# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1433242'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H58 Cu3 Mo8 N12 O50'
_chemical_formula_weight         2561.20

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'
Cu Cu 0.3201 1.2651 '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'

_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                   10.8729(4)
_cell_length_b                   13.4826(5)
_cell_length_c                   14.3867(5)
_cell_angle_alpha                87.7150(10)
_cell_angle_beta                 69.1130(10)
_cell_angle_gamma                72.4450(10)
_cell_volume                     1873.23(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      25.00

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1253
_exptl_absorpt_coefficient_mu    2.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5340
_exptl_absorpt_correction_T_max  0.6884
_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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10844
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6569
_reflns_number_gt                5689
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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)+(0.0385P)²+3.1295P] 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         6569
_refine_ls_number_parameters     547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Mo1 Mo 0.03906(3) -1.17724(2) 0.87652(2) 0.02240(9) Uani 1 1 d . . .
Cu1 Cu 0.00474(4) -0.21424(3) 0.62736(4) 0.02037(11) Uani 1 1 d . . .
O1 O 0.1874(3) -0.31450(18) 0.61405(19) 0.0204(5) Uani 1 1 d . . .
N1 N -0.0495(3) -0.3427(2) 0.6333(2) 0.0198(7) Uani 1 1 d . . .
O1W O 0.4950(3) -0.6723(2) 0.4560(2) 0.0431(8) Uani 1 1 d . . .
C1 C 0.4438(5) -0.8716(4) 0.8162(5) 0.0509(14) Uani 1 1 d . . .
H1A H 0.5041 -0.9256 0.8357 0.061 Uiso 1 1 calc R . .
Mo2 Mo 0.10732(3) -0.96221(2) 0.88822(2) 0.01987(9) Uani 1 1 d . . .
Cu2 Cu 0.5000 -0.5000 0.5000 0.02078(15) Uani 1 2 d S . .
O2 O 0.2988(3) -0.48458(19) 0.5689(2) 0.0238(6) Uani 1 1 d . . .
N2 N 0.5234(3) -0.5508(2) 0.6282(2) 0.0224(7) Uani 1 1 d . . .
C2 C 0.3596(6) -0.7876(4) 0.8812(5) 0.0562(14) Uani 1 1 d . . .
H2A H 0.3616 -0.7846 0.9451 0.067 Uiso 1 1 calc R . .
O2W O 0.4873(4) -1.2413(3) 0.7310(3) 0.0574(10) Uani 1 1 d . . .
Mo3 Mo -0.23771(3) -0.95702(3) 0.94341(2) 0.02234(9) Uani 1 1 d . . .
O3 O 0.9003(3) -0.7558(2) 0.5467(2) 0.0281(6) Uani 1 1 d . . .
N3 N 0.1781(4) -0.6292(3) 0.7287(3) 0.0330(8) Uani 1 1 d . . .
H3B H 0.1318 -0.5767 0.7720 0.040 Uiso 1 1 calc R . .
C3 C 0.2710(5) -0.7067(4) 0.8524(4) 0.0471(12) Uani 1 1 d . . .
H3A H 0.2121 -0.6491 0.8965 0.057 Uiso 1 1 calc R . .
O3W O 0.5552(4) -1.0716(3) 0.6157(3) 0.0637(11) Uani 1 1 d . . .
Mo4 Mo 0.16742(4) -1.26213(3) 1.04648(3) 0.02998(10) Uani 1 1 d . . .
O4 O 0.7328(3) -0.9456(2) 0.6268(2) 0.0326(7) Uani 1 1 d . . .
N4 N 0.4411(4) -0.8773(3) 0.7247(4) 0.0494(11) Uani 1 1 d . . .
C4 C 0.2717(4) -0.7130(3) 0.7561(3) 0.0323(10) Uani 1 1 d . . .
O4W O -0.6522(4) -0.7767(3) 1.1453(3) 0.0707(12) Uani 1 1 d . . .
O5 O 0.8284(3) -1.11470(19) 0.6369(2) 0.0252(6) Uani 1 1 d . . .
N5 N 0.7636(3) -0.7639(2) 0.7051(2) 0.0220(7) Uani 1 1 d . . .
H5B H 0.7586 -0.7961 0.7585 0.026 Uiso 1 1 calc R . .
C5 C 0.3580(5) -0.7993(4) 0.6930(4) 0.0426(12) Uani 1 1 d . . .
H5A H 0.3592 -0.8039 0.6283 0.051 Uiso 1 1 calc R . .
O5W O 0.0340(5) -0.4630(3) 0.8808(4) 0.0870(15) Uani 1 1 d . . .
O6 O 0.2122(3) -0.6887(2) 0.5734(2) 0.0368(7) Uani 1 1 d . . .
N6 N 1.0628(3) -1.0893(2) 0.6231(2) 0.0182(6) Uani 1 1 d . . .
C6 C 0.1538(4) -0.6226(3) 0.6438(3) 0.0286(9) Uani 1 1 d . . .
O6W O 0.2553(7) -1.5835(4) 1.0629(5) 0.115(2) Uani 1 1 d . . .
O7 O 0.1063(3) -1.09362(19) 0.98079(18) 0.0205(5) Uani 1 1 d . . .
C7 C 0.0387(4) -0.5270(3) 0.6419(3) 0.0250(8) Uani 1 1 d . . .
O8 O -0.2152(3) -0.8323(2) 0.8831(2) 0.0289(6) Uani 1 1 d . . .
C8 C -0.0899(5) -0.5357(3) 0.6540(4) 0.0386(11) Uani 1 1 d . . .
H8A H -0.1056 -0.6001 0.6634 0.046 Uiso 1 1 calc R . .
O9 O -0.3913(3) -0.9102(3) 1.0396(2) 0.0414(8) Uani 1 1 d . . .
C9 C -0.1947(5) -0.4478(3) 0.6519(4) 0.0413(12) Uani 1 1 d . . .
H9A H -0.2799 -0.4531 0.6563 0.050 Uiso 1 1 calc R . .
O10 O -0.0028(3) -1.0277(2) 0.84619(18) 0.0221(6) Uani 1 1 d . . .
C10 C -0.1717(4) -0.3522(3) 0.6432(3) 0.0279(9) Uani 1 1 d . . .
H10A H -0.2435 -0.2928 0.6444 0.033 Uiso 1 1 calc R . .
O11 O -0.0468(3) -1.1619(2) 1.1497(2) 0.0287(6) Uani 1 1 d . . .
C11 C 0.0559(4) -0.4295(3) 0.6292(3) 0.0180(7) Uani 1 1 d . . .
O12 O 0.2027(3) -1.2187(2) 0.7914(2) 0.0321(7) Uani 1 1 d . . .
C12 C 0.1913(4) -0.4077(3) 0.6036(3) 0.0176(7) Uani 1 1 d . . .
O13 O 0.2658(3) -1.0162(2) 0.8011(2) 0.0329(7) Uani 1 1 d . . .
C13 C 0.4468(4) -0.4950(3) 0.7152(3) 0.0283(9) Uani 1 1 d . . .
H13A H 0.3780 -0.4333 0.7169 0.034 Uiso 1 1 calc R . .
O14 O -0.2752(3) -1.0119(2) 0.8572(2) 0.0380(7) Uani 1 1 d . . .
C14 C 0.4667(4) -0.5262(3) 0.8027(3) 0.0344(10) Uani 1 1 d . . .
H14A H 0.4103 -0.4868 0.8626 0.041 Uiso 1 1 calc R . .
O15 O -0.1568(3) -1.0819(2) 1.00503(18) 0.0213(5) Uani 1 1 d . . .
C15 C 0.5709(4) -0.6163(3) 0.8006(3) 0.0307(9) Uani 1 1 d . . .
H15A H 0.5856 -0.6384 0.8589 0.037 Uiso 1 1 calc R . .
