0.0535(19) Uani 1 1 d . . . . .
H47A H 0.1283 0.5209 0.6865 0.064 Uiso 1 1 calc R U . . .
H47B H 0.1151 0.5323 0.7597 0.064 Uiso 1 1 calc R U . . .
C48 C 0.1891(4) 0.5661(4) 0.7597(5) 0.065(2) Uani 1 1 d . . . . .
H48A H 0.1753 0.6080 0.7437 0.098 Uiso 1 1 calc R U . . .
H48B H 0.2043 0.5661 0.8112 0.098 Uiso 1 1 calc R U . . .
H48C H 0.2174 0.5547 0.7380 0.098 Uiso 1 1 calc R U . . .
C49 C 0.1790(4) 0.3232(4) 0.7166(7) 0.072(3) Uani 1 1 d . . . . .
H49A H 0.2112 0.3493 0.7386 0.087 Uiso 1 1 calc R U . . .
H49B H 0.1657 0.3348 0.6661 0.087 Uiso 1 1 calc R U . . .
C50 C 0.1971(4) 0.2540(6) 0.7215(10) 0.111(5) Uani 1 1 d . . . . .
H50A H 0.1661 0.2253 0.7027 0.133 Uiso 0.5 1 d R U P C 1
H50B H 0.2170 0.2418 0.7706 0.133 Uiso 0.5 1 d R U P C 1
H50C H 0.1888 0.2352 0.7629 0.133 Uiso 0.5 1 d R U P D 2
H50D H 0.1743 0.2322 0.6791 0.133 Uiso 0.5 1 d R U P D 2
C51A C 0.2371(9) 0.2562(12) 0.6703(14) 0.060(5) Uani 0.5 1 d . . P E 1
H51A H 0.2159 0.2669 0.6213 0.072 Uiso 0.5 1 calc R U P E 1
H51B H 0.2657 0.2882 0.6875 0.072 Uiso 0.5 1 calc R U P E 1
C52A C 0.2618(12) 0.1931(14) 0.6725(14) 0.109(10) Uani 0.5 1 d . . P E 1
H52A H 0.2860 0.1927 0.6424 0.163 Uiso 0.5 1 calc R U P E 1
H52B H 0.2827 0.1831 0.7212 0.163 Uiso 0.5 1 calc R U P E 1
H52C H 0.2332 0.1619 0.6553 0.163 Uiso 0.5 1 calc R U P E 1
C51B C 0.2552(7) 0.2395(8) 0.7274(11) 0.061(5) Uani 0.5 1 d . . P E 2
H51C H 0.2806 0.2690 0.7590 0.073 Uiso 0.5 1 calc R U P E 2
H51D H 0.2651 0.1960 0.7431 0.073 Uiso 0.5 1 calc R U P E 2
C52B C 0.2521(11) 0.2490(12) 0.6521(15) 0.070(7) Uani 0.5 1 d . . P E 2
H52D H 0.2877 0.2413 0.6456 0.105 Uiso 0.5 1 calc R U P E 2
H52E H 0.2255 0.2200 0.6226 0.105 Uiso 0.5 1 calc R U P E 2
H52F H 0.2409 0.2921 0.6383 0.105 Uiso 0.5 1 calc R U P E 2
C53 C 0.4612(2) 0.3155(3) 0.4638(3) 0.0344(11) Uani 1 1 d . . . . .
H53A H 0.4902 0.3289 0.4435 0.041 Uiso 1 1 calc R U . . .
H53B H 0.4516 0.2718 0.4486 0.041 Uiso 1 1 calc R U . . .
C54 C 0.4837(2) 0.3166(3) 0.5441(4) 0.0384(13) Uani 1 1 d . . . . .
H54A H 0.5030 0.3566 0.5590 0.046 Uiso 1 1 calc R U . . .
H54B H 0.4533 0.3144 0.5650 0.046 Uiso 1 1 calc R U . . .
C55 C 0.5218(3) 0.2632(4) 0.5712(4) 0.0489(16) Uani 1 1 d . . . . .
H55A H 0.5520 0.2653 0.5499 0.059 Uiso 1 1 calc R U . . .
H55B H 0.5024 0.2233 0.5562 0.059 Uiso 1 1 calc R U . . .
C56 C 0.5447(3) 0.2638(4) 0.6507(5) 0.058(2) Uani 1 1 d . . . . .
H56A H 0.5693 0.2282 0.6660 0.087 Uiso 1 1 calc R U . . .
H56B H 0.5647 0.3028 0.6658 0.087 Uiso 1 1 calc R U . . .
H56C H 0.5150 0.2608 0.6721 0.087 Uiso 1 1 calc R U . . .
C57 C 0.3927(2) 0.3462(3) 0.3533(3) 0.0359(12) Uani 1 1 d . . . . .
H57A H 0.3585 0.3698 0.3337 0.043 Uiso 1 1 calc R U . . .
H57B H 0.3842 0.3013 0.3441 0.043 Uiso 1 1 calc R U . . .
