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

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

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 1476359'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H22 Cr Cu2 Mo6 N4 O30'
_chemical_formula_weight         1433.03

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'
Cr Cr 0.3209 0.6236 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.8950(7)
_cell_length_b                   12.3740(9)
_cell_length_c                   14.7220(10)
_cell_angle_alpha                67.8790(10)
_cell_angle_beta                 88.1180(10)
_cell_angle_gamma                77.8080(10)
_cell_volume                     1630.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4799
_cell_measurement_theta_min      2.4715
_cell_measurement_theta_max      28.4651

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.920
_exptl_crystal_F_000             1358
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.941
_shelx_estimated_absorpt_T_min   0.365
_shelx_estimated_absorpt_T_max   0.589
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_T_max  0.554
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11812
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.819
_diffrn_reflns_theta_max         28.491
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8268
_reflns_number_gt                6450
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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         8180
_refine_ls_number_parameters     479
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1399
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_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_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 -0.27351(5) -0.03959(4) 0.16130(3) 0.01447(11) Uani 1 1 d . . . . .
Cr1 Cr -0.23629(8) -0.05478(6) 0.39153(5) 0.01073(17) Uani 1 1 d . . . . .
O1 O -0.1460(4) -0.0769(3) 0.0873(3) 0.0216(8) Uani 1 1 d . . . . .
N1 N -0.3854(5) -0.4683(4) 0.2326(3) 0.0172(9) Uani 1 1 d . . . . .
O1W O -0.0366(6) -0.1359(6) -0.0961(4) 0.0540(16) Uani 1 1 d . . . . .
H1WA H -0.1036 -0.0929 -0.1371 0.065 Uiso 1 1 d R U . . .
H1WB H 0.0381 -0.1255 -0.1251 0.065 Uiso 1 1 d R U . . .
Cu1 Cu -0.04055(7) -0.21821(6) 0.06270(5) 0.01801(16) Uani 1 1 d . . . . .
C1 C 0.1754(6) -0.4035(5) 0.0408(4) 0.0241(12) Uani 1 1 d . . . . .
H1A H 0.2122 -0.3383 0.0031 0.029 Uiso 1 1 calc R U . . .
Mo2 Mo -0.14881(5) -0.30188(4) 0.34155(3) 0.01594(12) Uani 1 1 d . . . . .
N2 N -0.1385(5) -0.4588(4) 0.1652(3) 0.0157(9) Uani 1 1 d . . . . .
Cu2 Cu -0.19889(7) -0.57166(6) 0.28647(5) 0.01838(16) Uani 1 1 d . . . . .
C2 C 0.1913(7) -0.6135(6) 0.1088(5) 0.0305(14) Uani 1 1 d . . . . .
H2A H 0.2391 -0.6911 0.1204 0.037 Uiso 1 1 calc R U . . .
O2W O 0.1252(5) -0.1623(4) 0.0790(3) 0.0314(10) Uani 1 1 d . . . . .
H40 H 0.1300 -0.0896 0.0618 0.038 Uiso 1 1 d R U . . .
H41 H 0.2073 -0.2041 0.0902 0.038 Uiso 1 1 d R U . . .
O3 O -0.2174(4) -0.2628(3) 0.0581(3) 0.0200(8) Uani 1 1 d . . . . .
Mo3 Mo -0.12990(5) -0.31960(4) 0.57096(3) 0.01407(11) Uani 1 1 d . . . . .
N3 N 0.0524(5) -0.3835(4) 0.0797(3) 0.0187(9) Uani 1 1 d . . . . .
O3W O -0.2995(8) 0.0109(8) -0.1320(6) 0.094(3) Uani 1 1 d . U . . .
H3WA H -0.3667 0.0032 -0.0942 0.113 Uiso 1 1 d R U . . .
H3WB H -0.3209 -0.0025 -0.1817 0.113 Uiso 1 1 d R U . . .
C3 C 0.0641(6) -0.5940(5) 0.1449(4) 0.0228(12) Uani 1 1 d . . . . .
H3A H 0.0236 -0.6580 0.1795 0.027 Uiso 1 1 calc R U . . .
Mo4 Mo -0.33450(5) 0.18413(4) 0.44167(3) 0.01455(12) Uani 1 1 d . . . . .
C4 C -0.0058(6) -0.4766(5) 0.1297(4) 0.0178(11) Uani 1 1 d . . . . .
O4 O -0.2664(4) -0.6854(3) 0.3973(3) 0.0216(9) Uani 1 1 d . . . . .
N4 N -0.6181(6) -0.2993(5) 0.1390(4) 0.0325(13) Uani 1 1 d . . . . .
O4W O 0.1629(9) -0.1632(10) 0.2911(9) 0.133(5) Uani 1 1 d . . . . .
H5WA H 0.1767 -0.1544 0.2316 0.160 Uiso 1 1 d R U . . .
H5WB H 0.0793 -0.1693 0.3014 0.160 Uiso 1 1 d R U . . .
O5W O 0.2375(9) -0.3866(7) 0.4459(7) 0.108(4) Uani 1 1 d . . . . .
H2WA H 0.2174 -0.4058 0.5057 0.130 Uiso 1 1 d R U . . .
H2WB H 0.1816 -0.4088 0.4176 0.130 Uiso 1 1 d R U . . .
Mo5 Mo -0.21771(5) -0.07079(4) 0.61752(3) 0.01438(12) Uani 1 1 d . . . . .
O5 O -0.2217(5) -0.4258(4) 0.3781(3) 0.0274(10) Uani 1 1 d . . . . .
C5 C -0.2322(5) -0.3598(5) 0.1229(4) 0.0146(10) Uani 1 1 d . . . . .
Mo6 Mo -0.35095(5) 0.20691(4) 0.20956(3) 0.01615(12) Uani 1 1 d . . . . .
C6 C -0.3750(5) -0.3693(4) 0.1554(4) 0.0155(10) Uani 1 1 d . . . . .
O6 O -0.0223(5) -0.3247(4) 0.2650(3) 0.0259(9) Uani 1 1 d . . . . .
C7 C -0.4923(6) -0.2845(5) 0.1094(5) 0.0252(13) Uani 1 1 d . . . . .
H7A H -0.4832 -0.2157 0.0567 0.030 Uiso 1 1 calc R U . . .
O7 O 0.0159(4) -0.3626(4) 0.6492(3) 0.0225(9) Uani 1 1 d . . . . .
O8 O -0.2673(5) 0.3233(4) 0.1819(3) 0.0289(10) Uani 1 1 d . . . . .
O9 O -0.0684(4) -0.1152(4) 0.6901(3) 0.0241(9) Uani 1 1 d . . . . .
C9 C -0.6279(6) -0.3978(6) 0.2172(5) 0.0312(15) Uani 1 1 d . . . . .
H9A H -0.7146 -0.4087 0.2402 0.037 Uiso 1 1 calc R U . . .
O10 O -0.2499(4) -0.2223(3) 0.6274(3) 0.0177(8) Uani 1 1 d . . . . .
C10 C -0.5105(6) -0.4835(5) 0.2643(5) 0.0269(13) Uani 1 1 d . . . . .
H10A H -0.5193 -0.5516 0.3179 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2501(7) -0.5172(6) 0.0544(5) 0.0317(14) Uani 1 1 d . . . . .
H11A H 0.3362 -0.5287 0.0282 0.05(3) Uiso 1 1 calc R . . . .
O12 O -0.3483(4) -0.0333(4) 0.6877(3) 0.0228(9) Uani 1 1 d . . . . .
O13 O -0.4221(5) 0.0106(4) 0.0903(3) 0.0284(10) Uani 1 1 d . . . . .
O14 O -0.1833(4) 0.0873(3) 0.5377(3) 0.0177(8) Uani 1 1 d . . . . .
O15 O -0.4613(4) 0.2135(4) 0.5167(3) 0.0211(8) Uani 1 1 d . . . . .
O16 O -0.4445(4) 0.2164(3) 0.3270(3) 0.0179(8) Uani 1 1 d . . . . .
O18 O -0.4907(5) 0.2575(4) 0.1301(3) 0.0346(11) Uani 1 1 d . . . . .
O19 O -0.2301(4) 0.1105(3) 0.1497(3) 0.0190(8) Uani 1 1 d . . . . .
O20 O -0.3784(4) 0.0148(3) 0.2816(3) 0.0149(7) Uani 1 1 d . . . . .
O21 O -0.1200(4) -0.1101(3) 0.2987(3) 0.0153(7) Uani 1 1 d . . . . .
O22 O -0.2763(4) -0.2172(3) 0.4407(3) 0.0139(7) Uani 1 1 d . . . . .
O23 O -0.0933(4) -0.1255(3) 0.4999(3) 0.0147(7) Uani 1 1 d . . . . .
O24 O -0.3551(4) 0.0010(3) 0.4828(3) 0.0155(8) Uani 1 1 d . . . . .
O25 O -0.1979(4) 0.1061(3) 0.3428(3) 0.0152(7) Uani 1 1 d . . . . .
O26 O -0.2079(5) -0.4380(4) 0.6067(3) 0.0290(10) Uani 1 1 d . . . . .
O27 O -0.2962(4) -0.1943(3) 0.2438(3) 0.0190(8) Uani 1 1 d . . . . .