O16 O -0.0583(3) -1.2159(2) 0.8234(2) 0.0313(7) Uani 1 1 d . . .
C16 C 0.6530(4) -0.6731(3) 0.7099(3) 0.0205(8) Uani 1 1 d . . .
O17 O 0.0526(3) -1.2747(2) 0.9741(2) 0.0287(6) Uani 1 1 d . . .
C17 C 0.6228(4) -0.6396(3) 0.6261(3) 0.0215(8) Uani 1 1 d . . .
H17A H 0.6732 -0.6801 0.5660 0.026 Uiso 1 1 calc R . .
O18 O 0.3242(3) -1.3072(3) 0.9534(3) 0.0477(9) Uani 1 1 d . . .
C18 C 0.8753(4) -0.8030(3) 0.6227(3) 0.0186(8) Uani 1 1 d . . .
O19 O 0.1597(4) -1.3602(2) 1.1248(3) 0.0520(9) Uani 1 1 d . . .
C19 C 0.9811(4) -0.9037(3) 0.6256(3) 0.0183(7) Uani 1 1 d . . .
C20 C 0.9595(4) -1.0007(3) 0.6304(3) 0.0176(7) Uani 1 1 d . . .
C21 C 0.8277(4) -1.0190(3) 0.6328(3) 0.0206(8) Uani 1 1 d . . .
C22 C 1.1886(4) -1.0852(3) 0.6101(3) 0.0216(8) Uani 1 1 d . . .
H22A H 1.2585 -1.1470 0.6058 0.026 Uiso 1 1 calc R . .
C23 C 1.2185(4) -0.9924(3) 0.6028(3) 0.0238(8) Uani 1 1 d . . .
H23A H 1.3075 -0.9913 0.5926 0.029 Uiso 1 1 calc R . .
C24 C 1.1127(4) -0.9001(3) 0.6109(3) 0.0246(8) Uani 1 1 d . . .
H24A H 1.1303 -0.8364 0.6066 0.030 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 O12 1.697(3) . ?
Mo1 O16 1.708(3) . ?
Mo1 O17 1.899(3) . ?
Mo1 O10 1.995(3) . ?
Mo1 O15 2.310(3) . ?
Mo1 O7 2.338(2) . ?
Cu1 O5 1.942(3) 1_465 ?
Cu1 N6 1.961(3) 1_465 ?
Cu1 N1 1.981(3) . ?
Cu1 O1 1.984(2) . ?
Cu1 O3 2.342(3) 2_646 ?
O1 C12 1.257(4) . ?
N1 C10 1.329(5) . ?
N1 C11 1.355(4) . ?
C1 N4 1.333(7) . ?
C1 C2 1.357(8) . ?
Mo2 O13 1.687(3) . ?
Mo2 O11 1.747(3) 2_537 ?
Mo2 O10 1.943(3) . ?
Mo2 O15 1.964(2) 2_537 ?
Mo2 O7 2.174(2) . ?
Mo2 O7 2.334(2) 2_537 ?
Cu2 O2 2.002(2) 2_646 ?
Cu2 O2 2.002(2) . ?
Cu2 N2 2.016(3) 2_646 ?
Cu2 N2 2.016(3) . ?
O2 C12 1.259(4) . ?
N2 C13 1.335(5) . ?
N2 C17 1.341(5) . ?
C2 C3 1.380(7) . ?
Mo3 O14 1.694(3) . ?
Mo3 O9 1.699(3) . ?
Mo3 O8 1.903(3) . ?
Mo3 O15 1.985(3) . ?
Mo3 O7 2.336(2) 2_537 ?
Mo3 O10 2.341(3) . ?
O3 C18 1.229(4) . ?
O3 Cu1 2.342(3) 2_646 ?
N3 C6 1.333(6) . ?
N3 C4 1.422(5) . ?
C3 C4 1.388(7) . ?
Mo4 O18 1.698(3) . ?
Mo4 O19 1.705(3) . ?
Mo4 O17 1.934(3) . ?
Mo4 O8 1.948(3) 2_537 ?
Mo4 O11 2.291(3) . ?
Mo4 O7 2.421(2) . ?
O4 C21 1.222(4) . ?
N4 C5 1.347(6) . ?
C4 C5 1.370(7) . ?
O5 C21 1.287(4) . ?
O5 Cu1 1.942(3) 1_645 ?
N5 C18 1.340(5) . ?
N5 C16 1.417(5) . ?
O6 C6 1.222(5) . ?
N6 C22 1.330(5) . ?
N6 C20 1.348(4) . ?
N6 Cu1 1.961(3) 1_645 ?
C6 C7 1.509(5) . ?
O7 Mo2 2.334(2) 2_537 ?
O7 Mo3 2.336(2) 2_537 ?
C7 C11 1.379(5) . ?
C7 C8 1.387(6) . ?
O8 Mo4 1.948(3) 2_537 ?
C8 C9 1.382(6) . ?
C9 C10 1.378(6) . ?
O11 Mo2 1.746(3) 2_537 ?
C11 C12 1.502(5) . ?
C13 C14 1.380(6) . ?
C14 C15 1.381(6) . ?
O15 Mo2 1.964(2) 2_537 ?
C15 C16 1.387(5) . ?
C16 C17 1.385(5) . ?
C18 C19 1.503(5) . ?
C19 C24 1.386(5) . ?
C19 C20 1.391(5) . ?
C20 C21 1.515(5) . ?
C22 C23 1.377(5) . ?
C23 C24 1.391(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Mo1 O16 104.75(14) . . ?
O12 Mo1 O17 100.61(13) . . ?
O16 Mo1 O17 102.60(13) . . ?
O12 Mo1 O10 96.98(13) . . ?
O16 Mo1 O10 99.63(12) . . ?
O17 Mo1 O10 146.95(11) . . ?
O12 Mo1 O15 161.85(12) . . ?
O16 Mo1 O15 91.43(11) . . ?
O17 Mo1 O15 83.45(11) . . ?
O10 Mo1 O15 71.79(10) . . ?
O12 Mo1 O7 92.04(11) . . ?
O16 Mo1 O7 162.66(12) . . ?
O17 Mo1 O7 78.02(10) . . ?
O10 Mo1 O7 73.58(9) . . ?
O15 Mo1 O7 71.34(9) . . ?
O5 Cu1 N6 83.93(11) 1_465 1_465 ?
O5 Cu1 N1 97.64(11) 1_465 . ?
N6 Cu1 N1 178.26(13) 1_465 . ?
O5 Cu1 O1 178.41(12) 1_465 . ?
N6 Cu1 O1 95.25(11) 1_465 . ?
N1 Cu1 O1 83.19(11) . . ?
O5 Cu1 O3 97.42(11) 1_465 2_646 ?
N6 Cu1 O3 92.23(11) 1_465 2_646 ?
N1 Cu1 O3 88.31(11) . 2_646 ?
O1 Cu1 O3 81.24(10) . 2_646 ?
C12 O1 Cu1 112.4(2) . . ?
C10 N1 C11 119.2(3) . . ?
C10 N1 Cu1 128.9(3) . . ?
C11 N1 Cu1 111.9(2) . . ?
N4 C1 C2 120.6(5) . . ?
O13 Mo2 O11 105.01(14) . 2_537 ?
O13 Mo2 O10 101.15(13) . . ?
O11 Mo2 O10 97.36(12) 2_537 . ?
O13 Mo2 O15 100.63(12) . 2_537 ?
O11 Mo2 O15 97.01(12) 2_537 2_537 ?
O10 Mo2 O15 149.74(11) . 2_537 ?
O13 Mo2 O7 96.97(12) . . ?
O11 Mo2 O7 158.02(12) 2_537 . ?
O10 Mo2 O7 78.46(10) . . ?
O15 Mo2 O7 78.27(10) 2_537 . ?
