# 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_dv13
_database_code_depnum_ccdc_archive 'CCDC 1453048'
_audit_update_record             
;
2016-02-12 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H32 Cu La N10 O11 W'
_chemical_formula_weight         1046.91

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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1178(4)
_cell_length_b                   26.4901(7)
_cell_length_c                   13.3948(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.003(3)
_cell_angle_gamma                90
_cell_volume                     3524.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    33802
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      33.67

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    5.114
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1292
_exptl_absorpt_correction_T_max  0.3428
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32468
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9363
_reflns_number_gt                7754
_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       X-Area
_computing_cell_refinement       X-Area
_computing_data_reduction        X-Area
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0424P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00264(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9363
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_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
C1 C 0.9244(7) 0.0567(3) 0.6272(5) 0.0648(19) Uani 1 1 d . . . . .
H1A H 0.8642 0.0303 0.5979 0.097 Uiso 1 1 calc R U . . .
H1B H 0.9558 0.0747 0.5741 0.097 Uiso 1 1 calc R U . . .
H1C H 0.9997 0.0422 0.6726 0.097 Uiso 1 1 calc R U . . .
C2 C 0.9280(6) 0.1314(3) 0.7299(4) 0.0499(15) Uani 1 1 d . . . . .
C3 C 1.0594(7) 0.1418(4) 0.7214(5) 0.068(2) Uani 1 1 d . . . . .
H3 H 1.1051 0.1209 0.6836 0.082 Uiso 1 1 calc R U . . .
C4 C 1.1217(8) 0.1845(4) 0.7710(6) 0.089(3) Uani 1 1 d . . . . .
H4 H 1.2097 0.1922 0.7656 0.107 Uiso 1 1 calc R U . . .
C5 C 1.0559(8) 0.2145(4) 0.8264(6) 0.079(3) Uani 1 1 d . . . . .
H5 H 1.0992 0.2428 0.8578 0.095 Uiso 1 1 calc R U . . .
C6 C 0.9228(7) 0.2039(3) 0.8379(5) 0.0593(18) Uani 1 1 d . . . . .
C7 C 0.8577(6) 0.1613(2) 0.7866(4) 0.0476(14) Uani 1 1 d . . . . .
C8 C 0.8574(9) 0.2377(3) 0.8989(5) 0.073(2) Uani 1 1 d . . . . .
H8 H 0.9024 0.2674 0.9210 0.088 Uiso 1 1 calc R U . . .
C9 C 0.6815(9) 0.2671(2) 0.9822(5) 0.077(3) Uani 1 1 d . . . . .
H9A H 0.6243 0.2896 0.9356 0.092 Uiso 1 1 calc R U . . .
H9B H 0.7499 0.2873 1.0249 0.092 Uiso 1 1 calc R U . . .
C10 C 0.5986(9) 0.2397(2) 1.0472(5) 0.073(2) Uani 1 1 d . . . . .
H10A H 0.6558 0.2286 1.1098 0.087 Uiso 1 1 calc R U . . .
H10B H 0.5306 0.2622 1.0645 0.087 Uiso 1 1 calc R U . . .
C11 C 0.4256(8) 0.1765(3) 1.0084(4) 0.0555(17) Uani 1 1 d . . . . .
H11 H 0.3825 0.1936 1.0536 0.067 Uiso 1 1 calc R U . . .
C12 C 0.3638(6) 0.1303(3) 0.9646(4) 0.0500(15) Uani 1 1 d . . . . .
C13 C 0.2472(7) 0.1118(4) 0.9950(4) 0.067(2) Uani 1 1 d . . . . .
H13 H 0.2071 0.1312 1.0390 0.081 Uiso 1 1 calc R U . . .
C14 C 0.1915(8) 0.0669(4) 0.9623(5) 0.073(2) Uani 1 1 d . . . . .
H14 H 0.1123 0.0563 0.9816 0.087 Uiso 1 1 calc R U . . .
C15 C 0.2525(6) 0.0369(3) 0.9004(4) 0.0591(17) Uani 1 1 d . . . . .
H15 H 0.2156 0.0056 0.8791 0.071 Uiso 1 1 calc R U . . .
C16 C 0.3677(5) 0.0530(2) 0.8702(3) 0.0394(11) Uani 1 1 d . . . . .
C17 C 0.4206(5) 0.1008(2) 0.8961(3) 0.0356(10) Uani 1 1 d . . . . .
C18 C 0.4677(7) -0.0263(2) 0.8461(5) 0.0563(15) Uani 1 1 d . . . . .
H18A H 0.5153 -0.0434 0.8005 0.084 Uiso 1 1 calc R U . . .
H18B H 0.5229 -0.0253 0.9128 0.084 Uiso 1 1 calc R U . . .
H18C H 0.3858 -0.0441 0.8487 0.084 Uiso 1 1 calc R U . . .
C19 C 0.8538(5) 0.12582(19) 1.1120(3) 0.0353(10) Uani 1 1 d . . . . .
C20 C 1.0211(5) 0.06655(18) 1.2187(3) 0.0318(9) Uani 1 1 d . . . . .
C21 C 1.1022(5) 0.16090(19) 1.2316(3) 0.0345(10) Uani 1 1 d . . . . .
C22 C 1.0838(5) 0.11000(19) 1.3966(3) 0.0320(9) Uani 1 1 d . . . . .
C23 C 0.9041(5) 0.21116(19) 1.2525(4) 0.0350(10) Uani 1 1 d . . . . .
C24 C 0.8717(5) 0.15800(19) 1.4122(3) 0.0330(9) Uani 1 1 d . . . . .
C25 C 0.7084(5) 0.14315(19) 1.2439(4) 0.0338(10) Uani 1 1 d . . . . .
C26 C 0.8355(5) 0.06392(17) 1.3285(3) 0.0305(9) Uani 1 1 d . . . . .
N1 N 0.7452(7) 0.23046(18) 0.9249(4) 0.0587(15) Uani 1 1 d . . . . .
N2 N 0.5334(6) 0.19570(18) 0.9903(3) 0.0505(13) Uani 1 1 d . . . . .
N3 N 0.8120(6) 0.1198(2) 1.0263(3) 0.0566(14) Uani 1 1 d . . . . .
N4 N 1.0728(6) 0.03315(19) 1.1879(4) 0.0508(12) Uani 1 1 d . . . . .
N5 N 1.1975(5) 0.1787(2) 1.2127(4) 0.0524(12) Uani 1 1 d . . . . .
N6 N 1.1713(5) 0.0997(2) 1.4612(3) 0.0475(11) Uani 1 1 d . . . . .
N7 N 0.9009(5) 0.25376(19) 1.2430(4) 0.0555(13) Uani 1 1 d . . . . .
N8 N 0.8373(6) 0.1724(2) 1.4845(4) 0.0546(13) Uani 1 1 d . . . . .
N9 N 0.5936(5) 0.1485(2) 1.2320(4) 0.0505(12) Uani 1 1 d . . . . .
N10 N 0.7890(5) 0.02909(19) 1.3584(4) 0.0498(12) Uani 1 1 d . . . . .
O1 O 0.8548(4) 0.09076(18) 0.6824(3) 0.0490(10) Uani 1 1 d . . . . .
O2 O 0.7319(4) 0.14870(14) 0.7907(3) 0.0398(8) Uani 1 1 d . . . . .
O3 O 0.5246(4) 0.11469(13) 0.8548(2) 0.0368(7) Uani 1 1 d . . . . .
O4 O 0.4367(4) 0.02421(14) 0.8106(3) 0.0405(8) Uani 1 1 d . . . . .
O5 O 0.7532(4) 0.04081(16) 0.8628(3) 0.0456(9) Uani 1 1 d . . . . .
O6 O 0.6493(6) -0.0103(2) 0.6535(6) 0.092(2) Uani 1 1 d . . . . .
O7 O 0.6182(4) 0.09498(19) 0.5238(3) 0.0533(10) Uani 1 1 d . . . . .
O8 O 0.3748(5) 0.0519(2) 0.5995(4) 0.0653(15) Uani 1 1 d . . . . .
O9 O 0.4744(4) 0.15911(15) 0.6408(3) 0.0472(9) Uani 1 1 d . . . . .
O10 O 0.6443(6) 0.22606(18) 0.5788(4) 0.0664(13) Uani 1 1 d . . . . .
O11 O 0.4201(4) 0.11157(19) 1.3542(3) 0.0593(11) Uani 1 1 d . . . . .
Cu1 Cu 0.63911(8) 0.17105(2) 0.89483(5) 0.04254(16) Uani 1 1 d . . . . .
W1 W 0.92266(2) 0.13033(2) 1.27391(2) 0.02171(6) Uani 1 1 d . . . . .
La1 La 0.59769(2) 0.07798(2) 0.70847(2) 0.02636(7) Uani 1 1 d . . . . .
H2W H 0.321(7) 0.072(3) 0.575(5) 0.050(19) Uiso 1 1 d . . . . .
H1W H 0.344(9) 0.032(3) 0.625(6) 0.08(3) Uiso 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
C1 O1 1.434(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.384(8) . ?
C2 C7 1.384(10) . ?
C2 O1 1.390(8) . ?
C3 C4 1.399(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.347(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.412(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.417(9) . ?
C6 C8 1.453(12) . ?
C7 O2 1.327(6) . ?
C8 N1 1.264(11) . ?
C8 H8 0.9300 . ?
C9 N1 1.461(10) . ?
C9 C10 1.506(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.477(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.268(9) . ?
C11 C12 1.447(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.407(10) . ?
C12 C17 1.409(7) . ?
C13 C14 1.354(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(8) . ?
C15 H15 0.9300 . ?
C16 O4 1.386(6) . ?
C16 C17 1.392(8) . ?
C17 O3 1.330(6) . ?
C18 O4 1.435(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N3 1.156(6) . ?
C19 W1 2.151(4) . ?
C20 N4 1.144(6) . ?
C20 W1 2.162(5) . ?
C21 N5 1.145(7) . ?
C21 W1 2.161(5) . ?
C22 N6 1.147(6) . ?
C22 W1 2.151(4) . ?
C23 N7 1.135(7) . ?
C23 W1 2.164(5) . ?
C24 N8 1.155(6) . ?
C24 W1 2.144(4) . ?
C25 N9 1.151(6) . ?
C25 W1 2.155(5) . ?
C26 N10 1.142(6) . ?
C26 W1 2.157(4) . ?
N1 Cu1 1.904(5) . ?
N2 Cu1 1.931(5) . ?
O1 La1 2.711(4) . ?
O2 Cu1 1.918(4) . ?
O2 La1 2.449(3) . ?
O3 Cu1 1.903(4) . ?
O3 La1 2.426(3) . ?
O4 La1 2.721(3) . ?
O5 La1 2.545(3) . ?
O6 La1 2.536(5) . ?
O7 La1 2.561(4) . ?
O8 La1 2.537(4) . ?
O8 H2W 0.79(7) . ?
O8 H1W 0.74(9) . ?
O9 La1 2.562(4) . ?
Cu1 La1 3.4765(6) . ?