O28 O -0.0369(4) -0.3344(3) 0.4577(3) 0.0190(8) 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 O13 1.693(4) . ?
Mo1 O1 1.742(4) . ?
Mo1 O27 1.898(4) . ?
Mo1 O19 1.938(4) . ?
Mo1 O20 2.269(4) . ?
Mo1 O21 2.339(4) . ?
Cr1 O25 1.961(4) . ?
Cr1 O23 1.972(4) . ?
Cr1 O24 1.978(4) . ?
Cr1 O20 1.981(4) . ?
Cr1 O21 1.983(4) . ?
Cr1 O22 1.985(4) . ?
O1 Cu1 1.989(4) . ?
N1 C10 1.334(7) . ?
N1 C6 1.342(6) . ?
N1 Cu2 2.002(5) . ?
O1W Cu1 2.173(5) . ?
Cu1 O3 1.953(4) . ?
Cu1 O2W 1.963(4) . ?
Cu1 N3 1.981(5) . ?
C1 N3 1.343(7) . ?
C1 C11 1.386(9) . ?
Mo2 O6 1.707(4) . ?
Mo2 O5 1.727(4) . ?
Mo2 O28 1.932(4) . ?
Mo2 O27 1.961(4) . ?
Mo2 O21 2.293(4) . ?
Mo2 O22 2.300(4) . ?
N2 C5 1.316(7) . ?
N2 C4 1.401(7) . ?
N2 Cu2 1.975(4) . ?
Cu2 O4 1.920(4) . ?
Cu2 O7 1.936(4) 2_546 ?
C2 C3 1.359(9) . ?
C2 C11 1.394(9) . ?
O3 C5 1.255(6) . ?
Mo3 O26 1.700(4) . ?
Mo3 O7 1.736(4) . ?
Mo3 O10 1.906(4) . ?
Mo3 O28 1.927(4) . ?
Mo3 O22 2.227(4) . ?
Mo3 O23 2.334(4) . ?
N3 C4 1.348(7) . ?
C3 C4 1.407(8) . ?
Mo4 O15 1.716(4) . ?
Mo4 O4 1.767(4) 1_565 ?
Mo4 O16 1.904(4) . ?
Mo4 O14 1.944(4) . ?
Mo4 O24 2.167(4) . ?
Mo4 O25 2.293(4) . ?
O4 Mo4 1.767(4) 1_545 ?
N4 C7 1.332(8) . ?
N4 C9 1.344(8) . ?
Mo5 O9 1.716(4) . ?
Mo5 O12 1.724(4) . ?
Mo5 O10 1.919(4) . ?
Mo5 O14 1.961(4) . ?
Mo5 O24 2.216(4) . ?
Mo5 O23 2.316(4) . ?
C5 C6 1.491(7) . ?
Mo6 O18 1.692(4) . ?
Mo6 O8 1.722(4) . ?
Mo6 O19 1.936(4) . ?
Mo6 O16 1.965(4) . ?
Mo6 O20 2.282(4) . ?
Mo6 O25 2.292(4) . ?
C6 C7 1.382(7) . ?
O7 Cu2 1.936(4) 2_546 ?
C9 C10 1.391(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Mo1 O1 104.9(2) . . ?
O13 Mo1 O27 100.34(19) . . ?
O1 Mo1 O27 100.07(17) . . ?
O13 Mo1 O19 100.5(2) . . ?
O1 Mo1 O19 97.35(17) . . ?
O27 Mo1 O19 148.29(17) . . ?
O13 Mo1 O20 92.30(18) . . ?
O1 Mo1 O20 161.24(17) . . ?
O27 Mo1 O20 83.86(15) . . ?
O19 Mo1 O20 71.68(15) . . ?
O13 Mo1 O21 161.37(17) . . ?
O1 Mo1 O21 93.21(17) . . ?
O27 Mo1 O21 71.59(15) . . ?
O19 Mo1 O21 81.20(15) . . ?
O20 Mo1 O21 70.47(13) . . ?
O25 Cr1 O23 96.00(16) . . ?
O25 Cr1 O24 84.23(15) . . ?
O23 Cr1 O24 86.00(16) . . ?
O25 Cr1 O20 84.31(16) . . ?
O23 Cr1 O20 179.15(15) . . ?
O24 Cr1 O20 94.82(16) . . ?
O25 Cr1 O21 95.91(16) . . ?
O23 Cr1 O21 94.91(16) . . ?
O24 Cr1 O21 179.06(15) . . ?
O20 Cr1 O21 84.27(16) . . ?
O25 Cr1 O22 179.67(16) . . ?
O23 Cr1 O22 84.26(15) . . ?
O24 Cr1 O22 95.59(15) . . ?
O20 Cr1 O22 95.43(15) . . ?
O21 Cr1 O22 84.26(15) . . ?
Mo1 O1 Cu1 140.6(2) . . ?
C10 N1 C6 119.1(5) . . ?
C10 N1 Cu2 129.5(4) . . ?
C6 N1 Cu2 111.4(4) . . ?
O3 Cu1 O2W 172.17(19) . . ?
O3 Cu1 N3 88.02(18) . . ?
O2W Cu1 N3 97.66(19) . . ?
O3 Cu1 O1 87.44(17) . . ?
O2W Cu1 O1 85.57(18) . . ?
N3 Cu1 O1 162.84(18) . . ?
O3 Cu1 O1W 93.50(19) . . ?
O2W Cu1 O1W 91.0(2) . . ?
N3 Cu1 O1W 98.3(2) . . ?
O1 Cu1 O1W 98.5(2) . . ?
N3 C1 C11 122.9(5) . . ?
O6 Mo2 O5 105.7(2) . . ?
O6 Mo2 O28 100.17(19) . . ?
O5 Mo2 O28 101.21(19) . . ?
O6 Mo2 O27 99.61(19) . . ?
O5 Mo2 O27 96.55(19) . . ?
O28 Mo2 O27 148.65(16) . . ?
O6 Mo2 O21 89.53(17) . . ?
O5 Mo2 O21 162.37(18) . . ?
O28 Mo2 O21 84.44(15) . . ?
O27 Mo2 O21 71.64(14) . . ?
O6 Mo2 O22 158.78(17) . . ?
O5 Mo2 O22 95.05(18) . . ?
O28 Mo2 O22 70.72(14) . . ?
O27 Mo2 O22 82.21(15) . . ?
O21 Mo2 O22 70.85(13) . . ?
C5 N2 C4 122.1(4) . . ?
C5 N2 Cu2 113.6(3) . . ?
C4 N2 Cu2 124.2(3) . . ?
O4 Cu2 O7 87.94(17) . 2_546 ?
O4 Cu2 N2 175.07(19) . . ?
O7 Cu2 N2 95.36(18) 2_546 . ?
O4 Cu2 N1 95.51(18) . . ?
O7 Cu2 N1 164.42(18) 2_546 . ?
N2 Cu2 N1 82.28(18) . . ?
C3 C2 C11 120.0(6) . . ?
C5 O3 Cu1 116.5(3) . . ?
O26 Mo3 O7 106.4(2) . . ?
O26 Mo3 O10 98.9(2) . . ?
O7 Mo3 O10 99.51(18) . . ?
O26 Mo3 O28 101.1(2) . . ?
O7 Mo3 O28 97.62(18) . . ?
O10 Mo3 O28 148.73(15) . . ?
O26 Mo3 O22 92.60(18) . . ?
O7 Mo3 O22 160.11(16) . . ?
O10 Mo3 O22 82.86(15) . . ?
O28 Mo3 O22 72.47(15) . . ?
O26 Mo3 O23 161.74(18) . . ?
O7 Mo3 O23 90.74(17) . . ?
O10 Mo3 O23 71.54(14) . . ?
O28 Mo3 O23 82.30(15) . . ?
O22 Mo3 O23 71.14(13) . . ?
C1 N3 C4 119.2(5) . . ?
C1 N3 Cu1 119.8(4) . . ?
C4 N3 Cu1 121.1(4) . . ?
C2 C3 C4 119.7(5) . . ?
O15 Mo4 O4 103.80(19) . 1_565 ?
O15 Mo4 O16 100.19(18) . . ?
O4 Mo4 O16 97.53(18) 1_565 . ?
O15 Mo4 O14 100.84(18) . . ?
O4 Mo4 O14 95.94(17) 1_565 . ?
O16 Mo4 O14 151.46(16) . . ?
O15 Mo4 O24 93.18(17) . . ?
O4 Mo4 O24 161.85(17) 1_565 . ?
O16 Mo4 O24 85.53(15) . . ?
O14 Mo4 O24 74.27(15) . . ?
O15 Mo4 O25 164.24(17) . . ?
O4 Mo4 O25 91.17(17) 1_565 . ?
O16 Mo4 O25 72.55(15) . . ?
O14 Mo4 O25 82.15(15) . . ?
O24 Mo4 O25 72.60(13) . . ?
N3 C4 N2 121.0(5) . . ?
N3 C4 C3 120.5(5) . . ?
N2 C4 C3 118.5(5) . . ?
Mo4 O4 Cu2 146.4(3) 1_545 . ?
C7 N4 C9 118.1(5) . . ?
O9 Mo5 O12 105.5(2) . . ?
O9 Mo5 O10 100.87(19) . . ?
O12 Mo5 O10 99.53(18) . . ?
O9 Mo5 O14 94.63(18) . . ?
O12 Mo5 O14 100.73(18) . . ?
O10 Mo5 O14 150.10(16) . . ?
O9 Mo5 O24 159.24(17) . . ?
O12 Mo5 O24 93.28(17) . . ?
O10 Mo5 O24 84.32(15) . . ?
O14 Mo5 O24 72.81(15) . . ?
O9 Mo5 O23 89.51(17) . . ?
O12 Mo5 O23 164.06(17) . . ?
O10 Mo5 O23 71.75(14) . . ?
O14 Mo5 O23 83.08(15) . . ?
O24 Mo5 O23 72.90(13) . . ?
O3 C5 N2 128.8(5) . . ?
O3 C5 C6 117.4(5) . . ?
N2 C5 C6 113.7(4) . . ?
O18 Mo6 O8 106.4(2) . . ?
O18 Mo6 O19 99.7(2) . . ?
O8 Mo6 O19 99.49(19) . . ?
O18 Mo6 O16 98.9(2) . . ?
O8 Mo6 O16 99.94(18) . . ?
O19 Mo6 O16 148.03(15) . . ?
O18 Mo6 O20 96.5(2) . . ?
O8 Mo6 O20 156.62(19) . . ?
O19 Mo6 O20 71.43(14) . . ?
O16 Mo6 O20 80.79(15) . . ?
O18 Mo6 O25 164.8(2) . . ?
O8 Mo6 O25 87.24(19) . . ?
O19 Mo6 O25 84.30(16) . . ?
O16 Mo6 O25 71.56(14) . . ?
O20 Mo6 O25 70.70(13) . . ?
N1 C6 C7 120.4(5) . . ?
N1 C6 C5 116.0(4) . . ?
C7 C6 C5 123.6(5) . . ?
N4 C7 C6 121.3(5) . . ?
Mo3 O7 Cu2 165.6(3) . 2_546 ?
N4 C9 C10 121.1(6) . . ?
Mo3 O10 Mo5 121.34(19) . . ?
N1 C10 C9 120.1(5) . . ?
C1 C11 C2 117.6(6) . . ?
Mo4 O14 Mo5 112.10(19) . . ?
Mo4 O16 Mo6 118.6(2) . . ?
Mo6 O19 Mo1 117.80(19) . . ?
Cr1 O20 Mo1 103.88(16) . . ?
Cr1 O20 Mo6 102.36(16) . . ?
Mo1 O20 Mo6 93.59(13) . . ?
Cr1 O21 Mo2 102.62(15) . . ?
Cr1 O21 Mo1 101.36(15) . . ?
Mo2 O21 Mo1 92.18(14) . . ?
Cr1 O22 Mo3 103.93(16) . . ?
Cr1 O22 Mo2 102.27(15) . . ?
Mo3 O22 Mo2 93.95(14) . . ?
Cr1 O23 Mo5 98.94(15) . . ?
Cr1 O23 Mo3 100.62(16) . . ?
Mo5 O23 Mo3 91.67(13) . . ?
Cr1 O24 Mo4 103.50(16) . . ?
Cr1 O24 Mo5 102.15(16) . . ?
Mo4 O24 Mo5 95.29(15) . . ?
Cr1 O25 Mo6 102.62(17) . . ?
Cr1 O25 Mo4 99.66(15) . . ?
Mo6 O25 Mo4 93.09(14) . . ?
Mo1 O27 Mo2 119.7(2) . . ?
Mo3 O28 Mo2 118.1(2) . . ?