C58 C 0.4323(3) 0.3656(3) 0.3135(3) 0.0391(13) Uani 1 1 d . . . . .
H58A H 0.4442 0.4092 0.3260 0.047 Uiso 1 1 calc R U . . .
H58B H 0.4647 0.3383 0.3276 0.047 Uiso 1 1 calc R U . . .
C59 C 0.4062(3) 0.3608(4) 0.2344(4) 0.0479(16) Uani 1 1 d . . . . .
H59A H 0.3894 0.3190 0.2231 0.057 Uiso 1 1 calc R U . . .
H59B H 0.3771 0.3924 0.2196 0.057 Uiso 1 1 calc R U . . .
C60 C 0.4460(4) 0.3705(4) 0.1933(4) 0.059(2) Uani 1 1 d . . . . .
H60A H 0.4272 0.3669 0.1426 0.088 Uiso 1 1 calc R U . . .
H60B H 0.4622 0.4122 0.2034 0.088 Uiso 1 1 calc R U . . .
H60C H 0.4745 0.3387 0.2069 0.088 Uiso 1 1 calc R U . . .
C61 C 0.4272(2) 0.4241(3) 0.4511(3) 0.0305(10) Uani 1 1 d . . . . .
H61A H 0.4607 0.4334 0.4384 0.037 Uiso 1 1 calc R U . . .
H61B H 0.4356 0.4291 0.5029 0.037 Uiso 1 1 calc R U . . .
C62 C 0.3844(2) 0.4720(3) 0.4155(4) 0.0349(12) Uani 1 1 d . . . . .
H62A H 0.3747 0.4669 0.3635 0.042 Uiso 1 1 calc R U . . .
H62B H 0.3513 0.4652 0.4301 0.042 Uiso 1 1 calc R U . . .
C63 C 0.4056(3) 0.5372(3) 0.4355(3) 0.0349(11) Uani 1 1 d . . . . .
H63A H 0.4133 0.5424 0.4872 0.042 Uiso 1 1 calc R U . . .
H63B H 0.4402 0.5423 0.4240 0.042 Uiso 1 1 calc R U . . .
C64 C 0.3668(3) 0.5873(3) 0.3986(5) 0.0521(18) Uani 1 1 d . . . . .
H64A H 0.3827 0.6284 0.4136 0.078 Uiso 1 1 calc R U . . .
H64B H 0.3597 0.5830 0.3474 0.078 Uiso 1 1 calc R U . . .
H64C H 0.3328 0.5831 0.4106 0.078 Uiso 1 1 calc R U . . .
C65 C 0.3656(2) 0.3393(3) 0.4633(3) 0.0346(11) Uani 1 1 d . . . . .
H65A H 0.3743 0.3558 0.5121 0.042 Uiso 1 1 calc R U . . .
H65B H 0.3320 0.3603 0.4350 0.042 Uiso 1 1 calc R U . . .
C66 C 0.3546(3) 0.2701(3) 0.4650(4) 0.0442(15) Uani 1 1 d . . . . .
H66A H 0.3868 0.2491 0.4968 0.053 Uiso 1 1 calc R U . . .
H66B H 0.3483 0.2524 0.4170 0.053 Uiso 1 1 calc R U . . .
C67 C 0.3051(3) 0.2571(4) 0.4907(5) 0.0488(17) Uani 1 1 d . . . . .
H67A H 0.3083 0.2814 0.5343 0.059 Uiso 1 1 calc R U . . .
H67B H 0.2719 0.2710 0.4543 0.059 Uiso 1 1 calc R U . . .
C68 C 0.3004(4) 0.1883(4) 0.5056(6) 0.064(2) Uani 1 1 d . . . . .
H68A H 0.2685 0.1814 0.5219 0.097 Uiso 1 1 calc R U . . .
H68B H 0.2966 0.1642 0.4623 0.097 Uiso 1 1 calc R U . . .
H68C H 0.3330 0.1746 0.5422 0.097 Uiso 1 1 calc R U . . .
C69A C 0.7609(7) 0.4925(8) 0.7853(14) 0.133(7) Uani 0.6 1 d D U P A 1
H69A H 0.7603 0.4938 0.7345 0.159 Uiso 0.6 1 calc R U P A 1
C69B C 0.7791(8) 0.4968(10) 0.7902(12) 0.100(6) Uani 0.4 1 d D U P B 2
H69B H 0.7814 0.5170 0.7456 0.120 Uiso 0.4 1 calc R U P B 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
Yb1 O3 2.321(4) . ?
Yb1 O19 2.331(4) . ?
Yb1 O2 2.337(4) . ?
Yb1 O20 2.340(4) . ?
Yb1 O21 2.342(4) . ?
Yb1 O4 2.346(4) . ?
Yb1 O18 2.348(4) . ?
Yb1 O1 2.357(4) . ?
Yb1 Mo4 3.7652(4) . ?
Yb1 Mo3 3.7667(5) . ?
Yb1 Mo7 3.7733(5) . ?
Yb1 Mo8 3.7762(5) . ?
Mo1 O5 1.696(5) . ?
Mo1 O1 1.753(4) . ?