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 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 122.2(7) . . ?
C3 C2 O1 123.6(7) . . ?
C7 C2 O1 114.2(5) . . ?
C2 C3 C4 118.4(8) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 121.7(8) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 118.0(8) . . ?
C5 C6 C8 119.1(7) . . ?
C7 C6 C8 122.9(6) . . ?
O2 C7 C2 118.4(5) . . ?
O2 C7 C6 122.8(6) . . ?
C2 C7 C6 118.9(6) . . ?
N1 C8 C6 126.3(6) . . ?
N1 C8 H8 116.9 . . ?
C6 C8 H8 116.9 . . ?
N1 C9 C10 109.5(5) . . ?
N1 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C9 109.0(5) . . ?
N2 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
N2 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N2 C11 C12 125.7(5) . . ?
N2 C11 H11 117.2 . . ?
C12 C11 H11 117.2 . . ?
C13 C12 C17 117.7(6) . . ?
C13 C12 C11 119.9(6) . . ?
C17 C12 C11 122.3(6) . . ?
C14 C13 C12 122.1(6) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 119.7(7) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.1(7) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 O4 123.2(6) . . ?
C15 C16 C17 121.2(6) . . ?
O4 C16 C17 115.6(4) . . ?
O3 C17 C16 116.4(4) . . ?
O3 C17 C12 124.8(5) . . ?
C16 C17 C12 118.7(5) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 W1 174.5(5) . . ?
N4 C20 W1 178.8(4) . . ?
N5 C21 W1 176.8(5) . . ?
N6 C22 W1 178.8(5) . . ?
N7 C23 W1 176.7(5) . . ?
N8 C24 W1 176.4(5) . . ?
N9 C25 W1 176.6(5) . . ?
N10 C26 W1 179.2(5) . . ?
C8 N1 C9 123.6(6) . . ?
C8 N1 Cu1 124.5(5) . . ?
C9 N1 Cu1 111.9(5) . . ?
C11 N2 C10 122.2(6) . . ?
C11 N2 Cu1 126.6(4) . . ?
C10 N2 Cu1 111.1(5) . . ?
C2 O1 C1 116.9(5) . . ?
C2 O1 La1 118.6(3) . . ?
C1 O1 La1 124.4(4) . . ?
C7 O2 Cu1 124.0(4) . . ?
C7 O2 La1 128.9(4) . . ?
Cu1 O2 La1 104.87(15) . . ?
C17 O3 Cu1 125.9(3) . . ?
C17 O3 La1 127.8(3) . . ?
Cu1 O3 La1 106.20(15) . . ?
C16 O4 C18 115.1(4) . . ?
C16 O4 La1 114.7(3) . . ?
C18 O4 La1 122.7(4) . . ?
La1 O8 H2W 121(5) . . ?
La1 O8 H1W 110(7) . . ?
H2W O8 H1W 111(8) . . ?
O3 Cu1 N1 175.02(18) . . ?
O3 Cu1 O2 84.78(15) . . ?
N1 Cu1 O2 94.3(2) . . ?
O3 Cu1 N2 93.9(2) . . ?
N1 Cu1 N2 86.7(3) . . ?
O2 Cu1 N2 174.98(17) . . ?
O3 Cu1 La1 42.08(10) . . ?
N1 Cu1 La1 136.4(2) . . ?
O2 Cu1 La1 42.90(10) . . ?
N2 Cu1 La1 135.17(17) . . ?
C24 W1 C22 72.42(18) . . ?
C24 W1 C19 143.59(18) . . ?
C22 W1 C19 143.99(18) . . ?
C24 W1 C25 73.04(18) . . ?
C22 W1 C25 140.45(17) . . ?
C19 W1 C25 72.52(19) . . ?
C24 W1 C26 78.75(18) . . ?
C22 W1 C26 80.59(18) . . ?
C19 W1 C26 102.81(19) . . ?
C25 W1 C26 74.33(18) . . ?
C24 W1 C21 116.81(19) . . ?
C22 W1 C21 75.02(18) . . ?
C19 W1 C21 83.29(19) . . ?
C25 W1 C21 139.28(18) . . ?
C26 W1 C21 144.41(18) . . ?
C24 W1 C20 139.90(17) . . ?
C22 W1 C20 74.56(17) . . ?
C19 W1 C20 72.17(17) . . ?
C25 W1 C20 124.91(19) . . ?
C26 W1 C20 73.96(18) . . ?
C21 W1 C20 74.80(19) . . ?
C24 W1 C23 75.36(18) . . ?
C22 W1 C23 112.52(19) . . ?
C19 W1 C23 85.30(19) . . ?
C25 W1 C23 76.15(19) . . ?
C26 W1 C23 145.21(18) . . ?
C21 W1 C23 69.52(18) . . ?
C20 W1 C23 139.63(17) . . ?
O3 La1 O2 63.82(12) . . ?
O3 La1 O6 135.68(17) . . ?
O2 La1 O6 135.13(18) . . ?
O3 La1 O8 101.50(17) . . ?
O2 La1 O8 145.38(16) . . ?
O6 La1 O8 78.0(2) . . ?
O3 La1 O5 74.66(12) . . ?
O2 La1 O5 74.15(13) . . ?
O6 La1 O5 75.5(2) . . ?
O8 La1 O5 134.90(15) . . ?
O3 La1 O7 143.41(14) . . ?
O2 La1 O7 99.18(13) . . ?
O6 La1 O7 79.8(2) . . ?
O8 La1 O7 73.67(16) . . ?
O5 La1 O7 134.52(13) . . ?
O3 La1 O9 75.33(12) . . ?
O2 La1 O9 73.03(13) . . ?
O6 La1 O9 141.6(2) . . ?
O8 La1 O9 72.88(16) . . ?
O5 La1 O9 142.72(13) . . ?
O7 La1 O9 68.55(14) . . ?
O3 La1 O1 120.13(12) . . ?
O2 La1 O1 59.92(13) . . ?
O6 La1 O1 79.75(17) . . ?
O8 La1 O1 136.82(16) . . ?
O5 La1 O1 72.14(12) . . ?
O7 La1 O1 66.26(12) . . ?
O9 La1 O1 105.30(14) . . ?
O3 La1 O4 59.99(11) . . ?
O2 La1 O4 120.57(11) . . ?
O6 La1 O4 80.74(15) . . ?
O8 La1 O4 66.12(14) . . ?
O5 La1 O4 74.08(13) . . ?
O7 La1 O4 138.07(13) . . ?
O9 La1 O4 108.63(13) . . ?
O1 La1 O4 144.21(12) . . ?
O3 La1 Cu1 31.72(9) . . ?
O2 La1 Cu1 32.23(9) . . ?
O6 La1 Cu1 149.22(18) . . ?
O8 La1 Cu1 125.34(15) . . ?
O5 La1 Cu1 73.74(9) . . ?
O7 La1 Cu1 123.22(11) . . ?
O9 La1 Cu1 69.09(8) . . ?
O1 La1 Cu1 90.96(9) . . ?
O4 La1 Cu1 90.69(7) . . ?