_refine_diff_density_max         3.863
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.200

####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1476360'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H17 Cu Mo4 N2 O19'
_chemical_formula_weight         880.53

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.7790(13)
_cell_length_b                   10.2490(18)
_cell_length_c                   14.418(2)
_cell_angle_alpha                99.444(4)
_cell_angle_beta                 97.040(3)
_cell_angle_gamma                109.631(3)
_cell_volume                     1048.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1622
_cell_measurement_theta_min      2.3280
_cell_measurement_theta_max      27.3007

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.790
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.420
_shelx_estimated_absorpt_T_min   0.448
_shelx_estimated_absorpt_T_max   0.578
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7796
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.162
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5243
_reflns_number_gt                3879
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²] 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         5198
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_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_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 0.19278(8) 1.11914(6) 0.47585(4) 0.01353(14) Uani 1 1 d . . . . .
Cu1 Cu 0.28953(14) 0.46579(11) 0.26724(7) 0.0268(2) Uani 1 1 d . . . . .
O1 O 0.1225(6) 1.0394(5) 0.5842(3) 0.0154(10) Uani 1 1 d . . . . .
N1 N 0.2378(9) 0.4569(7) 0.1254(5) 0.0283(15) Uani 1 1 d . . . . .
O1W O 0.5551(8) 0.5830(6) 0.2766(4) 0.0350(14) Uani 1 1 d . . . . .
H1WA H 0.4915 0.5154 0.2293 0.042 Uiso 1 1 d R U . . .
H1WB H 0.5820 0.5466 0.3226 0.042 Uiso 1 1 d R U . . .
C1 C 0.3090(11) 0.5709(8) 0.0892(6) 0.0273(17) Uani 1 1 d . . . . .
H1A H 0.3783 0.6573 0.1312 0.033 Uiso 1 1 calc R U . . .
Mo2 Mo 0.10727(8) 1.04684(7) 0.74297(4) 0.01555(15) Uani 1 1 d . . . . .
O2 O 0.0412(7) 0.9982(6) 0.8439(3) 0.0247(12) Uani 1 1 d . . . . .
O2W O 0.3691(10) 0.2793(7) 0.2504(5) 0.0483(19) Uani 1 1 d . . . . .
H2WA H 0.3587 0.2138 0.2870 0.058 Uiso 1 1 d R U . . .
H2WB H 0.4411 0.2570 0.2327 0.058 Uiso 1 1 d R U . . .
C2 C 0.2842(11) 0.5662(8) -0.0076(5) 0.0241(16) Uani 1 1 d . . . . .
N2 N 0.4494(19) 0.8150(9) 0.0113(7) 0.094(5) Uani 1 1 d . . . . .
H2A H 0.4504 0.8159 0.0711 0.112 Uiso 1 1 calc R U . . .
Mo3 Mo 0.24141(8) 0.86662(7) 0.57437(4) 0.01486(15) Uani 1 1 d . . . . .
O3 O -0.0004(6) 1.1893(5) 0.7289(3) 0.0180(10) Uani 1 1 d . . . . .
O3W O 0.3332(9) 0.4904(7) 0.4115(4) 0.0434(16) Uani 1 1 d . . . . .
H3WA H 0.3126 0.5586 0.4414 0.052 Uiso 1 1 d R U . . .
H3WB H 0.2373 0.4237 0.3986 0.052 Uiso 1 1 d R U . . .
C3 C 0.1804(13) 0.4373(10) -0.0693(6) 0.039(2) Uani 1 1 d . . . . .
H3A H 0.1635 0.4298 -0.1352 0.047 Uiso 1 1 calc R U . . .
Mo4 Mo 0.26499(8) 0.88044(7) 0.30478(4) 0.01650(15) Uani 1 1 d . . . . .
O4 O 0.0684(7) 1.2360(5) 0.4801(4) 0.0207(11) Uani 1 1 d . . . . .
O4W O 0.0206(8) 0.3726(7) 0.2614(4) 0.0379(15) Uani 1 1 d . . . . .
H4WA H -0.0106 0.2848 0.2617 0.045 Uiso 1 1 d R U . . .
H4WB H -0.0264 0.4448 0.2617 0.045 Uiso 1 1 d R U . . .
C4 C 0.3680(13) 0.6951(10) -0.0477(6) 0.035(2) Uani 1 1 d . . . . .
O5 O 0.1817(6) 1.0716(5) 0.3414(3) 0.0166(10) Uani 1 1 d . . . . .
C5 C 0.1355(12) 0.3329(9) 0.0672(6) 0.0324(19) Uani 1 1 d . . . . .
H5A H 0.0852 0.2537 0.0925 0.039 Uiso 1 1 calc R U . . .
O5W O 0.8610(11) 0.5443(9) 0.3525(6) 0.071(3) Uani 1 1 d . . . . .
H50 H 0.8532 0.4938 0.3942 0.085 Uiso 1 1 d R U . . .
H51 H 0.9105 0.6309 0.3819 0.085 Uiso 1 1 d R U . . .
O6 O 0.4756(6) 0.9777(6) 0.6255(3) 0.0218(11) Uani 1 1 d . . . . .
C6 C 0.541(3) 0.9512(13) -0.0143(11) 0.099(6) Uani 1 1 d . . . . .
H6B H 0.6716 0.9895 0.0162 0.119 Uiso 1 1 calc R U . . .
H6A H 0.5344 0.9358 -0.0831 0.119 Uiso 1 1 calc R U . . .
O7 O 0.4149(7) 1.2284(6) 0.5183(4) 0.0236(11) Uani 1 1 d . . . . .
C7 C 0.1025(14) 0.3204(10) -0.0324(6) 0.039(2) Uani 1 1 d . . . . .
H7A H 0.0286 0.2338 -0.0730 0.047 Uiso 1 1 calc R U . . .
O8 O 0.3186(8) 0.9177(6) 0.1987(4) 0.0276(12) Uani 1 1 d . . . . .
O9 O 0.1492(6) 0.8719(5) 0.6910(3) 0.0163(10) Uani 1 1 d . . . . .
O10 O 0.2407(7) 0.6992(6) 0.5496(4) 0.0269(12) Uani 1 1 d . . . . .
O11 O 0.2332(6) 0.9184(5) 0.4550(3) 0.0158(10) Uani 1 1 d . . . . .
O12 O 0.2903(8) 0.7230(6) 0.3077(4) 0.0272(12) Uani 1 1 d . . . . .
O13 O 0.3652(13) 0.6810(9) -0.1333(5) 0.074(3) Uani 1 1 d . . . . .
O14 O 0.3327(7) 1.1632(6) 0.7784(4) 0.0253(12) 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 O7 1.682(5) . ?
Mo1 O4 1.772(5) . ?
Mo1 O5 1.904(5) . ?
Mo1 O1 1.933(5) . ?
Mo1 O11 2.163(5) . ?
Mo1 O1 2.397(5) 2_576 ?
Cu1 O4W 1.970(6) . ?
Cu1 O1W 1.985(6) . ?
Cu1 N1 2.017(7) . ?
Cu1 O3W 2.026(6) . ?
Cu1 O2W 2.185(6) . ?
O1 Mo3 2.250(5) . ?
O1 Mo2 2.296(4) . ?
O1 Mo1 2.397(5) 2_576 ?
N1 C5 1.326(10) . ?
N1 C1 1.334(10) . ?
C1 C2 1.376(11) . ?
Mo2 O2 1.697(5) . ?
Mo2 O14 1.712(5) . ?
Mo2 O3 1.937(5) . ?
Mo2 O9 1.973(5) . ?
Mo2 O5 2.240(5) 2_576 ?
C2 C3 1.382(11) . ?
C2 C4 1.506(11) . ?
N2 C4 1.279(12) . ?
N2 C6 1.469(13) . ?
Mo3 O10 1.692(5) . ?
Mo3 O6 1.777(5) . ?
Mo3 O11 1.883(5) . ?
Mo3 O9 1.907(5) . ?
Mo3 O4 2.257(5) 2_576 ?
O3 Mo4 1.907(5) 2_576 ?
C3 C7 1.373(13) . ?
Mo4 O12 1.696(5) . ?
Mo4 O8 1.703(5) . ?
Mo4 O3 1.907(5) 2_576 ?
Mo4 O6 2.061(5) 2_676 ?
Mo4 O11 2.196(4) . ?
Mo4 O5 2.266(5) . ?
O4 Mo3 2.257(5) 2_576 ?
C4 O13 1.216(11) . ?
O5 Mo2 2.240(5) 2_576 ?
C5 C7 1.404(11) . ?
O6 Mo4 2.062(5) 2_676 ?
C6 C6 1.40(3) 2_675 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Mo1 O4 103.5(3) . . ?
O7 Mo1 O5 103.4(2) . . ?
O4 Mo1 O5 100.0(2) . . ?
O7 Mo1 O1 102.8(2) . . ?
O4 Mo1 O1 98.6(2) . . ?
O5 Mo1 O1 143.2(2) . . ?
O7 Mo1 O11 99.0(2) . . ?
O4 Mo1 O11 157.4(2) . . ?
O5 Mo1 O11 76.77(19) . . ?
O1 Mo1 O11 73.97(19) . . ?
O7 Mo1 O1 179.2(2) . 2_576 ?
O4 Mo1 O1 77.3(2) . 2_576 ?
O5 Mo1 O1 76.62(18) . 2_576 ?
O1 Mo1 O1 76.83(19) . 2_576 ?
O11 Mo1 O1 80.24(17) . 2_576 ?
O4W Cu1 O1W 172.6(2) . . ?
O4W Cu1 N1 89.2(3) . . ?
O1W Cu1 N1 90.9(3) . . ?
O4W Cu1 O3W 89.7(3) . . ?
O1W Cu1 O3W 89.6(3) . . ?
N1 Cu1 O3W 174.6(3) . . ?
O4W Cu1 O2W 99.6(2) . . ?
O1W Cu1 O2W 87.8(2) . . ?
N1 Cu1 O2W 94.2(3) . . ?
O3W Cu1 O2W 91.2(3) . . ?
Mo1 O1 Mo3 101.89(19) . . ?
Mo1 O1 Mo2 155.0(3) . . ?
Mo3 O1 Mo2 92.87(17) . . ?
Mo1 O1 Mo1 103.17(19) . 2_576 ?
Mo3 O1 Mo1 94.86(18) . 2_576 ?
Mo2 O1 Mo1 95.45(16) . 2_576 ?
C5 N1 C1 119.9(7) . . ?
C5 N1 Cu1 118.5(6) . . ?
C1 N1 Cu1 121.6(6) . . ?
N1 C1 C2 122.8(8) . . ?
O2 Mo2 O14 105.5(3) . . ?
O2 Mo2 O3 102.5(2) . . ?
O14 Mo2 O3 95.9(2) . . ?
O2 Mo2 O9 96.1(2) . . ?
O14 Mo2 O9 100.0(2) . . ?
O3 Mo2 O9 151.3(2) . . ?
O2 Mo2 O5 91.2(2) . 2_576 ?
O14 Mo2 O5 162.2(2) . 2_576 ?
O3 Mo2 O5 74.11(19) . 2_576 ?
O9 Mo2 O5 83.90(19) . 2_576 ?
O2 Mo2 O1 160.8(2) . . ?
O14 Mo2 O1 91.7(2) . . ?
O3 Mo2 O1 83.70(18) . . ?
O9 Mo2 O1 72.14(18) . . ?
O5 Mo2 O1 72.85(17) 2_576 . ?
C1 C2 C3 118.0(7) . . ?
C1 C2 C4 122.4(7) . . ?
C3 C2 C4 119.6(7) . . ?
C4 N2 C6 125.7(10) . . ?
O10 Mo3 O6 105.8(2) . . ?
O10 Mo3 O11 104.3(2) . . ?
O6 Mo3 O11 97.4(2) . . ?
O10 Mo3 O9 101.7(2) . . ?
O6 Mo3 O9 96.7(2) . . ?
O11 Mo3 O9 145.5(2) . . ?
O10 Mo3 O1 157.2(2) . . ?
O6 Mo3 O1 97.0(2) . . ?
O11 Mo3 O1 72.84(18) . . ?
O9 Mo3 O1 74.37(18) . . ?
O10 Mo3 O4 85.2(2) . 2_576 ?
O6 Mo3 O4 168.7(2) . 2_576 ?
O11 Mo3 O4 81.75(19) . 2_576 ?
O9 Mo3 O4 78.37(19) . 2_576 ?
O1 Mo3 O4 72.00(18) . 2_576 ?
Mo4 O3 Mo2 115.3(2) 2_576 . ?
C7 C3 C2 119.4(8) . . ?
O12 Mo4 O8 105.5(3) . . ?
O12 Mo4 O3 97.8(2) . 2_576 ?
O8 Mo4 O3 99.5(2) . 2_576 ?
O12 Mo4 O6 101.3(2) . 2_676 ?
O8 Mo4 O6 89.6(2) . 2_676 ?
O3 Mo4 O6 155.7(2) 2_576 2_676 ?
O12 Mo4 O11 93.5(2) . . ?
O8 Mo4 O11 158.7(2) . . ?
O3 Mo4 O11 87.19(19) 2_576 . ?
O6 Mo4 O11 77.03(18) 2_676 . ?
O12 Mo4 O5 160.8(2) . . ?
O8 Mo4 O5 93.1(2) . . ?
O3 Mo4 O5 74.03(18) 2_576 . ?
O6 Mo4 O5 83.11(19) 2_676 . ?
O11 Mo4 O5 69.17(17) . . ?
Mo1 O4 Mo3 115.8(3) . 2_576 ?
O13 C4 N2 122.4(9) . . ?
O13 C4 C2 119.5(9) . . ?
N2 C4 C2 117.9(8) . . ?
Mo1 O5 Mo2 113.6(2) . 2_576 ?
Mo1 O5 Mo4 109.7(2) . . ?
Mo2 O5 Mo4 92.21(18) 2_576 . ?
N1 C5 C7 120.5(8) . . ?
Mo3 O6 Mo4 173.5(3) . 2_676 ?
C6 C6 N2 111.4(14) 2_675 . ?
C3 C7 C5 119.4(8) . . ?
Mo3 O9 Mo2 116.2(2) . . ?
Mo3 O11 Mo1 106.9(2) . . ?
Mo3 O11 Mo4 149.7(3) . . ?
Mo1 O11 Mo4 103.19(19) . . ?