Mo1 O6 1.900(5) . ?
Mo1 O12 1.920(4) . ?
Mo1 O14 2.280(4) . ?
Mo1 O13 2.310(4) . ?
Mo2 O7 1.701(5) . ?
Mo2 O2 1.749(4) . ?
Mo2 O6 1.923(5) . ?
Mo2 O8 1.923(5) . ?
Mo2 O15 2.237(4) . ?
Mo2 O13 2.327(3) . ?
Mo3 O9 1.701(5) . ?
Mo3 O3 1.745(4) . ?
Mo3 O10 1.902(4) . ?
Mo3 O8 1.915(5) . ?
Mo3 O16 2.230(4) . ?
Mo3 O13 2.342(4) . ?
Mo4 O11 1.707(4) . ?
Mo4 O4 1.748(3) . ?
Mo4 O12 1.896(4) . ?
Mo4 O10 1.923(4) . ?
Mo4 O17 2.264(4) . ?
Mo4 O13 2.308(4) . ?
Mo5 N1 1.780(5) . ?
Mo5 O14 1.979(5) . ?
Mo5 O15 1.999(4) . ?
Mo5 O17 2.004(4) . ?
Mo5 O16 2.021(4) . ?
Mo5 O13 2.110(3) . ?
Mo6 O22 1.692(4) . ?
Mo6 O18 1.753(4) . ?
Mo6 O23 1.907(4) . ?
Mo6 O29 1.924(4) . ?
Mo6 O31 2.249(4) . ?
Mo6 O30 2.314(4) . ?
Mo6 Mo7 3.2198(7) . ?
Mo7 O24 1.705(4) . ?
Mo7 O19 1.747(4) . ?
Mo7 O25 1.914(4) . ?
Mo7 O23 1.920(4) . ?
Mo7 O32 2.242(4) . ?
Mo7 O30 2.332(4) . ?
Mo8 O26 1.704(4) . ?
Mo8 O20 1.741(4) . ?
Mo8 O25 1.913(4) . ?
Mo8 O27 1.916(4) . ?
Mo8 O33 2.255(4) . ?
Mo8 O30 2.328(3) . ?
Mo9 O28 1.691(4) . ?
Mo9 O21 1.748(4) . ?
Mo9 O29 1.916(4) . ?
Mo9 O27 1.928(4) . ?
Mo9 O34 2.259(4) . ?
Mo9 O30 2.307(3) . ?
Mo10 N4 1.784(5) . ?
Mo10 O34 1.985(4) . ?
Mo10 O31 2.003(4) . ?
Mo10 O32 2.008(4) . ?
Mo10 O33 2.023(4) . ?
Mo10 O30 2.116(3) . ?
Cl1A C69A 1.740(16) . ?
Cl2A C69A 1.744(18) . ?
Cl3A C69A 1.761(17) . ?
Cl1B C69B 1.712(17) . ?
Cl2B C69B 1.727(17) . ?
Cl3B C69B 1.727(17) . ?
O14 C1 1.407(7) . ?
O15 C2 1.380(8) . ?
O16 C3 1.407(8) . ?
O17 C4 1.426(6) . ?
O31 C5 1.368(9) . ?
O32 C6 1.407(8) . ?
O33 C7 1.428(8) . ?
O34 C8 1.412(9) . ?
O35 N3 1.214(11) . ?
O36 N3 1.206(13) . ?
O37 N6 1.227(13) . ?
O38 N6 1.236(12) . ?
N1 N2 1.245(7) . ?
N2 C9 1.400(9) . ?
N3 C14 1.449(10) . ?
N4 N5 1.247(6) . ?
N5 C15 1.382(9) . ?
N6 C20 1.441(11) . ?
N7 C29 1.507(8) . ?
N7 C21 1.516(7) . ?
N7 C33 1.526(8) . ?
N7 C25 1.536(7) . ?
N8 C45 1.513(10) . ?
N8 C37 1.518(10) . ?
N8 C49 1.519(10) . ?
N8 C41 1.520(11) . ?
N9 C53 1.517(7) . ?
N9 C57 1.517(8) . ?
N9 C61 1.518(7) . ?
N9 C65 1.534(7) . ?
C9 C10 1.375(11) . ?
C9 C11 1.399(9) . ?
C10 C12 1.394(10) . ?
C11 C13 1.385(12) . ?
C12 C14 1.389(11) . ?
C13 C14 1.352(14) . ?
C15 C16 1.400(9) . ?
C15 C17 1.417(10) . ?
C16 C18 1.367(12) . ?
C17 C19 1.400(11) . ?
C18 C20 1.400(13) . ?
C19 C20 1.372(12) . ?
C21 C22 1.520(9) . ?
C22 C23 1.503(9) . ?
C23 C24 1.513(10) . ?
C25 C26 1.522(8) . ?
C26 C27 1.529(9) . ?
C27 C28 1.510(9) . ?
C29 C30 1.513(10) . ?
C30 C31 1.516(9) . ?
C31 C32 1.492(12) . ?
C33 C34 1.510(10) . ?