_refine_diff_density_max         2.069
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.157

_shelxl_version_number           2014-3


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

data_mga8
_database_code_depnum_ccdc_archive 'CCDC 1453049'
_audit_update_record             
;
2016-02-12 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H32 Cu Gd Mo N10 O11'
_chemical_formula_weight         977.34

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0079(2)
_cell_length_b                   26.4378(8)
_cell_length_c                   13.3118(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.978(2)
_cell_angle_gamma                90
_cell_volume                     3457.67(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    70811
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      33.66

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_F_000             1924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.933
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4660
_exptl_absorpt_correction_T_max  0.5741
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42799
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.191
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             9042
_reflns_number_gt                7735
_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       X-Area
_computing_cell_refinement       X-Area
_computing_data_reduction        X-Area
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0241P)²+0.0789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9042
_refine_ls_number_parameters     507
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0475
_refine_ls_wR_factor_gt          0.0455
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
C1 C 0.9246(3) 0.05459(13) 0.6270(3) 0.0575(8) Uani 1 1 d . . . . .
H1A H 0.8642 0.0279 0.5982 0.086 Uiso 1 1 calc R U . . .
H1B H 0.9547 0.0728 0.5730 0.086 Uiso 1 1 calc R U . . .
H1C H 1.0018 0.0404 0.6721 0.086 Uiso 1 1 calc R U . . .
C2 C 0.9290(3) 0.12918(11) 0.7296(2) 0.0416(6) Uani 1 1 d . . . . .
C3 C 1.0618(3) 0.13971(15) 0.7219(3) 0.0602(9) Uani 1 1 d . . . . .
H3 H 1.1086 0.1185 0.6849 0.072 Uiso 1 1 calc R U . . .
C4 C 1.1245(4) 0.18231(17) 0.7700(3) 0.0726(12) Uani 1 1 d . . . . .
H4 H 1.2137 0.1897 0.7645 0.087 Uiso 1 1 calc R U . . .
C5 C 1.0579(4) 0.21334(14) 0.8248(3) 0.0674(11) Uani 1 1 d . . . . .
H5 H 1.1022 0.2419 0.8556 0.081 Uiso 1 1 calc R U . . .
C6 C 0.9226(3) 0.20339(11) 0.8363(2) 0.0510(8) Uani 1 1 d . . . . .
C7 C 0.8574(3) 0.16033(10) 0.7857(2) 0.0386(6) Uani 1 1 d . . . . .
C8 C 0.8586(3) 0.23718(10) 0.8974(3) 0.0572(9) Uani 1 1 d . . . . .
H8 H 0.9043 0.2670 0.9192 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6805(4) 0.26600(10) 0.9835(3) 0.0622(10) Uani 1 1 d . . . . .
H9A H 0.6232 0.2890 0.9375 0.075 Uiso 1 1 calc R U . . .
H9B H 0.7500 0.2857 1.0273 0.075 Uiso 1 1 calc R U . . .
C10 C 0.5962(4) 0.23816(10) 1.0476(2) 0.0596(9) Uani 1 1 d . . . . .
H10A H 0.6538 0.2264 1.1102 0.072 Uiso 1 1 calc R U . . .
H10B H 0.5280 0.2607 1.0658 0.072 Uiso 1 1 calc R U . . .
C11 C 0.4207(3) 0.17474(11) 1.0083(2) 0.0483(7) Uani 1 1 d . . . . .
H11 H 0.3773 0.1913 1.0548 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3597(3) 0.12820(10) 0.9631(2) 0.0405(6) Uani 1 1 d . . . . .
C13 C 0.2432(3) 0.10872(14) 0.9946(2) 0.0589(9) Uani 1 1 d . . . . .
H13 H 0.2024 0.1275 1.0395 0.071 Uiso 1 1 calc R U . . .
C14 C 0.1883(3) 0.06293(15) 0.9610(3) 0.0617(9) Uani 1 1 d . . . . .
H14 H 0.1084 0.0520 0.9801 0.074 Uiso 1 1 calc R U . . .
C15 C 0.2514(3) 0.03303(13) 0.8990(2) 0.0513(7) Uani 1 1 d . . . . .
H15 H 0.2164 0.0013 0.8783 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3668(3) 0.05061(9) 0.86810(18) 0.0347(5) Uani 1 1 d . . . . .
C17 C 0.4182(2) 0.09893(9) 0.89425(17) 0.0307(5) Uani 1 1 d . . . . .
C18 C 0.4748(3) -0.02780(10) 0.8466(2) 0.0503(7) Uani 1 1 d . . . . .
H18A H 0.5257 -0.0446 0.8022 0.075 Uiso 1 1 calc R U . . .
H18B H 0.5286 -0.0261 0.9144 0.075 Uiso 1 1 calc R U . . .
H18C H 0.3927 -0.0463 0.8481 0.075 Uiso 1 1 calc R U . . .
C19 C 0.8518(3) 0.12410(9) 1.11253(18) 0.0335(5) Uani 1 1 d . . . . .
C20 C 1.0267(2) 0.06669(8) 1.22065(18) 0.0307(5) Uani 1 1 d . . . . .
C21 C 1.1051(2) 0.16103(8) 1.23219(19) 0.0319(5) Uani 1 1 d . . . . .
C22 C 1.0877(2) 0.11008(8) 1.39993(18) 0.0304(5) Uani 1 1 d . . . . .
C23 C 0.9072(2) 0.21085(8) 1.2544(2) 0.0328(5) Uani 1 1 d . . . . .
C24 C 0.8720(2) 0.15738(8) 1.41541(18) 0.0308(5) Uani 1 1 d . . . . .