_refine_diff_density_max         1.472
_refine_diff_density_min         -2.118
_refine_diff_density_rms         0.261

####################################################################### 
# 
# 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_complex5
_database_code_depnum_ccdc_archive 'CCDC 1476361'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H50 Cu2 Mo6 N8 O38 Te'
_chemical_formula_weight         1937.08

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.7020(5)
_cell_length_b                   11.6250(7)
_cell_length_c                   13.7290(9)
_cell_angle_alpha                73.6500(10)
_cell_angle_beta                 82.1130(10)
_cell_angle_gamma                83.9400(10)
_cell_volume                     1316.79(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3314
_cell_measurement_theta_min      2.6837
_cell_measurement_theta_max      28.2473

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.443
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.830
_shelx_estimated_absorpt_T_min   0.588
_shelx_estimated_absorpt_T_max   0.728
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9803
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.056
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6569
_reflns_number_gt                5044
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+0.5141P] 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         6506
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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_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 0.17785(3) 1.73809(2) -0.50004(2) 0.01623(7) Uani 1 1 d . . . . .
Cu1 Cu 0.55516(5) 1.71878(4) -0.42034(3) 0.01962(10) Uani 1 1 d . . . . .
O1 O 0.3766(3) 1.7019(2) -0.49203(19) 0.0225(6) Uani 1 1 d . . . . .
N1 N 0.5077(3) 1.5639(3) -0.3157(2) 0.0199(6) Uani 1 1 d . . . . .
C1 C 0.3149(5) 1.2598(4) -0.0923(3) 0.0335(10) Uani 1 1 d . . . . .
O1W O 0.7281(3) 1.6200(2) -0.5140(2) 0.0315(7) Uani 1 1 d . . . . .
H1WA H 0.7835 1.6682 -0.5603 0.038 Uiso 1 1 d R U . . .
H1WB H 0.7729 1.5499 -0.5060 0.038 Uiso 1 1 d R U . . .
Te1 Te 0.0000 2.0000 -0.5000 0.01276(7) Uani 1 2 d S . P . .
Mo2 Mo -0.01201(4) 1.88826(3) -0.69364(2) 0.01788(8) Uani 1 1 d . . . . .
O2 O 0.1876(3) 1.8203(2) -0.64100(18) 0.0209(5) Uani 1 1 d . . . . .
N2 N 0.3281(4) 1.1537(3) -0.1132(3) 0.0395(9) Uani 1 1 d . . . . .
H2A H 0.3833 1.1443 -0.1677 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2899(5) 0.7261(3) 0.0182(3) 0.0269(8) Uani 1 1 d . . . . .
O2W O 0.7335(3) 1.7421(2) -0.3532(2) 0.0276(6) Uani 1 1 d . . . . .
H2WB H 0.8101 1.7848 -0.3787 0.033 Uiso 1 1 d R U . . .
H2WA H 0.7096 1.7835 -0.3080 0.033 Uiso 1 1 d R U . . .
Mo3 Mo -0.18444(3) 2.14971(3) -0.69505(2) 0.01728(8) Uani 1 1 d . . . . .
N3 N 0.2540(4) 0.8384(3) 0.0254(3) 0.0374(9) Uani 1 1 d . . . . .
H3C H 0.1884 0.8516 0.0746 0.045 Uiso 1 1 calc R U . . .
O3 O -0.3802(3) 2.1915(2) -0.6883(2) 0.0278(6) Uani 1 1 d . . . . .
C3 C 0.3270(6) 0.9392(4) -0.0510(4) 0.0511(14) Uani 1 1 d . . . . .
H3A H 0.4354 0.9377 -0.0410 0.077 Uiso 1 1 calc R U . . .
H3B H 0.3226 0.9310 -0.1190 0.077 Uiso 1 1 calc R U . . .
O3W O 0.5808(3) 1.8740(2) -0.5210(2) 0.0349(7) Uani 1 1 d . . . . .
H3WA H 0.5571 1.8854 -0.5812 0.042 Uiso 1 1 d R U . . .
H3WB H 0.6505 1.9213 -0.5239 0.042 Uiso 1 1 d R U . . .
O4W O -0.3184(6) 0.8362(4) -0.1900(3) 0.0917(16) Uani 1 1 d . . . . .
H4WB H -0.2887 0.7873 -0.1361 0.110 Uiso 1 1 d R U . . .
H4WA H -0.2432 0.8810 -0.2010 0.110 Uiso 1 1 d R U . . .
N4 N 0.0425(4) 0.4505(3) 0.2313(3) 0.0336(8) Uani 1 1 d . . . . .
H4C H -0.0087 0.3943 0.2736 0.040 Uiso 1 1 calc R U . . .
O4 O -0.0924(3) 1.7559(2) -0.6818(2) 0.0273(6) Uani 1 1 d . . . . .
C4 C 0.2475(6) 1.0532(4) -0.0423(4) 0.0512(14) Uani 1 1 d . . . . .
H4A H 0.2447 1.0587 0.0271 0.077 Uiso 1 1 calc R U . . .
H4B H 0.1412 1.0573 -0.0576 0.077 Uiso 1 1 calc R U . . .
O5W O -0.4670(4) 0.0767(3) 0.7137(3) 0.0525(10) Uani 1 1 d . . . . .
H5WA H -0.4539 0.0005 0.7325 0.063 Uiso 1 1 d R U . . .
H5WB H -0.3817 0.1102 0.6935 0.063 Uiso 1 1 d R U . . .
O5 O 0.2042(3) 1.9236(2) -0.47863(18) 0.0165(5) Uani 1 1 d . . . . .
O6 O -0.0505(3) 1.84864(19) -0.51625(17) 0.0157(5) Uani 1 1 d . . . . .
O7 O -0.2012(3) 1.9861(2) -0.69513(19) 0.0204(5) Uani 1 1 d . . . . .
O8 O 0.1005(3) 1.6086(2) -0.5002(2) 0.0279(6) Uani 1 1 d . . . . .
O9 O 0.0680(3) 1.9354(2) -0.8179(2) 0.0307(6) Uani 1 1 d . . . . .
O10 O 0.0423(3) 2.0480(2) -0.64725(17) 0.0167(5) Uani 1 1 d . . . . .
O11 O -0.1067(3) 2.2101(2) -0.8172(2) 0.0295(6) Uani 1 1 d . . . . .
O12 O -0.1137(3) 2.2746(2) -0.64302(18) 0.0190(5) Uani 1 1 d . . . . .
O13 O 0.3865(4) 0.6988(3) -0.0456(2) 0.0360(7) Uani 1 1 d . . . . .
O15 O 0.2450(4) 1.2788(3) -0.0151(2) 0.0537(10) Uani 1 1 d . . . . .
C18 C 0.4230(5) 1.3648(3) -0.2758(3) 0.0319(10) Uani 1 1 d . . . . .
H18A H 0.4053 1.2996 -0.2984 0.038 Uiso 1 1 calc R U . . .
C21 C 0.1640(5) 0.6312(3) 0.1983(3) 0.0302(9) Uani 1 1 d . . . . .
H21A H 0.1940 0.6926 0.2213 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4834(5) 1.5587(3) -0.2159(3) 0.0259(8) Uani 1 1 d . . . . .
H24A H 0.5053 1.6241 -0.1950 0.031 Uiso 1 1 calc R U . . .
C29 C 0.0777(5) 0.4465(4) 0.1354(4) 0.0362(10) Uani 1 1 d . . . . .
H29A H 0.0497 0.3826 0.1149 0.043 Uiso 1 1 calc R U . . .
C30 C 0.4270(5) 1.4592(3) -0.1433(3) 0.0280(9) Uani 1 1 d . . . . .
H30A H 0.4120 1.4579 -0.0746 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1987(4) 0.6304(3) 0.0966(3) 0.0245(8) Uani 1 1 d . . . . .
C32 C 0.3929(5) 1.3615(3) -0.1731(3) 0.0272(9) Uani 1 1 d . . . . .
C34 C 0.4802(5) 1.4676(3) -0.3437(3) 0.0283(9) Uani 1 1 d . . . . .
H34A H 0.5004 1.4698 -0.4125 0.034 Uiso 1 1 calc R U . . .
C35 C 0.1557(5) 0.5373(3) 0.0663(3) 0.0311(9) Uani 1 1 d . . . . .
H35A H 0.1794 0.5354 -0.0014 0.037 Uiso 1 1 calc R U . . .
C38 C 0.0839(5) 0.5386(4) 0.2643(3) 0.0348(10) Uani 1 1 d . . . . .
H38A H 0.0585 0.5378 0.3326 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O8 1.714(2) . ?
Mo1 O1 1.747(2) . ?
Mo1 O2 1.896(2) . ?
Mo1 O12 1.935(2) 2_594 ?
Mo1 O6 2.252(2) . ?
Mo1 O5 2.295(2) . ?
Cu1 O3W 1.953(2) . ?
Cu1 O2W 1.988(3) . ?
Cu1 N1 2.003(3) . ?
Cu1 O1 2.004(3) . ?
Cu1 O1W 2.274(3) . ?
Cu1 O3 2.355(3) 2_594 ?
N1 C34 1.335(5) . ?
N1 C24 1.342(5) . ?
C1 O15 1.213(5) . ?
C1 N2 1.332(6) . ?
C1 C32 1.521(5) . ?
Te1 O5 1.923(2) . ?
Te1 O5 1.923(2) 2_594 ?
Te1 O10 1.933(2) . ?
Te1 O10 1.933(2) 2_594 ?
Te1 O6 1.937(2) 2_594 ?
Te1 O6 1.937(2) . ?
Mo2 O9 1.710(3) . ?
Mo2 O4 1.715(2) . ?
Mo2 O7 1.899(2) . ?
Mo2 O2 1.974(2) . ?
Mo2 O10 2.239(2) . ?
Mo2 O6 2.331(2) . ?
N2 C4 1.466(5) . ?
C2 O13 1.214(5) . ?
C2 N3 1.338(5) . ?
C2 C31 1.519(5) . ?
Mo3 O11 1.700(3) . ?
Mo3 O3 1.719(3) . ?
Mo3 O7 1.923(2) . ?
Mo3 O12 1.973(2) . ?
Mo3 O10 2.269(2) . ?
Mo3 O5 2.284(2) 2_594 ?
N3 C3 1.469(5) . ?
O3 Cu1 2.355(3) 2_594 ?
C3 C4 1.456(7) . ?
N4 C29 1.323(6) . ?
N4 C38 1.330(5) . ?
O5 Mo3 2.284(2) 2_594 ?
O12 Mo1 1.935(2) 2_594 ?
C18 C34 1.384(5) . ?
C18 C32 1.388(6) . ?
C21 C38 1.379(5) . ?
C21 C31 1.390(5) . ?
C24 C30 1.382(5) . ?
C29 C35 1.374(5) . ?
C30 C32 1.383(5) . ?
C31 C35 1.366(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
O8 Mo1 O1 106.14(12) . . ?
O8 Mo1 O2 100.20(12) . . ?
O1 Mo1 O2 98.62(11) . . ?
O8 Mo1 O12 95.53(11) . 2_594 ?
O1 Mo1 O12 97.97(11) . 2_594 ?
O2 Mo1 O12 152.92(10) . 2_594 ?
O8 Mo1 O6 93.83(11) . . ?
O1 Mo1 O6 159.94(10) . . ?
O2 Mo1 O6 75.54(9) . . ?
O12 Mo1 O6 81.57(9) 2_594 . ?
O8 Mo1 O5 162.18(11) . . ?
O1 Mo1 O5 89.85(10) . . ?
O2 Mo1 O5 84.72(9) . . ?
O12 Mo1 O5 74.07(9) 2_594 . ?
O6 Mo1 O5 70.65(8) . . ?
O3W Cu1 O2W 90.59(11) . . ?
O3W Cu1 N1 174.67(12) . . ?
O2W Cu1 N1 93.10(11) . . ?
O3W Cu1 O1 87.07(11) . . ?
O2W Cu1 O1 177.66(10) . . ?
N1 Cu1 O1 89.23(11) . . ?
O3W Cu1 O1W 92.97(11) . . ?
O2W Cu1 O1W 87.28(11) . . ?
N1 Cu1 O1W 91.04(11) . . ?
O1 Cu1 O1W 92.89(10) . . ?
O3W Cu1 O3 91.22(11) . 2_594 ?
O2W Cu1 O3 90.85(10) . 2_594 ?
N1 Cu1 O3 84.90(11) . 2_594 ?
O1 Cu1 O3 89.15(10) . 2_594 ?
O1W Cu1 O3 175.43(10) . 2_594 ?
Mo1 O1 Cu1 143.84(15) . . ?
C34 N1 C24 118.0(3) . . ?
C34 N1 Cu1 120.9(2) . . ?
C24 N1 Cu1 120.6(2) . . ?
O15 C1 N2 124.3(4) . . ?
O15 C1 C32 119.6(4) . . ?
N2 C1 C32 116.1(4) . . ?
O5 Te1 O5 180.0 . 2_594 ?
O5 Te1 O10 94.50(10) . . ?
O5 Te1 O10 85.50(10) 2_594 . ?
O5 Te1 O10 85.50(10) . 2_594 ?
O5 Te1 O10 94.50(10) 2_594 2_594 ?
O10 Te1 O10 180.0 . 2_594 ?
O5 Te1 O6 94.10(10) . 2_594 ?
O5 Te1 O6 85.90(10) 2_594 2_594 ?
O10 Te1 O6 94.44(10) . 2_594 ?
O10 Te1 O6 85.56(10) 2_594 2_594 ?
O5 Te1 O6 85.90(10) . . ?
O5 Te1 O6 94.10(10) 2_594 . ?
O10 Te1 O6 85.56(10) . . ?
O10 Te1 O6 94.44(10) 2_594 . ?
O6 Te1 O6 180.0 2_594 . ?
O9 Mo2 O4 106.19(13) . . ?
O9 Mo2 O7 101.82(12) . . ?
O4 Mo2 O7 96.93(11) . . ?
O9 Mo2 O2 94.45(12) . . ?
O4 Mo2 O2 98.24(11) . . ?
O7 Mo2 O2 153.66(11) . . ?
O9 Mo2 O10 96.30(11) . . ?
O4 Mo2 O10 157.29(11) . . ?
O7 Mo2 O10 74.94(9) . . ?
O2 Mo2 O10 82.86(9) . . ?
O9 Mo2 O6 161.80(11) . . ?
O4 Mo2 O6 88.42(11) . . ?
O7 Mo2 O6 86.74(9) . . ?
O2 Mo2 O6 72.32(9) . . ?
O10 Mo2 O6 70.20(8) . . ?
Mo1 O2 Mo2 116.43(12) . . ?
C1 N2 C4 119.4(4) . . ?
O13 C2 N3 124.5(4) . . ?
O13 C2 C31 120.3(4) . . ?
N3 C2 C31 115.1(4) . . ?
O11 Mo3 O3 107.31(13) . . ?
O11 Mo3 O7 101.41(12) . . ?
O3 Mo3 O7 96.82(11) . . ?
O11 Mo3 O12 94.00(11) . . ?
O3 Mo3 O12 98.98(12) . . ?
O7 Mo3 O12 153.53(10) . . ?
O11 Mo3 O10 93.55(11) . . ?
O3 Mo3 O10 158.59(10) . . ?
O7 Mo3 O10 73.80(9) . . ?
O12 Mo3 O10 83.95(9) . . ?
O11 Mo3 O5 160.22(11) . 2_594 ?
O3 Mo3 O5 90.15(11) . 2_594 ?
O7 Mo3 O5 85.22(9) . 2_594 ?
O12 Mo3 O5 73.67(9) . 2_594 ?
O10 Mo3 O5 70.19(8) . 2_594 ?
C2 N3 C3 119.8(4) . . ?
Mo3 O3 Cu1 134.50(15) . 2_594 ?
C4 C3 N3 110.5(4) . . ?
C29 N4 C38 122.1(4) . . ?
C3 C4 N2 110.3(4) . . ?
Te1 O5 Mo3 102.02(10) . 2_594 ?
Te1 O5 Mo1 101.16(10) . . ?
Mo3 O5 Mo1 92.30(8) 2_594 . ?
Te1 O6 Mo1 102.23(10) . . ?
Te1 O6 Mo2 100.41(9) . . ?
Mo1 O6 Mo2 91.75(8) . . ?
Mo2 O7 Mo3 115.97(12) . . ?
Te1 O10 Mo2 103.81(9) . . ?
Te1 O10 Mo3 102.22(10) . . ?
Mo2 O10 Mo3 91.93(8) . . ?
Mo1 O12 Mo3 115.35(11) 2_594 . ?
C34 C18 C32 118.3(4) . . ?
C38 C21 C31 118.2(4) . . ?
N1 C24 C30 122.0(4) . . ?
N4 C29 C35 119.6(4) . . ?
C24 C30 C32 119.7(4) . . ?
C35 C31 C21 119.2(3) . . ?
C35 C31 C2 118.2(4) . . ?
C21 C31 C2 122.5(4) . . ?
C30 C32 C18 118.4(3) . . ?
C30 C32 C1 117.9(4) . . ?
C18 C32 C1 123.6(4) . . ?
N1 C34 C18 123.5(4) . . ?
C31 C35 C29 120.2(4) . . ?
N4 C38 C21 120.6(4) . . ?

