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

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

data_exp_8320
_database_code_depnum_ccdc_archive 'CCDC 1057373'
_audit_update_record             
;
2015-04-01 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;
_audit_creation_date             2014-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.26 svn.r2951 for OlexSys, GUI svn.r4855)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H52 Mo12 N12 O38, 4(O)'
_chemical_formula_sum            'C42 H60 Mo12 N12 O42'
_chemical_formula_weight         2556.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N4O4Mo1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   18.9997(3)
_cell_length_b                   14.97489(18)
_cell_length_c                   25.4844(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7250.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8616
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.7430
_cell_measurement_theta_min      3.3300
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95046
_exptl_absorpt_correction_type   multi-scan
_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_crystal_density_diffrn    2.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4944
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23355
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.96
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   43.00   68.65   0.4500   11.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   77.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
  2 omega   45.00   88.20   0.4500   11.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   77.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega   51.00   76.65   0.4500   11.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   77.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   49.15   0.4500   11.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   77.0000   90.0000 107

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00   28.25   0.4500   11.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   77.0000   60.0000 85
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0367647000
_diffrn_orient_matrix_UB_12      0.0017664000
_diffrn_orient_matrix_UB_13      0.0047876000
_diffrn_orient_matrix_UB_21      0.0059956000
_diffrn_orient_matrix_UB_22      0.0096265000
_diffrn_orient_matrix_UB_23      -0.0268815000
_diffrn_orient_matrix_UB_31      -0.0026535000
_diffrn_orient_matrix_UB_32      0.0463212000
_diffrn_orient_matrix_UB_33      0.0054152000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5838
_reflns_number_total             7406
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_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_collection       
;
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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         7406
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0327P)²+36.1011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1056
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20-C19
 1.4 with sigma of 0.02
 N5-C19
 1.4 with sigma of 0.02
 N6-C20
 1.4 with sigma of 0.02
 C21-N6
 1.4 with sigma of 0.02
 C21-N5
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O20) = Uanis(O20A)
4. Others
 Sof(O20A)=1-FVAR(1)
 Sof(O20)=FVAR(1)
 Fixed Sof: O21(0.5) O22(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B)
5.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N6(H6), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mo1 Mo 0.67098(3) -0.01110(4) 0.67342(3) 0.04546(17) Uani 1 d . . . .
Mo2 Mo 0.63645(3) -0.20835(4) 0.62560(3) 0.04682(17) Uani 1 d . . . .
Mo3 Mo 0.50926(3) -0.03524(3) 0.62404(2) 0.03201(14) Uani 1 d . . . .
Mo4 Mo 0.58729(3) 0.12999(3) 0.55864(2) 0.03483(14) Uani 1 d . . . .
Mo5 Mo 0.43132(3) 0.08005(3) 0.50414(2) 0.03007(13) Uani 1 d . . . .
Mo6 Mo 0.51101(3) 0.24112(3) 0.43911(3) 0.04194(16) Uani 1 d . . . .
O1 O 0.7327(3) 0.0683(4) 0.6617(2) 0.0626(15) Uani 1 d . . . .
O2 O 0.6943(3) -0.0574(4) 0.7321(2) 0.0639(15) Uani 1 d . . . .
O3 O 0.6952(2) -0.1030(3) 0.6261(2) 0.0471(12) Uani 1 d . . . .
O4 O 0.6596(3) -0.2560(4) 0.6834(2) 0.0684(16) Uani 1 d . . . .
O5 O 0.6782(3) -0.2688(3) 0.5789(2) 0.0621(15) Uani 1 d . . . .
O6 O 0.5745(2) -0.1319(3) 0.56255(18) 0.0357(10) Uani 1 d . . . .
O7 O 0.5715(2) -0.0919(3) 0.66786(18) 0.0399(11) Uani 1 d . . . .
O8 O 0.6020(2) 0.0429(3) 0.61195(18) 0.0364(10) Uani 1 d . . . .
O9 O 0.4489(2) -0.1200(3) 0.60925(18) 0.0384(10) Uani 1 d . . . .
O10 O 0.4629(2) 0.0354(3) 0.66179(19) 0.0424(11) Uani 1 d . . . .
O11 O 0.5492(3) 0.2115(3) 0.59505(19) 0.0485(12) Uani 1 d . . . .
O12 O 0.6671(3) 0.1721(3) 0.5433(2) 0.0546(13) Uani 1 d . . . .
O13 O 0.5301(2) 0.1510(3) 0.49525(18) 0.0357(10) Uani 1 d . . . .
O14 O 0.5000(2) 0.0250(2) 0.55272(16) 0.0300(9) Uani 1 d . . . .
O15 O 0.3760(2) -0.0112(3) 0.49732(18) 0.0381(10) Uani 1 d . . . .
O16 O 0.3862(3) 0.1492(3) 0.5436(2) 0.0489(13) Uani 1 d . . . .
O17 O 0.5909(3) 0.2873(3) 0.4271(2) 0.0628(15) Uani 1 d . . . .
O18 O 0.4697(3) 0.3144(3) 0.4797(2) 0.0593(15) Uani 1 d . . . .
O19 O 0.4583(3) 0.2612(3) 0.3780(2) 0.0484(12) Uani 1 d . . . .
N1 N 0.6036(3) 0.0781(4) 0.7193(2) 0.0426(14) Uani 1 d . . . .
N2 N 0.5474(3) 0.1955(4) 0.7488(2) 0.0480(15) Uani 1 d . . . .
N3 N 0.6422(3) 0.4783(4) 0.5807(3) 0.0490(15) Uani 1 d . . . .
N4 N 0.6910(4) 0.3881(6) 0.5268(4) 0.089(3) Uani 1 d . . . .
H4 H 0.7012 0.3406 0.5095 0.107 Uiso 1 calc . . R .
N5 N 0.3084(4) 0.3911(8) 0.6104(4) 0.104(3) Uani 1 d . . D .
N6 N 0.2060(9) 0.4212(13) 0.6132(7) 0.193(7) Uani 1 d . . D U
H6 H 0.1612 0.4133 0.6120 0.231 Uiso 1 calc . . R .
C1 C 0.5099(4) 0.3367(5) 0.7045(3) 0.0500(19) Uani 1 d . . . .
C2 C 0.5592(4) 0.4008(5) 0.6872(3) 0.0517(19) Uani 1 d . . . .
C3 C 0.5446(4) 0.4497(4) 0.6421(3) 0.0480(18) Uani 1 d . . . .
C4 C 0.4828(4) 0.4341(4) 0.6137(3) 0.0490(19) Uani 1 d . . . .
C5 C 0.4362(4) 0.3678(4) 0.6301(3) 0.0486(18) Uani 1 d . . . .
C6 C 0.4493(4) 0.3188(4) 0.6759(3) 0.051(2) Uani 1 d . . . .
C7 C 0.5235(5) 0.2879(5) 0.7557(3) 0.069(3) Uani 1 d . . . .
H7A H 0.5589 0.3204 0.7754 0.082 Uiso 1 calc . . R .
H7B H 0.4806 0.2878 0.7763 0.082 Uiso 1 calc . . R .
C8 C 0.6267(5) 0.4160(8) 0.7163(5) 0.100(4) Uani 1 d . . . .
H8A H 0.6229 0.4692 0.7371 0.150 Uiso 1 calc . . GR .
H8B H 0.6645 0.4227 0.6916 0.150 Uiso 1 calc . . GR .
H8C H 0.6361 0.3659 0.7387 0.150 Uiso 1 calc . . GR .
C9 C 0.5966(5) 0.5171(5) 0.6219(3) 0.062(2) Uani 1 d . . . .
H9A H 0.5714 0.5680 0.6076 0.075 Uiso 1 calc . . R .
H9B H 0.6256 0.5381 0.6507 0.075 Uiso 1 calc . . R .
C10 C 0.4659(6) 0.4874(6) 0.5652(4) 0.077(3) Uani 1 d . . . .
H10A H 0.4979 0.5369 0.5625 0.115 Uiso 1 calc . . GR .
H10B H 0.4185 0.5093 0.5674 0.115 Uiso 1 calc . . GR .
H10C H 0.4706 0.4500 0.5348 0.115 Uiso 1 calc . . GR .
C11 C 0.3726(5) 0.3452(7) 0.5963(4) 0.086(3) Uani 1 d . . . .
H11A H 0.3838 0.3592 0.5601 0.103 Uiso 1 calc . . R .
H11B H 0.3643 0.2814 0.5984 0.103 Uiso 1 calc . . R .
C12 C 0.4000(5) 0.2466(6) 0.6931(4) 0.083(3) Uani 1 d . . . .
H12A H 0.4135 0.1912 0.6771 0.124 Uiso 1 calc . . GR .
H12B H 0.3529 0.2616 0.6825 0.124 Uiso 1 calc . . GR .
H12C H 0.4018 0.2408 0.7305 0.124 Uiso 1 calc . . GR .
C13 C 0.5339(5) 0.1276(5) 0.7828(3) 0.064(2) Uani 1 d . . . .
H13 H 0.5065 0.1303 0.8130 0.077 Uiso 1 calc . . R .
C14 C 0.5681(4) 0.0557(5) 0.7640(3) 0.060(2) Uani 1 d . . . .
H14 H 0.5676 -0.0008 0.7792 0.072 Uiso 1 calc . . R .
C15 C 0.5882(4) 0.1632(5) 0.7118(3) 0.0464(17) Uani 1 d . . . .
H15 H 0.6044 0.1964 0.6834 0.056 Uiso 1 calc . . R .
C16 C 0.6919(4) 0.5232(5) 0.5543(3) 0.057(2) Uani 1 d . . . .
H16 H 0.7027 0.5833 0.5588 0.068 Uiso 1 calc . . R .
C17 C 0.7227(4) 0.4694(6) 0.5213(4) 0.062(2) Uani 1 d . . . .
H17 H 0.7593 0.4836 0.4985 0.074 Uiso 1 calc . . R .
C18 C 0.6419(5) 0.3952(6) 0.5632(4) 0.077(3) Uani 1 d . . . .
H18 H 0.6123 0.3497 0.5745 0.092 Uiso 1 calc . . R .
C19 C 0.3010(11) 0.4666(14) 0.6384(8) 0.201(9) Uani 1 d . . D U
H19 H 0.3382 0.4967 0.6543 0.241 Uiso 1 calc . . R .
C20 C 0.2300(11) 0.4950(15) 0.6410(8) 0.199(8) Uani 1 d . . D U
H20 H 0.2078 0.5443 0.6557 0.239 Uiso 1 calc . . R .
C21 C 0.2455(10) 0.3618(14) 0.5882(8) 0.190(8) Uani 1 d . . D U
H21 H 0.2350 0.3167 0.5644 0.229 Uiso 1 calc . . R .
O20A O 0.2693(12) 0.742(2) 0.7480(11) 0.154(6) Uani 0.394(11) d A 2 . .
O21 O 0.2898(10) 0.6983(18) 0.6446(10) 0.199(12) Uani 0.50 d . . . .
O20 O 0.2329(8) 0.6314(12) 0.7318(7) 0.154(6) Uani 0.606(11) d A 1 . .
O22 O 0.2596(9) 0.2392(16) 0.5283(9) 0.172(10) Uani 0.50 d . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.696(5) . ?
Mo1 O2 1.706(5) . ?
Mo1 O3 1.887(5) . ?
Mo1 O7 2.248(4) . ?
Mo1 O8 2.197(4) . ?
Mo1 N1 2.189(6) . ?
Mo2 O3 1.933(5) . ?
Mo2 O4 1.694(5) . ?
Mo2 O5 1.693(5) . ?
Mo2 O6 2.297(4) . ?
Mo2 O7 2.392(4) . ?
Mo2 O19 1.969(5) 5_656 ?
Mo3 O6 2.468(4) . ?
Mo3 O7 1.835(4) . ?
Mo3 O8 2.137(4) . ?
Mo3 O9 1.751(4) . ?
Mo3 O10 1.680(4) . ?
Mo3 O14 2.037(4) . ?
Mo4 O8 1.903(4) . ?
Mo4 O11 1.696(5) . ?
Mo4 O12 1.688(5) . ?
Mo4 O13 1.972(4) . ?
Mo4 O14 2.290(4) . ?
Mo4 O15 2.384(4) 5_656 ?
Mo5 O6 1.872(4) 5_656 ?
Mo5 O13 2.168(4) . ?
Mo5 O14 1.979(4) . ?
Mo5 O14 2.506(4) 5_656 ?
Mo5 O15 1.733(4) . ?
Mo5 O16 1.679(4) . ?
Mo6 O6 2.306(4) 5_656 ?
Mo6 O9 2.321(4) 5_656 ?
Mo6 O13 2.000(4) . ?
Mo6 O17 1.696(5) . ?
Mo6 O18 1.700(5) . ?
Mo6 O19 1.876(5) . ?
O6 Mo5 1.872(4) 5_656 ?
O6 Mo6 2.306(4) 5_656 ?
O9 Mo6 2.321(4) 5_656 ?
O14 Mo5 2.506(4) 5_656 ?
O15 Mo4 2.384(4) 5_656 ?
O19 Mo2 1.969(5) 5_656 ?
N1 C14 1.367(9) . ?
N1 C15 1.320(9) . ?
N2 C7 1.467(9) . ?
N2 C13 1.360(9) . ?
N2 C15 1.315(9) . ?
N3 C9 1.480(9) . ?
N3 C16 1.340(9) . ?
N3 C18 1.322(9) . ?
N4 H4 0.8600 . ?
N4 C17 1.365(11) . ?
N4 C18 1.320(11) . ?
N5 C11 1.445(14) . ?
N5 C19 1.345(15) . ?
N5 C21 1.393(15) . ?
N6 H6 0.8600 . ?
N6 C20 1.389(16) . ?
N6 C21 1.327(15) . ?
C1 C2 1.412(10) . ?
C1 C6 1.388(11) . ?
C1 C7 1.518(11) . ?
C2 C3 1.391(11) . ?
C2 C8 1.499(12) . ?
C3 C4 1.399(11) . ?
C3 C9 1.504(10) . ?
C4 C5 1.395(10) . ?
C4 C10 1.506(11) . ?
C5 C6 1.401(11) . ?
C5 C11 1.522(11) . ?
C6 C12 1.495(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.345(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.302(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.417(16) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O2 105.0(3) . . ?
O1 Mo1 O3 103.3(2) . . ?
O1 Mo1 O7 161.3(2) . . ?
O1 Mo1 O8 91.7(2) . . ?
O1 Mo1 N1 94.0(2) . . ?
O2 Mo1 O3 101.6(2) . . ?
O2 Mo1 O7 93.1(2) . . ?
O2 Mo1 O8 158.3(2) . . ?
O2 Mo1 N1 86.1(2) . . ?
O3 Mo1 O7 76.85(18) . . ?
O3 Mo1 O8 87.60(19) . . ?
O3 Mo1 N1 158.4(2) . . ?
O8 Mo1 O7 69.61(15) . . ?
N1 Mo1 O7 82.58(18) . . ?
N1 Mo1 O8 78.90(19) . . ?
O3 Mo2 O6 83.87(18) . . ?
O3 Mo2 O7 72.54(17) . . ?
O3 Mo2 O19 148.92(18) . 5_656 ?
O4 Mo2 O3 100.9(3) . . ?
O4 Mo2 O6 161.9(2) . . ?
O4 Mo2 O7 92.8(2) . . ?
O4 Mo2 O19 96.2(3) . 5_656 ?
O5 Mo2 O3 99.8(2) . . ?
O5 Mo2 O4 105.3(3) . . ?
O5 Mo2 O6 90.8(2) . . ?
O5 Mo2 O7 161.4(2) . . ?
O5 Mo2 O19 100.5(2) . 5_656 ?
O6 Mo2 O7 71.79(15) . . ?
O19 Mo2 O6 72.51(17) 5_656 . ?
O19 Mo2 O7 80.92(17) 5_656 . ?
O7 Mo3 O6 77.95(17) . . ?
O7 Mo3 O8 79.03(18) . . ?
O7 Mo3 O14 143.49(18) . . ?
O8 Mo3 O6 79.37(15) . . ?
O9 Mo3 O6 76.54(17) . . ?
O9 Mo3 O7 102.6(2) . . ?
O9 Mo3 O8 154.88(19) . . ?
O9 Mo3 O14 94.16(18) . . ?
O10 Mo3 O6 175.48(19) . . ?
O10 Mo3 O7 106.3(2) . . ?
O10 Mo3 O8 99.78(19) . . ?
O10 Mo3 O9 103.7(2) . . ?
O10 Mo3 O14 100.76(19) . . ?
O14 Mo3 O6 74.74(14) . . ?
O14 Mo3 O8 72.53(16) . . ?
O8 Mo4 O13 140.76(17) . . ?
O8 Mo4 O14 71.51(16) . . ?
O8 Mo4 O15 82.71(17) . 5_656 ?
O11 Mo4 O8 99.5(2) . . ?
O11 Mo4 O13 95.6(2) . . ?
O11 Mo4 O14 102.8(2) . . ?
O11 Mo4 O15 171.6(2) . 5_656 ?
O12 Mo4 O8 106.8(2) . . ?
O12 Mo4 O11 104.0(3) . . ?
O12 Mo4 O13 104.2(2) . . ?
O12 Mo4 O14 153.1(2) . . ?
O12 Mo4 O15 82.9(2) . 5_656 ?
O13 Mo4 O14 69.90(15) . . ?
O13 Mo4 O15 77.91(16) . 5_656 ?
O14 Mo4 O15 70.16(14) . 5_656 ?
O6 Mo5 O13 75.72(17) 5_656 . ?
O6 Mo5 O14 141.28(17) 5_656 . ?
O6 Mo5 O14 76.49(15) 5_656 5_656 ?
O13 Mo5 O14 78.27(14) . 5_656 ?
O14 Mo5 O13 72.47(15) . . ?
O14 Mo5 O14 75.93(17) . 5_656 ?
O15 Mo5 O6 101.5(2) . 5_656 ?
O15 Mo5 O13 154.30(18) . . ?
O15 Mo5 O14 76.28(16) . 5_656 ?
O15 Mo5 O14 97.72(18) . . ?
O16 Mo5 O6 104.9(2) . 5_656 ?
O16 Mo5 O13 101.6(2) . . ?
O16 Mo5 O14 102.6(2) . . ?
O16 Mo5 O14 178.5(2) . 5_656 ?
O16 Mo5 O15 103.7(2) . . ?
O6 Mo6 O9 70.56(15) 5_656 5_656 ?
O13 Mo6 O6 70.26(16) . 5_656 ?
O13 Mo6 O9 78.07(16) . 5_656 ?
O17 Mo6 O6 156.4(2) . 5_656 ?
O17 Mo6 O9 85.9(2) . 5_656 ?
O17 Mo6 O13 104.0(2) . . ?
O17 Mo6 O18 105.1(3) . . ?
O17 Mo6 O19 105.2(3) . . ?
O18 Mo6 O6 98.2(2) . 5_656 ?
O18 Mo6 O9 168.2(2) . 5_656 ?
O18 Mo6 O13 94.8(2) . . ?
O18 Mo6 O19 98.9(2) . . ?
O19 Mo6 O6 73.87(18) . 5_656 ?
O19 Mo6 O9 81.90(18) . 5_656 ?
O19 Mo6 O13 143.02(19) . . ?
Mo1 O3 Mo2 117.3(2) . . ?
Mo2 O6 Mo3 96.06(16) . . ?
Mo2 O6 Mo6 91.17(14) . 5_656 ?
Mo5 O6 Mo2 150.7(2) 5_656 . ?
Mo5 O6 Mo3 107.65(17) 5_656 . ?
Mo5 O6 Mo6 103.63(19) 5_656 5_656 ?
Mo6 O6 Mo3 94.21(15) 5_656 . ?
Mo1 O7 Mo2 89.27(15) . . ?
Mo3 O7 Mo1 109.4(2) . . ?
Mo3 O7 Mo2 113.3(2) . . ?
Mo3 O8 Mo1 100.80(17) . . ?
Mo4 O8 Mo1 148.0(2) . . ?
Mo4 O8 Mo3 110.9(2) . . ?
Mo3 O9 Mo6 117.8(2) . 5_656 ?
Mo4 O13 Mo5 108.26(19) . . ?
Mo4 O13 Mo6 142.5(2) . . ?