O13 Mo2 O7 172.84(12) . 2_537 ?
O11 Mo2 O7 82.13(11) 2_537 2_537 ?
O10 Mo2 O7 78.11(10) . 2_537 ?
O15 Mo2 O7 77.67(9) 2_537 2_537 ?
O7 Mo2 O7 75.88(10) . 2_537 ?
O2 Cu2 O2 180.0 2_646 . ?
O2 Cu2 N2 86.64(12) 2_646 2_646 ?
O2 Cu2 N2 93.36(12) . 2_646 ?
O2 Cu2 N2 93.36(12) 2_646 . ?
O2 Cu2 N2 86.64(12) . . ?
N2 Cu2 N2 180.0 2_646 . ?
C12 O2 Cu2 134.0(2) . . ?
C13 N2 C17 118.8(3) . . ?
C13 N2 Cu2 121.3(3) . . ?
C17 N2 Cu2 119.8(3) . . ?
C1 C2 C3 120.0(5) . . ?
O14 Mo3 O9 104.95(16) . . ?
O14 Mo3 O8 100.16(14) . . ?
O9 Mo3 O8 101.42(14) . . ?
O14 Mo3 O15 101.35(13) . . ?
O9 Mo3 O15 97.74(13) . . ?
O8 Mo3 O15 146.28(11) . . ?
O14 Mo3 O7 159.25(13) . 2_537 ?
O9 Mo3 O7 95.75(13) . 2_537 ?
O8 Mo3 O7 76.62(10) . 2_537 ?
O15 Mo3 O7 74.05(9) . 2_537 ?
O14 Mo3 O10 88.43(12) . . ?
O9 Mo3 O10 164.39(13) . . ?
O8 Mo3 O10 83.70(11) . . ?
O15 Mo3 O10 71.29(9) . . ?
O7 Mo3 O10 70.89(9) 2_537 . ?
C18 O3 Cu1 141.0(2) . 2_646 ?
C6 N3 C4 127.6(4) . . ?
C2 C3 C4 118.6(5) . . ?
O18 Mo4 O19 104.91(18) . . ?
O18 Mo4 O17 98.62(14) . . ?
O19 Mo4 O17 103.39(14) . . ?
O18 Mo4 O8 97.13(14) . 2_537 ?
O19 Mo4 O8 101.17(14) . 2_537 ?
O17 Mo4 O8 146.17(11) . 2_537 ?
O18 Mo4 O11 164.73(14) . . ?
O19 Mo4 O11 90.31(15) . . ?
O17 Mo4 O11 78.55(11) . . ?
O8 Mo4 O11 78.42(11) 2_537 . ?
O18 Mo4 O7 94.39(13) . . ?
O19 Mo4 O7 160.58(15) . . ?
O17 Mo4 O7 75.33(10) . . ?
O8 Mo4 O7 73.77(10) 2_537 . ?
O11 Mo4 O7 70.36(9) . . ?
C1 N4 C5 121.3(5) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 N3 122.9(4) . . ?
C3 C4 N3 117.5(4) . . ?
C21 O5 Cu1 114.4(2) . 1_645 ?
C18 N5 C16 124.3(3) . . ?
N4 C5 C4 119.9(5) . . ?
C22 N6 C20 120.0(3) . . ?
C22 N6 Cu1 127.5(2) . 1_645 ?
C20 N6 Cu1 112.4(2) . 1_645 ?
O6 C6 N3 125.1(4) . . ?
O6 C6 C7 120.5(4) . . ?
N3 C6 C7 114.3(4) . . ?
Mo2 O7 Mo2 104.12(10) . 2_537 ?
Mo2 O7 Mo3 91.05(9) . 2_537 ?
Mo2 O7 Mo3 98.04(9) 2_537 2_537 ?
Mo2 O7 Mo1 91.21(9) . . ?
Mo2 O7 Mo1 97.73(9) 2_537 . ?
Mo3 O7 Mo1 163.01(12) 2_537 . ?
Mo2 O7 Mo4 163.74(12) . . ?
Mo2 O7 Mo4 92.12(9) 2_537 . ?
Mo3 O7 Mo4 87.42(8) 2_537 . ?
Mo1 O7 Mo4 85.70(8) . . ?
C11 C7 C8 117.9(4) . . ?
C11 C7 C6 122.3(3) . . ?
C8 C7 C6 119.8(3) . . ?
Mo3 O8 Mo4 117.25(13) . 2_537 ?
C9 C8 C7 119.4(4) . . ?
C10 C9 C8 119.4(4) . . ?
Mo2 O10 Mo1 110.01(12) . . ?
Mo2 O10 Mo3 110.44(11) . . ?
Mo1 O10 Mo3 103.07(11) . . ?
N1 C10 C9 121.6(4) . . ?
Mo2 O11 Mo4 115.38(13) 2_537 . ?
N1 C11 C7 122.3(3) . . ?
N1 C11 C12 112.6(3) . . ?
C7 C11 C12 125.0(3) . . ?
O1 C12 O2 126.1(3) . . ?
O1 C12 C11 117.6(3) . . ?
O2 C12 C11 116.2(3) . . ?
N2 C13 C14 121.9(4) . . ?
C13 C14 C15 119.6(4) . . ?
Mo2 O15 Mo3 109.28(12) 2_537 . ?
Mo2 O15 Mo1 110.59(11) 2_537 . ?
Mo3 O15 Mo1 104.50(11) . . ?
C14 C15 C16 118.7(4) . . ?
C17 C16 C15 118.4(3) . . ?
C17 C16 N5 121.7(3) . . ?
C15 C16 N5 119.9(3) . . ?
Mo1 O17 Mo4 115.30(14) . . ?
N2 C17 C16 122.5(3) . . ?
O3 C18 N5 122.6(3) . . ?
O3 C18 C19 118.2(3) . . ?
N5 C18 C19 119.0(3) . . ?
C24 C19 C20 118.4(3) . . ?
C24 C19 C18 117.1(3) . . ?
C20 C19 C18 124.1(3) . . ?
N6 C20 C19 121.2(3) . . ?
N6 C20 C21 113.6(3) . . ?
C19 C20 C21 124.8(3) . . ?
O4 C21 O5 124.9(3) . . ?
O4 C21 C20 119.6(3) . . ?
O5 C21 C20 115.4(3) . . ?
N6 C22 C23 122.1(3) . . ?
C22 C23 C24 118.5(3) . . ?
C19 C24 C23 119.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.075
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1433243'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H10 Cu Mo4 N3 O17'
_chemical_formula_weight         915.53

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'
Cu Cu 0.3201 1.2651 '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'

_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                   9.9421(5)
_cell_length_b                   10.2311(5)
_cell_length_c                   11.0928(5)
_cell_angle_alpha                84.3530(10)
_cell_angle_beta                 89.5740(10)
_cell_angle_gamma                88.0180(10)
_cell_volume                     1122.19(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      25.00

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PURPLE
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    3.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4278
_exptl_absorpt_correction_T_max  0.6288
_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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6464
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3940
_reflns_number_gt                3528
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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)+(0.0299P)²+2.7269P] 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         3940
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.76906(3) -0.01938(3) 0.72357(3) 0.01908(10) Uani 1 1 d . . .
Cu1 Cu -1.0000 0.0000 1.0000 0.02406(17) Uani 1 2 d S . .
O1 O -0.8587(3) 0.0572(3) 0.8290(3) 0.0290(7) Uani 1 1 d . . .
N1 N -0.4893(4) 0.1828(3) 0.9296(3) 0.0215(8) Uani 1 1 d . . .
C1 C 0.0349(6) 0.5345(6) 0.7130(6) 0.0593(18) Uani 1 1 d . . .
H1A H -0.0127 0.5824 0.7673 0.071 Uiso 1 1 calc R . .
