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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1011560'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H16 Cu2 Fe3 N4 O9 Te'
_chemical_formula_sum            'C19 H16 Cu2 Fe3 N4 O9 Te'
_chemical_formula_weight         866.59

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'
Fe Fe 0.3463 0.8444 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   32.1115(6)
_cell_length_b                   8.6471(2)
_cell_length_c                   21.3640(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.2470(10)
_cell_angle_gamma                90.00
_cell_volume                     5320.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3344
_exptl_absorpt_coefficient_mu    4.299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2535
_exptl_absorpt_correction_T_max  0.4802
_exptl_absorpt_process_details   'SADABS, 2003'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19729
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4653
_reflns_number_gt                4123
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0661P)²+14.8090P] 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         4653
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.192
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0652(2) 0.5130(9) 0.2959(3) 0.065(2) Uani 1 1 d . . .
C2 C 0.1444(2) 0.5312(6) 0.2977(3) 0.0372(12) Uani 1 1 d . . .
C3 C 0.0642(2) 0.6358(6) 0.1847(3) 0.0429(13) Uani 1 1 d . . .
C4 C 0.1460(2) 1.0570(6) 0.2635(3) 0.0428(13) Uani 1 1 d . . .
C5 C 0.1658(3) 1.0693(7) 0.3921(3) 0.0533(16) Uani 1 1 d . . .
C6 C 0.2043(2) 0.8413(6) 0.3546(3) 0.0359(11) Uani 1 1 d . . .
C7 C 0.1530(2) 0.8438(6) 0.4869(3) 0.0396(12) Uani 1 1 d . . .
C8 C 0.1863(2) 0.6222(7) 0.4397(3) 0.0428(13) Uani 1 1 d . . .
C9 C 0.1030(2) 0.5922(7) 0.4395(3) 0.0468(14) Uani 1 1 d . . .
C10 C 0.18670(16) 0.7140(5) 0.1790(2) 0.0272(10) Uani 1 1 d . . .
C11 C 0.1557(2) 0.4533(6) 0.1328(3) 0.0468(14) Uani 1 1 d . . .
H11A H 0.1561 0.3846 0.0967 0.070 Uiso 1 1 calc R . .
H11B H 0.1235 0.4792 0.1219 0.070 Uiso 1 1 calc R . .
H11C H 0.1703 0.4013 0.1782 0.070 Uiso 1 1 calc R . .
C12 C 0.2025(2) 0.6236(6) 0.0934(3) 0.0393(12) Uani 1 1 d . . .
H12 H 0.2029 0.5575 0.0581 0.047 Uiso 1 1 calc R . .
C13 C 0.2227(2) 0.7621(7) 0.1114(3) 0.0423(13) Uani 1 1 d . . .
H13 H 0.2405 0.8133 0.0920 0.051 Uiso 1 1 calc R . .
C14 C 0.2276(2) 0.9653(8) 0.1976(3) 0.0580(17) Uani 1 1 d . . .
H14A H 0.2458 1.0189 0.1774 0.087 Uiso 1 1 calc R . .
H14B H 0.2469 0.9500 0.2477 0.087 Uiso 1 1 calc R . .
H14C H 0.2004 1.0276 0.1904 0.087 Uiso 1 1 calc R . .
C15 C 0.05738(18) 1.0117(6) 0.1166(3) 0.0347(11) Uani 1 1 d . . .
C16 C 0.0837(2) 0.8547(7) 0.0433(3) 0.0444(13) Uani 1 1 d . . .
H16A H 0.0854 0.8689 -0.0010 0.067 Uiso 1 1 calc R . .
H16B H 0.0640 0.7655 0.0397 0.067 Uiso 1 1 calc R . .
H16C H 0.1150 0.8367 0.0807 0.067 Uiso 1 1 calc R . .
C17 C 0.04994(19) 1.1199(7) 0.0163(3) 0.0431(13) Uani 1 1 d . . .
H17 H 0.0512 1.1332 -0.0270 0.052 Uiso 1 1 calc R . .
C18 C 0.0340(2) 1.2211(7) 0.0471(3) 0.0457(13) Uani 1 1 d . . .