Mo6 O13 Mo5 104.41(19) . . ?
Mo3 O14 Mo4 100.53(17) . . ?
Mo3 O14 Mo5 101.12(15) . 5_656 ?
Mo4 O14 Mo5 95.27(14) . 5_656 ?
Mo5 O14 Mo3 143.1(2) . . ?
Mo5 O14 Mo4 103.47(16) . . ?
Mo5 O14 Mo5 104.07(17) . 5_656 ?
Mo5 O15 Mo4 118.1(2) . 5_656 ?
Mo6 O19 Mo2 117.5(2) . 5_656 ?
C14 N1 Mo1 125.8(5) . . ?
C15 N1 Mo1 129.8(5) . . ?
C15 N1 C14 104.4(6) . . ?
C13 N2 C7 124.9(7) . . ?
C15 N2 C7 128.0(6) . . ?
C15 N2 C13 107.1(6) . . ?
C16 N3 C9 124.9(6) . . ?
C18 N3 C9 127.3(7) . . ?
C18 N3 C16 107.8(7) . . ?
C17 N4 H4 125.9 . . ?
C18 N4 H4 125.9 . . ?
C18 N4 C17 108.2(8) . . ?
C19 N5 C11 128.3(12) . . ?
C19 N5 C21 113.0(15) . . ?
C21 N5 C11 118.3(14) . . ?
C20 N6 H6 116.8 . . ?
C21 N6 H6 116.8 . . ?
C21 N6 C20 126.4(18) . . ?
C2 C1 C7 118.8(8) . . ?
C6 C1 C2 121.2(7) . . ?
C6 C1 C7 120.0(7) . . ?
C1 C2 C8 121.2(8) . . ?
C3 C2 C1 118.9(7) . . ?
C3 C2 C8 119.9(8) . . ?
C2 C3 C4 120.5(7) . . ?
C2 C3 C9 120.4(7) . . ?
C4 C3 C9 119.1(7) . . ?
C3 C4 C10 121.0(7) . . ?
C5 C4 C3 119.8(7) . . ?
C5 C4 C10 119.3(8) . . ?
C4 C5 C6 120.7(7) . . ?
C4 C5 C11 119.5(8) . . ?
C6 C5 C11 119.8(7) . . ?
C1 C6 C5 118.9(7) . . ?
C1 C6 C12 120.4(8) . . ?
C5 C6 C12 120.7(8) . . ?
N2 C7 C1 113.8(7) . . ?
N2 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
C1 C7 H7A 108.8 . . ?
C1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C3 111.4(6) . . ?
N3 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
C3 C9 H9A 109.4 . . ?
C3 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C5 115.1(9) . . ?
N5 C11 H11A 108.5 . . ?
N5 C11 H11B 108.5 . . ?
C5 C11 H11A 108.5 . . ?
C5 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13 126.8 . . ?
C14 C13 N2 106.3(7) . . ?
C14 C13 H13 126.8 . . ?
N1 C14 H14 125.1 . . ?
C13 C14 N1 109.8(7) . . ?
C13 C14 H14 125.1 . . ?
N1 C15 H15 123.8 . . ?
N2 C15 N1 112.4(7) . . ?
N2 C15 H15 123.8 . . ?
N3 C16 H16 125.3 . . ?
C17 C16 N3 109.3(7) . . ?
C17 C16 H16 125.3 . . ?
N4 C17 H17 126.7 . . ?
C16 C17 N4 106.7(7) . . ?
C16 C17 H17 126.7 . . ?
N3 C18 H18 126.0 . . ?
N4 C18 N3 108.0(8) . . ?
N4 C18 H18 126.0 . . ?
N5 C19 H19 124.0 . . ?
N5 C19 C20 112.1(18) . . ?
C20 C19 H19 124.0 . . ?
N6 C20 C19 92.9(17) . . ?
N6 C20 H20 133.6 . . ?
C19 C20 H20 133.6 . . ?
N5 C21 H21 132.7 . . ?
N6 C21 N5 94.5(15) . . ?
N6 C21 H21 132.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 N1 C14 C13 177.9(6) . . . . ?
Mo1 N1 C15 N2 -177.9(5) . . . . ?
O1 Mo1 O3 Mo2 -179.2(3) . . . . ?
O1 Mo1 O7 Mo2 105.9(7) . . . . ?
O1 Mo1 O7 Mo3 -8.6(8) . . . . ?
O1 Mo1 O8 Mo3 -172.5(2) . . . . ?
O1 Mo1 O8 Mo4 0.8(5) . . . . ?
O1 Mo1 N1 C14 -140.0(6) . . . . ?
O1 Mo1 N1 C15 39.3(7) . . . . ?
O2 Mo1 O3 Mo2 72.1(3) . . . . ?
O2 Mo1 O7 Mo2 -88.0(2) . . . . ?
O2 Mo1 O7 Mo3 157.5(3) . . . . ?
O2 Mo1 O8 Mo3 -31.7(7) . . . . ?
O2 Mo1 O8 Mo4 141.6(6) . . . . ?
O2 Mo1 N1 C14 -35.2(6) . . . . ?
O2 Mo1 N1 C15 144.1(7) . . . . ?
O3 Mo1 O7 Mo2 13.17(17) . . . . ?
O3 Mo1 O7 Mo3 -101.3(2) . . . . ?
O3 Mo1 O8 Mo3 84.3(2) . . . . ?
O3 Mo1 O8 Mo4 -102.5(5) . . . . ?
O3 Mo1 N1 C14 76.7(9) . . . . ?
O3 Mo1 N1 C15 -104.0(8) . . . . ?
O3 Mo2 O6 Mo3 -79.44(17) . . . . ?
O3 Mo2 O6 Mo5 65.0(5) . . . 5_656 ?
O3 Mo2 O6 Mo6 -173.80(18) . . . 5_656 ?
O3 Mo2 O7 Mo1 -13.12(18) . . . . ?
O3 Mo2 O7 Mo3 97.7(3) . . . . ?
O4 Mo2 O3 Mo1 -71.8(3) . . . . ?
O4 Mo2 O6 Mo3 26.9(8) . . . . ?
O4 Mo2 O6 Mo5 171.4(7) . . . 5_656 ?
O4 Mo2 O6 Mo6 -67.4(8) . . . 5_656 ?
O4 Mo2 O7 Mo1 87.4(2) . . . . ?
O4 Mo2 O7 Mo3 -161.8(3) . . . . ?
O5 Mo2 O3 Mo1 -179.7(3) . . . . ?
O5 Mo2 O6 Mo3 -179.2(2) . . . . ?
O5 Mo2 O6 Mo5 -34.8(5) . . . 5_656 ?
O5 Mo2 O6 Mo6 86.5(2) . . . 5_656 ?
O5 Mo2 O7 Mo1 -81.0(7) . . . . ?
O5 Mo2 O7 Mo3 29.9(8) . . . . ?
O6 Mo2 O3 Mo1 90.5(3) . . . . ?
O6 Mo2 O7 Mo1 -102.30(16) . . . . ?
O6 Mo2 O7 Mo3 8.52(19) . . . . ?
O6 Mo3 O7 Mo1 90.1(2) . . . . ?
O6 Mo3 O7 Mo2 -7.70(17) . . . . ?
O6 Mo3 O8 Mo1 -88.29(17) . . . . ?
O6 Mo3 O8 Mo4 95.5(2) . . . . ?
O6 Mo3 O9 Mo6 8.1(2) . . . 5_656 ?
O6 Mo3 O14 Mo4 -97.79(16) . . . . ?
O6 Mo3 O14 Mo5 -0.22(13) . . . 5_656 ?
O6 Mo3 O14 Mo5 132.2(4) . . . . ?
O6 Mo5 O13 Mo4 -178.1(2) 5_656 . . . ?
O6 Mo5 O13 Mo6 20.54(18) 5_656 . . . ?
O6 Mo5 O14 Mo3 -177.5(3) 5_656 . . . ?
O6 Mo5 O14 Mo4 53.3(3) 5_656 . . . ?
O6 Mo5 O14 Mo5 -45.8(3) 5_656 . . 5_656 ?
O6 Mo5 O15 Mo4 69.0(2) 5_656 . . 5_656 ?
O6 Mo6 O13 Mo4 -167.1(4) 5_656 . . . ?
O6 Mo6 O13 Mo5 -17.05(15) 5_656 . . . ?
O6 Mo6 O19 Mo2 19.7(2) 5_656 . . 5_656 ?
O7 Mo1 O3 Mo2 -18.5(2) . . . . ?
O7 Mo1 O8 Mo3 7.40(16) . . . . ?
O7 Mo1 O8 Mo4 -179.3(5) . . . . ?
O7 Mo1 N1 C14 58.5(6) . . . . ?
O7 Mo1 N1 C15 -122.2(6) . . . . ?
O7 Mo2 O3 Mo1 17.7(2) . . . . ?
O7 Mo2 O6 Mo3 -5.84(13) . . . . ?
O7 Mo2 O6 Mo5 138.6(5) . . . 5_656 ?
O7 Mo2 O6 Mo6 -100.20(16) . . . 5_656 ?
O7 Mo3 O6 Mo2 7.40(17) . . . . ?
O7 Mo3 O6 Mo5 -155.2(2) . . . 5_656 ?
O7 Mo3 O6 Mo6 99.03(18) . . . 5_656 ?
O7 Mo3 O8 Mo1 -8.66(19) . . . . ?
O7 Mo3 O8 Mo4 175.1(2) . . . . ?
O7 Mo3 O9 Mo6 -66.0(3) . . . 5_656 ?
O7 Mo3 O14 Mo4 -54.9(3) . . . . ?
O7 Mo3 O14 Mo5 175.1(3) . . . . ?
O7 Mo3 O14 Mo5 42.7(3) . . . 5_656 ?
O8 Mo1 O3 Mo2 -88.1(3) . . . . ?
O8 Mo1 O7 Mo2 105.52(17) . . . . ?
O8 Mo1 O7 Mo3 -8.98(19) . . . . ?
O8 Mo1 N1 C14 129.1(6) . . . . ?
O8 Mo1 N1 C15 -51.6(6) . . . . ?
O8 Mo3 O6 Mo2 88.32(17) . . . . ?
O8 Mo3 O6 Mo5 -74.3(2) . . . 5_656 ?
O8 Mo3 O6 Mo6 179.95(18) . . . 5_656 ?
O8 Mo3 O7 Mo1 8.82(19) . . . . ?
O8 Mo3 O7 Mo2 -89.0(2) . . . . ?
O8 Mo3 O9 Mo6 25.0(6) . . . 5_656 ?
O8 Mo3 O14 Mo4 -14.37(15) . . . . ?
O8 Mo3 O14 Mo5 -144.4(4) . . . . ?
O8 Mo3 O14 Mo5 83.20(16) . . . 5_656 ?
O8 Mo4 O13 Mo5 28.8(4) . . . . ?
O8 Mo4 O13 Mo6 178.2(3) . . . . ?
O8 Mo4 O14 Mo3 16.27(17) . . . . ?
O8 Mo4 O14 Mo5 168.1(2) . . . . ?
O8 Mo4 O14 Mo5 -86.09(17) . . . 5_656 ?
O9 Mo3 O6 Mo2 -98.87(19) . . . . ?
O9 Mo3 O6 Mo5 98.5(2) . . . 5_656 ?
O9 Mo3 O6 Mo6 -7.24(17) . . . 5_656 ?
O9 Mo3 O7 Mo1 163.2(2) . . . . ?
O9 Mo3 O7 Mo2 65.4(2) . . . . ?
O9 Mo3 O8 Mo1 -105.0(4) . . . . ?
O9 Mo3 O8 Mo4 78.8(5) . . . . ?
O9 Mo3 O14 Mo4 -172.62(18) . . . . ?
O9 Mo3 O14 Mo5 57.4(4) . . . . ?
O9 Mo3 O14 Mo5 -75.04(18) . . . 5_656 ?
O9 Mo6 O13 Mo4 119.5(4) 5_656 . . . ?
O9 Mo6 O13 Mo5 -90.46(18) 5_656 . . . ?
O9 Mo6 O19 Mo2 91.7(2) 5_656 . . 5_656 ?
O10 Mo3 O6 Mo2 168(2) . . . . ?
O10 Mo3 O6 Mo5 5(2) . . . 5_656 ?
O10 Mo3 O6 Mo6 -100(2) . . . 5_656 ?
O10 Mo3 O7 Mo1 -88.3(2) . . . . ?
O10 Mo3 O7 Mo2 173.9(2) . . . . ?
O10 Mo3 O8 Mo1 96.2(2) . . . . ?
O10 Mo3 O8 Mo4 -80.0(3) . . . . ?
O10 Mo3 O9 Mo6 -176.5(2) . . . 5_656 ?
O10 Mo3 O14 Mo4 82.6(2) . . . . ?
O10 Mo3 O14 Mo5 -47.4(4) . . . . ?
O10 Mo3 O14 Mo5 -179.82(18) . . . 5_656 ?
O11 Mo4 O8 Mo1 -88.9(5) . . . . ?
O11 Mo4 O8 Mo3 84.1(3) . . . . ?
O11 Mo4 O13 Mo5 -83.7(2) . . . . ?
O11 Mo4 O13 Mo6 65.7(4) . . . . ?
O11 Mo4 O14 Mo3 -79.6(2) . . . . ?
O11 Mo4 O14 Mo5 178.02(19) . . . 5_656 ?
O11 Mo4 O14 Mo5 72.2(2) . . . . ?
O12 Mo4 O8 Mo1 19.0(5) . . . . ?
O12 Mo4 O8 Mo3 -168.1(2) . . . . ?
O12 Mo4 O13 Mo5 170.4(2) . . . . ?
O12 Mo4 O13 Mo6 -40.3(4) . . . . ?
O12 Mo4 O14 Mo3 107.2(5) . . . . ?
O12 Mo4 O14 Mo5 -101.0(5) . . . . ?
O12 Mo4 O14 Mo5 4.8(5) . . . 5_656 ?
O13 Mo4 O8 Mo1 159.9(3) . . . . ?
O13 Mo4 O8 Mo3 -27.2(4) . . . . ?
O13 Mo4 O14 Mo3 -171.0(2) . . . . ?
O13 Mo4 O14 Mo5 86.64(17) . . . 5_656 ?
O13 Mo4 O14 Mo5 -19.21(17) . . . . ?
O13 Mo5 O14 Mo3 146.4(4) . . . . ?
O13 Mo5 O14 Mo4 17.14(15) . . . . ?
O13 Mo5 O14 Mo5 -81.91(16) . . . 5_656 ?
O13 Mo5 O15 Mo4 -12.0(6) . . . 5_656 ?
O13 Mo6 O19 Mo2 34.1(5) . . . 5_656 ?
O14 Mo3 O6 Mo2 162.93(18) . . . . ?
O14 Mo3 O6 Mo5 0.30(17) . . . 5_656 ?
O14 Mo3 O6 Mo6 -105.44(17) . . . 5_656 ?
O14 Mo3 O7 Mo1 47.9(4) . . . . ?
O14 Mo3 O7 Mo2 -49.9(4) . . . . ?
O14 Mo3 O8 Mo1 -165.5(2) . . . . ?
O14 Mo3 O8 Mo4 18.32(19) . . . . ?
O14 Mo3 O9 Mo6 81.3(2) . . . 5_656 ?
O14 Mo4 O8 Mo1 170.7(5) . . . . ?
O14 Mo4 O8 Mo3 -16.33(17) . . . . ?
O14 Mo4 O13 Mo5 17.91(15) . . . . ?
O14 Mo4 O13 Mo6 167.3(4) . . . . ?
O14 Mo5 O13 Mo4 -99.29(19) 5_656 . . . ?
O14 Mo5 O13 Mo4 -20.52(18) . . . . ?
O14 Mo5 O13 Mo6 99.40(19) 5_656 . . . ?
O14 Mo5 O13 Mo6 178.2(2) . . . . ?
O14 Mo5 O14 Mo3 -131.7(4) 5_656 . . . ?
O14 Mo5 O14 Mo4 99.06(19) 5_656 . . . ?
O14 Mo5 O14 Mo5 0.0 5_656 . . 5_656 ?
O14 Mo5 O15 Mo4 -3.86(19) 5_656 . . 5_656 ?
O14 Mo5 O15 Mo4 -77.3(2) . . . 5_656 ?
O15 Mo4 O8 Mo1 99.3(4) 5_656 . . . ?
O15 Mo4 O8 Mo3 -87.8(2) 5_656 . . . ?
O15 Mo4 O13 Mo5 90.98(18) 5_656 . . . ?
O15 Mo4 O13 Mo6 -119.7(4) 5_656 . . . ?
O15 Mo4 O14 Mo3 105.04(18) 5_656 . . . ?
O15 Mo4 O14 Mo5 -103.2(2) 5_656 . . . ?
O15 Mo4 O14 Mo5 2.68(13) 5_656 . . 5_656 ?
O15 Mo5 O13 Mo4 -91.2(5) . . . . ?
O15 Mo5 O13 Mo6 107.5(4) . . . . ?
O15 Mo5 O14 Mo3 -58.0(4) . . . . ?
O15 Mo5 O14 Mo4 172.75(18) . . . . ?
O15 Mo5 O14 Mo5 73.69(19) . . . 5_656 ?
O16 Mo5 O13 Mo4 79.2(2) . . . . ?
O16 Mo5 O13 Mo6 -82.1(2) . . . . ?
O16 Mo5 O14 Mo3 48.0(4) . . . . ?
O16 Mo5 O14 Mo4 -81.2(2) . . . . ?
O16 Mo5 O14 Mo5 179.70(19) . . . 5_656 ?
O16 Mo5 O15 Mo4 177.7(2) . . . 5_656 ?
O17 Mo6 O13 Mo4 36.9(4) . . . . ?
O17 Mo6 O13 Mo5 -173.1(2) . . . . ?
O17 Mo6 O19 Mo2 175.2(3) . . . 5_656 ?
O18 Mo6 O13 Mo4 -70.0(4) . . . . ?
O18 Mo6 O13 Mo5 80.0(2) . . . . ?
O18 Mo6 O19 Mo2 -76.4(3) . . . 5_656 ?
O19 Mo2 O3 Mo1 50.3(5) 5_656 . . . ?
O19 Mo2 O6 Mo3 80.11(18) 5_656 . . . ?
O19 Mo2 O6 Mo5 -135.5(5) 5_656 . . 5_656 ?
O19 Mo2 O6 Mo6 -14.25(17) 5_656 . . 5_656 ?
O19 Mo2 O7 Mo1 -176.76(19) 5_656 . . . ?
O19 Mo2 O7 Mo3 -65.9(2) 5_656 . . . ?
O19 Mo6 O13 Mo4 178.2(3) . . . . ?
O19 Mo6 O13 Mo5 -31.8(4) . . . . ?
N1 Mo1 O3 Mo2 -37.0(7) . . . . ?
N1 Mo1 O7 Mo2 -173.62(19) . . . . ?
N1 Mo1 O7 Mo3 71.9(2) . . . . ?
N1 Mo1 O8 Mo3 -78.7(2) . . . . ?
N1 Mo1 O8 Mo4 94.5(5) . . . . ?
N2 C13 C14 N1 1.0(11) . . . . ?
N3 C16 C17 N4 0.6(11) . . . . ?
N5 C19 C20 N6 3(2) . . . . ?
C1 C2 C3 C4 -1.3(11) . . . . ?
C1 C2 C3 C9 -178.6(7) . . . . ?
C2 C1 C6 C5 -2.2(10) . . . . ?
C2 C1 C6 C12 176.2(7) . . . . ?
C2 C1 C7 N2 -104.9(9) . . . . ?
C2 C3 C4 C5 -1.5(11) . . . . ?
C2 C3 C4 C10 179.2(7) . . . . ?
C2 C3 C9 N3 95.6(9) . . . . ?
C3 C4 C5 C6 2.5(10) . . . . ?
C3 C4 C5 C11 -174.2(7) . . . . ?
C4 C3 C9 N3 -81.7(9) . . . . ?
C4 C5 C6 C1 -0.7(10) . . . . ?
C4 C5 C6 C12 -179.1(7) . . . . ?
C4 C5 C11 N5 -94.5(11) . . . . ?
C6 C1 C2 C3 3.2(11) . . . . ?
C6 C1 C2 C8 -176.1(8) . . . . ?
C6 C1 C7 N2 76.1(10) . . . . ?
C6 C5 C11 N5 88.7(11) . . . . ?
C7 N2 C13 C14 -176.5(8) . . . . ?
C7 N2 C15 N1 175.4(8) . . . . ?
C7 C1 C2 C3 -175.9(7) . . . . ?
C7 C1 C2 C8 4.8(11) . . . . ?
C7 C1 C6 C5 176.9(6) . . . . ?
C7 C1 C6 C12 -4.8(10) . . . . ?
C8 C2 C3 C4 178.0(8) . . . . ?
C8 C2 C3 C9 0.7(12) . . . . ?
C9 N3 C16 C17 179.4(8) . . . . ?
C9 N3 C18 N4 -179.6(8) . . . . ?
C9 C3 C4 C5 175.9(6) . . . . ?
C9 C3 C4 C10 -3.4(11) . . . . ?
C10 C4 C5 C6 -178.2(7) . . . . ?
C10 C4 C5 C11 5.1(11) . . . . ?
C11 N5 C19 C20 175.7(15) . . . . ?
C11 N5 C21 N6 178.9(12) . . . . ?
C11 C5 C6 C1 176.1(7) . . . . ?
C11 C5 C6 C12 -2.3(11) . . . . ?
C13 N2 C7 C1 -149.1(8) . . . . ?
C13 N2 C15 N1 -0.9(9) . . . . ?
C14 N1 C15 N2 1.5(9) . . . . ?
C15 N1 C14 C13 -1.5(9) . . . . ?
C15 N2 C7 C1 35.3(13) . . . . ?
C15 N2 C13 C14 -0.1(10) . . . . ?
C16 N3 C9 C3 177.7(8) . . . . ?
C16 N3 C18 N4 0.6(11) . . . . ?
C17 N4 C18 N3 -0.2(12) . . . . ?
C18 N3 C9 C3 -2.0(13) . . . . ?
C18 N3 C16 C17 -0.8(11) . . . . ?
C18 N4 C17 C16 -0.3(12) . . . . ?
C19 N5 C11 C5 20(2) . . . . ?
C19 N5 C21 N6 -8(2) . . . . ?
C20 N6 C21 N5 12(3) . . . . ?
C21 N5 C11 C5 -167.9(12) . . . . ?
C21 N5 C19 C20 3(3) . . . . ?
C21 N6 C20 C19 -10(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_nyy14031002_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1057374'
_audit_update_record             
;
2015-04-01 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;
_audit_creation_date             2014-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.12 svn.r2899 for OlexSys, GUI svn.r4796)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H24 Mo2 N6 O7 Zn'
_chemical_formula_sum            'C21 H24 Mo2 N6 O7 Zn'
_chemical_formula_weight         729.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N4Mo7O8Zn1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.6380(8)
_cell_length_b                   11.4494(12)
_cell_length_c                   11.5486(13)
_cell_angle_alpha                65.029(11)
_cell_angle_beta                 79.634(8)
_cell_angle_gamma                70.313(8)
_cell_volume                     1199.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3713
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.7730
_cell_measurement_theta_min      3.4260
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92972
_exptl_absorpt_correction_type   multi-scan
_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_crystal_density_diffrn    2.021
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8404
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.29
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0009305000
_diffrn_orient_matrix_UB_12      -0.0178583000
_diffrn_orient_matrix_UB_13      0.0668400000
_diffrn_orient_matrix_UB_21      -0.0707938000
_diffrn_orient_matrix_UB_22      0.0179028000
_diffrn_orient_matrix_UB_23      0.0026677000
_diffrn_orient_matrix_UB_31      0.0034637000
_diffrn_orient_matrix_UB_32      -0.0668436000
_diffrn_orient_matrix_UB_33      0.0111614000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5068 6748 3984
2 0.4932 6747 3984