C25 C 0.7079(2) 0.14347(8) 1.24691(19) 0.0305(5) Uani 1 1 d . . . . .
C26 C 0.8345(2) 0.06299(8) 1.32873(18) 0.0296(4) Uani 1 1 d . . . . .
N1 N 0.7447(3) 0.22969(8) 0.92415(19) 0.0496(6) Uani 1 1 d . . . . .
N2 N 0.5292(3) 0.19471(8) 0.98927(17) 0.0434(6) Uani 1 1 d . . . . .
N3 N 0.8104(3) 0.11755(10) 1.02725(18) 0.0536(6) Uani 1 1 d . . . . .
N4 N 1.0814(3) 0.03349(8) 1.19136(18) 0.0463(6) Uani 1 1 d . . . . .
N5 N 1.2012(3) 0.17873(9) 1.2126(2) 0.0499(6) Uani 1 1 d . . . . .
N6 N 1.1760(2) 0.09955(10) 1.46398(18) 0.0457(5) Uani 1 1 d . . . . .
N7 N 0.9048(3) 0.25385(8) 1.2457(2) 0.0507(6) Uani 1 1 d . . . . .
N8 N 0.8378(3) 0.17122(10) 1.48807(19) 0.0499(6) Uani 1 1 d . . . . .
N9 N 0.5931(2) 0.14961(9) 1.2353(2) 0.0473(6) Uani 1 1 d . . . . .
N10 N 0.7857(2) 0.02838(8) 1.35795(19) 0.0453(5) Uani 1 1 d . . . . .
O1 O 0.85404(18) 0.08857(7) 0.68354(15) 0.0422(4) Uani 1 1 d . . . . .
O2 O 0.72868(17) 0.14780(6) 0.78734(14) 0.0354(4) Uani 1 1 d . . . . .
O3 O 0.52114(17) 0.11420(6) 0.85095(13) 0.0322(3) Uani 1 1 d . . . . .
O4 O 0.44095(18) 0.02264(6) 0.80926(13) 0.0358(4) Uani 1 1 d . . . . .
O5 O 0.7463(2) 0.04308(8) 0.85831(16) 0.0407(4) Uani 1 1 d . . . . .
O6 O 0.6484(3) -0.00481(8) 0.6602(2) 0.0663(7) Uani 1 1 d D . . . .
O7 O 0.6211(3) 0.09400(9) 0.53605(17) 0.0463(5) Uani 1 1 d . . . . .
O8 O 0.3846(2) 0.05398(8) 0.60856(18) 0.0561(6) Uani 1 1 d D . . . .
O9 O 0.4745(2) 0.15628(7) 0.64470(16) 0.0414(4) Uani 1 1 d D . . . .
O10 O 0.6383(3) 0.22545(9) 0.5781(2) 0.0624(7) Uani 1 1 d . . . . .
O11 O 0.4256(3) 0.10695(10) 1.3622(2) 0.0568(6) Uani 1 1 d . . . . .
Cu1 Cu 0.63540(3) 0.17064(2) 0.89257(2) 0.03784(7) Uani 1 1 d . . . . .
Mo1 Mo 0.92449(2) 0.13004(2) 1.27546(2) 0.01966(4) Uani 1 1 d . . . . .
Gd1 Gd 0.59829(2) 0.07924(2) 0.71172(2) 0.02397(3) Uani 1 1 d . . . . .
H1W H 0.771(4) 0.0623(17) 0.902(4) 0.088(15) Uiso 1 1 d . . . . .
H2W H 0.798(4) 0.0226(14) 0.852(3) 0.063(11) Uiso 1 1 d . . . . .
H3W H 0.727(4) -0.018(2) 0.693(5) 0.18(3) Uiso 1 1 d D . . . .
H4W H 0.593(4) -0.0314(12) 0.645(4) 0.118(18) Uiso 1 1 d D . . . .
H5W H 0.556(5) 0.0919(17) 0.489(4) 0.096(16) Uiso 1 1 d . . . . .
H6W H 0.688(6) 0.1039(19) 0.525(4) 0.11(2) Uiso 1 1 d . . . . .
H7W H 0.342(4) 0.0312(13) 0.625(3) 0.063(10) Uiso 1 1 d . . . . .
H8W H 0.331(3) 0.0748(12) 0.565(2) 0.081(12) Uiso 1 1 d D . . . .
H9W H 0.430(4) 0.1747(14) 0.684(3) 0.100(15) Uiso 1 1 d D . . . .
H10W H 0.523(4) 0.1763(16) 0.619(3) 0.091(15) Uiso 1 1 d . . . . .
H11W H 0.713(5) 0.2167(18) 0.560(4) 0.104(17) Uiso 1 1 d . . . . .
H12W H 0.654(6) 0.246(2) 0.617(5) 0.14(3) Uiso 1 1 d . . . . .
H13W H 0.463(5) 0.1260(17) 1.328(4) 0.092(16) Uiso 1 1 d . . . . .
H14W H 0.362(5) 0.1222(17) 1.371(4) 0.091(16) Uiso 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
C1 O1 1.440(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.381(4) . ?
C2 O1 1.384(3) . ?
C2 C7 1.397(4) . ?
C3 C4 1.385(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.354(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.417(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.417(4) . ?
C6 C8 1.438(5) . ?
C7 O2 1.334(3) . ?
C8 N1 1.272(4) . ?
C8 H8 0.9300 . ?
C9 N1 1.467(4) . ?
C9 C10 1.502(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.474(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.276(4) . ?
C11 C12 1.453(4) . ?
C11 H11 0.9300 . ?
C12 C17 1.409(3) . ?
C12 C13 1.410(4) . ?
C13 C14 1.369(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9300 . ?
C16 O4 1.390(3) . ?
C16 C17 1.396(3) . ?
C17 O3 1.335(3) . ?
C18 O4 1.441(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N3 1.145(3) . ?
C19 Mo1 2.158(2) . ?
C20 N4 1.141(3) . ?
C20 Mo1 2.161(2) . ?
C21 N5 1.143(3) . ?
C21 Mo1 2.160(2) . ?
C22 N6 1.140(3) . ?
C22 Mo1 2.159(2) . ?
C23 N7 1.142(3) . ?
C23 Mo1 2.158(2) . ?
C24 N8 1.146(3) . ?
C24 Mo1 2.155(2) . ?
C25 N9 1.141(3) . ?
C25 Mo1 2.158(2) . ?
C26 N10 1.140(3) . ?
C26 Mo1 2.168(2) . ?
N1 Cu1 1.907(2) . ?
N2 Cu1 1.927(2) . ?
O1 Gd1 2.6680(18) . ?
O2 Cu1 1.9226(18) . ?
O2 Gd1 2.3453(15) . ?
O3 Cu1 1.8973(16) . ?
O3 Gd1 2.3304(16) . ?
O4 Gd1 2.6801(17) . ?
O5 Gd1 2.4114(19) . ?
O5 H1W 0.78(5) . ?
O5 H2W 0.77(4) . ?
O6 Gd1 2.407(2) . ?
O6 H3W 0.899(5) . ?
O6 H4W 0.897(5) . ?
O7 Gd1 2.424(2) . ?
O7 H5W 0.82(5) . ?
O7 H6W 0.76(5) . ?
O8 Gd1 2.4059(19) . ?
O8 H7W 0.79(4) . ?
O8 H8W 0.897(5) . ?
O9 Gd1 2.4615(17) . ?
O9 H9W 0.899(5) . ?
O9 H10W 0.83(4) . ?
O10 H11W 0.86(5) . ?
O10 H12W 0.75(6) . ?
O11 H13W 0.82(5) . ?
O11 H14W 0.78(5) . ?
Cu1 Gd1 3.3811(3) . ?