O1W O -1.0643(3) -0.1491(3) 0.9183(3) 0.0341(8) Uani 1 1 d . . .
Mo2 Mo -0.51025(3) 0.14607(3) 0.57640(3) 0.01544(9) Uani 1 1 d . . .
O2 O -0.6036(3) -0.0799(3) 0.8056(2) 0.0211(6) Uani 1 1 d . . .
C2 C 0.1791(5) 0.4004(5) 0.5532(6) 0.0478(14) Uani 1 1 d . . .
H2A H 0.2282 0.3554 0.4977 0.057 Uiso 1 1 calc R . .
Cu2 Cu -0.5000 0.0000 1.0000 0.02459(18) Uani 1 2 d S . .
O3 O -0.8441(3) 0.0589(3) 0.5750(2) 0.0215(6) Uani 1 1 d . . .
C3 C -0.0090(5) 0.4169(5) 0.6881(5) 0.0435(13) Uani 1 1 d . . .
N3 N -0.1303(5) 0.3640(4) 0.7345(5) 0.0478(12) Uani 1 1 d . . .
H3A H -0.1684 0.3084 0.6937 0.057 Uiso 1 1 calc R . .
Mo3 Mo -0.77539(3) 0.00653(4) 0.42694(3) 0.01996(10) Uani 1 1 d . . .
Mo4 Mo -0.51953(4) 0.17932(3) 0.28556(3) 0.01801(10) Uani 1 1 d . . .
O4 O -0.6407(3) 0.2280(3) 0.1826(3) 0.0284(7) Uani 1 1 d . . .
C4 C -0.1915(6) 0.3941(5) 0.8387(5) 0.0434(13) Uani 1 1 d . . .
N4 N 0.1474(5) 0.5831(5) 0.6597(5) 0.0580(14) Uani 1 1 d . . .
O5 O -0.4305(3) 0.3162(3) 0.2984(3) 0.0288(7) Uani 1 1 d . . .
C5 C 0.2191(6) 0.5199(6) 0.5828(6) 0.0522(16) Uani 1 1 d . . .
H5A H 0.2968 0.5560 0.5486 0.063 Uiso 1 1 calc R . .
O6 O -0.3939(3) 0.0613(3) 0.4390(2) 0.0172(6) Uani 1 1 d . . .
C6 C 0.0633(5) 0.3471(5) 0.6075(5) 0.0424(13) Uani 1 1 d . . .
H6A H 0.0352 0.2655 0.5896 0.051 Uiso 1 1 calc R . .
C7 C -0.3311(5) 0.3433(4) 0.8613(4) 0.0310(10) Uani 1 1 d . . .
O7 O -0.8376(3) -0.1707(3) 0.7272(3) 0.0333(8) Uani 1 1 d . . .
O8 O -0.8669(3) 0.1065(4) 0.3248(3) 0.0368(8) Uani 1 1 d . . .
C8 C -0.4352(6) 0.4361(5) 0.8448(5) 0.0436(13) Uani 1 1 d . . .
H8A H -0.4173 0.5227 0.8175 0.052 Uiso 1 1 calc R . .
O9 O -0.4338(3) 0.2905(3) 0.5779(3) 0.0273(7) Uani 1 1 d . . .
C9 C -0.5664(5) 0.3998(5) 0.8691(5) 0.0406(13) Uani 1 1 d . . .
H9A H -0.6375 0.4610 0.8570 0.049 Uiso 1 1 calc R . .
O10 O -0.8372(3) -0.1458(3) 0.4236(3) 0.0369(8) Uani 1 1 d . . .
C10 C -0.5894(5) 0.2713(5) 0.9114(4) 0.0304(10) Uani 1 1 d . . .
H10A H -0.6772 0.2462 0.9276 0.036 Uiso 1 1 calc R . .
O11 O -0.6385(3) 0.1525(3) 0.6845(2) 0.0204(6) Uani 1 1 d . . .
C11 C -0.3609(4) 0.2163(4) 0.9038(4) 0.0238(9) Uani 1 1 d . . .
O12 O -0.6121(3) -0.0264(3) 0.3265(2) 0.0186(6) Uani 1 1 d . . .
C12 C -0.2618(4) 0.1033(4) 0.9308(4) 0.0219(9) Uani 1 1 d . . .
O13 O -0.6283(3) 0.1813(3) 0.4366(2) 0.0183(6) Uani 1 1 d . . .
O15 O -0.1468(5) 0.4685(5) 0.9034(5) 0.0735(14) Uani 1 1 d . . .
O18 O -0.3095(3) -0.0075(3) 0.9596(3) 0.0235(6) Uani 1 1 d . . .
O21 O -0.1384(3) 0.1264(3) 0.9250(3) 0.0296(7) Uani 1 1 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 1.701(3) . ?
Mo1 O7 1.710(3) . ?
Mo1 O3 1.906(3) . ?
Mo1 O2 1.939(3) . ?
Mo1 O11 2.228(3) . ?
Mo1 O6 2.474(3) 2_456 ?
Cu1 O1W 1.976(3) 2_357 ?
Cu1 O1W 1.976(3) . ?
Cu1 O21 1.985(3) 2_457 ?
Cu1 O21 1.985(3) 1_455 ?
Cu1 O1 2.390(3) . ?
Cu1 O1 2.390(3) 2_357 ?
N1 C10 1.325(6) . ?
N1 C11 1.354(6) . ?
N1 Cu2 1.961(3) . ?
C1 C3 1.348(8) . ?
C1 N4 1.349(7) . ?
Mo2 O9 1.687(3) . ?
Mo2 O11 1.747(3) . ?
Mo2 O12 1.948(3) 2_456 ?
Mo2 O13 1.950(3) . ?
Mo2 O6 2.140(3) . ?
Mo2 O6 2.378(3) 2_456 ?
Mo2 Mo3 3.1948(5) 2_456 ?
Mo2 Mo4 3.2123(5) . ?
O2 Mo4 1.911(3) 2_456 ?
C2 C5 1.369(8) . ?
C2 C6 1.398(7) . ?
Cu2 O18 1.943(3) . ?
Cu2 O18 1.943(3) 2_457 ?
Cu2 N1 1.961(3) 2_457 ?
O3 Mo3 1.893(3) . ?
C3 C6 1.381(8) . ?
C3 N3 1.411(7) . ?
N3 C4 1.359(7) . ?
Mo3 O8 1.697(3) . ?
Mo3 O10 1.699(3) . ?
Mo3 O12 1.999(3) . ?
Mo3 O6 2.298(3) 2_456 ?
Mo3 O13 2.360(3) . ?
Mo3 Mo2 3.1948(5) 2_456 ?
Mo4 O4 1.694(3) . ?
Mo4 O5 1.700(3) . ?
Mo4 O2 1.911(3) 2_456 ?
Mo4 O13 1.988(3) . ?
Mo4 O12 2.328(3) . ?
Mo4 O6 2.332(3) . ?
C4 O15 1.195(7) . ?
C4 C7 1.509(7) . ?
N4 C5 1.312(8) . ?
O6 Mo3 2.298(3) 2_456 ?
O6 Mo2 2.378(3) 2_456 ?
O6 Mo1 2.474(3) 2_456 ?
C7 C11 1.380(6) . ?
C7 C8 1.380(7) . ?
C8 C9 1.386(8) . ?
C9 C10 1.378(7) . ?
C11 C12 1.501(6) . ?
O12 Mo2 1.948(3) 2_456 ?
C12 O18 1.256(5) . ?
C12 O21 1.257(5) . ?
O21 Cu1 1.985(3) 1_655 ?

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 O7 104.16(16) . . ?
O1 Mo1 O3 102.66(13) . . ?
O7 Mo1 O3 99.09(14) . . ?
O1 Mo1 O2 104.32(13) . . ?
O7 Mo1 O2 95.96(14) . . ?
O3 Mo1 O2 144.69(12) . . ?