_refine_diff_density_max         0.713
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1476362'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H46 Cu Mo8 N8 O36'
_chemical_formula_weight         1925.81

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.8220(5)
_cell_length_b                   12.0750(7)
_cell_length_c                   13.6300(8)
_cell_angle_alpha                96.1480(10)
_cell_angle_beta                 108.4720(10)
_cell_angle_gamma                96.0900(10)
_cell_volume                     1354.04(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6326
_cell_measurement_theta_min      2.4481
_cell_measurement_theta_max      28.2415

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_F_000             935
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.281
_shelx_estimated_absorpt_T_min   0.599
_shelx_estimated_absorpt_T_max   0.726
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9877
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.593
_diffrn_reflns_theta_max         28.246
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6688
_reflns_number_gt                5626
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+2.1781P] 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         6629
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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_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 0.70102(3) 0.69127(2) 0.64354(2) 0.03273(8) Uani 1 1 d . . . . .
Cu1 Cu 1.0000 0.5000 1.0000 0.03047(12) Uani 1 2 d S . P . .
N1 N 0.9247(3) 0.3364(2) 0.9884(2) 0.0320(6) Uani 1 1 d . . . . .
O1 O 0.7953(3) 0.49771(19) 0.83489(17) 0.0349(5) Uani 1 1 d . . . . .
C1 C 0.9225(4) 0.2911(3) 1.0736(2) 0.0384(8) Uani 1 1 d . . . . .
H1A H 0.9557 0.3375 1.1378 0.046 Uiso 1 1 calc R U . . .
O1W O 1.1656(3) 0.4614(2) 0.9356(2) 0.0453(6) Uani 1 1 d . . . . .
H1WA H 1.2547 0.4632 0.9540 0.038(11) Uiso 1 1 d R . . . .
H1WB H 1.1527 0.4474 0.8681 0.11(2) Uiso 1 1 d R . . . .
Mo2 Mo 0.43290(3) 0.69599(2) 0.40163(2) 0.02561(7) Uani 1 1 d . . . . .
O2 O 0.5264(3) 0.5214(2) 0.88499(18) 0.0434(6) Uani 1 1 d . . . . .
N2 N 0.7907(4) -0.0681(2) 1.0396(2) 0.0409(7) Uani 1 1 d . . . . .
H2B H 0.8537 -0.0309 1.0983 0.049 Uiso 1 1 calc R U . . .
C2 C 0.8724(4) 0.1773(3) 1.0693(3) 0.0395(8) Uani 1 1 d . . . . .
H2A H 0.8749 0.1478 1.1300 0.047 Uiso 1 1 calc R U . . .
O2W O 0.3846(4) 0.7997(3) 0.7700(2) 0.0645(8) Uani 1 1 d . . . . .
H2WA H 0.4817 0.8405 0.8009 0.055(13) Uiso 1 1 d R . . . .
H2WB H 0.4401 0.7374 0.7743 0.072(15) Uiso 1 1 d R . . . .
Mo3 Mo 0.32603(3) 0.51671(2) 0.53402(2) 0.02419(6) Uani 1 1 d . . . . .
O3 O 0.6224(3) 0.66161(18) 0.75522(16) 0.0326(5) Uani 1 1 d . . . . .
N3 N 1.2250(4) -0.1493(3) 1.5836(3) 0.0443(7) Uani 1 1 d . . . . .
H3A H 1.2943 -0.1580 1.6419 0.053 Uiso 1 1 calc R U . . .
C3 C 0.8188(4) 0.1083(3) 0.9736(2) 0.0322(6) Uani 1 1 d . . . . .
O3W O 1.1034(4) 0.4195(3) 0.7353(2) 0.0725(10) Uani 1 1 d . . . . .
H61 H 1.0273 0.3909 0.6793 0.087 Uiso 1 1 d R U . . .
H62 H 1.1786 0.4534 0.7182 0.087 Uiso 1 1 d R U . . .
Mo4 Mo 0.59499(3) 0.50982(2) 0.78150(2) 0.02569(7) Uani 1 1 d . . . . .
N4 N 0.7438(4) -0.1640(3) 1.2618(3) 0.0524(9) Uani 1 1 d . . . . .
H4B H 0.7323 -0.2246 1.2883 0.063 Uiso 1 1 calc R U . . .
O4 O 0.8971(3) 0.6717(3) 0.69214(19) 0.0523(7) Uani 1 1 d . . . . .
C4 C 0.8215(4) 0.1559(3) 0.8861(3) 0.0349(7) Uani 1 1 d . . . . .
H4A H 0.7875 0.1116 0.8207 0.042 Uiso 1 1 calc R U . . .
O5 O 0.7055(4) 0.8323(2) 0.6484(2) 0.0595(9) Uani 1 1 d . . . . .
C5 C 0.8747(4) 0.2690(3) 0.8964(2) 0.0337(7) Uani 1 1 d . . . . .
H5A H 0.8760 0.2999 0.8369 0.040 Uiso 1 1 calc R U . . .
O6 O 0.5991(2) 0.49866(16) 0.60146(15) 0.0234(4) Uani 1 1 d . . . . .
C6 C 0.7504(5) -0.0142(3) 0.9571(3) 0.0412(8) Uani 1 1 d . . . . .
O7 O 0.3448(3) 0.5258(2) 0.66771(17) 0.0343(5) Uani 1 1 d . . . . .
C7 C 0.7341(5) -0.1869(3) 1.0359(3) 0.0467(9) Uani 1 1 d . . . . .
H7A H 0.8208 -0.2203 1.0806 0.056 Uiso 1 1 calc R U . . .
H7B H 0.7073 -0.2252 0.9650 0.056 Uiso 1 1 calc R U . . .
O8 O 0.6792(2) 0.64572(18) 0.49263(16) 0.0290(4) Uani 1 1 d . . . . .
C8 C 0.5876(5) -0.2054(4) 1.0706(4) 0.0547(11) Uani 1 1 d . . . . .
H8A H 0.4961 -0.1837 1.0190 0.082 Uiso 1 1 calc R U . . .
H8B H 0.5624 -0.2852 1.0726 0.082 Uiso 1 1 calc R U . . .
C9 C 0.6088(5) -0.1408(4) 1.1764(4) 0.0579(11) Uani 1 1 d . . . . .
H9A H 0.6234 -0.0609 1.1722 0.087 Uiso 1 1 calc R U . . .
H9B H 0.5102 -0.1582 1.1926 0.087 Uiso 1 1 calc R U . . .
O10 O 0.4873(3) 0.64336(18) 0.28191(16) 0.0295(4) Uani 1 1 d . . . . .
C10 C 0.8841(4) -0.0958(3) 1.3008(3) 0.0406(8) Uani 1 1 d . . . . .
O11 O 0.5194(3) 0.83273(19) 0.42528(19) 0.0455(6) Uani 1 1 d . . . . .
C11 C 1.0041(4) -0.1201(3) 1.4003(3) 0.0359(7) Uani 1 1 d . . . . .
O12 O 0.2312(3) 0.6983(2) 0.34778(18) 0.0368(5) Uani 1 1 d . . . . .
C12 C 0.9664(4) -0.1989(3) 1.4594(3) 0.0461(9) Uani 1 1 d . . . . .
H12A H 0.8648 -0.2424 1.4368 0.055 Uiso 1 1 calc R U . . .
O13 O 0.4299(3) 0.67028(17) 0.54349(15) 0.0276(4) Uani 1 1 d . . . . .
C13 C 1.0798(5) -0.2120(3) 1.5510(3) 0.0471(9) Uani 1 1 d . . . . .
H13A H 1.0555 -0.2648 1.5907 0.056 Uiso 1 1 calc R U . . .
O14 O 0.1328(3) 0.5302(2) 0.4715(2) 0.0437(6) Uani 1 1 d . . . . .
C14 C 1.2666(5) -0.0733(3) 1.5287(3) 0.0462(9) Uani 1 1 d . . . . .
H14A H 1.3697 -0.0317 1.5530 0.055 Uiso 1 1 calc R U . . .
O15 O 0.9171(4) -0.0129(2) 1.2627(2) 0.0617(8) Uani 1 1 d . . . . .
C15 C 1.1569(4) -0.0567(3) 1.4366(3) 0.0413(8) Uani 1 1 d . . . . .
H15A H 1.1848 -0.0032 1.3985 0.050 Uiso 1 1 calc R U . . .
O16 O 0.6597(5) -0.0580(3) 0.8707(3) 0.0852(13) 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 O5 1.693(3) . ?
Mo1 O4 1.698(3) . ?
Mo1 O3 1.913(2) . ?
Mo1 O8 2.014(2) . ?
Mo1 O13 2.318(2) . ?
Mo1 O6 2.3432(19) . ?
Cu1 N1 1.990(3) 2_767 ?
Cu1 N1 1.990(3) . ?
Cu1 O1W 1.997(3) 2_767 ?
Cu1 O1W 1.997(3) . ?
Cu1 O1 2.393(2) . ?
Cu1 O1 2.393(2) 2_767 ?
N1 C5 1.336(4) . ?
N1 C1 1.341(4) . ?
O1 Mo4 1.713(2) . ?
C1 C2 1.387(5) . ?
Mo2 O11 1.696(2) . ?
Mo2 O12 1.701(2) . ?
Mo2 O10 1.907(2) . ?
Mo2 O13 1.999(2) . ?
Mo2 O8 2.315(2) . ?
Mo2 O6 2.3317(19) 2_666 ?
Mo2 Mo3 3.2115(3) . ?
O2 Mo4 1.700(2) . ?
N2 C6 1.329(4) . ?
N2 C7 1.459(4) . ?
C2 C3 1.383(5) . ?
Mo3 O14 1.681(2) . ?
Mo3 O7 1.767(2) . ?
Mo3 O8 1.949(2) 2_666 ?
Mo3 O13 1.952(2) . ?
Mo3 O6 2.1463(19) 2_666 ?
Mo3 O6 2.3337(19) . ?
O3 Mo4 1.910(2) . ?
N3 C13 1.331(5) . ?
N3 C14 1.337(5) . ?
C3 C4 1.385(4) . ?
C3 C6 1.501(5) . ?
Mo4 O10 1.916(2) 2_666 ?
Mo4 O7 2.302(2) . ?
Mo4 O6 2.4552(19) . ?
N4 C10 1.329(5) . ?
N4 C9 1.454(5) . ?
C4 C5 1.373(5) . ?
O6 Mo3 2.1464(19) 2_666 ?
O6 Mo2 2.3316(19) 2_666 ?
C6 O16 1.219(4) . ?
C7 C8 1.514(6) . ?
O8 Mo3 1.949(2) 2_666 ?
C8 C9 1.509(7) . ?
O10 Mo4 1.916(2) 2_666 ?
C10 O15 1.226(4) . ?
C10 C11 1.512(5) . ?
C11 C15 1.388(5) . ?
C11 C12 1.390(5) . ?
C12 C13 1.368(5) . ?
C14 C15 1.371(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
O5 Mo1 O4 105.47(16) . . ?
O5 Mo1 O3 102.28(13) . . ?
O4 Mo1 O3 102.14(11) . . ?
O5 Mo1 O8 100.73(11) . . ?
O4 Mo1 O8 95.29(11) . . ?
O3 Mo1 O8 146.08(9) . . ?
O5 Mo1 O13 88.03(12) . . ?
O4 Mo1 O13 162.90(12) . . ?
O3 Mo1 O13 84.74(8) . . ?
O8 Mo1 O13 71.48(8) . . ?
O5 Mo1 O6 159.46(12) . . ?
O4 Mo1 O6 94.73(11) . . ?
O3 Mo1 O6 76.54(8) . . ?
O8 Mo1 O6 73.18(7) . . ?
O13 Mo1 O6 71.43(7) . . ?
N1 Cu1 N1 180.0 2_767 . ?
N1 Cu1 O1W 89.17(11) 2_767 2_767 ?
N1 Cu1 O1W 90.83(11) . 2_767 ?
N1 Cu1 O1W 90.83(11) 2_767 . ?
N1 Cu1 O1W 89.17(11) . . ?
O1W Cu1 O1W 180.00(12) 2_767 . ?
N1 Cu1 O1 92.28(9) 2_767 . ?
N1 Cu1 O1 87.72(9) . . ?
O1W Cu1 O1 86.27(9) 2_767 . ?
O1W Cu1 O1 93.73(9) . . ?
N1 Cu1 O1 87.72(9) 2_767 2_767 ?
N1 Cu1 O1 92.28(9) . 2_767 ?
O1W Cu1 O1 93.73(9) 2_767 2_767 ?
O1W Cu1 O1 86.27(9) . 2_767 ?
O1 Cu1 O1 180.0 . 2_767 ?
C5 N1 C1 118.3(3) . . ?
C5 N1 Cu1 121.4(2) . . ?
C1 N1 Cu1 120.3(2) . . ?
Mo4 O1 Cu1 141.40(13) . . ?
N1 C1 C2 122.3(3) . . ?
O11 Mo2 O12 105.07(13) . . ?
O11 Mo2 O10 100.44(11) . . ?
O12 Mo2 O10 101.54(10) . . ?
O11 Mo2 O13 101.50(10) . . ?
O12 Mo2 O13 96.52(10) . . ?
O10 Mo2 O13 146.74(9) . . ?
O11 Mo2 O8 89.95(11) . . ?
O12 Mo2 O8 162.77(9) . . ?
O10 Mo2 O8 83.56(8) . . ?
O13 Mo2 O8 71.79(8) . . ?
O11 Mo2 O6 161.19(11) . 2_666 ?
O12 Mo2 O6 93.62(9) . 2_666 ?
O10 Mo2 O6 77.34(8) . 2_666 ?
O13 Mo2 O6 73.83(8) . 2_666 ?
O8 Mo2 O6 71.26(7) . 2_666 ?
O11 Mo2 Mo3 136.59(9) . . ?
O12 Mo2 Mo3 84.65(8) . . ?
O10 Mo2 Mo3 119.25(6) . . ?
O13 Mo2 Mo3 35.13(6) . . ?
O8 Mo2 Mo3 78.55(5) . . ?
O6 Mo2 Mo3 41.92(5) 2_666 . ?
C6 N2 C7 123.6(3) . . ?
C3 C2 C1 119.1(3) . . ?
O14 Mo3 O7 105.51(11) . . ?
O14 Mo3 O8 101.77(12) . 2_666 ?
O7 Mo3 O8 96.95(10) . 2_666 ?
O14 Mo3 O13 99.92(11) . . ?
O7 Mo3 O13 95.87(10) . . ?
O8 Mo3 O13 150.78(9) 2_666 . ?
O14 Mo3 O6 96.86(10) . 2_666 ?
O7 Mo3 O6 157.62(9) . 2_666 ?
O8 Mo3 O6 79.04(8) 2_666 2_666 ?
O13 Mo3 O6 79.13(8) . 2_666 ?
O14 Mo3 O6 173.08(10) . . ?
O7 Mo3 O6 81.37(9) . . ?
O8 Mo3 O6 77.83(8) 2_666 . ?
O13 Mo3 O6 78.29(8) . . ?
O6 Mo3 O6 76.26(8) 2_666 . ?
O14 Mo3 Mo2 88.20(8) . . ?
O7 Mo3 Mo2 131.98(8) . . ?
O8 Mo3 Mo2 125.55(6) 2_666 . ?
O13 Mo3 Mo2 36.10(6) . . ?
O6 Mo3 Mo2 46.53(5) 2_666 . ?
O6 Mo3 Mo2 86.51(4) . . ?
Mo4 O3 Mo1 118.33(12) . . ?
C13 N3 C14 122.2(3) . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 C6 124.4(3) . . ?
C4 C3 C6 117.5(3) . . ?
O2 Mo4 O1 104.66(12) . . ?
O2 Mo4 O3 102.97(11) . . ?
O1 Mo4 O3 97.81(10) . . ?
O2 Mo4 O10 102.34(11) . 2_666 ?
O1 Mo4 O10 99.18(10) . 2_666 ?
O3 Mo4 O10 144.67(9) . 2_666 ?
O2 Mo4 O7 91.43(10) . . ?
O1 Mo4 O7 163.88(9) . . ?
O3 Mo4 O7 77.14(9) . . ?
O10 Mo4 O7 77.98(9) 2_666 . ?
O2 Mo4 O6 160.72(10) . . ?
O1 Mo4 O6 94.62(9) . . ?
O3 Mo4 O6 73.82(8) . . ?
O10 Mo4 O6 74.11(7) 2_666 . ?
O7 Mo4 O6 69.29(7) . . ?
C10 N4 C9 123.0(3) . . ?
C5 C4 C3 119.6(3) . . ?
N1 C5 C4 122.6(3) . . ?
Mo3 O6 Mo2 91.55(7) 2_666 2_666 ?
Mo3 O6 Mo3 103.74(8) 2_666 . ?
Mo2 O6 Mo3 97.74(7) 2_666 . ?
Mo3 O6 Mo1 91.87(7) 2_666 . ?
Mo2 O6 Mo1 163.27(9) 2_666 . ?
Mo3 O6 Mo1 97.34(7) . . ?
Mo3 O6 Mo4 163.40(9) 2_666 . ?
Mo2 O6 Mo4 85.77(6) 2_666 . ?
Mo3 O6 Mo4 92.86(7) . . ?
Mo1 O6 Mo4 86.29(7) . . ?
O16 C6 N2 123.7(3) . . ?
O16 C6 C3 119.1(3) . . ?
N2 C6 C3 117.2(3) . . ?
Mo3 O7 Mo4 116.47(11) . . ?
N2 C7 C8 112.9(3) . . ?
Mo3 O8 Mo1 109.14(9) 2_666 . ?
Mo3 O8 Mo2 110.70(9) 2_666 . ?
Mo1 O8 Mo2 103.54(10) . . ?
C9 C8 C7 114.1(3) . . ?
N4 C9 C8 114.8(4) . . ?
Mo2 O10 Mo4 116.97(10) . 2_666 ?
O15 C10 N4 123.3(4) . . ?
O15 C10 C11 119.2(3) . . ?
N4 C10 C11 117.3(3) . . ?
C15 C11 C12 118.6(3) . . ?
C15 C11 C10 118.1(3) . . ?
C12 C11 C10 123.2(3) . . ?
C13 C12 C11 119.5(3) . . ?
Mo3 O13 Mo2 108.77(10) . . ?
Mo3 O13 Mo1 110.37(9) . . ?
Mo2 O13 Mo1 103.91(9) . . ?
N3 C13 C12 120.2(3) . . ?
N3 C14 C15 119.8(3) . . ?
C14 C15 C11 119.7(3) . . ?