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 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 124.9(3) . . ?
C3 C2 C7 121.3(3) . . ?
O1 C2 C7 113.8(2) . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 117.4(3) . . ?
C5 C6 C8 119.0(3) . . ?
C7 C6 C8 123.6(3) . . ?
O2 C7 C2 117.2(2) . . ?
O2 C7 C6 123.4(3) . . ?
C2 C7 C6 119.4(3) . . ?
N1 C8 C6 125.5(2) . . ?
N1 C8 H8 117.2 . . ?
C6 C8 H8 117.2 . . ?
N1 C9 C10 109.7(2) . . ?
N1 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C9 109.3(3) . . ?
N2 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
N2 C11 C12 125.1(2) . . ?
N2 C11 H11 117.5 . . ?
C12 C11 H11 117.5 . . ?
C17 C12 C13 117.6(3) . . ?
C17 C12 C11 122.8(3) . . ?
C13 C12 C11 119.5(3) . . ?
C14 C13 C12 122.0(3) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 O4 123.8(2) . . ?
C15 C16 C17 121.6(3) . . ?
O4 C16 C17 114.6(2) . . ?
O3 C17 C16 116.5(2) . . ?
O3 C17 C12 124.4(2) . . ?
C16 C17 C12 119.1(2) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 Mo1 175.2(2) . . ?
N4 C20 Mo1 179.4(2) . . ?
N5 C21 Mo1 177.2(2) . . ?
N6 C22 Mo1 178.3(2) . . ?
N7 C23 Mo1 176.5(2) . . ?
N8 C24 Mo1 176.7(2) . . ?
N9 C25 Mo1 177.3(2) . . ?
N10 C26 Mo1 178.5(2) . . ?
C8 N1 C9 123.8(3) . . ?
C8 N1 Cu1 124.9(2) . . ?
C9 N1 Cu1 111.2(2) . . ?
C11 N2 C10 122.4(3) . . ?
C11 N2 Cu1 126.51(18) . . ?
C10 N2 Cu1 110.9(2) . . ?
C2 O1 C1 115.9(2) . . ?
C2 O1 Gd1 117.57(16) . . ?
C1 O1 Gd1 126.48(18) . . ?
C7 O2 Cu1 122.55(17) . . ?
C7 O2 Gd1 130.15(17) . . ?
Cu1 O2 Gd1 104.35(7) . . ?
C17 O3 Cu1 125.69(14) . . ?
C17 O3 Gd1 128.55(14) . . ?
Cu1 O3 Gd1 105.76(7) . . ?
C16 O4 C18 114.4(2) . . ?
C16 O4 Gd1 113.70(13) . . ?
C18 O4 Gd1 124.25(16) . . ?
Gd1 O5 H1W 114(3) . . ?
Gd1 O5 H2W 121(3) . . ?
H1W O5 H2W 114(4) . . ?
Gd1 O6 H3W 116(4) . . ?
Gd1 O6 H4W 129(3) . . ?
H3W O6 H4W 105(5) . . ?
Gd1 O7 H5W 122(3) . . ?
Gd1 O7 H6W 119(4) . . ?
H5W O7 H6W 118(5) . . ?
Gd1 O8 H7W 122(3) . . ?
Gd1 O8 H8W 124(2) . . ?
H7W O8 H8W 111(3) . . ?
Gd1 O9 H9W 121(3) . . ?
Gd1 O9 H10W 113(3) . . ?
H9W O9 H10W 107(4) . . ?
H11W O10 H12W 108(5) . . ?
H13W O11 H14W 104(4) . . ?
O3 Cu1 N1 175.48(9) . . ?
O3 Cu1 O2 83.65(7) . . ?
N1 Cu1 O2 94.58(10) . . ?
O3 Cu1 N2 94.39(9) . . ?
N1 Cu1 N2 87.05(12) . . ?
O2 Cu1 N2 175.29(8) . . ?
O3 Cu1 Gd1 41.55(5) . . ?
N1 Cu1 Gd1 136.27(9) . . ?
O2 Cu1 Gd1 42.22(5) . . ?
N2 Cu1 Gd1 135.40(8) . . ?
C24 Mo1 C23 75.73(9) . . ?
C24 Mo1 C25 72.24(9) . . ?
C23 Mo1 C25 76.18(8) . . ?
C24 Mo1 C19 143.37(9) . . ?
C23 Mo1 C19 86.44(9) . . ?
C25 Mo1 C19 72.54(9) . . ?
C24 Mo1 C22 72.05(9) . . ?
C23 Mo1 C22 111.85(9) . . ?
C25 Mo1 C22 139.75(9) . . ?
C19 Mo1 C22 144.54(9) . . ?
C24 Mo1 C21 117.22(9) . . ?
C23 Mo1 C21 68.92(8) . . ?
C25 Mo1 C21 138.96(9) . . ?
C19 Mo1 C21 84.18(10) . . ?
C22 Mo1 C21 75.41(9) . . ?
C24 Mo1 C20 139.57(9) . . ?
C23 Mo1 C20 139.03(9) . . ?
C25 Mo1 C20 126.33(9) . . ?
C19 Mo1 C20 72.24(9) . . ?
C22 Mo1 C20 74.45(9) . . ?
C21 Mo1 C20 74.33(9) . . ?
C24 Mo1 C26 78.85(9) . . ?
C23 Mo1 C26 145.51(9) . . ?
C25 Mo1 C26 74.10(8) . . ?
C19 Mo1 C26 100.82(9) . . ?
C22 Mo1 C26 81.36(9) . . ?
C21 Mo1 C26 144.90(8) . . ?
C20 Mo1 C26 74.31(9) . . ?
O3 Gd1 O2 66.03(6) . . ?
O3 Gd1 O8 99.84(8) . . ?
O2 Gd1 O8 145.19(7) . . ?
O3 Gd1 O6 135.36(8) . . ?
O2 Gd1 O6 134.98(8) . . ?
O8 Gd1 O6 77.98(9) . . ?
O3 Gd1 O5 76.06(7) . . ?
O2 Gd1 O5 75.72(7) . . ?
O8 Gd1 O5 133.95(7) . . ?
O6 Gd1 O5 74.66(10) . . ?
O3 Gd1 O7 144.07(7) . . ?
O2 Gd1 O7 98.21(8) . . ?
O8 Gd1 O7 74.39(8) . . ?
O6 Gd1 O7 79.08(9) . . ?
O5 Gd1 O7 133.50(8) . . ?
O3 Gd1 O9 74.92(7) . . ?
O2 Gd1 O9 73.54(6) . . ?
O8 Gd1 O9 72.02(7) . . ?
O6 Gd1 O9 141.13(9) . . ?
O5 Gd1 O9 144.16(7) . . ?
O7 Gd1 O9 69.55(7) . . ?
O3 Gd1 O1 123.17(6) . . ?
O2 Gd1 O1 61.23(6) . . ?
O8 Gd1 O1 135.88(8) . . ?
O6 Gd1 O1 77.75(7) . . ?
O5 Gd1 O1 72.10(7) . . ?
O7 Gd1 O1 65.19(7) . . ?
O9 Gd1 O1 107.63(7) . . ?
O3 Gd1 O4 61.44(5) . . ?
O2 Gd1 O4 123.62(6) . . ?
O8 Gd1 O4 65.23(6) . . ?
O6 Gd1 O4 78.24(7) . . ?
O5 Gd1 O4 73.35(6) . . ?
O7 Gd1 O4 136.82(7) . . ?
O9 Gd1 O4 109.62(7) . . ?
O1 Gd1 O4 141.96(6) . . ?
O3 Gd1 Cu1 32.69(4) . . ?
O2 Gd1 Cu1 33.43(4) . . ?
O8 Gd1 Cu1 124.75(7) . . ?
O6 Gd1 Cu1 149.58(8) . . ?
O5 Gd1 Cu1 74.92(5) . . ?
O7 Gd1 Cu1 123.65(6) . . ?
O9 Gd1 Cu1 69.28(5) . . ?
O1 Gd1 Cu1 93.20(4) . . ?
O4 Gd1 Cu1 92.81(4) . . ?