O1 Mo1 O11 91.84(13) . . ?
O7 Mo1 O11 163.87(14) . . ?
O3 Mo1 O11 78.99(11) . . ?
O2 Mo1 O11 77.80(11) . . ?
O1 Mo1 O6 161.66(12) . 2_456 ?
O7 Mo1 O6 94.14(13) . 2_456 ?
O3 Mo1 O6 72.82(10) . 2_456 ?
O2 Mo1 O6 74.38(10) . 2_456 ?
O11 Mo1 O6 69.92(9) . 2_456 ?
O1W Cu1 O1W 179.999(2) 2_357 . ?
O1W Cu1 O21 93.99(13) 2_357 2_457 ?
O1W Cu1 O21 86.01(13) . 2_457 ?
O1W Cu1 O21 86.01(13) 2_357 1_455 ?
O1W Cu1 O21 93.99(13) . 1_455 ?
O21 Cu1 O21 179.998(1) 2_457 1_455 ?
O1W Cu1 O1 90.87(12) 2_357 . ?
O1W Cu1 O1 89.13(12) . . ?
O21 Cu1 O1 91.91(12) 2_457 . ?
O21 Cu1 O1 88.09(12) 1_455 . ?
O1W Cu1 O1 89.13(12) 2_357 2_357 ?
O1W Cu1 O1 90.87(12) . 2_357 ?
O21 Cu1 O1 88.09(12) 2_457 2_357 ?
O21 Cu1 O1 91.91(12) 1_455 2_357 ?
O1 Cu1 O1 180.0 . 2_357 ?
Mo1 O1 Cu1 138.51(17) . . ?
C10 N1 C11 120.4(4) . . ?
C10 N1 Cu2 127.5(3) . . ?
C11 N1 Cu2 112.0(3) . . ?
C3 C1 N4 120.5(6) . . ?
O9 Mo2 O11 104.42(14) . . ?
O9 Mo2 O12 101.88(13) . 2_456 ?
O11 Mo2 O12 97.09(12) . 2_456 ?
O9 Mo2 O13 101.74(13) . . ?
O11 Mo2 O13 95.43(12) . . ?
O12 Mo2 O13 149.50(11) 2_456 . ?
O9 Mo2 O6 99.93(13) . . ?
O11 Mo2 O6 155.64(11) . . ?
O12 Mo2 O6 78.52(11) 2_456 . ?
O13 Mo2 O6 78.64(11) . . ?
O9 Mo2 O6 175.32(13) . 2_456 ?
O11 Mo2 O6 80.25(11) . 2_456 ?
O12 Mo2 O6 77.62(10) 2_456 2_456 ?
O13 Mo2 O6 77.26(10) . 2_456 ?
O6 Mo2 O6 75.40(11) . 2_456 ?
O9 Mo2 Mo3 90.57(11) . 2_456 ?
O11 Mo2 Mo3 133.61(9) . 2_456 ?
O12 Mo2 Mo3 36.52(8) 2_456 2_456 ?
O13 Mo2 Mo3 124.58(8) . 2_456 ?
O6 Mo2 Mo3 45.95(7) . 2_456 ?
O6 Mo2 Mo3 86.33(7) 2_456 2_456 ?
O9 Mo2 Mo4 91.10(10) . . ?
O11 Mo2 Mo4 131.16(9) . . ?
O12 Mo2 Mo4 124.99(8) 2_456 . ?
O13 Mo2 Mo4 35.74(8) . . ?
O6 Mo2 Mo4 46.52(7) . . ?
O6 Mo2 Mo4 85.47(6) 2_456 . ?
Mo3 Mo2 Mo4 91.167(12) 2_456 . ?
Mo4 O2 Mo1 115.68(14) 2_456 . ?
C5 C2 C6 119.0(6) . . ?
O18 Cu2 O18 180.0 . 2_457 ?
O18 Cu2 N1 96.66(13) . 2_457 ?
O18 Cu2 N1 83.34(13) 2_457 2_457 ?
O18 Cu2 N1 83.34(13) . . ?
O18 Cu2 N1 96.66(13) 2_457 . ?
N1 Cu2 N1 180.0 2_457 . ?
Mo3 O3 Mo1 119.17(15) . . ?
C1 C3 C6 118.9(5) . . ?
C1 C3 N3 123.4(5) . . ?
C6 C3 N3 117.6(5) . . ?
C4 N3 C3 125.1(5) . . ?
O8 Mo3 O10 105.91(17) . . ?
O8 Mo3 O3 101.36(14) . . ?
O10 Mo3 O3 102.80(14) . . ?
O8 Mo3 O12 99.68(14) . . ?
O10 Mo3 O12 95.66(14) . . ?
O3 Mo3 O12 146.85(11) . . ?
O8 Mo3 O6 159.06(14) . 2_456 ?
O10 Mo3 O6 94.64(14) . 2_456 ?
O3 Mo3 O6 77.43(11) . 2_456 ?
O12 Mo3 O6 73.81(10) . 2_456 ?
O8 Mo3 O13 87.54(13) . . ?
O10 Mo3 O13 162.83(13) . . ?
O3 Mo3 O13 84.47(11) . . ?
O12 Mo3 O13 71.12(10) . . ?
O6 Mo3 O13 71.52(9) 2_456 . ?
O8 Mo3 Mo2 135.10(12) . 2_456 ?
O10 Mo3 Mo2 83.86(12) . 2_456 ?
O3 Mo3 Mo2 119.40(8) . 2_456 ?
O12 Mo3 Mo2 35.44(8) . 2_456 ?
O6 Mo3 Mo2 42.01(7) 2_456 2_456 ?
O13 Mo3 Mo2 79.04(7) . 2_456 ?
O4 Mo4 O5 104.76(15) . . ?
O4 Mo4 O2 102.47(13) . 2_456 ?
O5 Mo4 O2 100.94(14) . 2_456 ?
O4 Mo4 O13 99.33(13) . . ?
O5 Mo4 O13 98.50(13) . . ?
O2 Mo4 O13 145.86(11) 2_456 . ?
O4 Mo4 O12 91.80(13) . . ?
O5 Mo4 O12 162.23(12) . . ?
O2 Mo4 O12 81.31(11) 2_456 . ?
O13 Mo4 O12 72.00(10) . . ?
O4 Mo4 O6 163.34(12) . . ?
O5 Mo4 O6 91.27(12) . . ?
O2 Mo4 O6 78.39(10) 2_456 . ?
O13 Mo4 O6 73.36(10) . . ?
O12 Mo4 O6 71.79(9) . . ?
O4 Mo4 Mo2 134.03(11) . . ?
O5 Mo4 Mo2 84.53(10) . . ?
O2 Mo4 Mo2 120.12(8) 2_456 . ?
O13 Mo4 Mo2 34.95(8) . . ?
O12 Mo4 Mo2 79.24(6) . . ?
O6 Mo4 Mo2 41.74(7) . . ?
O15 C4 N3 123.3(5) . . ?
O15 C4 C7 120.0(5) . . ?
N3 C4 C7 116.2(5) . . ?
C5 N4 C1 122.6(5) . . ?
N4 C5 C2 119.7(5) . . ?
Mo2 O6 Mo3 92.04(10) . 2_456 ?
Mo2 O6 Mo4 91.74(10) . . ?
Mo3 O6 Mo4 162.64(13) 2_456 . ?
Mo2 O6 Mo2 104.60(11) . 2_456 ?
Mo3 O6 Mo2 98.39(10) 2_456 2_456 ?
Mo4 O6 Mo2 97.03(9) . 2_456 ?
Mo2 O6 Mo1 165.03(13) . 2_456 ?
Mo3 O6 Mo1 86.63(9) 2_456 2_456 ?
Mo4 O6 Mo1 85.36(9) . 2_456 ?