C34 C35 1.503(11) . ?
C35 C36 1.511(14) . ?
C37 C38 1.494(13) . ?
C38 C39 1.514(13) . ?
C39 C40 1.475(16) . ?
C41 C42 1.486(14) . ?
C42 C43 1.515(14) . ?
C43 C44 1.423(17) . ?
C45 C46 1.495(11) . ?
C46 C47 1.523(12) . ?
C47 C48 1.487(13) . ?
C49 C50 1.546(16) . ?
C50 C51B 1.501(19) . ?
C50 C51A 1.65(3) . ?
C51A C52A 1.49(3) . ?
C51B C52B 1.48(3) . ?
C53 C54 1.524(9) . ?
C54 C55 1.501(9) . ?
C55 C56 1.511(11) . ?
C57 C58 1.521(9) . ?
C58 C59 1.515(9) . ?
C59 C60 1.499(11) . ?
C61 C62 1.520(8) . ?
C62 C63 1.507(8) . ?
C63 C64 1.501(9) . ?
C65 C66 1.508(9) . ?
C66 C67 1.534(9) . ?
C67 C68 1.513(11) . ?

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 Yb1 O19 80.47(14) . . ?
O3 Yb1 O2 72.10(15) . . ?
O19 Yb1 O2 76.68(14) . . ?
O3 Yb1 O20 74.39(13) . . ?
O19 Yb1 O20 73.05(14) . . ?
O2 Yb1 O20 137.76(15) . . ?
O3 Yb1 O21 137.36(14) . . ?
O19 Yb1 O21 112.37(13) . . ?
O2 Yb1 O21 149.00(15) . . ?
O20 Yb1 O21 71.52(13) . . ?
O3 Yb1 O4 72.99(13) . . ?
O19 Yb1 O4 146.26(14) . . ?
O2 Yb1 O4 113.18(13) . . ?
O20 Yb1 O4 79.92(13) . . ?
O21 Yb1 O4 76.49(12) . . ?
O3 Yb1 O18 147.45(14) . . ?
O19 Yb1 O18 72.22(14) . . ?
O2 Yb1 O18 84.44(14) . . ?
O20 Yb1 O18 112.73(13) . . ?
O21 Yb1 O18 71.42(14) . . ?
O4 Yb1 O18 138.59(14) . . ?
O3 Yb1 O1 113.42(13) . . ?
O19 Yb1 O1 138.80(14) . . ?
O2 Yb1 O1 71.97(15) . . ?
O20 Yb1 O1 146.85(13) . . ?
O21 Yb1 O1 84.15(13) . . ?
O4 Yb1 O1 72.58(13) . . ?
O18 Yb1 O1 78.69(13) . . ?
O3 Yb1 Mo4 64.36(9) . . ?
O19 Yb1 Mo4 144.77(10) . . ?
O2 Yb1 Mo4 93.42(9) . . ?
O20 Yb1 Mo4 94.62(9) . . ?
O21 Yb1 Mo4 93.59(9) . . ?
O4 Yb1 Mo4 19.75(9) . . ?
O18 Yb1 Mo4 141.29(10) . . ?
O1 Yb1 Mo4 64.10(9) . . ?
O3 Yb1 Mo3 19.02(9) . . ?
O19 Yb1 Mo3 95.38(10) . . ?
O2 Yb1 Mo3 64.19(10) . . ?
O20 Yb1 Mo3 89.96(9) . . ?
O21 Yb1 Mo3 139.16(9) . . ?
O4 Yb1 Mo3 64.36(9) . . ?
O18 Yb1 Mo3 148.37(10) . . ?
O1 Yb1 Mo3 94.41(9) . . ?
Mo4 Yb1 Mo3 50.839(10) . . ?
O3 Yb1 Mo7 94.35(9) . . ?
O19 Yb1 Mo7 19.12(10) . . ?
O2 Yb1 Mo7 93.40(9) . . ?
O20 Yb1 Mo7 64.25(9) . . ?
O21 Yb1 Mo7 93.26(9) . . ?
O4 Yb1 Mo7 144.11(9) . . ?
O18 Yb1 Mo7 64.20(10) . . ?
O1 Yb1 Mo7 141.42(9) . . ?
Mo4 Yb1 Mo7 154.220(12) . . ?
Mo3 Yb1 Mo7 111.384(12) . . ?
O3 Yb1 Mo8 89.79(10) . . ?
O19 Yb1 Mo8 63.93(10) . . ?
O2 Yb1 Mo8 138.97(10) . . ?
O20 Yb1 Mo8 19.05(9) . . ?
O21 Yb1 Mo8 63.91(9) . . ?
O4 Yb1 Mo8 95.06(9) . . ?
O18 Yb1 Mo8 93.72(9) . . ?
O1 Yb1 Mo8 147.84(10) . . ?
Mo4 Yb1 Mo8 111.823(11) . . ?
Mo3 Yb1 Mo8 107.010(12) . . ?
Mo7 Yb1 Mo8 50.537(10) . . ?
O5 Mo1 O1 106.9(2) . . ?