_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6954
_reflns_number_total             8404
_reflns_threshold_expression     >2sigma(I)
_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_collection       
;
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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.637
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         8404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1691P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2207
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Mo1 Mo 0.39861(5) 1.48802(5) 0.41270(5) 0.01455(18) Uani 1 d . . .
Mo2 Mo 0.55952(5) 1.18530(5) 0.60730(5) 0.01520(18) Uani 1 d . . .
Zn1 Zn 0.42378(6) 1.14436(7) 0.40530(6) 0.0163(2) Uani 1 d . . .
O1 O 0.4581(5) 0.9424(4) 0.4409(4) 0.0218(10) Uani 1 d . . .
O2 O 0.4511(4) 1.2998(4) 0.4424(4) 0.0203(9) Uani 1 d . . .
O3 O 0.3360(4) 1.5683(4) 0.2625(4) 0.0238(10) Uani 1 d . . .
O4 O 0.4606(4) 1.6207(4) 0.4313(4) 0.0145(8) Uani 1 d . . .
O5 O 0.2577(5) 1.4944(5) 0.5098(4) 0.0263(10) Uani 1 d . . .
O6 O 0.4735(6) 1.1530(5) 0.7520(5) 0.0334(12) Uani 1 d . . .
O7 O 0.7256(5) 1.1279(5) 0.6348(5) 0.0356(12) Uani 1 d . . .
N1 N 0.6314(6) 1.1694(5) 0.0634(5) 0.0247(12) Uani 1 d . . .
N2 N 0.4979(5) 1.1942(5) 0.2249(5) 0.0218(12) Uani 1 d . . .
N3 N 0.7746(6) 0.5299(6) 0.1552(6) 0.0318(14) Uani 1 d . . .
N4 N 0.6144(5) 0.4656(5) 0.2892(5) 0.0223(11) Uani 1 d . . .
N5 N 0.9561(5) 0.7847(5) 0.4367(5) 0.0232(12) Uani 1 d . . .
N6 N 0.7740(5) 0.8116(5) 0.5596(5) 0.0240(12) Uani 1 d . . .
C1 C 0.8083(7) 0.9633(7) 0.0593(6) 0.0274(15) Uani 1 d . . .
C2 C 0.7861(6) 0.8605(6) 0.0357(6) 0.0238(14) Uani 1 d . . .
C3 C 0.8629(6) 0.7270(7) 0.0991(6) 0.0258(14) Uani 1 d . . .
C4 C 0.9497(6) 0.6918(7) 0.1935(7) 0.0262(14) Uani 1 d . . .
C5 C 0.9657(6) 0.7929(7) 0.2209(6) 0.0233(14) Uani 1 d . . .
C6 C 0.8998(6) 0.9282(7) 0.1503(6) 0.0238(14) Uani 1 d . . .
C7 C 0.7354(7) 1.1084(7) -0.0134(6) 0.0329(17) Uani 1 d . . .
H7A H 0.7996 1.1595 -0.0471 0.040 Uiso 1 calc . . R
H7B H 0.6947 1.1150 -0.0855 0.040 Uiso 1 calc . . R
C8 C 0.6814(8) 0.8910(8) -0.0528(7) 0.0406(19) Uani 1 d . . .
H8A H 0.6139 0.9735 -0.0580 0.061 Uiso 1 calc . . GR
H8B H 0.6414 0.8189 -0.0206 0.061 Uiso 1 calc . . GR
H8C H 0.7218 0.9002 -0.1363 0.061 Uiso 1 calc . . GR
C9 C 0.8533(8) 0.6169(8) 0.0638(7) 0.0350(17) Uani 1 d . . .
H9A H 0.8141 0.6586 -0.0191 0.042 Uiso 1 calc . . R
H9B H 0.9430 0.5607 0.0552 0.042 Uiso 1 calc . . R
C10 C 1.0211(8) 0.5438(8) 0.2692(8) 0.046(2) Uani 1 d . . .
H10A H 0.9715 0.5109 0.3481 0.068 Uiso 1 calc . . GR
H10B H 1.1092 0.5353 0.2872 0.068 Uiso 1 calc . . GR
H10C H 1.0275 0.4921 0.2200 0.068 Uiso 1 calc . . GR
C11 C 1.0471(7) 0.7598(8) 0.3310(7) 0.0336(17) Uani 1 d . . .
H11A H 1.1006 0.6660 0.3602 0.040 Uiso 1 calc . . R
H11B H 1.1069 0.8153 0.3033 0.040 Uiso 1 calc . . R
C12 C 0.9236(9) 1.0402(8) 0.1761(8) 0.044(2) Uani 1 d . . .
H12A H 0.9225 1.1166 0.0970 0.066 Uiso 1 calc . . GR
H12B H 1.0088 1.0076 0.2132 0.066 Uiso 1 calc . . GR
H12C H 0.8544 1.0662 0.2339 0.066 Uiso 1 calc . . GR
C13 C 0.5593(8) 1.3033(7) 0.0240(6) 0.0299(16) Uani 1 d . . .
H13 H 0.5654 1.3709 -0.0559 0.036 Uiso 1 calc . . R
C14 C 0.4786(8) 1.3169(6) 0.1236(7) 0.0319(17) Uani 1 d . . .
H14 H 0.4184 1.3974 0.1243 0.038 Uiso 1 calc . . R
C15 C 0.5909(7) 1.1086(7) 0.1833(6) 0.0242(14) Uani 1 d . . .
H15 H 0.6239 1.0170 0.2320 0.029 Uiso 1 calc . . R
C16 C 0.8011(8) 0.3942(8) 0.1858(8) 0.044(2) Uani 1 d . . .
H16 H 0.8740 0.3391 0.1570 0.053 Uiso 1 calc . . R
C17 C 0.6995(8) 0.3576(8) 0.2662(8) 0.0401(19) Uani 1 d . . .
H17 H 0.6892 0.2717 0.3007 0.048 Uiso 1 calc . . R
C18 C 0.6628(7) 0.5678(6) 0.2208(6) 0.0266(15) Uani 1 d . . .
H18 H 0.6242 0.6546 0.2185 0.032 Uiso 1 calc . . R
C19 C 0.9794(7) 0.8336(7) 0.5169(7) 0.0363(18) Uani 1 d . . .
H19 H 1.0576 0.8513 0.5198 0.044 Uiso 1 calc . . R
C20 C 0.8677(7) 0.8513(8) 0.5911(7) 0.0364(18) Uani 1 d . . .
H20 H 0.8554 0.8852 0.6541 0.044 Uiso 1 calc . . R
C21 C 0.8329(7) 0.7714(7) 0.4651(7) 0.0274(15) Uani 1 d . . .
H21 H 0.7935 0.7386 0.4244 0.033 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 1.926(4) . ?
Mo1 O3 1.719(4) . ?
Mo1 O4 2.205(4) 2_686 ?
Mo1 O4 1.947(4) . ?
Mo1 O5 1.703(5) . ?
Mo1 N4 2.471(5) 1_565 ?
Mo2 O1 1.841(4) 2_676 ?
Mo2 O2 2.083(4) . ?
Mo2 O4 2.014(4) 2_686 ?
Mo2 O6 1.709(5) . ?
Mo2 O7 1.702(5) . ?
Zn1 Zn1 3.1467(14) 2_676 ?
Zn1 O1 2.048(5) 2_676 ?
Zn1 O1 2.082(4) . ?
Zn1 O2 2.115(4) . ?
Zn1 N2 1.999(5) . ?
Zn1 N6 1.999(5) 2_676 ?
O1 Mo2 1.842(4) 2_676 ?
O1 Zn1 2.048(4) 2_676 ?
O4 Mo1 2.205(4) 2_686 ?
O4 Mo2 2.014(4) 2_686 ?
N1 C7 1.465(8) . ?
N1 C13 1.374(8) . ?
N1 C15 1.328(8) . ?
N2 C14 1.374(8) . ?
N2 C15 1.320(8) . ?
N3 C9 1.471(9) . ?
N3 C16 1.377(9) . ?
N3 C18 1.335(8) . ?
N4 Mo1 2.471(5) 1_545 ?
N4 C17 1.362(8) . ?
N4 C18 1.317(8) . ?
N5 C11 1.480(8) . ?
N5 C19 1.359(8) . ?
N5 C21 1.336(8) . ?
N6 Zn1 1.999(5) 2_676 ?
N6 C20 1.382(9) . ?
N6 C21 1.335(8) . ?
C1 C2 1.412(9) . ?
C1 C6 1.400(10) . ?
C1 C7 1.502(9) . ?
C2 C3 1.403(9) . ?
C2 C8 1.501(10) . ?
C3 C4 1.395(10) . ?
C3 C9 1.517(10) . ?
C4 C5 1.389(9) . ?
C4 C10 1.528(10) . ?
C5 C6 1.402(9) . ?
C5 C11 1.509(9) . ?
C6 C12 1.538(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.339(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.350(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.344(10) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?