Mo2 O6 Mo1 90.34(9) 2_456 2_456 ?
C3 C6 C2 119.3(5) . . ?
C11 C7 C8 118.6(4) . . ?
C11 C7 C4 125.6(4) . . ?
C8 C7 C4 115.7(4) . . ?
C7 C8 C9 119.8(4) . . ?
C10 C9 C8 118.8(5) . . ?
N1 C10 C9 121.5(5) . . ?
Mo2 O11 Mo1 119.43(14) . . ?
N1 C11 C7 121.0(4) . . ?
N1 C11 C12 112.6(4) . . ?
C7 C11 C12 126.4(4) . . ?
Mo2 O12 Mo3 108.04(12) 2_456 . ?
Mo2 O12 Mo4 110.87(12) 2_456 . ?
Mo3 O12 Mo4 104.57(12) . . ?
O18 C12 O21 125.0(4) . . ?
O18 C12 C11 116.8(4) . . ?
O21 C12 C11 118.2(4) . . ?
Mo2 O13 Mo4 109.31(13) . . ?
Mo2 O13 Mo3 110.05(12) . . ?
Mo4 O13 Mo3 103.81(11) . . ?
C12 O18 Cu2 113.5(3) . . ?
C12 O21 Cu1 121.9(3) . 1_655 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.140
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.117
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1433244'
_audit_update_record             
;
2015-10-26 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H50 Co3 Mo8 N12 O46'
_chemical_formula_weight         2475.31

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'
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'

_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                   12.1956(9)
_cell_length_b                   12.8736(10)
_cell_length_c                   14.2679(11)
_cell_angle_alpha                81.879(2)
_cell_angle_beta                 71.8710(10)
_cell_angle_gamma                76.4850(10)
_cell_volume                     2064.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      25.00

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PINK
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1207
_exptl_absorpt_coefficient_mu    1.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5792
_exptl_absorpt_correction_T_max  0.6854
_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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11848
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7231
_reflns_number_gt                6107
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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)+(0.0475P)²+0.9486P] 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         7231
_refine_ls_number_parameters     529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.33049(3) 0.68854(3) -0.19691(2) 0.02261(10) Uani 1 1 d . . .
Co1 Co 0.46919(5) 0.09773(4) -0.19696(4) 0.02287(13) Uani 1 1 d . . .
N1 N 0.5042(3) -0.0163(3) -0.3027(2) 0.0272(8) Uani 1 1 d . . .
O1W O 0.4700(3) -0.0252(2) -0.0813(2) 0.0408(8) Uani 1 1 d . . .
O1 O 0.6483(3) 0.0722(3) -0.2511(2) 0.0386(8) Uani 1 1 d . . .
C1 C -0.1482(4) 0.6981(4) -0.0854(4) 0.0387(11) Uani 1 1 d . . .
H1A H -0.2104 0.7510 -0.0551 0.046 Uiso 1 1 calc R . .
Mo2 Mo -0.56604(3) 0.34684(3) -0.09147(2) 0.01920(9) Uani 1 1 d . . .
Co2 Co 0.0000 0.0000 0.0000 0.0399(2) Uani 1 2 d S . .
O2W O 0.0415(3) -0.1473(4) 0.0800(3) 0.0704(13) Uani 1 1 d . . .
C2 C -0.0493(4) 0.6740(4) -0.0544(4) 0.0485(13) Uani 1 1 d . . .
H2A H -0.0451 0.7085 -0.0030 0.058 Uiso 1 1 calc R . .
N2 N 0.4357(3) 0.2232(3) -0.3051(2) 0.0227(7) Uani 1 1 d . . .
O2 O 0.2887(2) 0.1329(2) -0.1575(2) 0.0295(7) Uani 1 1 d . . .
Mo3 Mo -0.49287(3) 0.54871(3) -0.24303(2) 0.02477(10) Uani 1 1 d . . .
O3 O -0.3488(3) 0.8172(2) -0.1690(2) 0.0349(7) Uani 1 1 d . . .
N3 N -0.1592(3) 0.6494(3) -0.1569(2) 0.0263(8) Uani 1 1 d . . .
O3W O 0.0985(4) -0.0642(5) -0.1339(3) 0.0947(17) Uani 1 1 d . . .
C3 C 0.0448(4) 0.5969(4) -0.1012(4) 0.0428(12) Uani 1 1 d . . .
H3A H 0.1132 0.5793 -0.0816 0.051 Uiso 1 1 calc R . .
Mo4 Mo -0.35152(3) 0.45842(3) -0.05600(2) 0.01661(9) Uani 1 1 d . . .
N4 N 0.1335(3) 0.4705(3) -0.2218(2) 0.0313(8) Uani 1 1 d . . .
H4A H 0.1838 0.4461 -0.1891 0.038 Uiso 1 1 calc R . .
O4 O -0.4792(2) 0.6875(2) -0.2088(2) 0.0260(6) Uani 1 1 d . . .
C4 C 0.0357(3) 0.5468(3) -0.1768(3) 0.0260(9) Uani 1 1 d . . .
O4W O 0.1540(3) 0.0389(3) 0.0088(2) 0.0496(9) Uani 1 1 d . . .
O5 O -0.2423(3) 0.6822(3) -0.3165(2) 0.0370(7) Uani 1 1 d . . .
N5 N 0.8490(4) -0.2092(3) -0.4967(3) 0.0471(11) Uani 1 1 d . . .
H5B H 0.8195 -0.2523 -0.4486 0.057 Uiso 1 1 calc R . .
C5 C -0.0687(3) 0.5729(3) -0.2024(3) 0.0252(9) Uani 1 1 d . . .
H5A H -0.0767 0.5373 -0.2515 0.030 Uiso 1 1 calc R . .
O6 O -0.2152(2) 0.4246(2) -0.0411(2) 0.0296(7) Uani 1 1 d . . .
C6 C 0.1588(4) 0.4303(3) -0.3102(3) 0.0278(9) Uani 1 1 d . . .
N6 N 1.1256(5) -0.2357(6) -0.6936(5) 0.105(2) Uani 1 1 d . . .
O7 O -0.3252(2) 0.5158(2) -0.18760(18) 0.0221(6) Uani 1 1 d . . .
C7 C 0.2831(3) 0.3630(3) -0.3389(3) 0.0249(9) Uani 1 1 d . . .
O8 O -0.3850(2) 0.3344(2) -0.06386(19) 0.0228(6) Uani 1 1 d . . .
C8 C 0.2395(3) 0.2094(3) -0.2074(3) 0.0261(9) Uani 1 1 d . . .
O9 O -0.5477(2) 0.5117(2) -0.07670(17) 0.0189(5) Uani 1 1 d . . .
C9 C 0.3212(3) 0.2699(3) -0.2866(3) 0.0219(8) Uani 1 1 d . . .
O10 O -0.5272(2) 0.2091(2) -0.0986(2) 0.0279(6) Uani 1 1 d . . .
C10 C 0.3656(4) 0.4049(4) -0.4165(3) 0.0306(10) Uani 1 1 d . . .
H10A H 0.3419 0.4663 -0.4540 0.037 Uiso 1 1 calc R . .
O11 O -0.7010(2) 0.3807(2) -0.1122(2) 0.0295(7) Uani 1 1 d . . .
O12 O -0.6190(2) 0.3687(2) 0.04690(18) 0.0219(6) Uani 1 1 d . . .
C12 C 0.4831(4) 0.3554(4) -0.4379(3) 0.0336(10) Uani 1 1 d . . .
H12A H 0.5391 0.3813 -0.4910 0.040 Uiso 1 1 calc R . .
O13 O -0.6344(3) 0.5868(3) -0.2484(2) 0.0427(8) Uani 1 1 d . . .
C13 C 0.5154(4) 0.2662(3) -0.3785(3) 0.0275(9) Uani 1 1 d . . .