_refine_diff_density_max         0.899
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_complex6
_database_code_depnum_ccdc_archive 'CCDC 1476363'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H60 Cu3 Mo6 N8 O40 Te'
_chemical_formula_weight         2090.74

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.4320(7)
_cell_length_b                   12.9540(12)
_cell_length_c                   15.0230(14)
_cell_angle_alpha                102.275(2)
_cell_angle_beta                 104.021(2)
_cell_angle_gamma                97.420(2)
_cell_volume                     1527.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5460
_cell_measurement_theta_min      2.4441
_cell_measurement_theta_max      28.3311

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_F_000             1019
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.787
_shelx_estimated_absorpt_T_min   0.442
_shelx_estimated_absorpt_T_max   0.634
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8695
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.890
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5364
_reflns_number_gt                4632
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+4.7925P] 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         5323
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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_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
Te1 Te 0.0000 0.0000 0.0000 0.01091(11) Uani 1 2 d S . P . .
Mo1 Mo -0.18644(4) 0.10236(3) -0.16837(3) 0.01427(11) Uani 1 1 d . . . . .
Cu1 Cu 0.0000 0.5000 0.0000 0.01919(18) Uani 1 2 d S . P . .
O1 O -0.0996(4) 0.3402(3) 0.0280(2) 0.0235(7) Uani 1 1 d . . . . .
O1W O -0.0069(4) 0.5633(3) 0.1328(2) 0.0285(8) Uani 1 1 d . . . . .
H1WA H 0.0043 0.6285 0.1630 0.034 Uiso 1 1 d R U . . .
H1WB H -0.0159 0.5242 0.1707 0.034 Uiso 1 1 d R U . . .
N1 N -0.2302(5) 0.5248(3) -0.0483(3) 0.0231(9) Uani 1 1 d . . . . .
C1 C -0.4249(7) 0.6418(4) -0.0471(4) 0.0390(14) Uani 1 1 d . . . . .
H1A H -0.4480 0.7088 -0.0233 0.047 Uiso 1 1 calc R U . . .
Mo2 Mo -0.14808(4) 0.21826(3) 0.05210(3) 0.01397(11) Uani 1 1 d . . . . .
Cu2 Cu -0.64074(7) -0.03363(5) -0.26042(4) 0.02601(15) Uani 1 1 d . . . . .
C2 C -0.7010(9) 0.4134(6) -0.4855(5) 0.0564(18) Uani 1 1 d . . . . .
H2B H -0.7062 0.4618 -0.5268 0.068 Uiso 1 1 calc R U . . .
H2A H -0.6547 0.4561 -0.4205 0.068 Uiso 1 1 calc R U . . .
O2W O -0.7753(4) 0.0767(3) -0.2925(3) 0.0333(8) Uani 1 1 d . . . . .
H2WB H -0.8770 0.0605 -0.2940 0.040 Uiso 1 1 d R U . . .
H2WA H -0.7519 0.1444 -0.2849 0.040 Uiso 1 1 d R U . . .
N2 N -0.6640(5) -0.0978(4) -0.3982(3) 0.0295(10) Uani 1 1 d . . . . .
O2 O -0.3742(4) 0.0475(3) -0.2520(2) 0.0239(7) Uani 1 1 d . . . . .
Mo3 Mo 0.05523(4) 0.12457(3) 0.22283(3) 0.01483(11) Uani 1 1 d . . . . .
N3 N -0.5921(7) 0.3369(5) -0.5084(4) 0.0541(14) Uani 1 1 d . . . . .
H3B H -0.6182 0.2975 -0.5655 0.065 Uiso 1 1 calc R U . . .
C3 C -0.7163(10) -0.0445(5) -0.4636(4) 0.0548(18) Uani 1 1 d . . . . .
H3A H -0.7491 0.0204 -0.4441 0.066 Uiso 1 1 calc R U . . .
O3W O -0.5259(4) -0.1494(3) -0.2170(3) 0.0340(9) Uani 1 1 d . . . . .
H3WA H -0.4520 -0.1867 -0.2244 0.041 Uiso 1 1 d R U . . .
H3WB H -0.5821 -0.1772 -0.1852 0.041 Uiso 1 1 d R U . . .
O3 O -0.8954(4) -0.1422(3) -0.2737(2) 0.0224(7) Uani 1 1 d . . . . .
N4 N -0.7585(5) 0.3964(4) -0.2753(3) 0.0349(10) Uani 1 1 d . . . . .
H4B H -0.7551 0.4631 -0.2752 0.042 Uiso 1 1 calc R U . . .
C4 C -0.7243(11) -0.0799(6) -0.5576(5) 0.065(2) Uani 1 1 d . . . . .
H4A H -0.7607 -0.0399 -0.6004 0.077 Uiso 1 1 calc R U . . .
O4W O -0.6093(5) 0.0378(4) -0.1277(3) 0.0488(12) Uani 1 1 d . . . . .
H4WB H -0.5211 0.0852 -0.1128 0.059 Uiso 1 1 d R U . . .
H4WA H -0.6470 0.0440 -0.0796 0.059 Uiso 1 1 d R U . . .
O4 O -0.1253(4) 0.2259(3) -0.1861(2) 0.0237(7) Uani 1 1 d . . . . .
C5 C -0.6767(8) -0.1768(6) -0.5869(4) 0.0515(17) Uani 1 1 d . . . . .
H5A H -0.6867 -0.2057 -0.6506 0.062 Uiso 1 1 calc R U . . .
O5 O 0.0095(4) 0.1366(2) -0.0315(2) 0.0145(6) Uani 1 1 d . . . . .
O5W O -0.8765(7) -0.5472(4) -0.7411(3) 0.0648(14) Uani 1 1 d . . . . .
H5WA H -0.7722 -0.5311 -0.7149 0.078 Uiso 1 1 d R U . . .
H5WB H -0.9023 -0.6150 -0.7634 0.078 Uiso 1 1 d R U . . .
C6 C -0.6162(8) -0.2277(6) -0.5217(4) 0.0481(16) Uani 1 1 d . . . . .
O6 O -0.2963(4) 0.1413(2) -0.0685(2) 0.0183(6) Uani 1 1 d . . . . .
O6W O -0.8215(8) 0.6045(4) -0.3106(4) 0.0851(19) Uani 1 1 d . . . . .
H66 H -0.9224 0.5770 -0.3180 0.102 Uiso 1 1 d R U . . .
H67 H -0.7968 0.6630 -0.2674 0.102 Uiso 1 1 d R U . . .
O7 O -0.6207(5) 0.2784(3) -0.2131(4) 0.0565(13) Uani 1 1 d . . . . .
C7 C -0.5457(9) -0.3241(6) -0.5535(4) 0.0509(16) Uani 1 1 d . . . . .
O8 O 0.2356(4) 0.1804(3) 0.3103(2) 0.0266(8) Uani 1 1 d . . . . .
C8 C -0.8856(9) 0.2746(6) -0.4384(5) 0.0591(19) Uani 1 1 d . . . . .
H8A H -0.9822 0.2185 -0.4727 0.07(2) Uiso 1 1 calc R . . . .
H8B H -0.7884 0.2412 -0.4329 0.08(3) Uiso 1 1 calc R . . . .
O9 O -0.6125(7) -0.3879(5) -0.6323(3) 0.0777(18) Uani 1 1 d . . . . .
C9 C -0.3508(6) 0.4472(4) -0.1101(4) 0.0262(11) Uani 1 1 d . . . . .
H9A H -0.3262 0.3796 -0.1297 0.031 Uiso 1 1 calc R U . . .
O10 O -0.2951(4) 0.2318(3) 0.1136(2) 0.0227(7) Uani 1 1 d . . . . .
C10 C -0.5488(7) 0.5626(4) -0.1123(4) 0.0384(13) Uani 1 1 d . . . . .
H10A H -0.6557 0.5756 -0.1332 0.046 Uiso 1 1 calc R U . . .
O11 O -0.1796(4) -0.0516(2) -0.1172(2) 0.0148(6) Uani 1 1 d . . . . .
C11 C -0.5109(6) 0.4633(4) -0.1460(4) 0.0277(11) Uani 1 1 d . . . . .
O12 O 0.0474(4) 0.2372(2) 0.1582(2) 0.0175(6) Uani 1 1 d . . . . .
C12 C -0.6355(6) 0.3714(4) -0.2152(4) 0.0341(12) Uani 1 1 d . . . . .
O13 O -0.1396(4) 0.0521(2) 0.0762(2) 0.0138(6) Uani 1 1 d . . . . .
C13 C -0.2671(6) 0.6215(4) -0.0173(4) 0.0286(11) Uani 1 1 d . . . . .
H13A H -0.1838 0.6761 0.0255 0.034 Uiso 1 1 calc R U . . .
O14 O -0.0402(4) 0.0277(2) -0.2255(2) 0.0172(6) Uani 1 1 d . . . . .
C14 C -0.9001(7) 0.3174(5) -0.3420(4) 0.0433(14) Uani 1 1 d . . . . .
H14B H -0.9981 0.3501 -0.3477 0.052 Uiso 1 1 calc R U . . .
H14A H -0.9192 0.2572 -0.3145 0.052 Uiso 1 1 calc R U . . .
C15 C -0.8717(9) 0.3548(6) -0.4976(5) 0.0608(19) Uani 1 1 d . . . . .
H15B H -0.9188 0.3169 -0.5639 0.073 Uiso 1 1 calc R U . . .
H15A H -0.9395 0.4075 -0.4827 0.073 Uiso 1 1 calc R U . . .
C16 C -0.6158(8) -0.1874(6) -0.4275(4) 0.0460(16) Uani 1 1 d . . . . .
H16A H -0.5795 -0.2264 -0.3838 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O13 1.919(3) . ?
Te1 O13 1.919(3) 2 ?
Te1 O5 1.923(3) . ?
Te1 O5 1.923(3) 2 ?
Te1 O11 1.946(3) . ?
Te1 O11 1.946(3) 2 ?
Mo1 O4 1.712(3) . ?
Mo1 O2 1.719(3) . ?
Mo1 O14 1.913(3) . ?
Mo1 O6 1.958(3) . ?
Mo1 O5 2.221(3) . ?
Mo1 O11 2.287(3) . ?
Cu1 N1 1.994(4) 2_565 ?
Cu1 N1 1.994(4) . ?
Cu1 O1W 2.007(3) 2_565 ?
Cu1 O1W 2.007(3) . ?
Cu1 O1 2.293(3) 2_565 ?
Cu1 O1 2.293(3) . ?
O1 Mo2 1.715(3) . ?
N1 C9 1.337(6) . ?
N1 C13 1.343(6) . ?
C1 C13 1.375(7) . ?
C1 C10 1.379(8) . ?
Mo2 O10 1.722(3) . ?
Mo2 O6 1.911(3) . ?
Mo2 O12 1.943(3) . ?
Mo2 O5 2.252(3) . ?
Mo2 O13 2.264(3) . ?
Cu2 O4W 1.949(4) . ?
Cu2 O2W 2.002(4) . ?
Cu2 N2 2.011(4) . ?
Cu2 O3W 2.024(4) . ?
Cu2 O2 2.317(3) . ?
Cu2 O3 2.350(3) . ?
C2 N3 1.478(8) . ?
C2 C15 1.487(10) . ?
N2 C16 1.303(7) . ?
N2 C3 1.339(8) . ?
Mo3 O8 1.704(3) . ?
Mo3 O3 1.720(3) 2_455 ?
Mo3 O12 1.916(3) . ?
Mo3 O14 1.969(3) 2 ?
Mo3 O11 2.222(3) 2 ?
Mo3 O13 2.324(3) . ?
N3 C7 1.354(8) 2_454 ?
C3 C4 1.371(9) . ?
O3 Mo3 1.720(3) 2_455 ?
N4 C12 1.324(7) . ?
N4 C14 1.465(7) . ?
C4 C5 1.381(10) . ?
C5 C6 1.332(9) . ?
C6 C16 1.399(8) . ?
C6 C7 1.489(9) . ?
O7 C12 1.234(7) . ?
C7 O9 1.241(8) . ?
C7 N3 1.354(8) 2_454 ?
C8 C14 1.478(9) . ?
C8 C15 1.515(11) . ?
C9 C11 1.388(7) . ?
C10 C11 1.386(7) . ?
O11 Mo3 2.222(3) 2 ?
C11 C12 1.491(7) . ?
O14 Mo3 1.969(3) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Te1 O13 180.0 . 2 ?
O13 Te1 O5 85.34(12) . . ?
O13 Te1 O5 94.66(12) 2 . ?
O13 Te1 O5 94.66(12) . 2 ?
O13 Te1 O5 85.34(12) 2 2 ?
O5 Te1 O5 180.0 . 2 ?
O13 Te1 O11 94.91(12) . . ?
O13 Te1 O11 85.09(12) 2 . ?
O5 Te1 O11 84.81(12) . . ?
O5 Te1 O11 95.19(12) 2 . ?
O13 Te1 O11 85.09(12) . 2 ?
O13 Te1 O11 94.91(12) 2 2 ?
O5 Te1 O11 95.19(12) . 2 ?
O5 Te1 O11 84.81(12) 2 2 ?
O11 Te1 O11 180.00(14) . 2 ?
O4 Mo1 O2 105.80(16) . . ?
O4 Mo1 O14 97.92(14) . . ?
O2 Mo1 O14 100.75(14) . . ?
O4 Mo1 O6 101.01(15) . . ?
O2 Mo1 O6 91.75(14) . . ?
O14 Mo1 O6 153.52(13) . . ?
O4 Mo1 O5 92.75(13) . . ?
O2 Mo1 O5 158.46(13) . . ?
O14 Mo1 O5 87.12(12) . . ?
O6 Mo1 O5 73.70(11) . . ?
O4 Mo1 O11 161.41(13) . . ?
O2 Mo1 O11 92.15(13) . . ?
O14 Mo1 O11 73.50(11) . . ?
O6 Mo1 O11 82.87(12) . . ?
O5 Mo1 O11 70.71(10) . . ?
N1 Cu1 N1 180.0 2_565 . ?
N1 Cu1 O1W 89.22(15) 2_565 2_565 ?
N1 Cu1 O1W 90.78(15) . 2_565 ?
N1 Cu1 O1W 90.78(15) 2_565 . ?
N1 Cu1 O1W 89.23(15) . . ?
O1W Cu1 O1W 180.0 2_565 . ?
N1 Cu1 O1 91.55(14) 2_565 2_565 ?
N1 Cu1 O1 88.44(14) . 2_565 ?
O1W Cu1 O1 84.02(13) 2_565 2_565 ?
O1W Cu1 O1 95.99(13) . 2_565 ?
N1 Cu1 O1 88.44(14) 2_565 . ?
N1 Cu1 O1 91.56(14) . . ?
O1W Cu1 O1 95.99(12) 2_565 . ?
O1W Cu1 O1 84.01(13) . . ?
O1 Cu1 O1 180.0 2_565 . ?
Mo2 O1 Cu1 172.63(19) . . ?
C9 N1 C13 118.6(4) . . ?
C9 N1 Cu1 121.8(3) . . ?
C13 N1 Cu1 119.5(3) . . ?
C13 C1 C10 119.9(5) . . ?
O1 Mo2 O10 106.08(15) . . ?
O1 Mo2 O6 99.15(15) . . ?
O10 Mo2 O6 97.54(14) . . ?
O1 Mo2 O12 96.80(14) . . ?
O10 Mo2 O12 98.99(14) . . ?
O6 Mo2 O12 152.83(13) . . ?
O1 Mo2 O5 94.57(13) . . ?
O10 Mo2 O5 158.75(13) . . ?
O6 Mo2 O5 73.82(11) . . ?
O12 Mo2 O5 83.13(12) . . ?
O1 Mo2 O13 163.29(13) . . ?
O10 Mo2 O13 89.64(13) . . ?
O6 Mo2 O13 84.02(12) . . ?
O12 Mo2 O13 74.70(11) . . ?
O5 Mo2 O13 70.41(10) . . ?
O4W Cu2 O2W 86.84(18) . . ?
O4W Cu2 N2 175.94(18) . . ?
O2W Cu2 N2 91.44(17) . . ?
O4W Cu2 O3W 88.51(18) . . ?
O2W Cu2 O3W 172.11(14) . . ?
N2 Cu2 O3W 93.60(17) . . ?
O4W Cu2 O2 90.60(14) . . ?
O2W Cu2 O2 102.47(13) . . ?
N2 Cu2 O2 86.17(14) . . ?
O3W Cu2 O2 83.94(13) . . ?
O4W Cu2 O3 93.50(14) . . ?
O2W Cu2 O3 86.07(13) . . ?
N2 Cu2 O3 90.05(14) . . ?
O3W Cu2 O3 87.86(13) . . ?
O2 Cu2 O3 170.73(12) . . ?
N3 C2 C15 110.7(6) . . ?
C16 N2 C3 116.5(5) . . ?
C16 N2 Cu2 122.4(4) . . ?
C3 N2 Cu2 120.8(4) . . ?
Mo1 O2 Cu2 139.09(18) . . ?
O8 Mo3 O3 106.52(16) . 2_455 ?
O8 Mo3 O12 98.46(15) . . ?
O3 Mo3 O12 99.74(14) 2_455 . ?
O8 Mo3 O14 100.25(15) . 2 ?
O3 Mo3 O14 93.97(14) 2_455 2 ?
O12 Mo3 O14 152.57(13) . 2 ?
O8 Mo3 O11 94.95(14) . 2 ?
O3 Mo3 O11 157.09(13) 2_455 2 ?
O12 Mo3 O11 84.57(12) . 2 ?
O14 Mo3 O11 74.01(11) 2 2 ?
O8 Mo3 O13 163.47(14) . . ?
O3 Mo3 O13 89.35(13) 2_455 . ?
O12 Mo3 O13 73.74(11) . . ?
O14 Mo3 O13 82.83(11) 2 . ?
O11 Mo3 O13 70.12(10) 2 . ?
C7 N3 C2 125.2(6) 2_454 . ?
N2 C3 C4 124.0(7) . . ?
Mo3 O3 Cu2 134.04(17) 2_455 . ?
C12 N4 C14 124.0(5) . . ?
C3 C4 C5 118.1(7) . . ?
C6 C5 C4 118.5(6) . . ?
Te1 O5 Mo1 103.79(12) . . ?
Te1 O5 Mo2 102.28(12) . . ?
Mo1 O5 Mo2 93.25(11) . . ?
C5 C6 C16 119.6(6) . . ?
C5 C6 C7 117.1(6) . . ?
C16 C6 C7 123.2(6) . . ?
Mo2 O6 Mo1 114.31(15) . . ?
O9 C7 N3 123.4(7) . 2_454 ?
O9 C7 C6 120.6(6) . . ?
N3 C7 C6 116.0(6) 2_454 . ?
C14 C8 C15 116.6(6) . . ?
N1 C9 C11 122.8(5) . . ?
C1 C10 C11 118.8(5) . . ?
Te1 O11 Mo3 103.77(12) . 2 ?
Te1 O11 Mo1 100.68(12) . . ?
Mo3 O11 Mo1 93.52(11) 2 . ?
C10 C11 C9 118.1(5) . . ?
C10 C11 C12 123.3(5) . . ?
C9 C11 C12 118.5(5) . . ?
Mo3 O12 Mo2 116.11(15) . . ?
O7 C12 N4 124.0(5) . . ?
O7 C12 C11 119.5(5) . . ?
N4 C12 C11 116.5(5) . . ?
Te1 O13 Mo2 101.97(12) . . ?
Te1 O13 Mo3 100.96(12) . . ?
Mo2 O13 Mo3 91.03(10) . . ?
N1 C13 C1 121.6(5) . . ?
Mo1 O14 Mo3 115.58(14) . 2 ?
N4 C14 C8 116.9(5) . . ?
C2 C15 C8 116.3(6) . . ?
N2 C16 C6 123.1(6) . . ?

_refine_diff_density_max         1.316
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_complex7
_database_code_depnum_ccdc_archive 'CCDC 1476364'
_audit_update_record             
;
2016-06-20 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H58 Cu2 Mo6 N8 O38 Te'
_chemical_formula_weight         1993.18

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.4620(9)
_cell_length_b                   11.7360(13)
_cell_length_c                   15.3340(17)
_cell_angle_alpha                81.355(2)
_cell_angle_beta                 82.362(2)
_cell_angle_gamma                83.746(2)
_cell_volume                     1486.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3622
_cell_measurement_theta_min      2.3653
_cell_measurement_theta_max      28.1319