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
O2 Mo1 O4 72.60(17) . 2_686 ?
O2 Mo1 O4 141.6(2) . . ?
O2 Mo1 N4 79.22(18) . 1_565 ?
O3 Mo1 O2 103.9(2) . . ?
O3 Mo1 O4 161.64(19) . 2_686 ?
O3 Mo1 O4 104.04(19) . . ?
O3 Mo1 N4 82.3(2) . 1_565 ?
O4 Mo1 O4 72.54(17) . 2_686 ?
O4 Mo1 N4 78.98(18) . 1_565 ?
O4 Mo1 N4 79.31(17) 2_686 1_565 ?
O5 Mo1 O2 98.7(2) . . ?
O5 Mo1 O3 102.8(2) . . ?
O5 Mo1 O4 100.2(2) . . ?
O5 Mo1 O4 95.60(19) . 2_686 ?
O5 Mo1 N4 174.9(2) . 1_565 ?
O1 Mo2 O2 76.54(18) 2_676 . ?
O1 Mo2 O4 149.8(2) 2_676 2_686 ?
O4 Mo2 O2 73.63(17) 2_686 . ?
O6 Mo2 O1 102.0(2) . 2_676 ?
O6 Mo2 O2 118.2(2) . . ?
O6 Mo2 O4 96.4(2) . 2_686 ?
O7 Mo2 O1 101.1(2) . 2_676 ?
O7 Mo2 O2 133.4(2) . . ?
O7 Mo2 O4 95.7(2) . 2_686 ?
O7 Mo2 O6 107.9(3) . . ?
O1 Zn1 Zn1 40.76(12) 2_676 2_676 ?
O1 Zn1 Zn1 39.96(12) . 2_676 ?
O1 Zn1 O1 80.72(18) 2_676 . ?
O1 Zn1 O2 71.69(17) 2_676 . ?
O1 Zn1 O2 152.38(19) . . ?
O2 Zn1 Zn1 112.44(12) . 2_676 ?
N2 Zn1 Zn1 114.36(16) . 2_676 ?
N2 Zn1 O1 95.2(2) . . ?
N2 Zn1 O1 122.8(2) . 2_676 ?
N2 Zn1 O2 98.57(19) . . ?
N6 Zn1 Zn1 112.27(16) 2_676 2_676 ?
N6 Zn1 O1 96.9(2) 2_676 . ?
N6 Zn1 O1 117.4(2) 2_676 2_676 ?
N6 Zn1 O2 96.8(2) 2_676 . ?
N6 Zn1 N2 119.8(2) 2_676 . ?
Mo2 O1 Zn1 149.1(2) 2_676 . ?
Mo2 O1 Zn1 111.4(2) 2_676 2_676 ?
Zn1 O1 Zn1 99.28(18) 2_676 . ?
Mo1 O2 Mo2 110.1(2) . . ?
Mo1 O2 Zn1 148.5(2) . . ?
Mo2 O2 Zn1 99.99(17) . . ?
Mo1 O4 Mo1 107.46(17) . 2_686 ?
Mo1 O4 Mo2 149.4(2) . 2_686 ?
Mo2 O4 Mo1 102.27(17) 2_686 2_686 ?
C13 N1 C7 125.6(5) . . ?
C15 N1 C7 127.3(6) . . ?
C15 N1 C13 107.1(6) . . ?
C14 N2 Zn1 131.0(4) . . ?
C15 N2 Zn1 123.5(4) . . ?
C15 N2 C14 105.2(5) . . ?
C16 N3 C9 125.9(6) . . ?
C18 N3 C9 126.8(6) . . ?
C18 N3 C16 107.3(6) . . ?
C17 N4 Mo1 130.2(4) . 1_545 ?
C18 N4 Mo1 123.4(4) . 1_545 ?
C18 N4 C17 106.2(6) . . ?
C19 N5 C11 126.1(6) . . ?
C21 N5 C11 126.1(6) . . ?
C21 N5 C19 107.7(6) . . ?
C20 N6 Zn1 130.2(5) . 2_676 ?
C21 N6 Zn1 122.0(5) . 2_676 ?
C21 N6 C20 104.9(6) . . ?
C2 C1 C7 120.2(7) . . ?
C6 C1 C2 119.2(6) . . ?
C6 C1 C7 120.6(7) . . ?
C1 C2 C8 121.5(6) . . ?
C3 C2 C1 118.5(6) . . ?
C3 C2 C8 119.9(6) . . ?
C2 C3 C9 119.6(6) . . ?
C4 C3 C2 121.9(6) . . ?
C4 C3 C9 118.5(6) . . ?
C3 C4 C10 120.2(6) . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 C10 120.7(7) . . ?
C4 C5 C6 120.0(6) . . ?
C4 C5 C11 121.2(6) . . ?
C6 C5 C11 118.7(6) . . ?
C1 C6 C5 120.9(6) . . ?
C1 C6 C12 119.1(7) . . ?
C5 C6 C12 119.9(6) . . ?
N1 C7 C1 113.9(5) . . ?
N1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C1 C7 H7A 108.8 . . ?
C1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C3 115.3(6) . . ?
N3 C9 H9A 108.5 . . ?
N3 C9 H9B 108.5 . . ?
C3 C9 H9A 108.5 . . ?
C3 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C5 109.3(5) . . ?
N5 C11 H11A 109.8 . . ?
N5 C11 H11B 109.8 . . ?
C5 C11 H11A 109.8 . . ?
C5 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13 126.8 . . ?
C14 C13 N1 106.3(6) . . ?
C14 C13 H13 126.8 . . ?
N2 C14 H14 125.1 . . ?
C13 C14 N2 109.8(6) . . ?
C13 C14 H14 125.1 . . ?
N1 C15 H15 124.2 . . ?
N2 C15 N1 111.6(6) . . ?
N2 C15 H15 124.2 . . ?
N3 C16 H16 127.1 . . ?
C17 C16 N3 105.8(7) . . ?
C17 C16 H16 127.1 . . ?
N4 C17 H17 125.1 . . ?
C16 C17 N4 109.7(6) . . ?
C16 C17 H17 125.1 . . ?
N3 C18 H18 124.5 . . ?
N4 C18 N3 111.0(6) . . ?
N4 C18 H18 124.5 . . ?
N5 C19 H19 126.6 . . ?
C20 C19 N5 106.8(6) . . ?
C20 C19 H19 126.6 . . ?
N6 C20 H20 125.2 . . ?
C19 C20 N6 109.6(6) . . ?
C19 C20 H20 125.2 . . ?
N5 C21 H21 124.5 . . ?
N6 C21 N5 110.9(6) . . ?
N6 C21 H21 124.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 N4 C17 C16 175.5(6) 1_545 . . . ?
Mo1 N4 C18 N3 -174.5(4) 1_545 . . . ?
Zn1 Zn1 O1 Mo2 -173.4(7) 2_676 . . 2_676 ?
Zn1 Zn1 O2 Mo1 -167.9(4) 2_676 . . . ?
Zn1 Zn1 O2 Mo2 -5.0(2) 2_676 . . . ?
Zn1 Zn1 N2 C14 -164.3(6) 2_676 . . . ?
Zn1 Zn1 N2 C15 8.7(6) 2_676 . . . ?
Zn1 N2 C14 C13 174.0(5) . . . . ?
Zn1 N2 C15 N1 -174.2(4) . . . . ?
Zn1 N6 C20 C19 -161.1(5) 2_676 . . . ?
Zn1 N6 C21 N5 162.4(4) 2_676 . . . ?
O1 Mo2 O2 Mo1 175.0(3) 2_676 . . . ?
O1 Mo2 O2 Zn1 4.43(18) 2_676 . . . ?
O1 Zn1 O1 Mo2 -173.4(7) 2_676 . . 2_676 ?
O1 Zn1 O1 Zn1 0.0 2_676 . . 2_676 ?
O1 Zn1 O2 Mo1 -167.0(5) 2_676 . . . ?
O1 Zn1 O2 Mo1 -169.7(3) . . . . ?
O1 Zn1 O2 Mo2 -4.08(16) 2_676 . . . ?
O1 Zn1 O2 Mo2 -6.8(5) . . . . ?
O1 Zn1 N2 C14 159.2(6) . . . . ?
O1 Zn1 N2 C14 -118.5(6) 2_676 . . . ?
O1 Zn1 N2 C15 -27.8(6) . . . . ?
O1 Zn1 N2 C15 54.5(6) 2_676 . . . ?
O2 Mo1 O4 Mo1 -25.7(4) . . . 2_686 ?
O2 Mo1 O4 Mo2 168.4(3) . . . 2_686 ?
O2 Zn1 O1 Mo2 -170.8(3) . . . 2_676 ?
O2 Zn1 O1 Zn1 2.6(5) . . . 2_676 ?
O2 Zn1 N2 C14 -44.8(7) . . . . ?
O2 Zn1 N2 C15 128.2(5) . . . . ?
O3 Mo1 O2 Mo2 170.5(2) . . . . ?
O3 Mo1 O2 Zn1 -27.5(5) . . . . ?
O3 Mo1 O4 Mo1 -161.2(2) . . . 2_686 ?
O3 Mo1 O4 Mo2 32.8(5) . . . 2_686 ?
O4 Mo1 O2 Mo2 9.18(17) 2_686 . . . ?
O4 Mo1 O2 Mo2 34.8(4) . . . . ?
O4 Mo1 O2 Zn1 171.2(5) 2_686 . . . ?
O4 Mo1 O2 Zn1 -163.1(3) . . . . ?
O4 Mo1 O4 Mo1 0.000(2) 2_686 . . 2_686 ?
O4 Mo1 O4 Mo2 -166.0(6) 2_686 . . 2_686 ?
O4 Mo2 O2 Mo1 -10.01(18) 2_686 . . . ?
O4 Mo2 O2 Zn1 179.4(2) 2_686 . . . ?
O5 Mo1 O2 Mo2 -84.0(2) . . . . ?
O5 Mo1 O2 Zn1 78.1(5) . . . . ?
O5 Mo1 O4 Mo1 92.7(2) . . . 2_686 ?
O5 Mo1 O4 Mo2 -73.3(5) . . . 2_686 ?
O6 Mo2 O2 Mo1 78.5(3) . . . . ?
O6 Mo2 O2 Zn1 -92.1(2) . . . . ?
O7 Mo2 O2 Mo1 -92.3(3) . . . . ?
O7 Mo2 O2 Zn1 97.1(3) . . . . ?
N1 C13 C14 N2 -0.3(9) . . . . ?
N2 Zn1 O1 Mo2 -51.0(5) . . . 2_676 ?
N2 Zn1 O1 Zn1 122.4(2) . . . 2_676 ?
N2 Zn1 O2 Mo1 71.2(5) . . . . ?
N2 Zn1 O2 Mo2 -125.9(2) . . . . ?
N3 C16 C17 N4 -2.2(10) . . . . ?
N4 Mo1 O2 Mo2 91.2(2) 1_565 . . . ?
N4 Mo1 O2 Zn1 -106.7(5) 1_565 . . . ?
N4 Mo1 O4 Mo1 -82.1(2) 1_565 . . 2_686 ?
N4 Mo1 O4 Mo2 111.9(5) 1_565 . . 2_686 ?
N5 C19 C20 N6 1.0(9) . . . . ?
N6 Zn1 O1 Mo2 69.9(5) 2_676 . . 2_676 ?
N6 Zn1 O1 Zn1 -116.7(2) 2_676 . . 2_676 ?
N6 Zn1 O2 Mo1 -50.4(5) 2_676 . . . ?
N6 Zn1 O2 Mo2 112.5(2) 2_676 . . . ?
N6 Zn1 N2 C14 58.1(7) 2_676 . . . ?
N6 Zn1 N2 C15 -128.9(5) 2_676 . . . ?
C1 C2 C3 C4 6.7(9) . . . . ?
C1 C2 C3 C9 -172.6(6) . . . . ?
C2 C1 C6 C5 -2.2(9) . . . . ?
C2 C1 C6 C12 -179.9(6) . . . . ?
C2 C1 C7 N1 107.9(7) . . . . ?
C2 C3 C4 C5 -3.4(9) . . . . ?
C2 C3 C4 C10 174.0(6) . . . . ?
C2 C3 C9 N3 -103.8(8) . . . . ?
C3 C4 C5 C6 -2.8(9) . . . . ?
C3 C4 C5 C11 173.7(6) . . . . ?
C4 C3 C9 N3 76.8(8) . . . . ?
C4 C5 C6 C1 5.6(9) . . . . ?
C4 C5 C6 C12 -176.7(6) . . . . ?
C4 C5 C11 N5 -105.9(7) . . . . ?
C6 C1 C2 C3 -3.9(9) . . . . ?
C6 C1 C2 C8 175.0(6) . . . . ?
C6 C1 C7 N1 -72.6(8) . . . . ?
C6 C5 C11 N5 70.6(8) . . . . ?
C7 N1 C13 C14 -178.2(7) . . . . ?
C7 N1 C15 N2 178.1(7) . . . . ?
C7 C1 C2 C3 175.6(6) . . . . ?
C7 C1 C2 C8 -5.6(9) . . . . ?
C7 C1 C6 C5 178.3(5) . . . . ?
C7 C1 C6 C12 0.6(9) . . . . ?
C8 C2 C3 C4 -172.1(6) . . . . ?
C8 C2 C3 C9 8.5(9) . . . . ?
C9 N3 C16 C17 -176.1(8) . . . . ?
C9 N3 C18 N4 176.8(7) . . . . ?
C9 C3 C4 C5 176.0(6) . . . . ?
C9 C3 C4 C10 -6.6(10) . . . . ?
C10 C4 C5 C6 179.8(6) . . . . ?
C10 C4 C5 C11 -3.7(9) . . . . ?
C11 N5 C19 C20 175.0(7) . . . . ?
C11 N5 C21 N6 -175.2(6) . . . . ?
C11 C5 C6 C1 -171.0(6) . . . . ?
C11 C5 C6 C12 6.7(9) . . . . ?
C13 N1 C7 C1 173.3(6) . . . . ?
C13 N1 C15 N2 -0.5(8) . . . . ?
C14 N2 C15 N1 0.3(8) . . . . ?
C15 N1 C7 C1 -5.1(11) . . . . ?
C15 N1 C13 C14 0.4(8) . . . . ?
C15 N2 C14 C13 0.0(8) . . . . ?
C16 N3 C9 C3 -144.7(8) . . . . ?
C16 N3 C18 N4 -1.4(9) . . . . ?
C17 N4 C18 N3 0.1(8) . . . . ?
C18 N3 C9 C3 37.4(11) . . . . ?
C18 N3 C16 C17 2.2(9) . . . . ?
C18 N4 C17 C16 1.4(9) . . . . ?
C19 N5 C11 C5 -144.0(7) . . . . ?
C19 N5 C21 N6 0.9(8) . . . . ?
C20 N6 C21 N5 -0.3(8) . . . . ?
C21 N5 C11 C5 31.4(10) . . . . ?
C21 N5 C19 C20 -1.1(8) . . . . ?
C21 N6 C20 C19 -0.5(8) . . . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
####################################################################### 
# 
# 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_cc
_database_code_depnum_ccdc_archive 'CCDC 1057375'
_audit_update_record             
;
2015-04-01 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C42 H66 Cd Mo16 N12 O58'

_chemical_formula_weight         3314.51



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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting           Triclinic

_symmetry_space_group_name_H-M   P-1



loop_

_symmetry_equiv_pos_as_xyz


'x, y, z'
'-x, -y, -z'



_cell_length_a                   10.9486(12)

_cell_length_b                   11.2769(12)

_cell_length_c                   17.9528(19)

_cell_angle_alpha                100.4090(10)

_cell_angle_beta                 96.4200(10)

_cell_angle_gamma                104.2740(10)

_cell_volume                     2084.2(4)

_cell_formula_units_Z            1

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    8547

_cell_measurement_theta_min      2.34

_cell_measurement_theta_max      28.25



_exptl_crystal_description       block

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.21

_exptl_crystal_size_mid          0.16

_exptl_crystal_size_min          0.11

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    2.641

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1586

_exptl_absorpt_coefficient_mu    2.679

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6031

_exptl_absorpt_correction_T_max  0.7571

_exptl_absorpt_process_details   sadabs



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      296(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         0

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            15982

_diffrn_reflns_av_R_equivalents  0.0185

_diffrn_reflns_av_sigmaI/netI    0.0275

_diffrn_reflns_limit_h_min       -13

_diffrn_reflns_limit_h_max       13

_diffrn_reflns_limit_k_min       -13

_diffrn_reflns_limit_k_max       13

_diffrn_reflns_limit_l_min       -21

_diffrn_reflns_limit_l_max       21

_diffrn_reflns_theta_min         2.34

_diffrn_reflns_theta_max         25.50

_reflns_number_total             7719

_reflns_number_gt                6763

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_refine_special_details          
;

 Refinement of F² against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The threshold expression of

 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F² are statistically about twice as large as those based on F, and R-

 factors based on ALL data will be even larger.

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0321P)²+6.0504P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         7719

_refine_ls_number_parameters     586

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0328

_refine_ls_R_factor_gt           0.0270

_refine_ls_wR_factor_ref         0.0715

_refine_ls_wR_factor_gt          0.0677

_refine_ls_goodness_of_fit_ref   1.020

_refine_ls_restrained_S_all      1.020

_refine_ls_shift/su_max          0.002

_refine_ls_shift/su_mean         0.000



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group


































































































Cd1 Cd 1.0000 0.5000 0.5000 0.02991(12) Uani 1 2 d S . .
Mo1 Mo 0.75610(4) 0.47198(4) 0.63778(2) 0.02104(9) Uani 1 1 d . . .
Mo2 Mo 0.74982(3) 0.67184(3) 0.52590(2) 0.01918(9) Uani 1 1 d . . .
Mo3 Mo 0.52866(3) 0.45801(3) 0.40465(2) 0.01648(9) Uani 1 1 d . . .
Mo4 Mo 0.53187(4) 0.25868(3) 0.51281(2) 0.01950(9) Uani 1 1 d . . .
Mo5 Mo 0.76981(4) 0.78406(4) 0.86840(2) 0.02386(10) Uani 1 1 d . . .
Mo6 Mo 1.04491(4) 0.71953(4) 0.92651(2) 0.02400(10) Uani 1 1 d . . .
Mo7 Mo 1.27365(4) 0.93484(4) 1.05883(2) 0.02430(10) Uani 1 1 d . . .
Mo8 Mo 0.92829(4) 0.93391(4) 1.07784(2) 0.01941(9) Uani 1 1 d . . .
O1 O 0.6125(3) 0.4717(3) 0.52031(16) 0.0189(6) Uani 1 1 d . . .
O2 O 0.7962(3) 0.6436(3) 0.62464(18) 0.0247(7) Uani 1 1 d . . .
O3 O 0.8684(3) 0.4301(3) 0.58461(18) 0.0275(7) Uani 1 1 d . . .
O4 O 0.8191(3) 0.4853(3) 0.73014(19) 0.0339(8) Uani 1 1 d . . .
O5 O 0.6286(3) 0.3141(3) 0.61372(17) 0.0227(7) Uani 1 1 d . . .
O6 O 0.8537(3) 0.6062(3) 0.47736(18) 0.0255(7) Uani 1 1 d . . .
O7 O 0.8145(3) 0.8284(3) 0.5398(2) 0.0301(8) Uani 1 1 d . . .
O8 O 0.6112(3) 0.6382(3) 0.43730(16) 0.0195(6) Uani 1 1 d . . .
O9 O 0.6393(3) 0.4071(3) 0.35885(18) 0.0257(7) Uani 1 1 d . . .
O10 O 0.4145(3) 0.4690(3) 0.33119(17) 0.0219(7) Uani 1 1 d . . .
O11 O 0.4291(3) 0.3004(3) 0.42589(17) 0.0204(6) Uani 1 1 d . . .
O12 O 0.6430(3) 0.2167(3) 0.46109(19) 0.0298(7) Uani 1 1 d . . .
O13 O 0.4327(3) 0.1209(3) 0.51966(19) 0.0293(7) Uani 1 1 d . . .
O14 O 0.8829(3) 0.3296(4) 0.4146(2) 0.0486(10) Uani 1 1 d . . .
H1W H 0.9216 0.3083 0.3781 0.073 Uiso 1 1 d R . .
H2W H 0.8036 0.3115 0.4173 0.073 Uiso 1 1 d R . .
O15 O 0.8973(3) 0.8117(3) 0.99358(18) 0.0273(7) Uani 1 1 d . . .
O16 O 0.6908(3) 0.8877(3) 0.93211(18) 0.0275(7) Uani 1 1 d . . .
O17 O 0.6853(3) 0.6402(3) 0.8762(2) 0.0365(8) Uani 1 1 d . . .
O18 O 0.7131(3) 0.8005(3) 0.77940(19) 0.0357(8) Uani 1 1 d . . .
O19 O 0.9333(3) 0.7616(3) 0.85265(17) 0.0254(7) Uani 1 1 d . . .
O20 O 0.9573(3) 0.5759(3) 0.9348(2) 0.0358(8) Uani 1 1 d . . .
O21 O 1.1583(3) 0.6913(3) 0.8733(2) 0.0359(8) Uani 1 1 d . . .
O22 O 1.1403(3) 0.7805(3) 1.02835(18) 0.0252(7) Uani 1 1 d . . .
O23 O 1.3814(3) 0.9022(3) 1.0021(2) 0.0349(8) Uani 1 1 d . . .
O24 O 1.3330(3) 0.9224(3) 1.1479(2) 0.0370(8) Uani 1 1 d . . .
O25 O 1.0973(3) 0.9971(3) 1.10762(18) 0.0286(7) Uani 1 1 d . . .
O26 O 0.8614(3) 0.8745(3) 1.14949(19) 0.0342(8) Uani 1 1 d . . .
O27 O 0.8589(3) 1.0550(3) 1.05666(18) 0.0273(7) Uani 1 1 d . . .
O28 O 0.0668(6) 0.6885(5) 0.1663(3) 0.0900(19) Uani 1 1 d . . .
H3W H 0.0915 0.6326 0.1384 0.135 Uiso 1 1 d R . .
H4W H 0.1132 0.7203 0.1361 0.135 Uiso 1 1 d R . .
O29 O 0.9538(5) 0.2140(5) 0.2862(2) 0.0871(19) Uani 1 1 d . . .
H6W H 1.0299 0.2362 0.3104 0.131 Uiso 1 1 d R . .
H7W H 0.9785 0.2399 0.2473 0.131 Uiso 1 1 d R . .
N1 N 0.6033(4) 1.0123(4) 0.2613(2) 0.0268(9) Uani 1 1 d . . .
N2 N 0.6310(5) 1.0781(4) 0.1580(3) 0.0439(12) Uani 1 1 d . . .
H2 H 0.6498 1.0824 0.1132 0.053 Uiso 1 1 calc R . .
N3 N 1.0901(4) 0.8764(4) 0.3587(2) 0.0265(9) Uani 1 1 d . . .
N4 N 1.1962(5) 0.9937(5) 0.2936(3) 0.0477(12) Uani 1 1 d . . .
H4 H 1.2139 1.0370 0.2595 0.057 Uiso 1 1 calc R . .
N5 N 0.6572(4) 0.4948(4) 0.1194(2) 0.0289(9) Uani 1 1 d . . .
N6 N 0.7596(5) 0.5217(5) 0.0263(3) 0.0506(13) Uani 1 1 d . . .
H6 H 0.8154 0.5537 0.0002 0.061 Uiso 1 1 calc R . .
C1 C 0.6642(5) 0.8352(4) 0.3070(3) 0.0258(10) Uani 1 1 d . . .
C2 C 0.7872(5) 0.8657(4) 0.3492(3) 0.0261(10) Uani 1 1 d . . .
C3 C 0.8568(4) 0.7760(4) 0.3422(3) 0.0253(10) Uani 1 1 d . . .
C4 C 0.8056(4) 0.6588(4) 0.2914(3) 0.0253(10) Uani 1 1 d . . .
C5 C 0.6820(4) 0.6313(4) 0.2498(2) 0.0231(10) Uani 1 1 d . . .
C6 C 0.6108(4) 0.7191(4) 0.2566(3) 0.0258(10) Uani 1 1 d . . .
C7 C 0.5859(5) 0.9298(5) 0.3167(3) 0.0339(12) Uani 1 1 d . . .
H7A H 0.4962 0.8851 0.3102 0.041 Uiso 1 1 calc R . .
H7B H 0.6106 0.9808 0.3684 0.041 Uiso 1 1 calc R . .
C8 C 0.8442(6) 0.9938(5) 0.4013(3) 0.0410(13) Uani 1 1 d . . .
H8A H 0.8154 0.9944 0.4499 0.061 Uiso 1 1 calc R . .
H8B H 0.8175 1.0556 0.3782 0.061 Uiso 1 1 calc R . .
H8C H 0.9357 1.0127 0.4089 0.061 Uiso 1 1 calc R . .
C9 C 0.9856(4) 0.8037(5) 0.3916(3) 0.0310(11) Uani 1 1 d . . .
H9A H 0.9836 0.8504 0.4422 0.037 Uiso 1 1 calc R . .
H9B H 1.0030 0.7253 0.3974 0.037 Uiso 1 1 calc R . .
C10 C 0.8822(5) 0.5638(5) 0.2829(3) 0.0352(12) Uani 1 1 d . . .
H10A H 0.8717 0.5177 0.3229 0.053 Uiso 1 1 calc R . .
H10B H 0.9709 0.6063 0.2867 0.053 Uiso 1 1 calc R . .
H10C H 0.8526 0.5070 0.2338 0.053 Uiso 1 1 calc R . .
C11 C 0.6254(5) 0.5031(4) 0.1983(3) 0.0303(11) Uani 1 1 d . . .
H11A H 0.6561 0.4422 0.2212 0.036 Uiso 1 1 calc R . .
H11B H 0.5332 0.4814 0.1949 0.036 Uiso 1 1 calc R . .
C12 C 0.4782(5) 0.6866(6) 0.2102(3) 0.0420(13) Uani 1 1 d . . .
H12A H 0.4199 0.6286 0.2315 0.063 Uiso 1 1 calc R . .
H12B H 0.4798 0.6492 0.1580 0.063 Uiso 1 1 calc R . .
H12C H 0.4508 0.7615 0.2117 0.063 Uiso 1 1 calc R . .
C13 C 0.6384(6) 0.9870(5) 0.1934(3) 0.0419(14) Uani 1 1 d . . .
H13 H 0.6641 0.9165 0.1739 0.050 Uiso 1 1 calc R . .
C14 C 0.5889(6) 1.1643(5) 0.2034(3) 0.0463(15) Uani 1 1 d . . .
H14 H 0.5746 1.2373 0.1917 0.056 Uiso 1 1 calc R . .
C15 C 0.5720(5) 1.1243(5) 0.2682(3) 0.0387(13) Uani 1 1 d . . .
H15 H 0.5442 1.1648 0.3103 0.046 Uiso 1 1 calc R . .
C16 C 1.0805(5) 0.9313(6) 0.3001(3) 0.0435(14) Uani 1 1 d . . .
H16 H 1.0051 0.9267 0.2688 0.052 Uiso 1 1 calc R . .
C17 C 1.2829(5) 0.9793(5) 0.3489(4) 0.0447(14) Uani 1 1 d . . .
H17 H 1.3709 1.0136 0.3568 0.054 Uiso 1 1 calc R . .
C18 C 1.2170(5) 0.9056(5) 0.3903(3) 0.0370(12) Uani 1 1 d . . .
H18 H 1.2507 0.8795 0.4324 0.044 Uiso 1 1 calc R . .
C19 C 0.7555(6) 0.5666(6) 0.0990(3) 0.0490(16) Uani 1 1 d . . .
H19 H 0.8130 0.6375 0.1305 0.059 Uiso 1 1 calc R . .
C20 C 0.5970(6) 0.3985(6) 0.0574(3) 0.0467(15) Uani 1 1 d . . .
H20 H 0.5252 0.3332 0.0559 0.056 Uiso 1 1 calc R . .
C21 C 0.6615(6) 0.4172(6) -0.0001(3) 0.0509(16) Uani 1 1 d . . .
H21 H 0.6425 0.3674 -0.0494 0.061 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



























































































