H13A H 0.5948 0.2351 -0.3898 0.033 Uiso 1 1 calc R . .
O14 O -0.4764(2) 0.3948(2) -0.21860(19) 0.0260(6) Uani 1 1 d . . .
C14 C 0.6996(4) 0.0094(4) -0.3226(3) 0.0362(11) Uani 1 1 d . . .
O15 O -0.4076(3) 0.5497(3) -0.3619(2) 0.0417(8) Uani 1 1 d . . .
C15 C 0.6188(3) -0.0360(3) -0.3576(3) 0.0272(9) Uani 1 1 d . . .
O16 O 0.0980(3) 0.4514(3) -0.3654(2) 0.0493(9) Uani 1 1 d . . .
C16 C 0.4272(4) -0.0598(4) -0.3253(3) 0.0359(11) Uani 1 1 d . . .
H16A H 0.3483 -0.0442 -0.2888 0.043 Uiso 1 1 calc R . .
O17 O 0.1329(2) 0.2356(3) -0.1975(2) 0.0429(8) Uani 1 1 d . . .
C17 C 0.4601(5) -0.1263(4) -0.4000(4) 0.0500(13) Uani 1 1 d . . .
H17A H 0.4052 -0.1586 -0.4115 0.060 Uiso 1 1 calc R . .
O18 O 0.8060(3) -0.0151(3) -0.3599(3) 0.0639(11) Uani 1 1 d . . .
C18 C 0.5749(5) -0.1452(4) -0.4581(4) 0.0476(13) Uani 1 1 d . . .
H18A H 0.5980 -0.1888 -0.5105 0.057 Uiso 1 1 calc R . .
O19 O 0.8053(3) -0.0446(3) -0.5750(3) 0.0714(14) Uani 1 1 d . . .
C19 C 0.6562(4) -0.0988(4) -0.4381(3) 0.0350(10) Uani 1 1 d . . .
C20 C 0.7786(4) -0.1132(4) -0.5083(3) 0.0413(12) Uani 1 1 d . . .
C21 C 1.0161(6) -0.1955(6) -0.6407(5) 0.094(3) Uani 1 1 d . . .
H21A H 0.9749 -0.1318 -0.6635 0.112 Uiso 1 1 calc R . .
C22 C 0.9643(4) -0.2464(4) -0.5541(4) 0.0476(13) Uani 1 1 d . . .
C23 C 1.0245(5) -0.3437(5) -0.5271(5) 0.0629(16) Uani 1 1 d . . .
H23A H 0.9882 -0.3832 -0.4710 0.076 Uiso 1 1 calc R . .
C24 C 1.1374(6) -0.3845(6) -0.5812(6) 0.078(2) Uani 1 1 d . . .
H24A H 1.1776 -0.4506 -0.5618 0.093 Uiso 1 1 calc R . .
C25 C 1.1896(6) -0.3265(7) -0.6639(6) 0.089(2) Uani 1 1 d . . .
H25A H 1.2681 -0.3495 -0.6989 0.107 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 O3 1.706(3) . ?
Mo1 O5 1.712(3) . ?
Mo1 O4 1.877(3) . ?
Mo1 O12 2.109(3) 2_465 ?
Mo1 O7 2.196(3) . ?
Mo1 N3 2.262(3) . ?
Co1 O1 2.040(3) . ?
Co1 O2 2.050(3) . ?
Co1 O1W 2.120(3) . ?
Co1 N2 2.130(3) . ?
Co1 N1 2.133(3) . ?
Co1 O10 2.160(3) 1_655 ?
N1 C16 1.336(6) . ?
N1 C15 1.356(5) . ?
O1 C14 1.299(5) . ?
C1 N3 1.326(6) . ?
C1 C2 1.365(7) . ?
Mo2 O11 1.708(3) . ?
Mo2 O10 1.734(3) . ?
Mo2 O14 1.906(3) . ?
Mo2 O12 1.916(2) . ?
Mo2 O9 2.231(3) . ?
Mo2 O8 2.327(3) . ?
Co2 O3W 2.081(4) 2 ?
Co2 O3W 2.081(4) . ?
Co2 O4W 2.097(3) 2 ?
Co2 O4W 2.097(3) . ?
Co2 O2W 2.110(4) 2 ?
Co2 O2W 2.110(4) . ?
C2 C3 1.387(7) . ?
N2 C9 1.343(5) . ?
N2 C13 1.343(5) . ?
O2 C8 1.276(5) . ?
Mo3 O15 1.691(3) . ?
Mo3 O13 1.704(3) . ?
Mo3 O14 1.936(3) . ?
Mo3 O4 1.974(3) . ?
Mo3 O9 2.269(2) . ?
Mo3 O7 2.343(3) . ?
N3 C5 1.355(5) . ?
C3 C4 1.377(6) . ?
Mo4 O6 1.689(3) . ?
Mo4 O8 1.764(3) . ?
Mo4 O7 1.876(2) . ?
Mo4 O9 1.944(2) 2_465 ?
Mo4 O12 2.186(3) 2_465 ?
Mo4 O9 2.428(2) . ?
N4 C6 1.349(5) . ?
N4 C4 1.397(5) . ?
C4 C5 1.387(5) . ?
N5 C20 1.351(6) . ?
N5 C22 1.398(6) . ?
C6 O16 1.206(5) . ?
C6 C7 1.521(5) . ?
N6 C21 1.335(8) . ?
N6 C25 1.340(10) . ?
C7 C9 1.383(5) . ?
C7 C10 1.386(6) . ?
C8 O17 1.232(5) . ?
C8 C9 1.512(5) . ?
O9 Mo4 1.944(2) 2_465 ?
O10 Co1 2.160(3) 1_455 ?
C10 C12 1.382(6) . ?
O12 Mo1 2.109(3) 2_465 ?
O12 Mo4 2.186(3) 2_465 ?
C12 C13 1.382(6) . ?
C14 O18 1.222(5) . ?
C14 C15 1.490(6) . ?
C15 C19 1.395(6) . ?
C16 C17 1.364(7) . ?
C17 C18 1.371(7) . ?
C18 C19 1.387(7) . ?
O19 C20 1.223(6) . ?
C19 C20 1.503(6) . ?
C21 C22 1.354(8) . ?
C22 C23 1.367(8) . ?
C23 C24 1.372(8) . ?
C24 C25 1.363(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mo1 O5 105.62(15) . . ?
O3 Mo1 O4 101.52(13) . . ?
O5 Mo1 O4 102.93(14) . . ?
O3 Mo1 O12 93.12(13) . 2_465 ?
O5 Mo1 O12 153.48(13) . 2_465 ?
O4 Mo1 O12 91.21(11) . 2_465 ?
O3 Mo1 O7 163.90(12) . . ?
O5 Mo1 O7 89.87(13) . . ?
O4 Mo1 O7 78.71(11) . . ?
O12 Mo1 O7 70.80(10) 2_465 . ?
O3 Mo1 N3 88.72(13) . . ?
O5 Mo1 N3 84.87(13) . . ?
O4 Mo1 N3 164.73(12) . . ?
O12 Mo1 N3 76.81(11) 2_465 . ?
O7 Mo1 N3 88.31(11) . . ?
O1 Co1 O2 173.51(12) . . ?
O1 Co1 O1W 94.34(13) . . ?
O2 Co1 O1W 91.89(12) . . ?
O1 Co1 N2 95.70(12) . . ?
O2 Co1 N2 78.04(11) . . ?
O1W Co1 N2 169.88(13) . . ?
O1 Co1 N1 78.08(13) . . ?
O2 Co1 N1 100.00(13) . . ?
O1W Co1 N1 91.45(13) . . ?
N2 Co1 N1 89.42(12) . . ?
O1 Co1 O10 90.09(11) . 1_655 ?
O2 Co1 O10 91.81(11) . 1_655 ?