O5 Mo1 O6 102.8(2) . . ?
O1 Mo1 O6 96.59(18) . . ?
O5 Mo1 O12 101.8(2) . . ?
O1 Mo1 O12 95.91(17) . . ?
O6 Mo1 O12 147.76(18) . . ?
O5 Mo1 O14 91.4(2) . . ?
O1 Mo1 O14 161.73(17) . . ?
O6 Mo1 O14 80.35(17) . . ?
O12 Mo1 O14 78.53(15) . . ?
O5 Mo1 O13 162.55(18) . . ?
O1 Mo1 O13 90.54(15) . . ?
O6 Mo1 O13 75.81(17) . . ?
O12 Mo1 O13 74.47(14) . . ?
O14 Mo1 O13 71.23(14) . . ?
O5 Mo1 Yb1 133.99(16) . . ?
O1 Mo1 Yb1 27.13(13) . . ?
O6 Mo1 Yb1 89.09(13) . . ?
O12 Mo1 Yb1 88.67(11) . . ?
O14 Mo1 Yb1 134.64(11) . . ?
O13 Mo1 Yb1 63.42(8) . . ?
O7 Mo2 O2 106.5(2) . . ?
O7 Mo2 O6 102.4(3) . . ?
O2 Mo2 O6 94.9(2) . . ?
O7 Mo2 O8 102.4(3) . . ?
O2 Mo2 O8 96.03(19) . . ?
O6 Mo2 O8 148.71(17) . . ?
O7 Mo2 O15 93.1(2) . . ?
O2 Mo2 O15 160.42(17) . . ?
O6 Mo2 O15 80.31(19) . . ?
O8 Mo2 O15 79.63(19) . . ?
O7 Mo2 O13 164.21(19) . . ?
O2 Mo2 O13 89.27(15) . . ?
O6 Mo2 O13 74.98(15) . . ?
O8 Mo2 O13 75.94(15) . . ?
O15 Mo2 O13 71.14(14) . . ?
O7 Mo2 Yb1 132.51(17) . . ?
O2 Mo2 Yb1 26.01(13) . . ?
O6 Mo2 Yb1 88.65(13) . . ?
O8 Mo2 Yb1 88.47(12) . . ?
O15 Mo2 Yb1 134.41(11) . . ?
O13 Mo2 Yb1 63.28(8) . . ?
O9 Mo3 O3 106.5(2) . . ?
O9 Mo3 O10 101.3(2) . . ?
O3 Mo3 O10 95.62(17) . . ?
O9 Mo3 O8 103.7(2) . . ?
O3 Mo3 O8 95.10(18) . . ?
O10 Mo3 O8 148.62(18) . . ?
O9 Mo3 O16 92.9(2) . . ?
O3 Mo3 O16 160.65(17) . . ?
O10 Mo3 O16 80.20(16) . . ?
O8 Mo3 O16 79.96(17) . . ?
O9 Mo3 O13 164.29(19) . . ?
O3 Mo3 O13 89.15(16) . . ?
O10 Mo3 O13 75.06(14) . . ?
O8 Mo3 O13 75.70(17) . . ?
O16 Mo3 O13 71.51(14) . . ?
O9 Mo3 Yb1 132.15(17) . . ?
O3 Mo3 Yb1 25.69(13) . . ?
O10 Mo3 Yb1 88.06(11) . . ?
O8 Mo3 Yb1 88.99(13) . . ?
O16 Mo3 Yb1 134.98(11) . . ?
O13 Mo3 Yb1 63.47(8) . . ?
O11 Mo4 O4 106.85(18) . . ?
O11 Mo4 O12 102.72(19) . . ?
O4 Mo4 O12 96.86(17) . . ?
O11 Mo4 O10 101.9(2) . . ?
O4 Mo4 O10 94.79(17) . . ?
O12 Mo4 O10 148.30(17) . . ?
O11 Mo4 O17 90.19(17) . . ?
O4 Mo4 O17 162.81(15) . . ?
O12 Mo4 O17 81.20(15) . . ?
O10 Mo4 O17 79.07(15) . . ?
O11 Mo4 O13 162.51(16) . . ?
O4 Mo4 O13 90.64(15) . . ?
O12 Mo4 O13 74.95(15) . . ?
O10 Mo4 O13 75.54(15) . . ?
O17 Mo4 O13 72.32(13) . . ?
O11 Mo4 Yb1 133.83(14) . . ?
O4 Mo4 Yb1 26.98(12) . . ?
O12 Mo4 Yb1 89.37(11) . . ?
O10 Mo4 Yb1 87.81(11) . . ?
O17 Mo4 Yb1 135.92(10) . . ?
O13 Mo4 Yb1 63.66(8) . . ?
N1 Mo5 O14 102.3(2) . . ?
N1 Mo5 O15 96.9(2) . . ?
O14 Mo5 O15 89.4(2) . . ?
N1 Mo5 O17 100.4(2) . . ?
O14 Mo5 O17 90.74(17) . . ?
O15 Mo5 O17 162.17(15) . . ?