Cd1 O14 2.229(4) 2_766 ?
Cd1 O14 2.229(4) . ?
Cd1 O6 2.268(3) 2_766 ?
Cd1 O6 2.268(3) . ?
Cd1 O3 2.317(3) 2_766 ?
Cd1 O3 2.317(3) . ?
Mo1 O4 1.688(3) . ?
Mo1 O3 1.741(3) . ?
Mo1 O5 1.914(3) . ?
Mo1 O2 1.940(3) . ?
Mo1 O10 2.226(3) 2_666 ?
Mo1 O1 2.485(3) . ?
Mo2 O7 1.692(3) . ?
Mo2 O6 1.733(3) . ?
Mo2 O2 1.893(3) . ?
Mo2 O8 1.983(3) . ?
Mo2 O11 2.296(3) 2_666 ?
Mo2 O1 2.362(3) . ?
Mo3 O9 1.694(3) . ?
Mo3 O10 1.756(3) . ?
Mo3 O8 1.958(3) . ?
Mo3 O11 1.969(3) . ?
Mo3 O1 2.137(3) . ?
Mo3 O1 2.349(3) 2_666 ?
Mo4 O13 1.695(3) . ?
Mo4 O12 1.716(3) . ?
Mo4 O5 1.905(3) . ?
Mo4 O11 2.014(3) . ?
Mo4 O1 2.319(3) . ?
Mo4 O8 2.334(3) 2_666 ?
Mo5 O17 1.697(3) . ?
Mo5 O18 1.707(3) . ?
Mo5 O19 1.913(3) . ?
Mo5 O16 1.913(3) . ?
Mo5 O15 2.434(3) . ?
Mo5 O25 2.469(3) 2_777 ?
Mo6 O21 1.705(3) . ?
Mo6 O20 1.708(3) . ?
Mo6 O19 1.904(3) . ?
Mo6 O22 1.916(3) . ?
Mo6 O15 2.440(3) . ?
Mo6 O27 2.449(3) 2_777 ?
Mo7 O24 1.701(3) . ?
Mo7 O23 1.707(3) . ?
Mo7 O16 1.914(3) 2_777 ?
Mo7 O22 1.920(3) . ?
Mo7 O25 2.411(3) . ?
Mo7 O27 2.432(3) 2_777 ?
Mo8 O26 1.709(3) . ?
Mo8 O15 1.790(3) . ?
Mo8 O27 1.794(3) . ?
Mo8 O25 1.791(3) . ?
O1 Mo3 2.349(3) 2_666 ?
O8 Mo4 2.334(3) 2_666 ?
O10 Mo1 2.226(3) 2_666 ?
O11 Mo2 2.296(3) 2_666 ?
O14 H1W 0.8500 . ?
O14 H2W 0.8500 . ?
O16 Mo7 1.914(3) 2_777 ?
O25 Mo5 2.469(3) 2_777 ?
O27 Mo7 2.432(3) 2_777 ?
O27 Mo6 2.449(3) 2_777 ?
O28 H3W 0.8500 . ?
O28 H4W 0.8501 . ?
O29 H6W 0.8500 . ?
O29 H7W 0.8500 . ?
N1 C13 1.322(6) . ?
N1 C15 1.377(6) . ?
N1 C7 1.477(6) . ?
N2 C13 1.316(7) . ?
N2 C14 1.356(7) . ?
N2 H2 0.8600 . ?
N3 C16 1.319(6) . ?
N3 C18 1.375(6) . ?
N3 C9 1.481(6) . ?
N4 C16 1.317(7) . ?
N4 C17 1.356(8) . ?
N4 H4 0.8600 . ?
N5 C19 1.310(7) . ?
N5 C20 1.377(7) . ?
N5 C11 1.487(6) . ?
N6 C19 1.321(7) . ?
N6 C21 1.352(8) . ?
N6 H6 0.8600 . ?
C1 C6 1.396(7) . ?
C1 C2 1.399(7) . ?
C1 C7 1.523(6) . ?
C2 C3 1.405(7) . ?
C2 C8 1.513(7) . ?
C3 C4 1.406(7) . ?
C3 C9 1.508(6) . ?
C4 C5 1.403(6) . ?
C4 C10 1.512(7) . ?
C5 C6 1.400(7) . ?
C5 C11 1.509(6) . ?
C6 C12 1.515(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C14 C15 1.337(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.345(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.333(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?



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







































































































































































































































































O14 Cd1 O14 180.00(17) 2_766 . ?
O14 Cd1 O6 91.65(13) 2_766 2_766 ?
O14 Cd1 O6 88.35(13) . 2_766 ?
O14 Cd1 O6 88.35(13) 2_766 . ?
O14 Cd1 O6 91.65(13) . . ?
O6 Cd1 O6 180.000(1) 2_766 . ?
O14 Cd1 O3 85.75(13) 2_766 2_766 ?
O14 Cd1 O3 94.25(13) . 2_766 ?
O6 Cd1 O3 82.55(11) 2_766 2_766 ?
O6 Cd1 O3 97.45(11) . 2_766 ?
O14 Cd1 O3 94.25(13) 2_766 . ?
O14 Cd1 O3 85.75(13) . . ?
O6 Cd1 O3 97.45(11) 2_766 . ?
O6 Cd1 O3 82.55(11) . . ?
O3 Cd1 O3 180.000(1) 2_766 . ?
O4 Mo1 O3 104.93(16) . . ?
O4 Mo1 O5 103.50(15) . . ?
O3 Mo1 O5 98.94(14) . . ?
O4 Mo1 O2 103.78(15) . . ?
O3 Mo1 O2 94.97(14) . . ?
O5 Mo1 O2 144.88(13) . . ?
O4 Mo1 O10 93.36(14) . 2_666 ?
O3 Mo1 O10 161.52(13) . 2_666 ?
O5 Mo1 O10 78.92(12) . 2_666 ?
O2 Mo1 O10 77.81(12) . 2_666 ?
O4 Mo1 O1 162.96(14) . . ?
O3 Mo1 O1 92.11(12) . . ?
O5 Mo1 O1 73.68(11) . . ?
O2 Mo1 O1 73.73(11) . . ?
O10 Mo1 O1 69.60(10) 2_666 . ?
O7 Mo2 O6 104.56(16) . . ?
O7 Mo2 O2 101.35(15) . . ?
O6 Mo2 O2 99.44(14) . . ?
O7 Mo2 O8 102.41(14) . . ?
O6 Mo2 O8 97.47(14) . . ?
O2 Mo2 O8 146.19(13) . . ?
O7 Mo2 O11 91.82(13) . 2_666 ?
O6 Mo2 O11 162.53(13) . 2_666 ?
O2 Mo2 O11 82.93(12) . 2_666 ?
O8 Mo2 O11 72.64(11) . 2_666 ?
O7 Mo2 O1 163.99(13) . . ?
O6 Mo2 O1 91.32(13) . . ?
O2 Mo2 O1 77.57(12) . . ?
O8 Mo2 O1 72.96(11) . . ?
O11 Mo2 O1 72.18(10) 2_666 . ?
O9 Mo3 O10 105.00(15) . . ?
O9 Mo3 O8 101.58(14) . . ?
O10 Mo3 O8 96.11(13) . . ?
O9 Mo3 O11 100.59(14) . . ?
O10 Mo3 O11 96.91(13) . . ?
O8 Mo3 O11 150.35(12) . . ?
O9 Mo3 O1 98.88(13) . . ?
O10 Mo3 O1 156.12(12) . . ?
O8 Mo3 O1 78.74(11) . . ?
O11 Mo3 O1 78.59(11) . . ?
O9 Mo3 O1 174.27(13) . 2_666 ?
O10 Mo3 O1 80.73(12) . 2_666 ?
O8 Mo3 O1 77.60(11) . 2_666 ?
O11 Mo3 O1 78.37(11) . 2_666 ?
O1 Mo3 O1 75.39(12) . 2_666 ?
O13 Mo4 O12 104.75(16) . . ?
O13 Mo4 O5 101.17(14) . . ?
O12 Mo4 O5 101.09(15) . . ?
O13 Mo4 O11 100.60(14) . . ?
O12 Mo4 O11 96.22(14) . . ?
O5 Mo4 O11 147.59(12) . . ?
O13 Mo4 O1 160.39(13) . . ?
O12 Mo4 O1 94.57(13) . . ?
O5 Mo4 O1 77.97(11) . . ?
O11 Mo4 O1 73.50(11) . . ?
O13 Mo4 O8 88.96(13) . 2_666 ?
O12 Mo4 O8 163.18(13) . 2_666 ?
O5 Mo4 O8 85.40(12) . 2_666 ?
O11 Mo4 O8 71.29(11) . 2_666 ?
O1 Mo4 O8 71.42(10) . 2_666 ?
O17 Mo5 O18 105.71(17) . . ?
O17 Mo5 O19 103.54(16) . . ?
O18 Mo5 O19 100.41(15) . . ?
O17 Mo5 O16 100.27(16) . . ?
O18 Mo5 O16 101.15(16) . . ?
O19 Mo5 O16 141.95(14) . . ?
O17 Mo5 O15 89.87(14) . . ?
O18 Mo5 O15 164.03(15) . . ?
O19 Mo5 O15 71.90(12) . . ?
O16 Mo5 O15 78.96(12) . . ?
O17 Mo5 O25 165.66(15) . 2_777 ?
O18 Mo5 O25 87.77(14) . 2_777 ?
O19 Mo5 O25 78.21(12) . 2_777 ?
O16 Mo5 O25 71.73(12) . 2_777 ?
O15 Mo5 O25 77.05(11) . 2_777 ?
O21 Mo6 O20 105.78(17) . . ?
O21 Mo6 O19 100.31(15) . . ?
O20 Mo6 O19 102.27(16) . . ?
O21 Mo6 O22 102.68(16) . . ?
O20 Mo6 O22 100.01(15) . . ?
O19 Mo6 O22 142.04(13) . . ?
O21 Mo6 O15 165.32(14) . . ?
O20 Mo6 O15 88.26(14) . . ?
O19 Mo6 O15 71.90(12) . . ?
O22 Mo6 O15 78.51(12) . . ?
O21 Mo6 O27 89.43(15) . 2_777 ?
O20 Mo6 O27 164.28(14) . 2_777 ?
O19 Mo6 O27 78.33(12) . 2_777 ?
O22 Mo6 O27 72.15(12) . 2_777 ?
O15 Mo6 O27 76.93(11) . 2_777 ?
O24 Mo7 O23 105.35(18) . . ?
O24 Mo7 O16 102.94(16) . 2_777 ?
O23 Mo7 O16 100.36(15) . 2_777 ?
O24 Mo7 O22 99.90(16) . . ?
O23 Mo7 O22 100.60(15) . . ?
O16 Mo7 O22 143.47(14) 2_777 . ?
O24 Mo7 O25 90.40(15) . . ?
O23 Mo7 O25 164.05(15) . . ?
O16 Mo7 O25 73.11(12) 2_777 . ?
O22 Mo7 O25 78.65(12) . . ?
O24 Mo7 O27 166.31(15) . 2_777 ?
O23 Mo7 O27 87.47(15) . 2_777 ?
O16 Mo7 O27 78.91(12) 2_777 2_777 ?
O22 Mo7 O27 72.50(12) . 2_777 ?
O25 Mo7 O27 77.07(11) . 2_777 ?
O26 Mo8 O15 109.40(16) . . ?
O26 Mo8 O27 109.27(16) . . ?
O15 Mo8 O27 109.21(15) . . ?
O26 Mo8 O25 109.75(16) . . ?
O15 Mo8 O25 109.49(15) . . ?
O27 Mo8 O25 109.71(15) . . ?
Mo3 O1 Mo4 92.79(11) . . ?
Mo3 O1 Mo3 104.61(12) . 2_666 ?
Mo4 O1 Mo3 97.93(10) . 2_666 ?
Mo3 O1 Mo2 91.80(10) . . ?
Mo4 O1 Mo2 163.46(14) . . ?
Mo3 O1 Mo2 96.26(10) 2_666 . ?
Mo3 O1 Mo1 164.69(14) . . ?
Mo4 O1 Mo1 86.03(9) . . ?
Mo3 O1 Mo1 90.66(10) 2_666 . ?
Mo2 O1 Mo1 85.36(9) . . ?
Mo2 O2 Mo1 118.04(16) . . ?
Mo1 O3 Cd1 141.25(17) . . ?
Mo4 O5 Mo1 118.29(15) . . ?
Mo2 O6 Cd1 138.70(17) . . ?
Mo3 O8 Mo2 110.28(13) . . ?
Mo3 O8 Mo4 109.92(13) . 2_666 ?
Mo2 O8 Mo4 103.35(12) . 2_666 ?
Mo3 O10 Mo1 118.97(15) . 2_666 ?
Mo3 O11 Mo4 108.34(14) . . ?
Mo3 O11 Mo2 110.45(13) . 2_666 ?
Mo4 O11 Mo2 103.72(12) . 2_666 ?
Cd1 O14 H1W 112.7 . . ?
Cd1 O14 H2W 114.1 . . ?
H1W O14 H2W 130.4 . . ?
Mo8 O15 Mo5 130.61(16) . . ?
Mo8 O15 Mo6 130.06(16) . . ?
Mo5 O15 Mo6 87.40(10) . . ?
Mo7 O16 Mo5 123.50(16) 2_777 . ?
Mo6 O19 Mo5 123.81(16) . . ?
Mo7 O22 Mo6 123.32(16) . . ?
Mo8 O25 Mo7 130.97(16) . . ?
Mo8 O25 Mo5 129.78(16) . 2_777 ?
Mo7 O25 Mo5 87.39(11) . 2_777 ?
Mo8 O27 Mo7 130.59(16) . 2_777 ?
Mo8 O27 Mo6 130.43(16) . 2_777 ?
Mo7 O27 Mo6 87.52(10) 2_777 2_777 ?
H3W O28 H4W 69.4 . . ?
H6W O29 H7W 91.6 . . ?
C13 N1 C15 107.8(4) . . ?
C13 N1 C7 126.7(4) . . ?
C15 N1 C7 125.1(4) . . ?
C13 N2 C14 109.3(5) . . ?
C13 N2 H2 125.3 . . ?
C14 N2 H2 125.3 . . ?
C16 N3 C18 108.4(4) . . ?
C16 N3 C9 128.0(4) . . ?
C18 N3 C9 123.3(4) . . ?
C16 N4 C17 109.6(5) . . ?
C16 N4 H4 125.2 . . ?
C17 N4 H4 125.2 . . ?
C19 N5 C20 108.2(5) . . ?
C19 N5 C11 126.5(4) . . ?
C20 N5 C11 124.8(4) . . ?
C19 N6 C21 108.6(5) . . ?
C19 N6 H6 125.7 . . ?
C21 N6 H6 125.7 . . ?
C6 C1 C2 121.4(4) . . ?
C6 C1 C7 119.2(4) . . ?
C2 C1 C7 119.4(4) . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 C8 120.7(4) . . ?
C1 C2 C8 120.1(4) . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 C9 119.9(4) . . ?
C4 C3 C9 119.5(4) . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 C10 120.8(4) . . ?
C3 C4 C10 120.3(4) . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 C11 120.2(4) . . ?
C4 C5 C11 118.5(4) . . ?
C1 C6 C5 118.8(4) . . ?
C1 C6 C12 121.4(5) . . ?
C5 C6 C12 119.8(4) . . ?
N1 C7 C1 112.6(4) . . ?
N1 C7 H7A 109.1 . . ?
C1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C3 112.5(4) . . ?
N3 C9 H9A 109.1 . . ?
C3 C9 H9A 109.1 . . ?
N3 C9 H9B 109.1 . . ?
C3 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C5 113.5(4) . . ?
N5 C11 H11A 108.9 . . ?
C5 C11 H11A 108.9 . . ?
N5 C11 H11B 108.9 . . ?
C5 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N1 108.6(5) . . ?
N2 C13 H13 125.7 . . ?
N1 C13 H13 125.7 . . ?
C15 C14 N2 106.9(5) . . ?
C15 C14 H14 126.5 . . ?
N2 C14 H14 126.5 . . ?
C14 C15 N1 107.3(5) . . ?
C14 C15 H15 126.3 . . ?
N1 C15 H15 126.3 . . ?
N4 C16 N3 108.3(5) . . ?
N4 C16 H16 125.9 . . ?
N3 C16 H16 125.9 . . ?
C18 C17 N4 106.7(5) . . ?
C18 C17 H17 126.6 . . ?
N4 C17 H17 126.6 . . ?
C17 C18 N3 107.0(5) . . ?
C17 C18 H18 126.5 . . ?
N3 C18 H18 126.5 . . ?
N5 C19 N6 108.8(5) . . ?
N5 C19 H19 125.6 . . ?
N6 C19 H19 125.6 . . ?
C21 C20 N5 106.8(5) . . ?
C21 C20 H20 126.6 . . ?
N5 C20 H20 126.6 . . ?
C20 C21 N6 107.6(5) . . ?
C20 C21 H21 126.2 . . ?
N6 C21 H21 126.2 . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag







































































































































































































































































