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.227
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.511
_shelx_estimated_absorpt_T_min   0.584
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10929
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.353
_diffrn_reflns_theta_max         28.138
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7286
_reflns_number_gt                5503
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+5.5501P] 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         7214
_refine_ls_number_parameters     397
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1217
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      1.016
_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_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
Te1 Te 0.0000 1.0000 0.0000 0.01598(10) Uani 1 2 d S . P . .
Mo1 Mo 0.17764(6) 0.88534(4) 0.17268(3) 0.02650(12) Uani 1 1 d . . . . .
Cu1 Cu 0.55787(7) 0.72674(5) 0.07939(4) 0.02666(15) Uani 1 1 d . . . . .
O1 O 0.3774(5) 0.8388(3) 0.1718(3) 0.0407(10) Uani 1 1 d . . . . .
N1 N 0.5046(5) 0.5897(4) 0.1703(3) 0.0271(9) Uani 1 1 d . . . . .
C1 C 0.0517(13) -0.6045(7) 0.6635(6) 0.077(3) Uani 1 1 d . . . . .
H1A H 0.0177 -0.6681 0.6440 0.092 Uiso 1 1 calc R U . . .
O1W O 0.7297(5) 0.6167(3) -0.0085(3) 0.0388(10) Uani 1 1 d . . . . .
H1WA H 0.7680 0.6507 -0.0585 0.047 Uiso 1 1 d R U . . .
H1WB H 0.7861 0.5528 0.0020 0.047 Uiso 1 1 d R U . . .
O2 O 0.3793(4) 0.6995(3) 0.0156(3) 0.0311(8) Uani 1 1 d . . . . .
Mo2 Mo 0.00277(6) 1.14522(4) 0.16660(3) 0.02659(12) Uani 1 1 d . . . . .
C2 C 0.1738(9) -0.4295(5) 0.6334(4) 0.0484(17) Uani 1 1 d . . . . .
O2W O 0.5786(6) 0.8701(4) -0.0067(3) 0.0630(16) Uani 1 1 d . . . . .
H2WA H 0.5363 0.8871 -0.0545 0.076 Uiso 1 1 d R U . . .
H2WB H 0.6633 0.9050 -0.0140 0.076 Uiso 1 1 d R U . . .
Mo3 Mo -0.17659(5) 1.26289(3) -0.00594(3) 0.02024(11) Uani 1 1 d . . . . .
N3 N 0.0287(7) -0.5928(5) 0.7497(4) 0.0509(15) Uani 1 1 d . . . . .
H3B H -0.0180 -0.6447 0.7868 0.061 Uiso 1 1 calc R U . . .
C3 C 0.1499(9) -0.4197(5) 0.7220(5) 0.0490(17) Uani 1 1 d . . . . .
H3A H 0.1837 -0.3569 0.7427 0.059 Uiso 1 1 calc R U . . .
O3W O 0.7359(4) 0.7613(3) 0.1383(3) 0.0350(9) Uani 1 1 d . . . . .
H3WA H 0.7222 0.7451 0.1945 0.042 Uiso 1 1 d R U . . .
H3WB H 0.8290 0.7840 0.1237 0.042 Uiso 1 1 d R U . . .
N4 N 0.2466(9) -0.2361(6) 0.5849(5) 0.074(2) Uani 1 1 d . . . . .
H4B H 0.1919 -0.2233 0.6345 0.088 Uiso 1 1 calc R U . . .
C4 C 0.0758(9) -0.5034(6) 0.7800(4) 0.0480(17) Uani 1 1 d . . . . .
H4A H 0.0585 -0.4977 0.8404 0.058 Uiso 1 1 calc R U . . .
O4W O 0.6895(6) 0.8948(5) 0.2702(4) 0.0620(14) Uani 1 1 d . . . . .
H77 H 0.7841 0.9147 0.2663 0.074 Uiso 1 1 d R U . . .
H78 H 0.6634 0.8658 0.3238 0.074 Uiso 1 1 d R U . . .
C5 C 0.3171(13) -0.1355(9) 0.5275(7) 0.089(3) Uani 1 1 d . U . . .
H5B H 0.3307 -0.0779 0.5644 0.106 Uiso 1 1 calc R U . . .
H5A H 0.4222 -0.1612 0.4999 0.106 Uiso 1 1 calc R U . . .
O5W O 0.4797(8) 0.8903(6) -0.1890(4) 0.0214(13) Uiso 0.5 1 d . . P . .
H60 H 0.4515 0.9564 -0.2163 0.026 Uiso 0.5 1 d R U P . .
H61 H 0.4002 0.8500 -0.1820 0.026 Uiso 0.5 1 d R U P . .
N6 N 0.3173(8) 0.2128(5) 0.3415(4) 0.0633(18) Uani 1 1 d . . . . .
H6B H 0.3772 0.1956 0.2946 0.095 Uiso 1 1 calc R U . . .
C6 C 0.1252(13) -0.5225(7) 0.6045(5) 0.077(3) Uani 1 1 d . . . . .
H6A H 0.1422 -0.5300 0.5444 0.092 Uiso 1 1 calc R U . . .
O6 O -0.1055(4) 1.2475(3) -0.1287(2) 0.0264(8) Uani 1 1 d . . . . .
O6W O 0.6370(13) 0.7426(10) 0.4180(7) 0.065(3) Uiso 0.5 1 d . . P . .
H66 H 0.6892 0.7182 0.4618 0.078 Uiso 0.5 1 d R U P . .
H67 H 0.5734 0.6924 0.4150 0.078 Uiso 0.5 1 d R U P . .
O7 O 0.0873(6) 0.8503(4) 0.2782(3) 0.0459(11) Uani 1 1 d . . . . .
C7 C 0.2371(12) 0.1210(8) 0.4025(7) 0.076(2) Uani 1 1 d . U . . .
H7C H 0.2341 0.1373 0.4629 0.10(4) Uiso 1 1 calc R . . . .
H7B H 0.1274 0.1238 0.3898 0.12(4) Uiso 1 1 calc R . . . .
O8 O -0.0515(4) 0.9788(3) 0.1270(2) 0.0219(7) Uani 1 1 d . . . . .
C8 C 0.2606(12) -0.3389(7) 0.5667(5) 0.070(3) Uani 1 1 d . . . . .
O9 O 0.1991(5) 1.0472(3) 0.1691(3) 0.0315(8) Uani 1 1 d . . . . .
C9 C 0.2257(15) -0.0861(11) 0.4633(8) 0.108(4) Uani 1 1 d . U . . .
H9B H 0.1242 -0.0539 0.4910 0.161 Uiso 1 1 calc R U . . .
H9A H 0.2035 -0.1453 0.4299 0.161 Uiso 1 1 calc R U . . .
O10 O 0.2081(4) 0.9254(3) 0.0221(2) 0.0213(7) Uani 1 1 d . . . . .
C10 C 0.3079(16) 0.0123(10) 0.3974(9) 0.106(4) Uani 1 1 d . U . . .
H10B H 0.4182 0.0101 0.4088 0.15(5) Uiso 1 1 calc R . . . .
H10C H 0.3091 -0.0042 0.3372 0.14(5) Uiso 1 1 calc R . . . .
O11 O 0.0537(4) 1.1526(3) 0.0129(2) 0.0199(7) Uani 1 1 d . . . . .
C11 C 0.2983(8) 0.3199(6) 0.3581(4) 0.0480(17) Uani 1 1 d . . . . .
O12 O -0.0850(6) 1.1168(4) 0.2737(3) 0.0456(11) Uani 1 1 d . . . . .
C12 C 0.3782(7) 0.4109(5) 0.2903(4) 0.0362(13) Uani 1 1 d . . . . .
O13 O 0.0867(5) 1.2734(3) 0.1587(3) 0.0366(9) Uani 1 1 d . . . . .
C13 C 0.4089(8) 0.5117(5) 0.3180(4) 0.0441(15) Uani 1 1 d . . . . .
H13A H 0.3871 0.5210 0.3777 0.053 Uiso 1 1 calc R U . . .
O14 O -0.1969(4) 1.2051(3) 0.1165(2) 0.0270(8) Uani 1 1 d . . . . .
C14 C 0.4723(8) 0.5990(5) 0.2569(4) 0.0383(14) Uani 1 1 d . . . . .
H14A H 0.4932 0.6664 0.2767 0.046 Uiso 1 1 calc R U . . .
C15 C 0.4785(7) 0.4907(5) 0.1438(4) 0.0339(12) Uani 1 1 d . . . . .
H15A H 0.5014 0.4830 0.0839 0.041 Uiso 1 1 calc R U . . .
O15 O -0.0951(5) 1.3891(3) -0.0055(3) 0.0321(8) Uani 1 1 d . . . . .
O16 O 0.2175(8) 0.3510(5) 0.4246(4) 0.0754(18) Uani 1 1 d . . . . .
C16 C 0.4190(8) 0.3994(5) 0.2017(4) 0.0390(14) Uani 1 1 d . . . . .
H16A H 0.4064 0.3307 0.1812 0.047 Uiso 1 1 calc R U . . .
O31 O 0.3464(11) -0.3674(6) 0.5034(5) 0.118(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O8 1.923(3) 2_575 ?
Te1 O8 1.923(3) . ?
Te1 O10 1.928(3) . ?
Te1 O10 1.928(3) 2_575 ?
Te1 O11 1.940(3) . ?
Te1 O11 1.940(3) 2_575 ?
Mo1 O7 1.706(4) . ?
Mo1 O1 1.718(4) . ?
Mo1 O9 1.919(4) . ?
Mo1 O6 1.973(3) 2_575 ?
Mo1 O8 2.262(4) . ?
Mo1 O10 2.272(3) . ?
Cu1 O3W 1.963(4) . ?
Cu1 O2 1.984(4) . ?
Cu1 O2W 1.985(4) . ?
Cu1 N1 2.012(4) . ?
Cu1 O1W 2.278(4) . ?
Cu1 O1 2.370(5) . ?
N1 C15 1.335(7) . ?
N1 C14 1.340(7) . ?
C1 N3 1.337(11) . ?
C1 C6 1.360(11) . ?
O2 Mo3 1.744(4) 2_575 ?
Mo2 O12 1.711(4) . ?
Mo2 O13 1.714(4) . ?
Mo2 O9 1.916(4) . ?
Mo2 O14 1.965(4) . ?
Mo2 O8 2.240(3) . ?
Mo2 O11 2.329(3) . ?
C2 C6 1.359(11) . ?
C2 C3 1.368(9) . ?
C2 C8 1.535(9) . ?
Mo3 O15 1.702(4) . ?
Mo3 O2 1.744(4) 2_575 ?
Mo3 O14 1.889(4) . ?
Mo3 O6 1.927(4) . ?
Mo3 O11 2.246(3) . ?
Mo3 O10 2.308(3) 2_575 ?
N3 C4 1.326(9) . ?
C3 C4 1.368(8) . ?
N4 C8 1.269(10) . ?
N4 C5 1.492(10) . ?
C5 C9 1.356(14) . ?
N6 C11 1.309(9) . ?
N6 C7 1.477(9) . ?
O6 Mo1 1.973(3) 2_575 ?
C7 C10 1.357(14) . ?
C8 O31 1.200(9) . ?
C9 C10 1.573(14) . ?
O10 Mo3 2.308(3) 2_575 ?
C11 O16 1.229(9) . ?
C11 C12 1.521(8) . ?
C12 C13 1.377(9) . ?
C12 C16 1.380(8) . ?
C13 C14 1.383(8) . ?
C15 C16 1.380(7) . ?

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
O8 Te1 O8 180.0 2_575 . ?
O8 Te1 O10 94.20(15) 2_575 . ?
O8 Te1 O10 85.80(15) . . ?
O8 Te1 O10 85.80(15) 2_575 2_575 ?
O8 Te1 O10 94.20(15) . 2_575 ?
O10 Te1 O10 180.00(8) . 2_575 ?
O8 Te1 O11 94.11(14) 2_575 . ?
O8 Te1 O11 85.89(14) . . ?
O10 Te1 O11 94.12(14) . . ?
O10 Te1 O11 85.88(14) 2_575 . ?
O8 Te1 O11 85.89(14) 2_575 2_575 ?
O8 Te1 O11 94.11(14) . 2_575 ?
O10 Te1 O11 85.89(14) . 2_575 ?
O10 Te1 O11 94.11(14) 2_575 2_575 ?
O11 Te1 O11 180.0 . 2_575 ?
O7 Mo1 O1 107.6(2) . . ?
O7 Mo1 O9 101.70(19) . . ?
O1 Mo1 O9 97.04(18) . . ?
O7 Mo1 O6 93.89(18) . 2_575 ?
O1 Mo1 O6 98.71(17) . 2_575 ?
O9 Mo1 O6 153.32(15) . 2_575 ?
O7 Mo1 O8 92.11(19) . . ?
O1 Mo1 O8 159.85(17) . . ?
O9 Mo1 O8 74.25(14) . . ?
O6 Mo1 O8 83.76(14) 2_575 . ?
O7 Mo1 O10 159.49(19) . . ?
O1 Mo1 O10 90.74(18) . . ?
O9 Mo1 O10 84.62(14) . . ?
O6 Mo1 O10 73.80(13) 2_575 . ?
O8 Mo1 O10 70.62(12) . . ?
O3W Cu1 O2 177.00(16) . . ?
O3W Cu1 O2W 90.84(18) . . ?
O2 Cu1 O2W 86.15(17) . . ?
O3W Cu1 N1 93.86(17) . . ?
O2 Cu1 N1 89.12(17) . . ?
O2W Cu1 N1 172.0(2) . . ?
O3W Cu1 O1W 90.65(16) . . ?
O2 Cu1 O1W 89.57(16) . . ?
O2W Cu1 O1W 93.4(2) . . ?
N1 Cu1 O1W 93.01(17) . . ?
O3W Cu1 O1 89.69(16) . . ?
O2 Cu1 O1 90.13(15) . . ?
O2W Cu1 O1 87.4(2) . . ?
N1 Cu1 O1 86.20(17) . . ?
O1W Cu1 O1 179.16(15) . . ?
Mo1 O1 Cu1 133.1(2) . . ?
C15 N1 C14 117.9(5) . . ?
C15 N1 Cu1 119.8(4) . . ?
C14 N1 Cu1 121.6(4) . . ?
N3 C1 C6 119.3(8) . . ?
Mo3 O2 Cu1 143.4(2) 2_575 . ?
O12 Mo2 O13 106.5(2) . . ?
O12 Mo2 O9 102.0(2) . . ?
O13 Mo2 O9 96.41(18) . . ?
O12 Mo2 O14 95.5(2) . . ?
O13 Mo2 O14 98.60(18) . . ?
O9 Mo2 O14 152.69(15) . . ?
O12 Mo2 O8 94.82(17) . . ?
O13 Mo2 O8 158.31(16) . . ?
O9 Mo2 O8 74.82(14) . . ?
O14 Mo2 O8 82.97(14) . . ?
O12 Mo2 O11 161.45(18) . . ?
O13 Mo2 O11 89.46(16) . . ?
O9 Mo2 O11 85.15(14) . . ?
O14 Mo2 O11 72.35(13) . . ?
O8 Mo2 O11 70.29(11) . . ?
C6 C2 C3 119.6(6) . . ?
C6 C2 C8 119.7(7) . . ?
C3 C2 C8 120.6(7) . . ?
O15 Mo3 O2 106.04(18) . 2_575 ?
O15 Mo3 O14 100.76(18) . . ?
O2 Mo3 O14 97.83(17) 2_575 . ?
O15 Mo3 O6 96.53(17) . . ?
O2 Mo3 O6 98.11(17) 2_575 . ?
O14 Mo3 O6 152.19(15) . . ?
O15 Mo3 O11 93.95(15) . . ?
O2 Mo3 O11 159.87(15) 2_575 . ?
O14 Mo3 O11 75.66(14) . . ?
O6 Mo3 O11 81.59(14) . . ?
O15 Mo3 O10 162.63(16) . 2_575 ?
O2 Mo3 O10 89.82(15) 2_575 2_575 ?
O14 Mo3 O10 83.65(14) . 2_575 ?
O6 Mo3 O10 73.77(13) . 2_575 ?
O11 Mo3 O10 70.69(11) . 2_575 ?
C4 N3 C1 122.0(6) . . ?
C2 C3 C4 119.2(7) . . ?
C8 N4 C5 125.4(8) . . ?
N3 C4 C3 119.8(7) . . ?
C9 C5 N4 113.0(9) . . ?
C11 N6 C7 120.7(7) . . ?
C2 C6 C1 120.1(8) . . ?
Mo3 O6 Mo1 115.77(17) . 2_575 ?
C10 C7 N6 114.6(9) . . ?
Te1 O8 Mo2 103.75(14) . . ?
Te1 O8 Mo1 102.02(14) . . ?
Mo2 O8 Mo1 91.87(13) . . ?
O31 C8 N4 122.1(8) . . ?
O31 C8 C2 120.4(7) . . ?
N4 C8 C2 117.4(6) . . ?
Mo2 O9 Mo1 115.04(19) . . ?
C5 C9 C10 112.8(11) . . ?
Te1 O10 Mo1 101.52(14) . . ?
Te1 O10 Mo3 100.78(14) . 2_575 ?
Mo1 O10 Mo3 92.30(12) . 2_575 ?
C7 C10 C9 115.2(11) . . ?
Te1 O11 Mo3 102.61(14) . . ?
Te1 O11 Mo2 100.05(13) . . ?
Mo3 O11 Mo2 91.39(12) . . ?
O16 C11 N6 123.6(6) . . ?
O16 C11 C12 118.5(6) . . ?
N6 C11 C12 117.9(6) . . ?
C13 C12 C16 117.7(5) . . ?
C13 C12 C11 118.5(6) . . ?
C16 C12 C11 123.7(6) . . ?
C12 C13 C14 119.9(6) . . ?
Mo3 O14 Mo2 116.30(18) . . ?
N1 C14 C13 122.2(5) . . ?
N1 C15 C16 122.8(5) . . ?
C15 C16 C12 119.4(5) . . ?

_refine_diff_density_max         2.635
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.202

####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1476365'
_audit_update_record             
;
2016-05-31 deposited with the CCDC.
2016-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H40 Cu4 Mo8 N4 O39'
_chemical_formula_weight         1958.22

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.4465(5)
_cell_length_b                   11.4498(6)
_cell_length_c                   12.0173(6)
_cell_angle_alpha                79.0310(10)
_cell_angle_beta                 69.5300(10)
_cell_angle_gamma                80.4040(10)
_cell_volume                     1188.37(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4195
_cell_measurement_theta_min      2.3151
_cell_measurement_theta_max      28.2946