_refine_diff_density_max         0.422
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.071

_shelxl_version_number           2014-3


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

data_mga21
_database_code_depnum_ccdc_archive 'CCDC 1453050'
_audit_update_record             
;
2016-02-12 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H32 Cu Mo N10 O11 Tb'
_chemical_formula_weight         979.01

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'
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'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9817(4)
_cell_length_b                   26.4214(7)
_cell_length_c                   13.3202(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.966(3)
_cell_angle_gamma                90
_cell_volume                     3448.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    38307
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      33.56

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    3.068
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6787
_exptl_absorpt_correction_T_max  0.9039
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39108
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.191
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6789
_reflns_number_gt                5635
_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       X-Area
_computing_cell_refinement       X-Area
_computing_data_reduction        X-Area
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0255P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6789
_refine_ls_number_parameters     507
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.005
_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
C1 C 0.9245(6) 0.0546(2) 0.6265(4) 0.0541(13) Uani 1 1 d . . . . .
H1A H 0.8637 0.0279 0.5977 0.081 Uiso 1 1 calc R U . . .
H1B H 0.9540 0.0730 0.5724 0.081 Uiso 1 1 calc R U . . .
H1C H 1.0023 0.0403 0.6709 0.081 Uiso 1 1 calc R U . . .
C2 C 0.9293(4) 0.1290(2) 0.7304(3) 0.0409(11) Uani 1 1 d . . . . .
C3 C 1.0631(5) 0.1396(3) 0.7224(4) 0.0564(15) Uani 1 1 d . . . . .
H3 H 1.1105 0.1183 0.6858 0.068 Uiso 1 1 calc R U . . .
C4 C 1.1245(6) 0.1827(3) 0.7702(5) 0.069(2) Uani 1 1 d . . . . .
H4 H 1.2134 0.1906 0.7641 0.083 Uiso 1 1 calc R U . . .
C5 C 1.0586(6) 0.2132(2) 0.8250(5) 0.0622(16) Uani 1 1 d . . . . .
H5 H 1.1031 0.2416 0.8565 0.075 Uiso 1 1 calc R U . . .
C6 C 0.9230(5) 0.20314(19) 0.8358(4) 0.0467(12) Uani 1 1 d . . . . .
C7 C 0.8574(4) 0.16035(17) 0.7866(3) 0.0362(10) Uani 1 1 d . . . . .
C8 C 0.8582(6) 0.23708(18) 0.8972(4) 0.0538(14) Uani 1 1 d . . . . .
H8 H 0.9039 0.2670 0.9188 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6795(6) 0.26587(19) 0.9844(4) 0.0598(16) Uani 1 1 d . . . . .
H9A H 0.6220 0.2890 0.9387 0.072 Uiso 1 1 calc R U . . .
H9B H 0.7492 0.2855 1.0284 0.072 Uiso 1 1 calc R U . . .
C10 C 0.5955(6) 0.23800(19) 1.0481(4) 0.0556(15) Uani 1 1 d . . . . .
H10A H 0.6531 0.2262 1.1106 0.067 Uiso 1 1 calc R U . . .
H10B H 0.5267 0.2604 1.0662 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4209(5) 0.1744(2) 1.0079(3) 0.0460(12) Uani 1 1 d . . . . .
H11 H 0.3772 0.1909 1.0543 0.055 Uiso 1 1 calc R U . . .
C12 C 0.3597(5) 0.12784(19) 0.9632(3) 0.0385(10) Uani 1 1 d . . . . .
C13 C 0.2422(6) 0.1085(3) 0.9940(4) 0.0580(15) Uani 1 1 d . . . . .
H13 H 0.2005 0.1277 1.0380 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1876(6) 0.0628(3) 0.9614(4) 0.0595(15) Uani 1 1 d . . . . .
H14 H 0.1079 0.0517 0.9810 0.071 Uiso 1 1 calc R U . . .
C15 C 0.2507(5) 0.0326(2) 0.8988(4) 0.0474(12) Uani 1 1 d . . . . .
H15 H 0.2159 0.0008 0.8781 0.057 Uiso 1 1 calc R U . . .
C16 C 0.3666(4) 0.05064(17) 0.8680(3) 0.0313(9) Uani 1 1 d . . . . .
C17 C 0.4179(4) 0.09872(16) 0.8939(3) 0.0296(8) Uani 1 1 d . . . . .
C18 C 0.4755(6) -0.02793(18) 0.8467(4) 0.0468(11) Uani 1 1 d . . . . .
H18A H 0.5261 -0.0447 0.8020 0.070 Uiso 1 1 calc R U . . .
H18B H 0.5300 -0.0260 0.9142 0.070 Uiso 1 1 calc R U . . .
H18C H 0.3935 -0.0466 0.8489 0.070 Uiso 1 1 calc R U . . .
C19 C 0.8526(4) 0.12433(16) 1.1130(3) 0.0321(9) Uani 1 1 d . . . . .
C20 C 1.0271(4) 0.06660(15) 1.2211(3) 0.0289(8) Uani 1 1 d . . . . .
C21 C 1.1059(4) 0.16123(15) 1.2323(3) 0.0300(8) Uani 1 1 d . . . . .
C22 C 1.0885(4) 0.10993(16) 1.4010(3) 0.0275(8) Uani 1 1 d . . . . .
C23 C 0.9083(4) 0.21083(15) 1.2554(3) 0.0300(8) Uani 1 1 d . . . . .
C24 C 0.8719(4) 0.15733(15) 1.4162(3) 0.0292(8) Uani 1 1 d . . . . .
C25 C 0.7080(4) 0.14340(16) 1.2471(3) 0.0305(8) Uani 1 1 d . . . . .