N1 Mo5 O16 95.4(2) . . ?
O14 Mo5 O16 162.21(16) . . ?
O15 Mo5 O16 87.5(2) . . ?
O17 Mo5 O16 86.98(17) . . ?
N1 Mo5 O13 175.3(2) . . ?
O14 Mo5 O13 81.58(15) . . ?
O15 Mo5 O13 80.47(15) . . ?
O17 Mo5 O13 81.92(14) . . ?
O16 Mo5 O13 80.63(15) . . ?
O22 Mo6 O18 107.2(2) . . ?
O22 Mo6 O23 102.2(2) . . ?
O18 Mo6 O23 95.93(18) . . ?
O22 Mo6 O29 101.5(2) . . ?
O18 Mo6 O29 95.46(18) . . ?
O23 Mo6 O29 149.25(17) . . ?
O22 Mo6 O31 91.55(19) . . ?
O18 Mo6 O31 161.22(17) . . ?
O23 Mo6 O31 79.84(17) . . ?
O29 Mo6 O31 80.22(17) . . ?
O22 Mo6 O30 162.57(18) . . ?
O18 Mo6 O30 90.18(15) . . ?
O23 Mo6 O30 76.15(15) . . ?
O29 Mo6 O30 75.35(15) . . ?
O31 Mo6 O30 71.04(13) . . ?
O22 Mo6 Mo7 134.95(19) . . ?
O18 Mo6 Mo7 82.87(14) . . ?
O23 Mo6 Mo7 32.83(12) . . ?
O29 Mo6 Mo7 121.57(12) . . ?
O31 Mo6 Mo7 83.91(11) . . ?
O30 Mo6 Mo7 46.36(9) . . ?
O22 Mo6 Yb1 133.79(16) . . ?
O18 Mo6 Yb1 26.56(13) . . ?
O23 Mo6 Yb1 88.50(13) . . ?
O29 Mo6 Yb1 89.08(11) . . ?
O31 Mo6 Yb1 134.66(11) . . ?
O30 Mo6 Yb1 63.62(8) . . ?
Mo7 Mo6 Yb1 64.644(12) . . ?
O24 Mo7 O19 106.6(2) . . ?
O24 Mo7 O25 103.1(2) . . ?
O19 Mo7 O25 95.66(18) . . ?
O24 Mo7 O23 101.4(2) . . ?
O19 Mo7 O23 94.90(18) . . ?
O25 Mo7 O23 149.21(18) . . ?
O24 Mo7 O32 92.8(2) . . ?
O19 Mo7 O32 160.61(17) . . ?
O25 Mo7 O32 80.16(16) . . ?
O23 Mo7 O32 80.32(17) . . ?
O24 Mo7 O30 163.77(19) . . ?
O19 Mo7 O30 89.61(15) . . ?
O25 Mo7 O30 75.78(15) . . ?
O23 Mo7 O30 75.46(15) . . ?
O32 Mo7 O30 71.01(13) . . ?
O24 Mo7 Mo6 133.85(19) . . ?
O19 Mo7 Mo6 81.94(14) . . ?
O25 Mo7 Mo6 121.49(12) . . ?
O23 Mo7 Mo6 32.58(12) . . ?
O32 Mo7 Mo6 84.18(11) . . ?
O30 Mo7 Mo6 45.89(9) . . ?
O24 Mo7 Yb1 132.50(17) . . ?
O19 Mo7 Yb1 25.91(13) . . ?
O25 Mo7 Yb1 88.47(11) . . ?
O23 Mo7 Yb1 88.55(11) . . ?
O32 Mo7 Yb1 134.70(11) . . ?
O30 Mo7 Yb1 63.70(8) . . ?
Mo6 Mo7 Yb1 64.902(11) . . ?
O26 Mo8 O20 106.5(2) . . ?
O26 Mo8 O25 102.7(2) . . ?
O20 Mo8 O25 96.38(17) . . ?
O26 Mo8 O27 101.8(2) . . ?
O20 Mo8 O27 95.62(17) . . ?
O25 Mo8 O27 148.28(17) . . ?
O26 Mo8 O33 91.37(19) . . ?
O20 Mo8 O33 162.13(16) . . ?
O25 Mo8 O33 79.11(16) . . ?
O27 Mo8 O33 80.51(16) . . ?
O26 Mo8 O30 163.82(17) . . ?
O20 Mo8 O30 89.65(15) . . ?
O25 Mo8 O30 75.90(15) . . ?
O27 Mo8 O30 74.92(14) . . ?
O33 Mo8 O30 72.49(13) . . ?
O26 Mo8 Yb1 132.51(15) . . ?
O20 Mo8 Yb1 26.03(12) . . ?
O25 Mo8 Yb1 88.40(12) . . ?
O27 Mo8 Yb1 89.67(11) . . ?
O33 Mo8 Yb1 136.11(11) . . ?
O30 Mo8 Yb1 63.66(8) . . ?
O28 Mo9 O21 106.73(19) . . ?
O28 Mo9 O29 100.8(2) . . ?
O21 Mo9 O29 95.52(18) . . ?