H18 H 0.0220 1.3212 0.0305 0.055 Uiso 1 1 calc R . .
C19 C 0.0246(3) 1.2251(7) 0.1577(4) 0.0657(19) Uani 1 1 d . . .
H19A H 0.0118 1.3281 0.1409 0.099 Uiso 1 1 calc R . .
H19B H 0.0519 1.2344 0.2030 0.099 Uiso 1 1 calc R . .
H19C H 0.0011 1.1611 0.1627 0.099 Uiso 1 1 calc R . .
N1 N 0.18106(15) 0.5942(4) 0.1353(2) 0.0312(9) Uani 1 1 d . . .
N2 N 0.21260(14) 0.8159(5) 0.1638(2) 0.0329(9) Uani 1 1 d . . .
N3 N 0.06430(14) 0.9920(5) 0.0589(2) 0.0349(9) Uani 1 1 d . . .
N4 N 0.03818(17) 1.1531(5) 0.1078(2) 0.0406(10) Uani 1 1 d . . .
O1 O 0.0467(2) 0.4083(7) 0.3069(3) 0.0815(12) Uani 1 1 d . . .
O2 O 0.17273(17) 0.4363(5) 0.3119(2) 0.0580(11) Uani 1 1 d . . .
O3 O 0.04323(18) 0.5920(5) 0.1284(2) 0.0639(13) Uani 1 1 d . . .
O4 O 0.15020(19) 1.1541(5) 0.2303(2) 0.0618(13) Uani 1 1 d . . .
O5 O 0.1785(2) 1.1666(5) 0.4326(3) 0.0840(18) Uani 1 1 d . . .
O6 O 0.24238(15) 0.8006(5) 0.3753(2) 0.0521(10) Uani 1 1 d . . .
O7 O 0.16518(17) 0.9162(5) 0.5364(2) 0.0561(11) Uani 1 1 d . . .
O8 O 0.2211(2) 0.5550(7) 0.4614(3) 0.0815(12) Uani 1 1 d . . .
O9 O 0.08405(18) 0.5079(6) 0.4593(2) 0.0690(14) Uani 1 1 d . . .
Fe1 Fe 0.09663(2) 0.65614(8) 0.27756(3) 0.02932(18) Uani 1 1 d . . .
Fe2 Fe 0.14794(3) 0.92123(8) 0.32784(3) 0.03019(19) Uani 1 1 d . . .
Fe3 Fe 0.13403(3) 0.72457(8) 0.41184(3) 0.03293(19) Uani 1 1 d . . .
Cu1 Cu 0.15803(2) 0.74407(6) 0.24058(3) 0.02953(17) Uani 1 1 d . . .
Cu2 Cu 0.07982(2) 0.88972(7) 0.20123(3) 0.03752(18) Uani 1 1 d . . .
Te1 Te 0.069267(13) 0.88107(4) 0.323596(18) 0.04252(14) 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
C1 O1 1.164(7) . ?
C1 Fe1 1.747(5) . ?
C2 O2 1.161(7) . ?
C2 Fe1 1.767(6) . ?
C2 Cu1 2.354(5) . ?
C3 O3 1.152(7) . ?
C3 Fe1 1.795(6) . ?
C3 Cu2 2.245(5) . ?
C4 O4 1.145(7) . ?
C4 Fe2 1.787(6) . ?
C4 Cu2 2.425(6) . ?
C5 O5 1.145(7) . ?
C5 Fe2 1.777(6) . ?
C6 O6 1.156(7) . ?
C6 Fe2 1.779(6) . ?
C6 Cu1 2.377(5) . ?
C7 O7 1.140(7) . ?
C7 Fe3 1.773(5) . ?
C8 O8 1.159(8) . ?
C8 Fe3 1.752(6) . ?
C9 O9 1.145(7) . ?
C9 Fe3 1.780(6) . ?
C10 N2 1.346(6) . ?
C10 N1 1.351(6) . ?
C10 Cu1 1.929(5) . ?
C11 N1 1.454(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.336(8) . ?
C12 N1 1.372(7) . ?
C12 H12 0.9500 . ?