O1W Co1 O10 88.96(12) . 1_655 ?
N2 Co1 O10 92.25(11) . 1_655 ?
N1 Co1 O10 168.16(12) . 1_655 ?
C16 N1 C15 119.2(4) . . ?
C16 N1 Co1 128.1(3) . . ?
C15 N1 Co1 112.4(3) . . ?
C14 O1 Co1 118.2(3) . . ?
N3 C1 C2 122.8(4) . . ?
O11 Mo2 O10 104.01(14) . . ?
O11 Mo2 O14 97.58(12) . . ?
O10 Mo2 O14 101.08(12) . . ?
O11 Mo2 O12 97.27(12) . . ?
O10 Mo2 O12 105.58(12) . . ?
O14 Mo2 O12 145.17(12) . . ?
O11 Mo2 O9 97.58(12) . . ?
O10 Mo2 O9 158.34(11) . . ?
O14 Mo2 O9 74.05(10) . . ?
O12 Mo2 O9 72.87(10) . . ?
O11 Mo2 O8 169.47(12) . . ?
O10 Mo2 O8 86.46(11) . . ?
O14 Mo2 O8 79.05(10) . . ?
O12 Mo2 O8 80.64(10) . . ?
O9 Mo2 O8 71.92(9) . . ?
O3W Co2 O3W 180.0 2 . ?
O3W Co2 O4W 87.90(17) 2 2 ?
O3W Co2 O4W 92.10(17) . 2 ?
O3W Co2 O4W 92.10(17) 2 . ?
O3W Co2 O4W 87.90(17) . . ?
O4W Co2 O4W 180.0 2 . ?
O3W Co2 O2W 91.7(2) 2 2 ?
O3W Co2 O2W 88.3(2) . 2 ?
O4W Co2 O2W 88.64(14) 2 2 ?
O4W Co2 O2W 91.36(14) . 2 ?
O3W Co2 O2W 88.3(2) 2 . ?
O3W Co2 O2W 91.7(2) . . ?
O4W Co2 O2W 91.36(14) 2 . ?
O4W Co2 O2W 88.64(14) . . ?
O2W Co2 O2W 180.0 2 . ?
C1 C2 C3 118.7(5) . . ?
C9 N2 C13 119.1(3) . . ?
C9 N2 Co1 113.0(2) . . ?
C13 N2 Co1 127.3(3) . . ?
C8 O2 Co1 117.6(2) . . ?
O15 Mo3 O13 105.64(16) . . ?
O15 Mo3 O14 97.11(14) . . ?
O13 Mo3 O14 101.72(14) . . ?
O15 Mo3 O4 99.57(14) . . ?
O13 Mo3 O4 96.85(14) . . ?
O14 Mo3 O4 150.61(11) . . ?
O15 Mo3 O9 159.95(13) . . ?
O13 Mo3 O9 93.48(12) . . ?
O14 Mo3 O9 72.63(10) . . ?
O4 Mo3 O9 83.77(10) . . ?
O15 Mo3 O7 90.55(13) . . ?
O13 Mo3 O7 162.45(13) . . ?
O14 Mo3 O7 82.53(10) . . ?
O4 Mo3 O7 73.32(10) . . ?
O9 Mo3 O7 71.34(9) . . ?
C1 N3 C5 119.3(4) . . ?
C1 N3 Mo1 120.0(3) . . ?
C5 N3 Mo1 120.6(3) . . ?
C4 C3 C2 119.3(4) . . ?
O6 Mo4 O8 103.85(13) . . ?
O6 Mo4 O7 103.61(12) . . ?
O8 Mo4 O7 101.33(12) . . ?
O6 Mo4 O9 103.03(12) . 2_465 ?
O8 Mo4 O9 98.93(11) . 2_465 ?
O7 Mo4 O9 141.30(11) . 2_465 ?
O6 Mo4 O12 98.34(12) . 2_465 ?
O8 Mo4 O12 157.68(11) . 2_465 ?
O7 Mo4 O12 75.37(10) . 2_465 ?
O9 Mo4 O12 73.42(10) 2_465 2_465 ?
O6 Mo4 O9 178.53(12) . . ?
O8 Mo4 O9 77.61(10) . . ?
O7 Mo4 O9 76.18(10) . . ?
O9 Mo4 O9 76.47(10) 2_465 . ?
O12 Mo4 O9 80.19(9) 2_465 . ?
C6 N4 C4 128.2(3) . . ?
Mo1 O4 Mo3 113.78(13) . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 N4 116.9(4) . . ?
C5 C4 N4 124.1(4) . . ?
C20 N5 C22 127.3(4) . . ?
N3 C5 C4 121.0(4) . . ?
O16 C6 N4 126.0(4) . . ?
O16 C6 C7 122.5(4) . . ?
N4 C6 C7 111.1(3) . . ?
C21 N6 C25 122.3(7) . . ?
Mo4 O7 Mo1 110.57(12) . . ?
Mo4 O7 Mo3 113.35(12) . . ?
Mo1 O7 Mo3 90.51(9) . . ?
C9 C7 C10 118.3(4) . . ?
C9 C7 C6 124.4(3) . . ?
C10 C7 C6 116.9(4) . . ?
Mo4 O8 Mo2 114.67(12) . . ?
O17 C8 O2 125.5(4) . . ?
O17 C8 C9 118.5(4) . . ?
O2 C8 C9 116.1(3) . . ?
Mo4 O9 Mo2 103.06(11) 2_465 . ?
Mo4 O9 Mo3 152.38(13) 2_465 . ?
Mo2 O9 Mo3 92.24(9) . . ?
Mo4 O9 Mo4 103.53(10) 2_465 . ?
Mo2 O9 Mo4 95.70(9) . . ?
Mo3 O9 Mo4 97.56(9) . . ?
N2 C9 C7 122.0(4) . . ?
N2 C9 C8 114.1(3) . . ?
C7 C9 C8 123.9(3) . . ?
Mo2 O10 Co1 135.90(15) . 1_455 ?
C12 C10 C7 119.9(4) . . ?
Mo2 O12 Mo1 151.66(15) . 2_465 ?
Mo2 O12 Mo4 105.71(12) . 2_465 ?
Mo1 O12 Mo4 102.58(10) 2_465 2_465 ?
C10 C12 C13 118.3(4) . . ?
N2 C13 C12 122.1(4) . . ?
Mo2 O14 Mo3 115.18(13) . . ?
O18 C14 O1 124.9(5) . . ?
O18 C14 C15 119.9(4) . . ?
O1 C14 C15 115.2(4) . . ?
N1 C15 C19 120.8(4) . . ?
N1 C15 C14 115.4(4) . . ?
C19 C15 C14 123.7(4) . . ?
N1 C16 C17 122.3(4) . . ?
C16 C17 C18 119.5(5) . . ?
C17 C18 C19 119.4(5) . . ?
C18 C19 C15 118.6(4) . . ?
C18 C19 C20 118.0(4) . . ?
C15 C19 C20 123.2(4) . . ?
O19 C20 N5 124.5(4) . . ?
O19 C20 C19 120.3(4) . . ?
N5 C20 C19 114.9(4) . . ?
N6 C21 C22 120.8(7) . . ?
C21 C22 C23 117.6(5) . . ?
C21 C22 N5 123.2(5) . . ?
C23 C22 N5 118.9(5) . . ?
C22 C23 C24 121.3(6) . . ?
C25 C24 C23 119.0(7) . . ?
N6 C25 C24 118.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.105
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.105 0.187 0.354 115 24 ' '
2 0.105 0.813 0.646 114 24 ' '
3 0.283 0.798 0.909 26 9 ' '
4 0.253 0.865 0.124 7 8 ' '
5 0.717 0.202 0.091 25 9 ' '
6 0.747 0.135 0.876 7 8 ' '
_platon_squeeze_details          
;
;