C26 C 0.8338(4) 0.06284(14) 1.3291(3) 0.0276(8) Uani 1 1 d . . . . .
N1 N 0.7444(4) 0.22964(14) 0.9242(3) 0.0459(10) Uani 1 1 d . . . . .
N2 N 0.5295(4) 0.19469(14) 0.9890(3) 0.0401(9) Uani 1 1 d . . . . .
N3 N 0.8107(5) 0.11760(18) 1.0275(3) 0.0512(11) Uani 1 1 d . . . . .
N4 N 1.0831(4) 0.03343(15) 1.1921(3) 0.0431(9) Uani 1 1 d . . . . .
N5 N 1.2020(4) 0.17844(17) 1.2126(3) 0.0483(10) Uani 1 1 d . . . . .
N6 N 1.1770(4) 0.09959(16) 1.4646(3) 0.0417(9) Uani 1 1 d . . . . .
N7 N 0.9048(4) 0.25376(14) 1.2462(4) 0.0467(10) Uani 1 1 d . . . . .
N8 N 0.8373(4) 0.17083(17) 1.4887(3) 0.0475(10) Uani 1 1 d . . . . .
N9 N 0.5927(4) 0.14955(16) 1.2361(3) 0.0446(10) Uani 1 1 d . . . . .
N10 N 0.7850(4) 0.02837(15) 1.3574(3) 0.0437(9) Uani 1 1 d . . . . .
O1 O 0.8549(3) 0.08820(13) 0.6837(2) 0.0387(7) Uani 1 1 d . . . . .
O2 O 0.7285(3) 0.14746(11) 0.7871(2) 0.0335(6) Uani 1 1 d . . . . .
O3 O 0.5215(3) 0.11382(10) 0.8511(2) 0.0301(6) Uani 1 1 d . . . . .
O4 O 0.4406(3) 0.02237(11) 0.8092(2) 0.0344(6) Uani 1 1 d . . . . .
O5 O 0.7458(3) 0.04346(15) 0.8581(3) 0.0380(7) Uani 1 1 d . . . . .
O6 O 0.6495(4) -0.00416(14) 0.6625(4) 0.0585(10) Uani 1 1 d D . . . .
O7 O 0.6221(3) 0.09410(14) 0.5378(2) 0.0423(8) Uani 1 1 d D . . . .
O8 O 0.3865(3) 0.05431(14) 0.6103(3) 0.0538(10) Uani 1 1 d D . . . .
O9 O 0.4747(4) 0.15600(13) 0.6456(3) 0.0390(7) Uani 1 1 d D . . . .
O10 O 0.6382(5) 0.22524(18) 0.5784(4) 0.0578(11) Uani 1 1 d . . . . .
O11 O 0.4261(4) 0.10612(16) 1.3633(3) 0.0540(9) Uani 1 1 d D . . . .
Cu1 Cu 0.63518(6) 0.17053(2) 0.89265(4) 0.03478(12) Uani 1 1 d . . . . .
Mo1 Mo 0.92486(3) 0.12992(2) 1.27593(2) 0.01767(7) Uani 1 1 d . . . . .
Tb1 Tb 0.59824(2) 0.07946(2) 0.71232(2) 0.02215(5) Uani 1 1 d . . . . .
H1W H 0.768(7) 0.058(3) 0.901(5) 0.07(3) Uiso 1 1 d . . . . .
H2W H 0.799(6) 0.021(3) 0.856(4) 0.059(18) Uiso 1 1 d . . . . .
H3W H 0.615(11) -0.034(2) 0.676(8) 0.17(4) Uiso 1 1 d D . . . .
H4W H 0.587(5) -0.006(3) 0.605(3) 0.07(2) Uiso 1 1 d D . . . .
H5W H 0.551(4) 0.097(2) 0.486(3) 0.07(2) Uiso 1 1 d D . . . .
H6W H 0.701(5) 0.092(4) 0.515(7) 0.15(4) Uiso 1 1 d D . . . .
H7W H 0.344(6) 0.0249(13) 0.619(5) 0.09(2) Uiso 1 1 d D . . . .
H8W H 0.329(4) 0.0760(16) 0.572(4) 0.055(15) Uiso 1 1 d D . . . .
H9W H 0.424(6) 0.169(3) 0.689(4) 0.09(2) Uiso 1 1 d D . . . .
H10W H 0.513(8) 0.174(3) 0.623(6) 0.10(3) Uiso 1 1 d . . . . .
H11W H 0.709(8) 0.214(3) 0.564(5) 0.08(2) Uiso 1 1 d . . . . .
H12W H 0.655(9) 0.246(3) 0.609(7) 0.09(3) Uiso 1 1 d . . . . .
H13W H 0.467(6) 0.122(3) 1.317(4) 0.09(2) Uiso 1 1 d D . . . .
H14W H 0.410(7) 0.1377(11) 1.384(5) 0.09(2) Uiso 1 1 d 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
C1 O1 1.434(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.388(6) . ?
C2 O1 1.388(6) . ?
C2 C7 1.402(7) . ?
C3 C4 1.389(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.340(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.414(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.404(7) . ?
C6 C8 1.447(8) . ?
C7 O2 1.332(5) . ?
C8 N1 1.270(7) . ?
C8 H8 0.9300 . ?
C9 N1 1.476(7) . ?
C9 C10 1.495(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.471(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.277(7) . ?
C11 C12 1.450(7) . ?
C11 H11 0.9300 . ?
C12 C17 1.409(6) . ?
C12 C13 1.410(7) . ?
C13 C14 1.363(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(6) . ?
C16 O4 1.392(5) . ?
C17 O3 1.334(5) . ?
C18 O4 1.439(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N3 1.149(6) . ?
C19 Mo1 2.158(4) . ?
C20 N4 1.146(5) . ?
C20 Mo1 2.158(4) . ?
C21 N5 1.137(6) . ?
C21 Mo1 2.165(4) . ?
C22 N6 1.136(5) . ?
C22 Mo1 2.165(4) . ?
C23 N7 1.141(6) . ?
C23 Mo1 2.158(4) . ?
C24 N8 1.143(5) . ?
C24 Mo1 2.161(4) . ?
C25 N9 1.143(5) . ?
C25 Mo1 2.155(4) . ?
C26 N10 1.130(5) . ?
C26 Mo1 2.171(4) . ?
N1 Cu1 1.905(4) . ?
N2 Cu1 1.919(4) . ?
O1 Tb1 2.671(3) . ?
O2 Cu1 1.928(3) . ?
O2 Tb1 2.328(3) . ?
O3 Cu1 1.898(3) . ?
O3 Tb1 2.316(3) . ?
O4 Tb1 2.681(3) . ?
O5 Tb1 2.399(3) . ?
O5 H1W 0.69(7) . ?
O5 H2W 0.80(7) . ?
O6 Tb1 2.390(4) . ?
O6 H3W 0.900(5) . ?
O6 H4W 0.898(5) . ?
O7 Tb1 2.413(3) . ?
O7 H5W 0.899(5) . ?
O7 H6W 0.899(5) . ?
O8 Tb1 2.380(3) . ?
O8 H7W 0.899(5) . ?
O8 H8W 0.898(5) . ?
O9 Tb1 2.446(3) . ?
O9 H9W 0.899(5) . ?
O9 H10W 0.72(8) . ?
O10 H11W 0.82(8) . ?
O10 H12W 0.68(9) . ?
O11 H13W 0.900(5) . ?
O11 H14W 0.899(5) . ?
Cu1 Tb1 3.3703(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
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 124.2(5) . . ?
C3 C2 C7 121.3(5) . . ?
O1 C2 C7 114.4(3) . . ?