O28 Mo9 O27 103.6(2) . . ?
O21 Mo9 O27 96.73(17) . . ?
O29 Mo9 O27 148.22(17) . . ?
O28 Mo9 O34 91.90(18) . . ?
O21 Mo9 O34 161.36(16) . . ?
O29 Mo9 O34 80.20(17) . . ?
O27 Mo9 O34 78.86(16) . . ?
O28 Mo9 O30 163.64(17) . . ?
O21 Mo9 O30 89.56(15) . . ?
O29 Mo9 O30 75.66(15) . . ?
O27 Mo9 O30 75.23(15) . . ?
O34 Mo9 O30 71.80(13) . . ?
O28 Mo9 Yb1 132.71(15) . . ?
O21 Mo9 Yb1 25.98(12) . . ?
O29 Mo9 Yb1 89.10(13) . . ?
O27 Mo9 Yb1 89.24(11) . . ?
O34 Mo9 Yb1 135.38(11) . . ?
O30 Mo9 Yb1 63.59(8) . . ?
N4 Mo10 O34 99.2(2) . . ?
N4 Mo10 O31 98.0(2) . . ?
O34 Mo10 O31 89.55(19) . . ?
N4 Mo10 O32 99.1(2) . . ?
O34 Mo10 O32 161.66(16) . . ?
O31 Mo10 O32 86.74(19) . . ?
N4 Mo10 O33 100.0(2) . . ?
O34 Mo10 O33 91.34(18) . . ?
O31 Mo10 O33 161.53(16) . . ?
O32 Mo10 O33 86.63(18) . . ?
N4 Mo10 O30 178.03(19) . . ?
O34 Mo10 O30 81.47(15) . . ?
O31 Mo10 O30 80.10(14) . . ?
O32 Mo10 O30 80.20(15) . . ?
O33 Mo10 O30 81.80(14) . . ?
Mo1 O1 Yb1 133.1(2) . . ?
Mo2 O2 Yb1 134.8(2) . . ?
Mo3 O3 Yb1 135.3(2) . . ?
Mo4 O4 Yb1 133.27(19) . . ?
Mo1 O6 Mo2 114.8(2) . . ?
Mo3 O8 Mo2 114.6(2) . . ?
Mo3 O10 Mo4 115.4(2) . . ?
Mo4 O12 Mo1 115.19(19) . . ?
Mo5 O13 Mo4 100.41(13) . . ?
Mo5 O13 Mo1 100.96(14) . . ?
Mo4 O13 Mo1 88.51(13) . . ?
Mo5 O13 Mo2 100.79(14) . . ?
Mo4 O13 Mo2 158.79(16) . . ?
Mo1 O13 Mo2 88.02(12) . . ?
Mo5 O13 Mo3 100.52(15) . . ?
Mo4 O13 Mo3 88.10(12) . . ?
Mo1 O13 Mo3 158.52(16) . . ?
Mo2 O13 Mo3 87.52(12) . . ?
C1 O14 Mo5 128.5(4) . . ?
C1 O14 Mo1 122.3(4) . . ?
Mo5 O14 Mo1 106.23(17) . . ?
C2 O15 Mo5 129.1(4) . . ?
C2 O15 Mo2 123.3(4) . . ?
Mo5 O15 Mo2 107.59(18) . . ?
C3 O16 Mo5 126.0(5) . . ?
C3 O16 Mo3 120.1(5) . . ?
Mo5 O16 Mo3 107.34(17) . . ?
C4 O17 Mo5 123.7(4) . . ?
C4 O17 Mo4 118.9(3) . . ?
Mo5 O17 Mo4 105.29(15) . . ?
Mo6 O18 Yb1 133.9(2) . . ?
Mo7 O19 Yb1 135.0(2) . . ?
Mo8 O20 Yb1 134.93(19) . . ?
Mo9 O21 Yb1 134.94(19) . . ?
Mo6 O23 Mo7 114.6(2) . . ?
Mo8 O25 Mo7 114.8(2) . . ?
Mo8 O27 Mo9 114.36(19) . . ?
Mo9 O29 Mo6 114.1(2) . . ?
Mo10 O30 Mo9 100.42(14) . . ?
Mo10 O30 Mo6 101.41(13) . . ?
Mo9 O30 Mo6 88.43(12) . . ?
Mo10 O30 Mo8 100.10(14) . . ?
Mo9 O30 Mo8 88.35(12) . . ?
Mo6 O30 Mo8 158.48(16) . . ?
Mo10 O30 Mo7 101.04(13) . . ?
Mo9 O30 Mo7 158.54(16) . . ?
Mo6 O30 Mo7 87.75(12) . . ?
Mo8 O30 Mo7 87.50(12) . . ?
C5 O31 Mo10 126.9(5) . . ?
C5 O31 Mo6 123.4(5) . . ?
Mo10 O31 Mo6 107.43(16) . . ?
C6 O32 Mo10 126.6(5) . . ?
C6 O32 Mo7 122.1(5) . . ?
Mo10 O32 Mo7 107.75(16) . . ?