O9 Mo3 O1 Mo4 -80.96(13) . . . . ?
O10 Mo3 O1 Mo4 99.4(3) . . . . ?
O8 Mo3 O1 Mo4 178.90(12) . . . . ?
O11 Mo3 O1 Mo4 18.14(11) . . . . ?
O1 Mo3 O1 Mo4 98.94(12) 2_666 . . . ?
O9 Mo3 O1 Mo3 -179.90(13) . . . 2_666 ?
O10 Mo3 O1 Mo3 0.4(4) . . . 2_666 ?
O8 Mo3 O1 Mo3 79.96(12) . . . 2_666 ?
O11 Mo3 O1 Mo3 -80.80(12) . . . 2_666 ?
O1 Mo3 O1 Mo3 0.0 2_666 . . 2_666 ?
O9 Mo3 O1 Mo2 83.15(13) . . . . ?
O10 Mo3 O1 Mo2 -96.5(3) . . . . ?
O8 Mo3 O1 Mo2 -16.99(10) . . . . ?
O11 Mo3 O1 Mo2 -177.75(12) . . . . ?
O1 Mo3 O1 Mo2 -96.95(12) 2_666 . . . ?
O9 Mo3 O1 Mo1 4.2(5) . . . . ?
O10 Mo3 O1 Mo1 -175.5(4) . . . . ?
O8 Mo3 O1 Mo1 -95.9(5) . . . . ?
O11 Mo3 O1 Mo1 103.3(5) . . . . ?
O1 Mo3 O1 Mo1 -175.9(6) 2_666 . . . ?
O13 Mo4 O1 Mo3 -93.1(4) . . . . ?
O12 Mo4 O1 Mo3 77.01(14) . . . . ?
O5 Mo4 O1 Mo3 177.39(13) . . . . ?
O11 Mo4 O1 Mo3 -18.14(11) . . . . ?
O8 Mo4 O1 Mo3 -93.46(11) 2_666 . . . ?
O13 Mo4 O1 Mo3 12.1(4) . . . 2_666 ?
O12 Mo4 O1 Mo3 -177.82(13) . . . 2_666 ?
O5 Mo4 O1 Mo3 -77.43(12) . . . 2_666 ?
O11 Mo4 O1 Mo3 87.04(12) . . . 2_666 ?
O8 Mo4 O1 Mo3 11.71(9) 2_666 . . 2_666 ?
O13 Mo4 O1 Mo2 161.0(4) . . . . ?
O12 Mo4 O1 Mo2 -28.9(5) . . . . ?
O5 Mo4 O1 Mo2 71.4(5) . . . . ?
O11 Mo4 O1 Mo2 -124.1(5) . . . . ?
O8 Mo4 O1 Mo2 160.6(5) 2_666 . . . ?
O13 Mo4 O1 Mo1 102.2(4) . . . . ?
O12 Mo4 O1 Mo1 -87.70(13) . . . . ?
O5 Mo4 O1 Mo1 12.69(10) . . . . ?
O11 Mo4 O1 Mo1 177.16(11) . . . . ?
O8 Mo4 O1 Mo1 101.83(10) 2_666 . . . ?
O7 Mo2 O1 Mo3 92.6(5) . . . . ?
O6 Mo2 O1 Mo3 -80.19(13) . . . . ?
O2 Mo2 O1 Mo3 -179.57(13) . . . . ?
O8 Mo2 O1 Mo3 17.22(10) . . . . ?
O11 Mo2 O1 Mo3 93.96(11) 2_666 . . . ?
O7 Mo2 O1 Mo4 -161.3(5) . . . . ?
O6 Mo2 O1 Mo4 25.9(5) . . . . ?
O2 Mo2 O1 Mo4 -73.5(5) . . . . ?
O8 Mo2 O1 Mo4 123.3(5) . . . . ?
O11 Mo2 O1 Mo4 -159.9(5) 2_666 . . . ?
O7 Mo2 O1 Mo3 -12.3(5) . . . 2_666 ?
O6 Mo2 O1 Mo3 174.90(13) . . . 2_666 ?
O2 Mo2 O1 Mo3 75.52(12) . . . 2_666 ?
O8 Mo2 O1 Mo3 -87.69(12) . . . 2_666 ?
O11 Mo2 O1 Mo3 -10.95(10) 2_666 . . 2_666 ?
O7 Mo2 O1 Mo1 -102.5(5) . . . . ?
O6 Mo2 O1 Mo1 84.74(12) . . . . ?
O2 Mo2 O1 Mo1 -14.64(11) . . . . ?
O8 Mo2 O1 Mo1 -177.85(12) . . . . ?
O11 Mo2 O1 Mo1 -101.11(10) 2_666 . . . ?
O4 Mo1 O1 Mo3 178.2(5) . . . . ?
O3 Mo1 O1 Mo3 -0.2(5) . . . . ?
O5 Mo1 O1 Mo3 -98.9(5) . . . . ?
O2 Mo1 O1 Mo3 94.3(5) . . . . ?
O10 Mo1 O1 Mo3 177.1(6) 2_666 . . . ?
O4 Mo1 O1 Mo4 -95.7(5) . . . . ?
O3 Mo1 O1 Mo4 85.83(13) . . . . ?
O5 Mo1 O1 Mo4 -12.87(11) . . . . ?
O2 Mo1 O1 Mo4 -179.61(12) . . . . ?
O10 Mo1 O1 Mo4 -96.86(11) 2_666 . . . ?
O4 Mo1 O1 Mo3 2.2(5) . . . 2_666 ?
O3 Mo1 O1 Mo3 -176.26(13) . . . 2_666 ?
O5 Mo1 O1 Mo3 85.03(12) . . . 2_666 ?
O2 Mo1 O1 Mo3 -81.70(12) . . . 2_666 ?
O10 Mo1 O1 Mo3 1.04(9) 2_666 . . 2_666 ?
O4 Mo1 O1 Mo2 98.5(5) . . . . ?
O3 Mo1 O1 Mo2 -80.03(12) . . . . ?
O5 Mo1 O1 Mo2 -178.74(12) . . . . ?
O2 Mo1 O1 Mo2 14.53(11) . . . . ?
O10 Mo1 O1 Mo2 97.27(11) 2_666 . . . ?
O7 Mo2 O2 Mo1 -174.90(17) . . . . ?
O6 Mo2 O2 Mo1 -67.84(19) . . . . ?
O8 Mo2 O2 Mo1 51.2(3) . . . . ?
O11 Mo2 O2 Mo1 94.66(17) 2_666 . . . ?
O1 Mo2 O2 Mo1 21.43(15) . . . . ?
O4 Mo1 O2 Mo2 176.76(17) . . . . ?
O3 Mo1 O2 Mo2 70.06(19) . . . . ?
O5 Mo1 O2 Mo2 -43.2(3) . . . . ?
O10 Mo1 O2 Mo2 -92.73(17) 2_666 . . . ?
O1 Mo1 O2 Mo2 -20.69(15) . . . . ?
O4 Mo1 O3 Cd1 -119.2(3) . . . . ?
O5 Mo1 O3 Cd1 134.2(3) . . . . ?
O2 Mo1 O3 Cd1 -13.5(3) . . . . ?
O10 Mo1 O3 Cd1 52.4(6) 2_666 . . . ?
O1 Mo1 O3 Cd1 60.4(3) . . . . ?
O14 Cd1 O3 Mo1 63.9(3) 2_766 . . . ?
O14 Cd1 O3 Mo1 -116.1(3) . . . . ?
O6 Cd1 O3 Mo1 156.2(3) 2_766 . . . ?
O6 Cd1 O3 Mo1 -23.8(3) . . . . ?
O3 Cd1 O3 Mo1 -77(100) 2_766 . . . ?
O13 Mo4 O5 Mo1 -178.83(17) . . . . ?
O12 Mo4 O5 Mo1 73.52(19) . . . . ?
O11 Mo4 O5 Mo1 -47.5(3) . . . . ?
O1 Mo4 O5 Mo1 -18.84(15) . . . . ?
O8 Mo4 O5 Mo1 -90.80(17) 2_666 . . . ?
O4 Mo1 O5 Mo4 -179.51(17) . . . . ?
O3 Mo1 O5 Mo4 -71.69(19) . . . . ?
O2 Mo1 O5 Mo4 40.4(3) . . . . ?
O10 Mo1 O5 Mo4 89.66(17) 2_666 . . . ?
O1 Mo1 O5 Mo4 17.89(14) . . . . ?
O7 Mo2 O6 Cd1 108.9(3) . . . . ?
O2 Mo2 O6 Cd1 4.5(3) . . . . ?
O8 Mo2 O6 Cd1 -146.1(2) . . . . ?
O11 Mo2 O6 Cd1 -92.0(5) 2_666 . . . ?
O1 Mo2 O6 Cd1 -73.2(3) . . . . ?
O14 Cd1 O6 Mo2 -64.8(3) 2_766 . . . ?
O14 Cd1 O6 Mo2 115.2(3) . . . . ?
O6 Cd1 O6 Mo2 58(100) 2_766 . . . ?
O3 Cd1 O6 Mo2 -150.3(3) 2_766 . . . ?
O3 Cd1 O6 Mo2 29.7(3) . . . . ?
O9 Mo3 O8 Mo2 -75.12(16) . . . . ?
O10 Mo3 O8 Mo2 178.17(14) . . . . ?
O11 Mo3 O8 Mo2 62.5(3) . . . . ?
O1 Mo3 O8 Mo2 21.77(13) . . . . ?
O1 Mo3 O8 Mo2 99.08(14) 2_666 . . . ?
O9 Mo3 O8 Mo4 171.57(14) . . . 2_666 ?
O10 Mo3 O8 Mo4 64.86(15) . . . 2_666 ?
O11 Mo3 O8 Mo4 -50.8(3) . . . 2_666 ?
O1 Mo3 O8 Mo4 -91.54(13) . . . 2_666 ?
O1 Mo3 O8 Mo4 -14.23(11) 2_666 . . 2_666 ?
O7 Mo2 O8 Mo3 175.73(15) . . . . ?
O6 Mo2 O8 Mo3 68.97(16) . . . . ?
O2 Mo2 O8 Mo3 -50.6(3) . . . . ?
O11 Mo2 O8 Mo3 -96.27(14) 2_666 . . . ?
O1 Mo2 O8 Mo3 -20.13(12) . . . . ?
O7 Mo2 O8 Mo4 -66.82(15) . . . 2_666 ?
O6 Mo2 O8 Mo4 -173.58(13) . . . 2_666 ?
O2 Mo2 O8 Mo4 66.9(3) . . . 2_666 ?
O11 Mo2 O8 Mo4 21.19(10) 2_666 . . 2_666 ?
O1 Mo2 O8 Mo4 97.32(12) . . . 2_666 ?
O9 Mo3 O10 Mo1 178.31(16) . . . 2_666 ?
O8 Mo3 O10 Mo1 -77.94(17) . . . 2_666 ?
O11 Mo3 O10 Mo1 75.37(17) . . . 2_666 ?
O1 Mo3 O10 Mo1 -2.0(4) . . . 2_666 ?
O1 Mo3 O10 Mo1 -1.60(14) 2_666 . . 2_666 ?
O9 Mo3 O11 Mo4 74.87(16) . . . . ?
O10 Mo3 O11 Mo4 -178.40(14) . . . . ?
O8 Mo3 O11 Mo4 -63.0(3) . . . . ?
O1 Mo3 O11 Mo4 -22.17(13) . . . . ?
O1 Mo3 O11 Mo4 -99.39(14) 2_666 . . . ?
O9 Mo3 O11 Mo2 -172.16(14) . . . 2_666 ?
O10 Mo3 O11 Mo2 -65.43(15) . . . 2_666 ?
O8 Mo3 O11 Mo2 50.0(3) . . . 2_666 ?
O1 Mo3 O11 Mo2 90.81(13) . . . 2_666 ?
O1 Mo3 O11 Mo2 13.59(12) 2_666 . . 2_666 ?
O13 Mo4 O11 Mo3 -178.43(15) . . . . ?
O12 Mo4 O11 Mo3 -72.12(17) . . . . ?
O5 Mo4 O11 Mo3 50.1(3) . . . . ?
O1 Mo4 O11 Mo3 20.82(12) . . . . ?
O8 Mo4 O11 Mo3 96.32(14) 2_666 . . . ?
O13 Mo4 O11 Mo2 64.19(16) . . . 2_666 ?
O12 Mo4 O11 Mo2 170.50(14) . . . 2_666 ?
O5 Mo4 O11 Mo2 -67.3(3) . . . 2_666 ?
O1 Mo4 O11 Mo2 -96.55(12) . . . 2_666 ?
O8 Mo4 O11 Mo2 -21.06(10) 2_666 . . 2_666 ?
O26 Mo8 O15 Mo5 114.4(2) . . . . ?
O27 Mo8 O15 Mo5 -5.2(3) . . . . ?
O25 Mo8 O15 Mo5 -125.3(2) . . . . ?
O26 Mo8 O15 Mo6 -115.6(2) . . . . ?
O27 Mo8 O15 Mo6 124.9(2) . . . . ?
O25 Mo8 O15 Mo6 4.7(3) . . . . ?
O17 Mo5 O15 Mo8 -125.3(2) . . . . ?
O18 Mo5 O15 Mo8 67.2(6) . . . . ?
O19 Mo5 O15 Mo8 130.4(2) . . . . ?
O16 Mo5 O15 Mo8 -24.8(2) . . . . ?
O25 Mo5 O15 Mo8 48.7(2) 2_777 . . . ?
O17 Mo5 O15 Mo6 90.61(14) . . . . ?
O18 Mo5 O15 Mo6 -76.9(5) . . . . ?
O19 Mo5 O15 Mo6 -13.70(11) . . . . ?
O16 Mo5 O15 Mo6 -168.90(13) . . . . ?
O25 Mo5 O15 Mo6 -95.33(11) 2_777 . . . ?
O21 Mo6 O15 Mo8 -71.0(6) . . . . ?
O20 Mo6 O15 Mo8 125.8(2) . . . . ?
O19 Mo6 O15 Mo8 -130.6(2) . . . . ?
O22 Mo6 O15 Mo8 25.3(2) . . . . ?
O27 Mo6 O15 Mo8 -48.8(2) 2_777 . . . ?
O21 Mo6 O15 Mo5 73.4(6) . . . . ?
O20 Mo6 O15 Mo5 -89.75(14) . . . . ?
O19 Mo6 O15 Mo5 13.76(11) . . . . ?
O22 Mo6 O15 Mo5 169.67(13) . . . . ?
O27 Mo6 O15 Mo5 95.56(11) 2_777 . . . ?
O17 Mo5 O16 Mo7 -172.7(2) . . . 2_777 ?
O18 Mo5 O16 Mo7 -64.3(2) . . . 2_777 ?
O19 Mo5 O16 Mo7 59.1(3) . . . 2_777 ?
O15 Mo5 O16 Mo7 99.4(2) . . . 2_777 ?
O25 Mo5 O16 Mo7 19.55(17) 2_777 . . 2_777 ?
O21 Mo6 O19 Mo5 171.5(2) . . . . ?
O20 Mo6 O19 Mo5 62.7(2) . . . . ?
O22 Mo6 O19 Mo5 -61.9(3) . . . . ?
O15 Mo6 O19 Mo5 -21.34(17) . . . . ?
O27 Mo6 O19 Mo5 -101.2(2) 2_777 . . . ?
O17 Mo5 O19 Mo6 -64.0(2) . . . . ?
O18 Mo5 O19 Mo6 -173.1(2) . . . . ?
O16 Mo5 O19 Mo6 63.3(3) . . . . ?
O15 Mo5 O19 Mo6 21.39(17) . . . . ?
O25 Mo5 O19 Mo6 101.5(2) 2_777 . . . ?
O24 Mo7 O22 Mo6 -171.5(2) . . . . ?
O23 Mo7 O22 Mo6 -63.6(2) . . . . ?
O16 Mo7 O22 Mo6 60.4(3) 2_777 . . . ?
O25 Mo7 O22 Mo6 100.13(19) . . . . ?
O27 Mo7 O22 Mo6 20.27(17) 2_777 . . . ?
O21 Mo6 O22 Mo7 65.1(2) . . . . ?
O20 Mo6 O22 Mo7 173.9(2) . . . . ?
O19 Mo6 O22 Mo7 -60.9(3) . . . . ?
O15 Mo6 O22 Mo7 -99.97(19) . . . . ?
O27 Mo6 O22 Mo7 -20.16(17) 2_777 . . . ?
O26 Mo8 O25 Mo7 115.4(2) . . . . ?
O15 Mo8 O25 Mo7 -4.7(3) . . . . ?
O27 Mo8 O25 Mo7 -124.5(2) . . . . ?
O26 Mo8 O25 Mo5 -114.4(2) . . . 2_777 ?
O15 Mo8 O25 Mo5 125.5(2) . . . 2_777 ?
O27 Mo8 O25 Mo5 5.6(3) . . . 2_777 ?
O24 Mo7 O25 Mo8 -125.3(2) . . . . ?
O23 Mo7 O25 Mo8 63.5(6) . . . . ?
O16 Mo7 O25 Mo8 131.3(2) 2_777 . . . ?
O22 Mo7 O25 Mo8 -25.3(2) . . . . ?
O27 Mo7 O25 Mo8 49.1(2) 2_777 . . . ?
O24 Mo7 O25 Mo5 90.70(14) . . . 2_777 ?
O23 Mo7 O25 Mo5 -80.4(5) . . . 2_777 ?
O16 Mo7 O25 Mo5 -12.71(11) 2_777 . . 2_777 ?
O22 Mo7 O25 Mo5 -169.28(13) . . . 2_777 ?
O27 Mo7 O25 Mo5 -94.86(11) 2_777 . . 2_777 ?
O26 Mo8 O27 Mo7 -114.7(2) . . . 2_777 ?
O15 Mo8 O27 Mo7 4.9(3) . . . 2_777 ?
O25 Mo8 O27 Mo7 124.9(2) . . . 2_777 ?
O26 Mo8 O27 Mo6 114.3(2) . . . 2_777 ?
O15 Mo8 O27 Mo6 -126.0(2) . . . 2_777 ?
O25 Mo8 O27 Mo6 -6.0(3) . . . 2_777 ?
C6 C1 C2 C3 -1.8(7) . . . . ?
C7 C1 C2 C3 177.4(4) . . . . ?
C6 C1 C2 C8 178.0(4) . . . . ?
C7 C1 C2 C8 -2.8(7) . . . . ?
C1 C2 C3 C4 2.3(7) . . . . ?
C8 C2 C3 C4 -177.4(4) . . . . ?
C1 C2 C3 C9 -175.5(4) . . . . ?
C8 C2 C3 C9 4.7(7) . . . . ?
C2 C3 C4 C5 -2.2(7) . . . . ?
C9 C3 C4 C5 175.6(4) . . . . ?
C2 C3 C4 C10 178.7(4) . . . . ?
C9 C3 C4 C10 -3.5(6) . . . . ?
C3 C4 C5 C6 1.6(7) . . . . ?
C10 C4 C5 C6 -179.3(4) . . . . ?
C3 C4 C5 C11 -177.2(4) . . . . ?
C10 C4 C5 C11 2.0(6) . . . . ?
C2 C1 C6 C5 1.1(7) . . . . ?
C7 C1 C6 C5 -178.1(4) . . . . ?
C2 C1 C6 C12 -179.3(4) . . . . ?
C7 C1 C6 C12 1.5(7) . . . . ?
C4 C5 C6 C1 -1.0(7) . . . . ?
C11 C5 C6 C1 177.7(4) . . . . ?
C4 C5 C6 C12 179.4(4) . . . . ?
C11 C5 C6 C12 -1.9(7) . . . . ?
C13 N1 C7 C1 24.8(7) . . . . ?
C15 N1 C7 C1 -162.7(5) . . . . ?
C6 C1 C7 N1 -89.2(5) . . . . ?
C2 C1 C7 N1 91.5(5) . . . . ?
C16 N3 C9 C3 10.0(8) . . . . ?
C18 N3 C9 C3 -175.4(4) . . . . ?
C2 C3 C9 N3 -84.1(5) . . . . ?
C4 C3 C9 N3 98.1(5) . . . . ?
C19 N5 C11 C5 23.8(7) . . . . ?
C20 N5 C11 C5 -165.7(5) . . . . ?
C6 C5 C11 N5 93.4(5) . . . . ?
C4 C5 C11 N5 -87.9(5) . . . . ?
C14 N2 C13 N1 -0.6(7) . . . . ?
C15 N1 C13 N2 0.3(7) . . . . ?
C7 N1 C13 N2 173.8(5) . . . . ?
C13 N2 C14 C15 0.7(7) . . . . ?
N2 C14 C15 N1 -0.5(7) . . . . ?
C13 N1 C15 C14 0.1(7) . . . . ?
C7 N1 C15 C14 -173.5(5) . . . . ?
C17 N4 C16 N3 0.0(7) . . . . ?
C18 N3 C16 N4 0.1(7) . . . . ?
C9 N3 C16 N4 175.3(5) . . . . ?
C16 N4 C17 C18 -0.1(7) . . . . ?
N4 C17 C18 N3 0.1(6) . . . . ?
C16 N3 C18 C17 -0.1(6) . . . . ?
C9 N3 C18 C17 -175.6(5) . . . . ?
C20 N5 C19 N6 1.1(7) . . . . ?
C11 N5 C19 N6 172.9(5) . . . . ?
C21 N6 C19 N5 -0.7(8) . . . . ?
C19 N5 C20 C21 -1.0(7) . . . . ?
C11 N5 C20 C21 -173.0(5) . . . . ?
N5 C20 C21 N6 0.6(7) . . . . ?
C19 N6 C21 C20 0.1(8) . . . . ?