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.736
_exptl_crystal_F_000             938
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    3.896
_shelx_estimated_absorpt_T_min   0.388
_shelx_estimated_absorpt_T_max   0.557
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8853
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.823
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5906
_reflns_number_gt                5133
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5867
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_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_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 0.56959(3) 0.77882(2) 0.47310(2) 0.01096(6) Uani 1 1 d . . . . .
Cu1 Cu 0.19743(4) 0.96446(3) 0.63580(3) 0.01286(8) Uani 1 1 d . . . . .
O1W O -0.0263(3) 0.2879(3) 0.7806(2) 0.0395(7) Uani 1 1 d . . . . .
H1WA H 0.0463 0.3184 0.7235 0.047 Uiso 1 1 d R U . . .
HWAB H -0.130(7) 0.326(6) 0.797(5) 0.11(2) Uiso 1 1 d . . . . .
C1 C 0.2381(4) 1.0204(3) 0.8456(3) 0.0212(7) Uani 1 1 d . . . . .
H1A H 0.2070 1.0970 0.8140 0.025 Uiso 1 1 calc R U . . .
N1 N 0.2467(3) 0.9292(3) 0.7874(2) 0.0195(6) Uani 1 1 d . . . . .
O1 O 0.4011(2) 0.85517(19) 0.54749(19) 0.0193(5) Uani 1 1 d . . . . .
Mo2 Mo 0.83099(3) 0.60646(2) 0.57278(2) 0.01269(6) Uani 1 1 d . . . . .
Cu2 Cu 0.03746(4) 0.87286(3) 0.47716(3) 0.01274(8) Uani 1 1 d . . . . .
O2W O 0.6352(4) 0.9205(4) 0.7041(3) 0.0563(10) Uani 1 1 d . . . . .
H2WB H 0.6291 0.8456 0.7213 0.068 Uiso 1 1 d R U . . .
H2WA H 0.670(8) 0.920(7) 0.761(6) 0.13(3) Uiso 1 1 d . . . . .
C2 C 0.2730(4) 1.0064(3) 0.9495(3) 0.0241(7) Uani 1 1 d . . . . .
N2 N 0.2961(3) 1.2122(3) 0.9483(3) 0.0297(7) Uani 1 1 d . . . . .
H2A H 0.3354 1.2137 0.8718 0.036 Uiso 1 1 calc R U . . .
O2 O 0.0514(3) 0.8266(2) 0.6887(2) 0.0250(5) Uani 1 1 d . . . . .
H23 H -0.0311 0.8374 0.7515 0.030 Uiso 1 1 d R U . . .
H24 H 0.0824 0.7537 0.6800 0.030 Uiso 1 1 d R U . . .
Mo3 Mo 0.68025(3) 0.49648(2) 0.39796(2) 0.00973(6) Uani 1 1 d . . . . .
C3 C 0.2938(4) 0.8188(3) 0.8308(3) 0.0292(8) Uani 1 1 d . . . . .
H3A H 0.3029 0.7553 0.7897 0.035 Uiso 1 1 calc R U . . .
O3 O -0.0297(3) 1.0760(2) 0.7203(2) 0.0250(5) Uani 1 1 d . . . . .
H25 H -0.1015 1.0297 0.7780 0.030 Uiso 1 1 d R U . . .
H28 H -0.038(4) 1.138(4) 0.741(3) 0.031(12) Uiso 1 1 d . . . . .
O4 O 0.1386(2) 1.00437(18) 0.49147(17) 0.0123(4) Uani 1 1 d . . . . .
H26 H 0.2105 1.0148 0.4401 0.015 Uiso 1 1 d R U . . .
Mo4 Mo 0.62215(3) 0.32344(2) 0.65650(2) 0.01023(6) Uani 1 1 d . . . . .
C4 C 0.3295(5) 0.7972(4) 0.9366(3) 0.0362(9) Uani 1 1 d . . . . .
H4A H 0.3603 0.7199 0.9666 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3186(4) 0.8912(4) 0.9961(3) 0.0329(9) Uani 1 1 d . . . . .
H5A H 0.3416 0.8781 1.0670 0.040 Uiso 1 1 calc R U . . .
O5 O 0.2245(2) 0.77288(19) 0.4162(2) 0.0176(5) Uani 1 1 d . . . . .
C6 C 0.2570(4) 1.1095(3) 1.0139(3) 0.0245(7) Uani 1 1 d . . . . .
O6 O -0.0756(2) 0.73584(19) 0.5181(2) 0.0203(5) Uani 1 1 d . . . . .
C7 C 0.2769(4) 1.3244(3) 0.9968(3) 0.0344(9) Uani 1 1 d . . . . .
H11A H 0.3689 1.3637 0.9584 0.041 Uiso 1 1 calc R U . . .
H11B H 0.2618 1.3065 1.0821 0.041 Uiso 1 1 calc R U . . .
O7 O 0.6968(2) 0.88566(19) 0.41079(19) 0.0176(5) Uani 1 1 d . . . . .
O8 O 0.6279(2) 0.70421(19) 0.60500(18) 0.0141(4) Uani 1 1 d . . . . .
C8 C 0.1420(6) 1.4093(5) 0.9769(4) 0.0562(11) Uani 1 1 d . . . . .
H12A H 0.1567 1.4189 0.8909 0.067 Uiso 1 1 calc R U . . .
O9 O 0.8203(3) 0.5718(2) 0.7180(2) 0.0272(6) Uani 1 1 d . . . . .
C9 C 0.0057(11) 1.3871(10) 1.0318(8) 0.0562(11) Uani 0.5 1 d . . P . .
H13A H -0.0149 1.3833 1.1172 0.067 Uiso 0.5 1 calc R U P . .
H13B H -0.0052 1.3089 1.0178 0.067 Uiso 0.5 1 calc R U P . .
C9' C 0.1170(11) 1.5185(9) 1.0064(8) 0.0562(11) Uani 0.5 1 d . . P . .
H13C H 0.2130 1.5527 0.9731 0.067 Uiso 0.5 1 calc R U P . .
H13D H 0.0887 1.5103 1.0930 0.067 Uiso 0.5 1 calc R U P . .
O10 O 1.0000 0.5000 0.5000 0.0209(7) Uani 1 2 d S . P . .
O11 O 0.7622(2) 0.63428(18) 0.39865(18) 0.0131(4) Uani 1 1 d . . . . .
O12 O 0.5905(2) 0.54563(19) 0.28918(18) 0.0150(4) Uani 1 1 d . . . . .
O13 O 0.5372(2) 0.38297(18) 0.50085(17) 0.0111(4) Uani 1 1 d . . . . .
O14 O 0.4677(2) 0.22438(18) 0.67961(18) 0.0134(4) Uani 1 1 d . . . . .
O15 O 0.6325(3) 0.3150(2) 0.79623(19) 0.0216(5) Uani 1 1 d . . . . .
O16 O 0.8332(2) 0.4023(2) 0.3307(2) 0.0189(5) Uani 1 1 d . . . . .
O17 O 0.7057(2) 0.46998(18) 0.57320(17) 0.0121(4) Uani 1 1 d . . . . .
O18 O 0.2066(3) 1.0951(2) 1.1266(2) 0.0330(6) 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 1.713(2) . ?
Mo1 O7 1.736(2) . ?
Mo1 O8 1.867(2) . ?
Mo1 O14 1.994(2) 2_666 ?
Mo1 O13 2.175(2) 2_666 ?
Mo1 O11 2.296(2) . ?
Cu1 O4 1.9530(19) . ?
Cu1 N1 1.987(3) . ?
Cu1 O7 2.018(2) 2_676 ?
Cu1 O2 2.128(2) . ?
Cu1 O1 2.161(2) . ?
Cu1 O3 2.307(3) . ?
C1 N1 1.340(4) . ?
C1 C2 1.375(4) . ?
N1 C3 1.339(4) . ?
Mo2 O9 1.686(2) . ?
Mo2 O6 1.751(2) 1_655 ?
Mo2 O10 1.8921(3) . ?
Mo2 O8 2.003(2) . ?
Mo2 O17 2.110(2) . ?
Mo2 O11 2.352(2) . ?
Cu2 O5 1.926(2) . ?
Cu2 O6 1.934(2) . ?
Cu2 O4 1.967(2) 2_576 ?
Cu2 O4 1.975(2) . ?
Cu2 O3 2.358(2) 2_576 ?
Cu2 Cu2 2.9879(7) 2_576 ?
C2 C5 1.391(5) . ?
C2 C6 1.491(5) . ?
N2 C6 1.315(4) . ?
N2 C7 1.469(5) . ?
Mo3 O16 1.703(2) . ?
Mo3 O12 1.755(2) . ?
Mo3 O11 1.872(2) . ?
Mo3 O13 1.9621(19) . ?
Mo3 O17 2.1614(19) . ?
Mo3 O13 2.356(2) 2_666 ?
C3 C4 1.394(5) . ?
O3 Cu2 2.358(2) 2_576 ?
O4 Cu2 1.967(2) 2_576 ?
Mo4 O15 1.700(2) . ?
Mo4 O5 1.740(2) 2_666 ?
Mo4 O14 1.908(2) . ?
Mo4 O17 1.921(2) . ?
Mo4 O13 2.2338(19) . ?
Mo4 O12 2.272(2) 2_666 ?
C4 C5 1.374(6) . ?
O5 Mo4 1.740(2) 2_666 ?
C6 O18 1.256(4) . ?
O6 Mo2 1.751(2) 1_455 ?
C7 C8 1.529(6) . ?
O7 Cu1 2.018(2) 2_676 ?
C8 C9 1.269(11) . ?
C8 C9' 1.326(11) . ?
C9 C9' 1.577(12) 2_587 ?
C9 C9' 1.895(16) . ?
C9' C9 1.577(12) 2_587 ?
O10 Mo2 1.8921(3) 2_766 ?
O12 Mo4 2.272(2) 2_666 ?
O13 Mo1 2.175(2) 2_666 ?
O13 Mo3 2.356(2) 2_666 ?
O14 Mo1 1.994(2) 2_666 ?

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 105.32(10) . . ?
O1 Mo1 O8 98.85(9) . . ?
O7 Mo1 O8 100.96(9) . . ?
O1 Mo1 O14 99.32(9) . 2_666 ?
O7 Mo1 O14 94.54(9) . 2_666 ?
O8 Mo1 O14 152.01(9) . 2_666 ?
O1 Mo1 O13 92.19(9) . 2_666 ?
O7 Mo1 O13 160.44(10) . 2_666 ?
O8 Mo1 O13 84.52(8) . 2_666 ?
O14 Mo1 O13 73.69(8) 2_666 2_666 ?
O1 Mo1 O11 165.15(9) . . ?
O7 Mo1 O11 89.34(9) . . ?
O8 Mo1 O11 75.54(8) . . ?
O14 Mo1 O11 81.53(8) 2_666 . ?
O13 Mo1 O11 73.73(7) 2_666 . ?
O4 Cu1 N1 176.80(10) . . ?
O4 Cu1 O7 89.94(8) . 2_676 ?
N1 Cu1 O7 89.98(10) . 2_676 ?
O4 Cu1 O2 86.24(9) . . ?
N1 Cu1 O2 93.35(10) . . ?
O7 Cu1 O2 170.28(9) 2_676 . ?
O4 Cu1 O1 92.42(8) . . ?
N1 Cu1 O1 90.78(10) . . ?
O7 Cu1 O1 93.28(9) 2_676 . ?
O2 Cu1 O1 95.80(9) . . ?
O4 Cu1 O3 83.59(8) . . ?
N1 Cu1 O3 93.22(10) . . ?
O7 Cu1 O3 89.42(9) 2_676 . ?
O2 Cu1 O3 81.29(9) . . ?
O1 Cu1 O3 175.19(9) . . ?
N1 C1 C2 123.3(3) . . ?
C3 N1 C1 118.9(3) . . ?
C3 N1 Cu1 122.5(2) . . ?
C1 N1 Cu1 118.5(2) . . ?
Mo1 O1 Cu1 175.41(13) . . ?
O9 Mo2 O6 105.80(12) . 1_655 ?
O9 Mo2 O10 101.24(9) . . ?
O6 Mo2 O10 95.86(7) 1_655 . ?
O9 Mo2 O8 95.26(10) . . ?
O6 Mo2 O8 91.12(9) 1_655 . ?
O10 Mo2 O8 159.55(6) . . ?
O9 Mo2 O17 96.28(10) . . ?
O6 Mo2 O17 157.58(9) 1_655 . ?
O10 Mo2 O17 83.39(5) . . ?
O8 Mo2 O17 82.88(8) . . ?
O9 Mo2 O11 160.43(9) . . ?
O6 Mo2 O11 89.53(9) 1_655 . ?
O10 Mo2 O11 88.92(5) . . ?
O8 Mo2 O11 71.90(8) . . ?
O17 Mo2 O11 68.05(7) . . ?
O5 Cu2 O6 90.31(9) . . ?
O5 Cu2 O4 168.51(9) . 2_576 ?
O6 Cu2 O4 97.05(9) . 2_576 ?
O5 Cu2 O4 94.33(9) . . ?
O6 Cu2 O4 161.62(9) . . ?
O4 Cu2 O4 81.43(9) 2_576 . ?
O5 Cu2 O3 88.56(9) . 2_576 ?
O6 Cu2 O3 95.75(9) . 2_576 ?
O4 Cu2 O3 81.96(8) 2_576 2_576 ?
O4 Cu2 O3 102.13(9) . 2_576 ?
O5 Cu2 Cu2 134.02(7) . 2_576 ?
O6 Cu2 Cu2 135.09(7) . 2_576 ?
O4 Cu2 Cu2 40.82(6) 2_576 2_576 ?
O4 Cu2 Cu2 40.60(6) . 2_576 ?
O3 Cu2 Cu2 92.68(7) 2_576 2_576 ?
C1 C2 C5 117.8(3) . . ?
C1 C2 C6 121.7(3) . . ?
C5 C2 C6 120.4(3) . . ?
C6 N2 C7 124.4(3) . . ?
O16 Mo3 O12 104.08(10) . . ?
O16 Mo3 O11 104.67(10) . . ?
O12 Mo3 O11 101.90(9) . . ?
O16 Mo3 O13 101.52(10) . . ?
O12 Mo3 O13 97.32(9) . . ?
O11 Mo3 O13 142.38(9) . . ?
O16 Mo3 O17 98.30(9) . . ?
O12 Mo3 O17 157.15(9) . . ?
O11 Mo3 O17 76.40(8) . . ?
O13 Mo3 O17 73.48(8) . . ?
O16 Mo3 O13 176.62(9) . 2_666 ?
O12 Mo3 O13 77.35(8) . 2_666 ?
O11 Mo3 O13 77.88(8) . 2_666 ?
O13 Mo3 O13 75.20(9) . 2_666 ?
O17 Mo3 O13 80.06(7) . 2_666 ?
N1 C3 C4 121.2(4) . . ?
Cu1 O3 Cu2 85.36(8) . 2_576 ?
Cu1 O4 Cu2 107.59(10) . 2_576 ?
Cu1 O4 Cu2 109.74(9) . . ?
Cu2 O4 Cu2 98.57(8) 2_576 . ?
O15 Mo4 O5 105.21(11) . 2_666 ?
O15 Mo4 O14 103.86(10) . . ?
O5 Mo4 O14 96.83(10) 2_666 . ?
O15 Mo4 O17 103.59(10) . . ?
O5 Mo4 O17 96.69(9) 2_666 . ?
O14 Mo4 O17 144.88(8) . . ?
O15 Mo4 O13 158.98(9) . . ?
O5 Mo4 O13 95.79(9) 2_666 . ?
O14 Mo4 O13 73.92(8) . . ?
O17 Mo4 O13 72.57(8) . . ?
O15 Mo4 O12 88.19(9) . 2_666 ?
O5 Mo4 O12 166.58(9) 2_666 2_666 ?
O14 Mo4 O12 78.86(8) . 2_666 ?
O17 Mo4 O12 80.54(8) . 2_666 ?
O13 Mo4 O12 70.83(7) . 2_666 ?
C5 C4 C3 119.4(3) . . ?
C4 C5 C2 119.5(3) . . ?
Mo4 O5 Cu2 169.49(14) 2_666 . ?
O18 C6 N2 123.3(3) . . ?
O18 C6 C2 119.3(3) . . ?
N2 C6 C2 117.4(3) . . ?
Mo2 O6 Cu2 171.88(14) 1_455 . ?
N2 C7 C8 112.0(4) . . ?
Mo1 O7 Cu1 165.76(14) . 2_676 ?
Mo1 O8 Mo2 117.70(10) . . ?
C9 C8 C9' 93.8(7) . . ?
C9 C8 C7 122.1(6) . . ?
C9' C8 C7 119.5(6) . . ?
C8 C9 C9' 114.5(9) . 2_587 ?
C8 C9 C9' 44.3(5) . . ?
C9' C9 C9' 86.0(8) 2_587 . ?
C8 C9' C9 119.8(9) . 2_587 ?
C8 C9' C9 41.9(5) . . ?
C9 C9' C9 94.0(8) 2_587 . ?
Mo2 O10 Mo2 180.0 2_766 . ?
Mo3 O11 Mo1 109.76(9) . . ?
Mo3 O11 Mo2 107.77(9) . . ?
Mo1 O11 Mo2 90.90(7) . . ?
Mo3 O12 Mo4 115.47(10) . 2_666 ?
Mo3 O13 Mo1 150.04(11) . 2_666 ?
Mo3 O13 Mo4 102.30(8) . . ?
Mo1 O13 Mo4 94.33(7) 2_666 . ?
Mo3 O13 Mo3 104.80(9) . 2_666 ?
Mo1 O13 Mo3 97.88(7) 2_666 2_666 ?
Mo4 O13 Mo3 96.17(8) . 2_666 ?
Mo4 O14 Mo1 111.89(9) . 2_666 ?
Mo4 O17 Mo2 146.58(10) . . ?
Mo4 O17 Mo3 106.40(9) . . ?
Mo2 O17 Mo3 106.57(8) . . ?

_refine_diff_density_max         1.106
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.128