C2 C3 C4 118.4(6) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 121.6(5) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 118.3(6) . . ?
C7 C6 C8 123.0(4) . . ?
C5 C6 C8 118.7(5) . . ?
O2 C7 C2 116.4(4) . . ?
O2 C7 C6 124.6(5) . . ?
C2 C7 C6 119.0(4) . . ?
N1 C8 C6 125.7(4) . . ?
N1 C8 H8 117.1 . . ?
C6 C8 H8 117.1 . . ?
N1 C9 C10 109.9(4) . . ?
N1 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C9 108.8(4) . . ?
N2 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
N2 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N2 C11 C12 125.6(4) . . ?
N2 C11 H11 117.2 . . ?
C12 C11 H11 117.2 . . ?
C17 C12 C13 117.5(5) . . ?
C17 C12 C11 122.6(4) . . ?
C13 C12 C11 119.8(4) . . ?
C14 C13 C12 122.2(5) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 120.1(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 118.7(5) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 122.1(4) . . ?
C15 C16 O4 123.0(4) . . ?
C17 C16 O4 114.9(3) . . ?
O3 C17 C16 116.5(3) . . ?
O3 C17 C12 124.5(4) . . ?
C16 C17 C12 118.9(4) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 Mo1 174.7(4) . . ?
N4 C20 Mo1 179.0(4) . . ?
N5 C21 Mo1 177.7(4) . . ?
N6 C22 Mo1 177.9(3) . . ?
N7 C23 Mo1 177.3(4) . . ?
N8 C24 Mo1 176.4(4) . . ?
N9 C25 Mo1 176.8(4) . . ?
N10 C26 Mo1 179.0(4) . . ?
C8 N1 C9 124.2(4) . . ?
C8 N1 Cu1 124.7(4) . . ?
C9 N1 Cu1 111.1(4) . . ?
C11 N2 C10 122.2(4) . . ?
C11 N2 Cu1 126.0(3) . . ?
C10 N2 Cu1 111.6(4) . . ?
C2 O1 C1 116.6(4) . . ?
C2 O1 Tb1 116.7(3) . . ?
C1 O1 Tb1 126.7(3) . . ?
C7 O2 Cu1 121.6(3) . . ?
C7 O2 Tb1 131.1(3) . . ?
Cu1 O2 Tb1 104.36(12) . . ?
C17 O3 Cu1 125.5(2) . . ?
C17 O3 Tb1 128.7(2) . . ?
Cu1 O3 Tb1 105.80(12) . . ?
C16 O4 C18 114.8(3) . . ?
C16 O4 Tb1 113.1(2) . . ?
C18 O4 Tb1 124.2(3) . . ?
Tb1 O5 H1W 120(6) . . ?
Tb1 O5 H2W 125(4) . . ?
H1W O5 H2W 110(7) . . ?
Tb1 O6 H3W 131(7) . . ?
Tb1 O6 H4W 97(4) . . ?
H3W O6 H4W 84(7) . . ?
Tb1 O7 H5W 123(4) . . ?
Tb1 O7 H6W 125(6) . . ?
H5W O7 H6W 111(7) . . ?
Tb1 O8 H7W 124(4) . . ?
Tb1 O8 H8W 123(4) . . ?
H7W O8 H8W 111(6) . . ?
Tb1 O9 H9W 113(5) . . ?
Tb1 O9 H10W 116(7) . . ?
H9W O9 H10W 115(8) . . ?
H11W O10 H12W 107(9) . . ?
H13W O11 H14W 85(6) . . ?
O3 Cu1 N1 175.58(15) . . ?
O3 Cu1 N2 94.80(15) . . ?
N1 Cu1 N2 86.81(19) . . ?
O3 Cu1 O2 83.24(11) . . ?
N1 Cu1 O2 94.84(17) . . ?
N2 Cu1 O2 175.27(14) . . ?
O3 Cu1 Tb1 41.39(8) . . ?
N1 Cu1 Tb1 136.29(15) . . ?
N2 Cu1 Tb1 135.61(13) . . ?
O2 Cu1 Tb1 41.99(8) . . ?
C25 Mo1 C23 76.32(15) . . ?
C25 Mo1 C20 126.27(16) . . ?
C23 Mo1 C20 139.02(15) . . ?
C25 Mo1 C19 72.53(15) . . ?
C23 Mo1 C19 86.41(16) . . ?
C20 Mo1 C19 72.29(15) . . ?
C25 Mo1 C24 72.31(15) . . ?
C23 Mo1 C24 75.64(15) . . ?
C20 Mo1 C24 139.60(14) . . ?
C19 Mo1 C24 143.37(14) . . ?
C25 Mo1 C21 138.64(15) . . ?
C23 Mo1 C21 68.60(14) . . ?
C20 Mo1 C21 74.50(15) . . ?
C19 Mo1 C21 83.85(16) . . ?
C24 Mo1 C21 117.23(15) . . ?
C25 Mo1 C22 139.70(15) . . ?
C23 Mo1 C22 111.57(16) . . ?
C20 Mo1 C22 74.64(15) . . ?
C19 Mo1 C22 144.70(15) . . ?
C24 Mo1 C22 71.90(14) . . ?
C21 Mo1 C22 75.73(15) . . ?
C25 Mo1 C26 73.99(15) . . ?
C23 Mo1 C26 145.43(14) . . ?
C20 Mo1 C26 74.45(15) . . ?
C19 Mo1 C26 101.04(16) . . ?
C24 Mo1 C26 78.77(15) . . ?
C21 Mo1 C26 145.30(15) . . ?
C22 Mo1 C26 81.46(15) . . ?
O3 Tb1 O2 66.35(10) . . ?
O3 Tb1 O8 99.93(13) . . ?
O2 Tb1 O8 145.39(12) . . ?
O3 Tb1 O6 134.80(13) . . ?
O2 Tb1 O6 134.47(13) . . ?
O8 Tb1 O6 78.31(15) . . ?
O3 Tb1 O5 75.82(12) . . ?
O2 Tb1 O5 75.69(12) . . ?
O8 Tb1 O5 133.89(12) . . ?
O6 Tb1 O5 74.16(16) . . ?
O3 Tb1 O7 144.51(11) . . ?
O2 Tb1 O7 97.98(11) . . ?
O8 Tb1 O7 74.60(12) . . ?
O6 Tb1 O7 79.34(14) . . ?
O5 Tb1 O7 133.25(12) . . ?
O3 Tb1 O9 75.25(11) . . ?
O2 Tb1 O9 73.68(11) . . ?
O8 Tb1 O9 72.06(12) . . ?
O6 Tb1 O9 141.57(14) . . ?
O5 Tb1 O9 144.21(13) . . ?
O7 Tb1 O9 69.69(12) . . ?
O3 Tb1 O1 123.49(9) . . ?
O2 Tb1 O1 61.40(10) . . ?
O8 Tb1 O1 135.61(12) . . ?
O6 Tb1 O1 77.19(12) . . ?
O5 Tb1 O1 72.05(11) . . ?
O7 Tb1 O1 64.87(10) . . ?
O9 Tb1 O1 107.91(12) . . ?
O3 Tb1 O4 61.51(9) . . ?
O2 Tb1 O4 124.02(9) . . ?
O8 Tb1 O4 65.10(10) . . ?
O6 Tb1 O4 77.87(12) . . ?
O5 Tb1 O4 73.36(11) . . ?
O7 Tb1 O4 136.77(10) . . ?
O9 Tb1 O4 109.79(11) . . ?
O1 Tb1 O4 141.62(9) . . ?
O3 Tb1 Cu1 32.80(7) . . ?
O2 Tb1 Cu1 33.65(7) . . ?
O8 Tb1 Cu1 124.83(11) . . ?
O6 Tb1 Cu1 149.05(12) . . ?
O5 Tb1 Cu1 74.89(10) . . ?
O7 Tb1 Cu1 123.69(9) . . ?
O9 Tb1 Cu1 69.37(8) . . ?
O1 Tb1 Cu1 93.56(7) . . ?
O4 Tb1 Cu1 93.05(6) . . ?

_refine_diff_density_max         0.739
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.086

_shelxl_version_number           2014-3


_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