loop_

_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H

_geom_hbond_atom_site_label_A

_geom_hbond_distance_DH

_geom_hbond_distance_HA

_geom_hbond_distance_DA

_geom_hbond_angle_DHA

_geom_hbond_site_symmetry_A










O14 H1W O29 0.85 1.91 2.726(6) 159.7 .
O14 H2W O12 0.85 2.13 2.905(5) 151.3 .
O14 H2W O9 0.85 2.54 3.121(5) 126.8 .
O28 H3W O20 0.85 2.38 3.131(6) 148.2 2_666
O28 H4W O22 0.85 2.19 2.969(6) 152.6 1_454
O29 H6W O2 0.85 2.12 2.925(6) 158.7 2_766
O29 H7W O19 0.85 2.13 2.930(5) 156.7 2_766
N2 H2 O23 0.86 2.11 2.914(6) 156.5 2_776
N4 H4 O18 0.86 2.09 2.889(6) 155.2 2_776
N6 H6 O20 0.86 2.04 2.875(6) 162.2 1_554



_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.994

_refine_diff_density_max         1.709

_refine_diff_density_min         -1.895

_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_nyy14060304
_database_code_depnum_ccdc_archive 'CCDC 1057376'
_audit_update_record             
;
2015-04-01 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;
_audit_creation_date             2015-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Mo8 O26, Co H4 Mo8 O28, 4.5(H2 O), 2(C21 H27 N6)'
_chemical_formula_sum            'C42 H67 Co Mo16 N12 O58.50'
_chemical_formula_weight         3270.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1N1Cl2Cd1Mo1
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.7586(5)
_cell_length_b                   11.3075(4)
_cell_length_c                   17.9670(9)
_cell_angle_alpha                100.614(4)
_cell_angle_beta                 96.093(4)
_cell_angle_gamma                103.887(4)
_cell_volume                     2059.51(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8209
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.9890
_cell_measurement_theta_min      3.2380
_shelx_estimated_absorpt_T_max   0.708
_shelx_estimated_absorpt_T_min   0.647
_exptl_absorpt_coefficient_mu    2.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91272
_exptl_absorpt_correction_type   multi-scan
_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_absorpt_special_details   ?
_exptl_crystal_density_diffrn    2.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1570
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17103
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.030
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   28.00   53.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323   77.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -45.00   45.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323   77.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   83.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   77.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
  4 omega    4.00   66.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   77.0000    0.0000 62

#__ type_ start__ end____ width___ exp.time_
  5 omega   64.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   -8.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   77.0000  -90.0000 96

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00   80.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104 -178.0000  -30.0000 48
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0364760000
_diffrn_orient_matrix_UB_12      0.0563889000
_diffrn_orient_matrix_UB_13      0.0253626000
_diffrn_orient_matrix_UB_21      0.0503258000
_diffrn_orient_matrix_UB_22      -0.0284449000
_diffrn_orient_matrix_UB_23      0.0083249000
_diffrn_orient_matrix_UB_31      0.0294364000
_diffrn_orient_matrix_UB_32      0.0198305000
_diffrn_orient_matrix_UB_33      -0.0306877000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7032
_reflns_number_total             8405
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8405
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0694
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O30(0.25) H30A(0.25) H30B(0.25)
4.a Riding coordinates:
 O30(H30A,H30B), O29(H29A,H29B)
4.b Free rotating group:
 O28(H28A,H28B)
4.c Rotating group:
 O27(H27A,H27B)
4.d Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B)
4.e Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N6(H6), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21)
4.f Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.27684(4) 0.06557(4) -0.05856(2) 0.02128(10) Uani 1 1 d . . . . .
Mo2 Mo -0.04720(4) 0.27968(3) 0.07440(2) 0.02151(10) Uani 1 1 d . . . . .
Mo3 Mo 0.23105(4) 0.21411(3) 0.13160(2) 0.02094(10) Uani 1 1 d . . . . .
Mo4 Mo -0.07382(4) -0.06612(3) 0.07728(2) 0.01668(9) Uani 1 1 d . . . . .
O1 O -0.3877(3) 0.0995(3) -0.0029(2) 0.0315(8) Uani 1 1 d . . . . .
O2 O -0.3335(3) 0.0787(3) -0.1473(2) 0.0337(8) Uani 1 1 d . . . . .
O3 O -0.1421(3) 0.2186(3) -0.02712(17) 0.0233(7) Uani 1 1 d . . . . .
O4 O 0.0424(3) 0.4228(3) 0.06667(19) 0.0336(8) Uani 1 1 d . . . . .
O5 O -0.1630(3) 0.3079(3) 0.1275(2) 0.0321(8) Uani 1 1 d . . . . .
O6 O -0.1449(3) 0.0547(3) 0.05708(18) 0.0238(7) Uani 1 1 d . . . . .
O7 O 0.0641(3) 0.2364(3) 0.14769(17) 0.0224(7) Uani 1 1 d . . . . .
O8 O 0.3157(3) 0.3581(3) 0.1239(2) 0.0319(8) Uani 1 1 d . . . . .
O9 O 0.3136(3) 0.1106(3) 0.06850(18) 0.0236(7) Uani 1 1 d . . . . .
O10 O 0.2888(3) 0.1987(3) 0.22000(19) 0.0327(8) Uani 1 1 d . . . . .
O11 O 0.0976(3) -0.0033(3) 0.10709(18) 0.0256(8) Uani 1 1 d . . . . .
O12 O -0.1419(3) -0.1263(3) 0.14846(19) 0.0302(8) Uani 1 1 d . . . . .
O13 O -0.1042(3) -0.1868(3) -0.00699(18) 0.0244(7) Uani 1 1 d . . . . .
Mo5 Mo 0.23640(4) 0.52328(3) 0.36446(2) 0.01721(9) Uani 1 1 d . . . . .
Mo6 Mo 0.52785(3) 0.45609(3) 0.40416(2) 0.01359(9) Uani 1 1 d . . . . .
Mo7 Mo 0.53632(4) 0.26159(3) 0.51329(2) 0.01620(9) Uani 1 1 d . . . . .
Mo8 Mo 0.24654(3) 0.33042(3) 0.47728(2) 0.01571(9) Uani 1 1 d . . . . .
Co1 Co 0.0000 0.5000 0.5000 0.01905(19) Uani 1 2 d S T P . .
O14 O 0.1206(3) 0.5593(3) 0.41871(18) 0.0225(7) Uani 1 1 d . . . . .
O15 O 0.1701(3) 0.5088(3) 0.27265(18) 0.0292(8) Uani 1 1 d . . . . .
O16 O 0.3624(3) 0.6814(2) 0.38672(17) 0.0196(7) Uani 1 1 d . . . . .
O17 O 0.4114(3) 0.4669(2) 0.33177(17) 0.0180(7) Uani 1 1 d . . . . .
O18 O 0.6394(3) 0.4044(3) 0.35709(17) 0.0207(7) Uani 1 1 d . . . . .
O19 O 0.6151(3) 0.4716(2) 0.51910(16) 0.0161(6) Uani 1 1 d . . . . .
O20 O 0.4294(3) 0.3007(2) 0.42726(16) 0.0165(6) Uani 1 1 d . . . . .
O21 O 0.6470(3) 0.2178(3) 0.46017(18) 0.0263(8) Uani 1 1 d . . . . .
O22 O 0.4362(3) 0.1257(3) 0.52198(18) 0.0261(8) Uani 1 1 d . . . . .
O23 O 0.3883(3) 0.3649(2) 0.56437(16) 0.0154(6) Uani 1 1 d . . . . .
O24 O 0.1814(3) 0.1751(3) 0.46574(19) 0.0266(8) Uani 1 1 d . . . . .
O25 O 0.1394(3) 0.4002(3) 0.52229(18) 0.0209(7) Uani 1 1 d . . . . .
O26 O 0.2013(3) 0.3530(3) 0.37714(17) 0.0204(7) Uani 1 1 d . . . . .
O27 O -0.1083(3) 0.3471(3) 0.42198(19) 0.0311(8) Uani 1 1 d . . . . .
H27A H -0.1524 0.2959 0.4451 0.047 Uiso 1 1 d GR . . . .
H27B H -0.0581 0.3119 0.3977 0.047 Uiso 1 1 d GR . . . .
O30 O 0.405(3) 0.200(3) 0.9437(19) 0.173(13) Uani 0.25 1 d . U . . .
H30A H 0.4311 0.1307 0.9592 0.260 Uiso 0.25 1 d R . . . .
H30B H 0.3225 0.1716 0.9488 0.260 Uiso 0.25 1 d R . . . .
O29 O 0.0663(6) 0.6876(4) 0.1625(3) 0.101(2) Uani 1 1 d . . . . .
H29A H 0.0903 0.6274 0.1614 0.151 Uiso 1 1 d R . . . .
H29B H 0.0864 0.7063 0.1208 0.151 Uiso 1 1 d R . . . .
O28 O -0.0553(5) 0.2242(5) 0.2885(3) 0.0775(16) Uani 1 1 d . . . . .
H28A H 0.0271 0.2437 0.2966 0.116 Uiso 1 1 d G . . . .
H28B H -0.0818 0.2134 0.2408 0.116 Uiso 1 1 d G . . . .
N1 N 0.3990(4) -0.0106(3) 0.7391(2) 0.0234(9) Uani 1 1 d . . . . .
N2 N 0.3713(4) -0.0755(4) 0.8424(3) 0.0366(11) Uani 1 1 d . . . . .
H2 H 0.3536 -0.0787 0.8877 0.044 Uiso 1 1 calc R . . . .
N3 N -0.0929(4) 0.1237(3) 0.6421(2) 0.0243(9) Uani 1 1 d . . . . .
N4 N -0.1969(5) 0.0053(4) 0.7068(3) 0.0502(13) Uani 1 1 d . . . . .
H4 H -0.2139 -0.0366 0.7416 0.060 Uiso 1 1 calc R . . . .
N5 N 0.3467(4) 0.5056(3) 0.8805(2) 0.0242(9) Uani 1 1 d . . . . .
N6 N 0.2443(5) 0.4763(4) 0.9742(3) 0.0476(13) Uani 1 1 d . . . . .
H6 H 0.1896 0.4427 1.0009 0.057 Uiso 1 1 calc R . . . .
C1 C 0.3389(5) 0.1650(4) 0.6937(3) 0.0226(10) Uani 1 1 d . . . . .
C2 C 0.2136(5) 0.1359(4) 0.6527(3) 0.0230(10) Uani 1 1 d . . . . .
C3 C 0.1434(4) 0.2260(4) 0.6592(3) 0.0226(10) Uani 1 1 d . . . . .
C4 C 0.1953(4) 0.3424(4) 0.7095(3) 0.0224(10) Uani 1 1 d . . . . .
C5 C 0.3202(4) 0.3698(4) 0.7506(2) 0.0200(10) Uani 1 1 d . . . . .
C6 C 0.3935(4) 0.2825(4) 0.7435(3) 0.0229(10) Uani 1 1 d . . . . .
C7 C 0.4172(5) 0.0717(4) 0.6837(3) 0.0316(12) Uani 1 1 d . . . . .
H7A H 0.3926 0.0210 0.6320 0.038 Uiso 1 1 calc R . . . .
H7B H 0.5083 0.1157 0.6902 0.038 Uiso 1 1 calc R . . . .
C8 C 0.1566(5) 0.0080(4) 0.6010(3) 0.0367(13) Uani 1 1 d . . . . .
H8A H 0.1940 0.0036 0.5547 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.0644 -0.0066 0.5886 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.1752 -0.0544 0.6269 0.055 Uiso 1 1 calc GR . . . .
C9 C 0.0132(4) 0.1986(4) 0.6105(3) 0.0283(11) Uani 1 1 d . . . . .
H9A H -0.0057 0.2768 0.6058 0.034 Uiso 1 1 calc R . . . .
H9B H 0.0165 0.1538 0.5595 0.034 Uiso 1 1 calc R . . . .
C10 C 0.1171(5) 0.4371(4) 0.7183(3) 0.0342(13) Uani 1 1 d . . . . .
H10A H 0.1261 0.4817 0.6778 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.1481 0.4948 0.7669 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.0274 0.3951 0.7159 0.051 Uiso 1 1 calc GR . . . .
C11 C 0.3775(5) 0.4987(4) 0.8024(3) 0.0280(11) Uani 1 1 d . . . . .
H11A H 0.4709 0.5210 0.8049 0.034 Uiso 1 1 calc R . . . .
H11B H 0.3446 0.5592 0.7801 0.034 Uiso 1 1 calc R . . . .
C12 C 0.5294(5) 0.3147(5) 0.7885(3) 0.0387(14) Uani 1 1 d . . . . .
H12A H 0.5438 0.2424 0.8051 0.058 Uiso 1 1 calc GR . . . .
H12B H 0.5383 0.3806 0.8325 0.058 Uiso 1 1 calc GR . . . .
H12C H 0.5918 0.3413 0.7565 0.058 Uiso 1 1 calc GR . . . .
C13 C 0.3678(5) 0.0168(5) 0.8082(3) 0.0371(14) Uani 1 1 d . . . . .
H13 H 0.3468 0.0897 0.8291 0.045 Uiso 1 1 calc R . . . .
C14 C 0.4071(6) -0.1646(5) 0.7954(3) 0.0411(15) Uani 1 1 d . . . . .
H14 H 0.4181 -0.2391 0.8062 0.049 Uiso 1 1 calc R . . . .
C15 C 0.4240(5) -0.1254(4) 0.7301(3) 0.0350(13) Uani 1 1 d . . . . .
H15 H 0.4480 -0.1680 0.6870 0.042 Uiso 1 1 calc R . . . .
C16 C -0.0817(6) 0.0739(6) 0.7022(3) 0.0506(17) Uani 1 1 d . . . . .
H16 H -0.0056 0.0852 0.7356 0.061 Uiso 1 1 calc R . . . .
C17 C -0.2844(5) 0.0108(5) 0.6488(3) 0.0399(14) Uani 1 1 d . . . . .
H17 H -0.3725 -0.0295 0.6392 0.048 Uiso 1 1 calc R . . . .
C18 C -0.2207(5) 0.0847(4) 0.6079(3) 0.0341(13) Uani 1 1 d . . . . .
H18 H -0.2559 0.1061 0.5643 0.041 Uiso 1 1 calc R . . . .
C19 C 0.2482(6) 0.4322(5) 0.9022(3) 0.0448(15) Uani 1 1 d . . . . .
H19 H 0.1909 0.3608 0.8712 0.054 Uiso 1 1 calc R . . . .
C20 C 0.4040(5) 0.6029(5) 0.9427(3) 0.0385(14) Uani 1 1 d . . . . .
H20 H 0.4746 0.6697 0.9438 0.046 Uiso 1 1 calc R . . . .
C21 C 0.3404(6) 0.5838(5) 1.0003(3) 0.0438(15) Uani 1 1 d . . . . .
H21 H 0.3580 0.6343 1.0493 0.053 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 O1 1.704(3) . ?
Mo1 O2 1.691(3) . ?
Mo1 O3 1.917(3) . ?
Mo1 O6 2.429(3) . ?
Mo1 O9 1.906(3) 2 ?
Mo1 O11 2.399(3) 2 ?
Mo2 O3 1.910(3) . ?
Mo2 O4 1.711(3) . ?
Mo2 O5 1.702(3) . ?
Mo2 O6 2.455(3) . ?
Mo2 O7 1.895(3) . ?
Mo2 O13 2.448(3) 2 ?
Mo3 O7 1.917(3) . ?
Mo3 O8 1.702(3) . ?
Mo3 O9 1.915(3) . ?
Mo3 O10 1.698(3) . ?
Mo3 O11 2.464(3) . ?
Mo3 O13 2.422(3) 2 ?
Mo4 O6 1.791(3) . ?
Mo4 O11 1.793(3) . ?
Mo4 O12 1.707(3) . ?
Mo4 O13 1.784(3) . ?
O9 Mo1 1.906(3) 2 ?
O11 Mo1 2.399(3) 2 ?
O13 Mo2 2.448(3) 2 ?
O13 Mo3 2.422(3) 2 ?
Mo5 O14 1.739(3) . ?
Mo5 O15 1.689(3) . ?
Mo5 O16 1.911(3) . ?
Mo5 O17 2.229(3) . ?
Mo5 O19 2.476(3) 2_666 ?
Mo5 O26 1.932(3) . ?
Mo6 Mo7 3.2151(5) . ?
Mo6 O17 1.750(3) . ?
Mo6 O18 1.694(3) . ?
Mo6 O19 2.134(3) . ?
Mo6 O19 2.361(3) 2_666 ?
Mo6 O20 1.963(3) . ?
Mo6 O23 1.955(3) 2_666 ?
Mo7 O16 1.911(3) 2_666 ?
Mo7 O19 2.300(3) . ?
Mo7 O20 2.006(3) . ?
Mo7 O21 1.710(3) . ?
Mo7 O22 1.695(3) . ?
Mo7 O23 2.356(3) . ?
Mo8 O19 2.358(3) 2_666 ?
Mo8 O20 2.318(3) . ?
Mo8 O23 1.978(3) . ?
Mo8 O24 1.692(3) . ?
Mo8 O25 1.734(3) . ?
Mo8 O26 1.893(3) . ?
Co1 O14 2.147(3) . ?
Co1 O14 2.147(3) 2_566 ?
Co1 O25 2.129(3) . ?
Co1 O25 2.129(3) 2_566 ?
Co1 O27 2.026(3) . ?
Co1 O27 2.026(3) 2_566 ?
O16 Mo7 1.911(3) 2_666 ?
O19 Mo5 2.476(3) 2_666 ?
O19 Mo6 2.361(3) 2_666 ?
O19 Mo8 2.358(3) 2_666 ?
O23 Mo6 1.955(3) 2_666 ?
O27 H27A 0.8544 . ?
O27 H27B 0.8543 . ?
O30 H30A 0.9665 . ?
O30 H30B 0.8860 . ?
O29 H29A 0.7812 . ?
O29 H29B 0.8503 . ?
O28 H28A 0.8502 . ?
O28 H28B 0.8500 . ?
N1 C7 1.481(6) . ?
N1 C13 1.321(6) . ?
N1 C15 1.372(5) . ?
N2 H2 0.8600 . ?
N2 C13 1.311(6) . ?
N2 C14 1.349(6) . ?
N3 C9 1.481(6) . ?
N3 C16 1.313(6) . ?
N3 C18 1.376(6) . ?
N4 H4 0.8600 . ?
N4 C16 1.315(7) . ?
N4 C17 1.349(7) . ?
N5 C11 1.469(6) . ?
N5 C19 1.322(6) . ?
N5 C20 1.384(6) . ?
N6 H6 0.8600 . ?
N6 C19 1.308(6) . ?
N6 C21 1.360(7) . ?
C1 C2 1.398(6) . ?
C1 C6 1.409(6) . ?
C1 C7 1.498(6) . ?
C2 C3 1.403(6) . ?
C2 C8 1.512(6) . ?
C3 C4 1.401(6) . ?
C3 C9 1.502(6) . ?
C4 C5 1.397(6) . ?
C4 C10 1.510(6) . ?
C5 C6 1.400(6) . ?
C5 C11 1.522(6) . ?
C6 C12 1.520(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.342(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.329(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.321(7) . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O3 100.22(14) . . ?
O1 Mo1 O6 87.81(14) . . ?
O1 Mo1 O9 100.76(14) . 2 ?
O1 Mo1 O11 164.86(14) . 2 ?
O2 Mo1 O1 105.35(17) . . ?
O2 Mo1 O3 99.79(14) . . ?
O2 Mo1 O6 165.87(14) . . ?
O2 Mo1 O9 102.65(14) . 2 ?
O2 Mo1 O11 89.65(14) . 2 ?
O3 Mo1 O6 72.27(11) . . ?
O3 Mo1 O11 78.76(11) . 2 ?
O9 Mo1 O3 143.79(13) 2 . ?
O9 Mo1 O6 79.40(11) 2 . ?
O9 Mo1 O11 73.37(12) 2 2 ?
O11 Mo1 O6 77.46(11) 2 . ?
O3 Mo2 O6 71.75(11) . . ?
O3 Mo2 O13 78.14(12) . 2 ?
O4 Mo2 O3 100.48(14) . . ?
O4 Mo2 O6 164.28(14) . . ?
O4 Mo2 O7 102.36(15) . . ?
O4 Mo2 O13 88.18(14) . 2 ?
O5 Mo2 O3 102.93(15) . . ?
O5 Mo2 O4 105.95(16) . . ?
O5 Mo2 O6 89.30(13) . . ?
O5 Mo2 O7 100.13(15) . . ?
O5 Mo2 O13 165.22(13) . 2 ?
O7 Mo2 O3 141.43(12) . . ?
O7 Mo2 O6 78.09(11) . . ?
O7 Mo2 O13 71.99(12) . 2 ?
O13 Mo2 O6 76.95(10) 2 . ?
O7 Mo3 O11 78.13(11) . . ?
O7 Mo3 O13 72.30(12) . 2 ?
O8 Mo3 O7 103.36(14) . . ?
O8 Mo3 O9 100.57(14) . . ?
O8 Mo3 O11 165.46(14) . . ?
O8 Mo3 O13 89.66(14) . 2 ?
O9 Mo3 O7 142.30(12) . . ?
O9 Mo3 O11 71.69(11) . . ?
O9 Mo3 O13 79.20(12) . 2 ?
O10 Mo3 O7 100.52(15) . . ?
O10 Mo3 O8 105.38(16) . . ?
O10 Mo3 O9 100.68(15) . . ?
O10 Mo3 O11 88.38(13) . . ?
O10 Mo3 O13 164.63(13) . 2 ?
O13 Mo3 O11 76.94(10) 2 . ?
O6 Mo4 O11 109.66(14) . . ?
O12 Mo4 O6 109.28(15) . . ?
O12 Mo4 O11 109.72(15) . . ?
O12 Mo4 O13 109.24(15) . . ?
O13 Mo4 O6 109.27(14) . . ?
O13 Mo4 O11 109.65(14) . . ?
Mo2 O3 Mo1 123.96(16) . . ?
Mo1 O6 Mo2 87.56(10) . . ?
Mo4 O6 Mo1 130.11(15) . . ?
Mo4 O6 Mo2 130.21(15) . . ?
Mo2 O7 Mo3 123.35(16) . . ?
Mo1 O9 Mo3 123.42(16) 2 . ?
Mo1 O11 Mo3 87.56(10) 2 . ?
Mo4 O11 Mo1 130.89(15) . 2 ?
Mo4 O11 Mo3 129.83(15) . . ?
Mo3 O13 Mo2 87.11(10) 2 2 ?
Mo4 O13 Mo2 130.02(15) . 2 ?
Mo4 O13 Mo3 131.10(15) . 2 ?
O14 Mo5 O16 100.52(13) . . ?
O14 Mo5 O17 161.10(12) . . ?
O14 Mo5 O19 91.64(12) . 2_666 ?
O14 Mo5 O26 93.99(13) . . ?
O15 Mo5 O14 104.92(15) . . ?
O15 Mo5 O16 103.20(14) . . ?
O15 Mo5 O17 93.50(13) . . ?
O15 Mo5 O19 163.44(13) . 2_666 ?
O15 Mo5 O26 103.52(14) . . ?
O16 Mo5 O17 78.87(11) . . ?
O16 Mo5 O19 73.56(11) . 2_666 ?
O16 Mo5 O26 145.01(12) . . ?
O17 Mo5 O19 69.95(10) . 2_666 ?
O26 Mo5 O17 77.34(11) . . ?
O26 Mo5 O19 74.37(11) . 2_666 ?
O17 Mo6 Mo7 133.81(9) . . ?
O17 Mo6 O19 156.17(12) . . ?
O17 Mo6 O19 80.78(12) . 2_666 ?
O17 Mo6 O20 97.46(12) . . ?
O17 Mo6 O23 96.10(12) . 2_666 ?
O18 Mo6 Mo7 89.90(10) . . ?
O18 Mo6 O17 104.76(14) . . ?
O18 Mo6 O19 174.46(13) . 2_666 ?
O18 Mo6 O19 99.06(13) . . ?
O18 Mo6 O20 100.67(13) . . ?
O18 Mo6 O23 101.32(13) . 2_666 ?
O19 Mo6 Mo7 86.19(7) 2_666 . ?
O19 Mo6 Mo7 45.60(7) . . ?
O19 Mo6 O19 75.39(11) . 2_666 ?
O20 Mo6 Mo7 36.36(8) . . ?
O20 Mo6 O19 78.41(11) . . ?
O20 Mo6 O19 78.42(10) . 2_666 ?
O23 Mo6 Mo7 124.09(8) 2_666 . ?
O23 Mo6 O19 77.76(10) 2_666 2_666 ?
O23 Mo6 O19 78.49(11) 2_666 . ?
O23 Mo6 O20 150.21(12) 2_666 . ?
O16 Mo7 Mo6 119.41(8) 2_666 . ?
O16 Mo7 O19 77.95(11) 2_666 . ?
O16 Mo7 O20 147.90(11) 2_666 . ?
O16 Mo7 O23 86.06(11) 2_666 . ?
O19 Mo7 Mo6 41.52(7) . . ?
O19 Mo7 O23 71.71(9) . . ?
O20 Mo7 Mo6 35.45(8) . . ?
O20 Mo7 O19 73.68(10) . . ?
O20 Mo7 O23 71.12(11) . . ?
O21 Mo7 Mo6 84.98(10) . . ?
O21 Mo7 O16 101.13(14) . 2_666 ?
O21 Mo7 O19 95.01(13) . . ?
O21 Mo7 O20 96.04(14) . . ?
O21 Mo7 O23 163.44(12) . . ?
O22 Mo7 Mo6 135.58(11) . . ?
O22 Mo7 O16 101.35(14) . 2_666 ?
O22 Mo7 O19 159.79(13) . . ?
O22 Mo7 O20 100.15(13) . . ?
O22 Mo7 O21 104.86(15) . . ?
O22 Mo7 O23 88.08(12) . . ?
O23 Mo7 Mo6 78.51(7) . . ?
O20 Mo8 O19 72.08(9) . 2_666 ?
O23 Mo8 O19 72.79(10) . 2_666 ?
O23 Mo8 O20 72.45(11) . . ?
O24 Mo8 O19 164.31(13) . 2_666 ?
O24 Mo8 O20 92.27(12) . . ?
O24 Mo8 O23 102.05(13) . . ?
O24 Mo8 O25 105.27(14) . . ?
O24 Mo8 O26 101.06(14) . . ?
O25 Mo8 O19 90.30(12) . 2_666 ?
O25 Mo8 O20 162.12(12) . . ?
O25 Mo8 O23 99.93(13) . . ?
O25 Mo8 O26 98.49(13) . . ?
O26 Mo8 O19 78.00(11) . 2_666 ?
O26 Mo8 O20 81.17(11) . . ?
O26 Mo8 O23 145.33(12) . . ?
O14 Co1 O14 180.00(15) . 2_566 ?
O25 Co1 O14 83.26(11) . . ?
O25 Co1 O14 96.74(11) 2_566 . ?
O25 Co1 O14 96.74(11) . 2_566 ?
O25 Co1 O14 83.26(11) 2_566 2_566 ?
O25 Co1 O25 180.0 . 2_566 ?
O27 Co1 O14 92.33(13) . . ?
O27 Co1 O14 87.67(13) 2_566 . ?
O27 Co1 O14 87.67(13) . 2_566 ?
O27 Co1 O14 92.33(13) 2_566 2_566 ?
O27 Co1 O25 89.23(12) . . ?
O27 Co1 O25 89.23(12) 2_566 2_566 ?
O27 Co1 O25 90.77(12) 2_566 . ?
O27 Co1 O25 90.77(12) . 2_566 ?
O27 Co1 O27 180.0 . 2_566 ?
Mo5 O14 Co1 144.24(16) . . ?
Mo7 O16 Mo5 118.22(15) 2_666 . ?
Mo6 O17 Mo5 118.78(15) . . ?
Mo6 O19 Mo5 90.38(10) 2_666 2_666 ?
Mo6 O19 Mo5 164.91(14) . 2_666 ?
Mo6 O19 Mo6 104.61(11) . 2_666 ?
Mo6 O19 Mo7 92.88(10) . . ?
Mo6 O19 Mo8 91.94(10) . 2_666 ?
Mo7 O19 Mo5 86.65(9) . 2_666 ?
Mo7 O19 Mo6 98.10(10) . 2_666 ?
Mo7 O19 Mo8 163.04(13) . 2_666 ?
Mo8 O19 Mo5 84.50(9) 2_666 2_666 ?
Mo8 O19 Mo6 96.39(10) 2_666 2_666 ?
Mo6 O20 Mo7 108.19(13) . . ?
Mo6 O20 Mo8 110.25(12) . . ?
Mo7 O20 Mo8 104.12(12) . . ?
Mo6 O23 Mo7 109.16(12) 2_666 . ?
Mo6 O23 Mo8 110.59(13) 2_666 . ?
Mo8 O23 Mo7 103.68(12) . . ?
Mo8 O25 Co1 140.82(17) . . ?
Mo8 O26 Mo5 116.46(15) . . ?
Co1 O27 H27A 109.4 . . ?
Co1 O27 H27B 109.2 . . ?
H27A O27 H27B 109.1 . . ?
H30A O30 H30B 94.7 . . ?
H29A O29 H29B 100.8 . . ?
H28A O28 H28B 109.5 . . ?
C13 N1 C7 126.7(4) . . ?
C13 N1 C15 107.8(4) . . ?
C15 N1 C7 125.3(4) . . ?
C13 N2 H2 125.4 . . ?
C13 N2 C14 109.2(5) . . ?
C14 N2 H2 125.4 . . ?
C16 N3 C9 127.1(4) . . ?
C16 N3 C18 108.2(4) . . ?
C18 N3 C9 124.4(4) . . ?
C16 N4 H4 125.2 . . ?
C16 N4 C17 109.6(5) . . ?
C17 N4 H4 125.2 . . ?
C19 N5 C11 127.0(4) . . ?
C19 N5 C20 107.0(4) . . ?
C20 N5 C11 125.3(4) . . ?
C19 N6 H6 125.4 . . ?
C19 N6 C21 109.2(5) . . ?
C21 N6 H6 125.4 . . ?
C2 C1 C6 120.6(4) . . ?
C2 C1 C7 119.9(4) . . ?
C6 C1 C7 119.4(4) . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 C8 119.4(4) . . ?
C3 C2 C8 121.0(4) . . ?
C2 C3 C9 119.7(4) . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 C9 119.8(4) . . ?
C3 C4 C10 120.1(4) . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 C10 120.7(4) . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 C11 118.6(4) . . ?
C6 C5 C11 120.1(4) . . ?
C1 C6 C12 120.9(4) . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 C12 120.3(4) . . ?
N1 C7 C1 112.5(4) . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C1 C7 H7A 109.1 . . ?
C1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C3 113.0(4) . . ?
N3 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
C3 C9 H9A 109.0 . . ?
C3 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C5 112.9(4) . . ?
N5 C11 H11A 109.0 . . ?
N5 C11 H11B 109.0 . . ?
C5 C11 H11A 109.0 . . ?
C5 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13 125.6 . . ?
N2 C13 N1 108.9(4) . . ?
N2 C13 H13 125.6 . . ?
N2 C14 H14 126.4 . . ?
C15 C14 N2 107.1(4) . . ?
C15 C14 H14 126.4 . . ?
N1 C15 H15 126.5 . . ?
C14 C15 N1 107.0(5) . . ?
C14 C15 H15 126.5 . . ?
N3 C16 N4 108.1(5) . . ?
N3 C16 H16 125.9 . . ?
N4 C16 H16 125.9 . . ?
N4 C17 H17 126.5 . . ?
C18 C17 N4 107.0(5) . . ?
C18 C17 H17 126.5 . . ?
N3 C18 H18 126.5 . . ?
C17 C18 N3 107.1(5) . . ?
C17 C18 H18 126.5 . . ?
N5 C19 H19 125.5 . . ?
N6 C19 N5 109.0(5) . . ?
N6 C19 H19 125.5 . . ?
N5 C20 H20 126.1 . . ?
C21 C20 N5 107.8(5) . . ?
C21 C20 H20 126.1 . . ?
N6 C21 H21 126.5 . . ?
C20 C21 N6 106.9(5) . . ?
C20 C21 H21 126.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O27 H27A O21 0.85 2.19 2.906(5) 140.8 1_455
O27 H27B O28 0.85 2.04 2.729(6) 137.9 .
O30 H30A O1 0.97 2.13 2.89(3) 134.6 1_656
O30 H30B O9 0.89 2.38 2.80(4) 109.0 1_556
O30 H30B O12 0.89 2.36 2.97(3) 125.9 2_556
O29 H29A O4 0.78 2.51 3.104(6) 133.8 .
O29 H29A O15 0.78 2.78 3.367(6) 134.2 .
O29 H29B O3 0.85 2.10 2.944(6) 171.1 2_565
O28 H28A O26 0.85 2.19 2.926(6) 145.1 .
O28 H28B O5 0.85 2.63 3.380(7) 147.7 .
O28 H28B O7 0.85 2.42 2.967(5) 122.8 .
N4 H4 O10 0.86 2.09 2.886(6) 153.9 2_556
N6 H6 O4 0.86 2.07 2.889(6) 159.3 1_556