C7 O33 Mo10 123.0(4) . . ?
C7 O33 Mo8 115.7(4) . . ?
Mo10 O33 Mo8 105.54(16) . . ?
C8 O34 Mo10 127.3(5) . . ?
C8 O34 Mo9 122.3(5) . . ?
Mo10 O34 Mo9 106.31(17) . . ?
N2 N1 Mo5 169.9(6) . . ?
N1 N2 C9 119.6(6) . . ?
O36 N3 O35 122.2(8) . . ?
O36 N3 C14 118.8(8) . . ?
O35 N3 C14 119.0(10) . . ?
N5 N4 Mo10 173.9(5) . . ?
N4 N5 C15 120.5(6) . . ?
O37 N6 O38 123.9(9) . . ?
O37 N6 C20 118.0(9) . . ?
O38 N6 C20 118.1(10) . . ?
C29 N7 C21 111.2(5) . . ?
C29 N7 C33 107.2(5) . . ?
C21 N7 C33 110.5(5) . . ?
C29 N7 C25 110.6(5) . . ?
C21 N7 C25 107.1(4) . . ?
C33 N7 C25 110.4(5) . . ?
C45 N8 C37 110.3(6) . . ?
C45 N8 C49 108.2(6) . . ?
C37 N8 C49 111.7(7) . . ?
C45 N8 C41 112.2(7) . . ?
C37 N8 C41 107.6(6) . . ?
C49 N8 C41 106.8(7) . . ?
C53 N9 C57 108.6(4) . . ?
C53 N9 C61 108.8(4) . . ?
C57 N9 C61 111.6(5) . . ?
C53 N9 C65 111.1(5) . . ?
C57 N9 C65 108.8(4) . . ?
C61 N9 C65 108.0(4) . . ?
C10 C9 C11 121.0(7) . . ?
C10 C9 N2 123.2(5) . . ?
C11 C9 N2 115.7(7) . . ?
C9 C10 C12 119.4(6) . . ?
C13 C11 C9 118.8(9) . . ?
C14 C12 C10 118.6(8) . . ?
C14 C13 C11 119.9(7) . . ?
C13 C14 C12 122.1(7) . . ?
C13 C14 N3 119.0(7) . . ?
C12 C14 N3 118.9(9) . . ?
N5 C15 C16 117.8(6) . . ?
N5 C15 C17 123.9(6) . . ?
C16 C15 C17 118.2(7) . . ?
C18 C16 C15 121.3(8) . . ?
C19 C17 C15 120.3(7) . . ?
C16 C18 C20 119.6(7) . . ?
C20 C19 C17 119.3(8) . . ?
C19 C20 C18 121.1(8) . . ?
C19 C20 N6 119.2(9) . . ?
C18 C20 N6 119.6(8) . . ?
N7 C21 C22 114.6(5) . . ?
C23 C22 C21 112.2(5) . . ?
C22 C23 C24 112.3(6) . . ?
C26 C25 N7 114.0(5) . . ?
C25 C26 C27 110.3(5) . . ?
C28 C27 C26 112.4(6) . . ?
N7 C29 C30 115.3(5) . . ?
C29 C30 C31 110.2(6) . . ?
C32 C31 C30 112.1(7) . . ?
C34 C33 N7 115.9(5) . . ?
C35 C34 C33 111.1(7) . . ?
C34 C35 C36 113.1(9) . . ?
C38 C37 N8 115.8(7) . . ?
C37 C38 C39 111.1(9) . . ?
C40 C39 C38 114.4(10) . . ?
C42 C41 N8 116.8(7) . . ?
C41 C42 C43 110.8(9) . . ?
C44 C43 C42 116.8(11) . . ?
C46 C45 N8 116.1(6) . . ?
C45 C46 C47 112.1(7) . . ?
C48 C47 C46 111.8(7) . . ?
N8 C49 C50 115.9(8) . . ?
C51B C50 C49 118.6(11) . . ?
C49 C50 C51A 99.6(13) . . ?
C52A C51A C50 107(2) . . ?
C52B C51B C50 97.8(16) . . ?
N9 C53 C54 115.7(5) . . ?
C55 C54 C53 111.8(6) . . ?
C54 C55 C56 112.4(7) . . ?
N9 C57 C58 115.7(5) . . ?
C59 C58 C57 110.8(6) . . ?
C60 C59 C58 112.6(7) . . ?
N9 C61 C62 115.4(5) . . ?
C63 C62 C61 110.1(5) . . ?
C64 C63 C62 113.2(6) . . ?
C66 C65 N9 114.5(5) . . ?
C65 C66 C67 111.3(6) . . ?
C68 C67 C66 111.3(7) . . ?
Cl1A C69A Cl2A 106.6(12) . . ?
Cl1A C69A Cl3A 109.8(12) . . ?
Cl2A C69A Cl3A 112.2(13) . . ?
Cl1B C69B Cl3B 121.7(16) . . ?
Cl1B C69B Cl2B 114.7(14) . . ?
Cl3B C69B Cl2B 107.7(13) . . ?

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