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mo2 O7 Mo3 62.8(3) . . . . ?
O4 Mo2 O7 Mo3 -62.2(2) . . . . ?
O5 Mo2 O7 Mo3 -171.16(18) . . . . ?
O6 Mo2 O7 Mo3 101.72(18) . . . . ?
O6 Mo4 O11 Mo1 -125.1(2) . . . 2 ?
O6 Mo4 O11 Mo3 5.4(3) . . . . ?
O6 Mo4 O13 Mo2 125.42(19) . . . 2 ?
O6 Mo4 O13 Mo3 -4.8(2) . . . 2 ?
O11 Mo4 O6 Mo1 124.25(19) . . . . ?
O11 Mo4 O6 Mo2 -5.5(2) . . . . ?
O11 Mo4 O13 Mo2 5.2(2) . . . 2 ?
O11 Mo4 O13 Mo3 -125.0(2) . . . 2 ?
O12 Mo4 O6 Mo1 -115.4(2) . . . . ?
O12 Mo4 O6 Mo2 114.8(2) . . . . ?
O12 Mo4 O11 Mo1 114.9(2) . . . 2 ?
O12 Mo4 O11 Mo3 -114.7(2) . . . . ?
O12 Mo4 O13 Mo2 -115.1(2) . . . 2 ?
O12 Mo4 O13 Mo3 114.7(2) . . . 2 ?
O13 Mo2 O7 Mo3 21.74(15) 2 . . . ?
O13 Mo4 O6 Mo1 4.0(2) . . . . ?
O13 Mo4 O6 Mo2 -125.70(19) . . . . ?
O13 Mo4 O11 Mo1 -5.1(3) . . . 2 ?
O13 Mo4 O11 Mo3 125.3(2) . . . . ?
Mo7 Mo6 O17 Mo5 72.63(17) . . . . ?
O15 Mo5 O14 Co1 121.2(3) . . . . ?
O16 Mo5 O14 Co1 -132.0(3) . . . . ?
O17 Mo5 O14 Co1 -45.6(6) . . . . ?
O18 Mo6 O17 Mo5 177.12(14) . . . . ?
O19 Mo5 O14 Co1 -58.4(3) 2_666 . . . ?
O19 Mo6 O17 Mo5 -2.95(13) 2_666 . . . ?
O19 Mo6 O17 Mo5 -4.2(4) . . . . ?
O19 Mo8 O25 Co1 73.2(2) 2_666 . . . ?
O19 Mo8 O26 Mo5 -23.79(14) 2_666 . . . ?
O20 Mo6 O17 Mo5 73.97(16) . . . . ?
O20 Mo8 O25 Co1 82.8(5) . . . . ?
O20 Mo8 O26 Mo5 -97.21(16) . . . . ?
O23 Mo6 O17 Mo5 -79.45(16) 2_666 . . . ?
O23 Mo8 O25 Co1 145.8(2) . . . . ?
O23 Mo8 O26 Mo5 -56.8(3) . . . . ?
O24 Mo8 O25 Co1 -108.7(3) . . . . ?
O24 Mo8 O26 Mo5 172.20(16) . . . . ?
O25 Mo8 O26 Mo5 64.71(18) . . . . ?
O26 Mo5 O14 Co1 16.0(3) . . . . ?
O26 Mo8 O25 Co1 -4.7(3) . . . . ?
N2 C14 C15 N1 0.7(6) . . . . ?
N4 C17 C18 N3 0.1(6) . . . . ?
N5 C20 C21 N6 -0.3(6) . . . . ?
C1 C2 C3 C4 -3.3(7) . . . . ?
C1 C2 C3 C9 175.1(4) . . . . ?
C2 C1 C6 C5 -0.5(7) . . . . ?
C2 C1 C6 C12 179.7(4) . . . . ?
C2 C1 C7 N1 -90.8(5) . . . . ?
C2 C3 C4 C5 2.8(7) . . . . ?
C2 C3 C4 C10 -177.8(4) . . . . ?
C2 C3 C9 N3 81.8(5) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C3 C4 C5 C11 177.4(4) . . . . ?
C4 C3 C9 N3 -99.8(5) . . . . ?
C4 C5 C6 C1 0.0(7) . . . . ?
C4 C5 C6 C12 179.8(4) . . . . ?
C4 C5 C11 N5 88.9(5) . . . . ?
C6 C1 C2 C3 2.2(7) . . . . ?
C6 C1 C2 C8 -178.6(4) . . . . ?
C6 C1 C7 N1 90.3(5) . . . . ?
C6 C5 C11 N5 -92.6(5) . . . . ?
C7 N1 C13 N2 -174.7(5) . . . . ?
C7 N1 C15 C14 174.3(5) . . . . ?
C7 C1 C2 C3 -176.7(4) . . . . ?
C7 C1 C2 C8 2.5(7) . . . . ?
C7 C1 C6 C5 178.4(4) . . . . ?
C7 C1 C6 C12 -1.4(7) . . . . ?
C8 C2 C3 C4 177.5(4) . . . . ?
C8 C2 C3 C9 -4.1(7) . . . . ?
C9 N3 C16 N4 -174.1(5) . . . . ?
C9 N3 C18 C17 174.3(4) . . . . ?
C9 C3 C4 C5 -175.6(4) . . . . ?
C9 C3 C4 C10 3.7(7) . . . . ?
C10 C4 C5 C6 179.5(4) . . . . ?
C10 C4 C5 C11 -2.0(6) . . . . ?
C11 N5 C19 N6 -172.5(5) . . . . ?
C11 N5 C20 C21 172.1(5) . . . . ?
C11 C5 C6 C1 -178.5(4) . . . . ?
C11 C5 C6 C12 1.3(6) . . . . ?
C13 N1 C7 C1 -27.7(7) . . . . ?
C13 N1 C15 C14 -0.2(6) . . . . ?
C13 N2 C14 C15 -0.9(7) . . . . ?
C14 N2 C13 N1 0.8(6) . . . . ?
C15 N1 C7 C1 158.9(4) . . . . ?
C15 N1 C13 N2 -0.4(6) . . . . ?
C16 N3 C9 C3 -5.6(7) . . . . ?
C16 N3 C18 C17 -0.2(6) . . . . ?
C16 N4 C17 C18 -0.1(7) . . . . ?
C17 N4 C16 N3 0.0(7) . . . . ?
C18 N3 C9 C3 -179.0(4) . . . . ?
C18 N3 C16 N4 0.1(7) . . . . ?
C19 N5 C11 C5 -23.3(7) . . . . ?
C19 N5 C20 C21 1.4(6) . . . . ?
C19 N6 C21 C20 -1.0(7) . . . . ?
C20 N5 C11 C5 167.8(4) . . . . ?
C20 N5 C19 N6 -2.0(6) . . . . ?
C21 N6 C19 N5 1.9(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