C13 N2 1.376(7) . ?
C13 H13 0.9500 . ?
C14 N2 1.454(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N4 1.345(7) . ?
C15 N3 1.357(6) . ?
C15 Cu2 1.936(5) . ?
C16 N3 1.447(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.326(9) . ?
C17 N3 1.376(7) . ?
C17 H17 0.9500 . ?
C18 N4 1.375(7) . ?
C18 H18 0.9500 . ?
C19 N4 1.458(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Fe1 Cu2 2.5004(9) . ?
Fe1 Te1 2.5073(8) . ?
Fe1 Cu1 2.5434(8) . ?
Fe1 Fe3 2.6409(9) . ?
Fe1 Fe2 2.7492(9) . ?
Fe2 Te1 2.5118(8) . ?
Fe2 Cu1 2.5418(8) . ?
Fe2 Cu2 2.6348(9) . ?
Fe2 Fe3 2.6498(9) . ?
Fe3 Te1 2.4984(8) . ?
Cu1 Cu2 2.5949(9) . ?
Cu2 Te1 2.7818(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
O1 C1 Fe1 174.0(8) . . ?
O2 C2 Fe1 172.3(5) . . ?
O2 C2 Cu1 112.6(4) . . ?
Fe1 C2 Cu1 74.69(18) . . ?
O3 C3 Fe1 166.3(5) . . ?
O3 C3 Cu2 118.2(4) . . ?
Fe1 C3 Cu2 75.55(19) . . ?
O4 C4 Fe2 169.9(5) . . ?
O4 C4 Cu2 114.3(4) . . ?
Fe2 C4 Cu2 75.8(2) . . ?
O5 C5 Fe2 177.3(6) . . ?
O6 C6 Fe2 174.3(5) . . ?
O6 C6 Cu1 111.1(4) . . ?
Fe2 C6 Cu1 73.83(18) . . ?
O7 C7 Fe3 177.7(5) . . ?
O8 C8 Fe3 176.6(5) . . ?
O9 C9 Fe3 177.9(5) . . ?
N2 C10 N1 104.1(4) . . ?
N2 C10 Cu1 127.5(3) . . ?
N1 C10 Cu1 128.0(3) . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 107.3(4) . . ?
C13 C12 H12 126.3 . . ?
N1 C12 H12 126.3 . . ?
C12 C13 N2 106.1(5) . . ?
C12 C13 H13 126.9 . . ?
N2 C13 H13 126.9 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 N3 103.6(4) . . ?
N4 C15 Cu2 125.8(4) . . ?
N3 C15 Cu2 129.6(4) . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N3 107.0(5) . . ?
C18 C17 H17 126.5 . . ?
N3 C17 H17 126.5 . . ?
C17 C18 N4 106.7(5) . . ?
C17 C18 H18 126.7 . . ?
N4 C18 H18 126.7 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 N1 C12 110.8(4) . . ?
C10 N1 C11 124.7(4) . . ?
C12 N1 C11 124.5(4) . . ?
C10 N2 C13 111.6(4) . . ?
C10 N2 C14 124.5(4) . . ?
C13 N2 C14 123.9(4) . . ?
C15 N3 C17 111.0(4) . . ?
C15 N3 C16 124.9(4) . . ?
C17 N3 C16 124.1(5) . . ?
C15 N4 C18 111.7(5) . . ?
C15 N4 C19 123.5(5) . . ?
C18 N4 C19 124.8(5) . . ?
C1 Fe1 C2 92.2(3) . . ?
C1 Fe1 C3 93.9(3) . . ?
C2 Fe1 C3 103.1(3) . . ?
C1 Fe1 Cu2 137.6(3) . . ?
C2 Fe1 Cu2 124.52(17) . . ?
C3 Fe1 Cu2 60.41(17) . . ?
C1 Fe1 Te1 97.1(3) . . ?
C2 Fe1 Te1 142.73(16) . . ?
C3 Fe1 Te1 112.1(2) . . ?
Cu2 Fe1 Te1 67.49(2) . . ?
C1 Fe1 Cu1 152.3(3) . . ?
C2 Fe1 Cu1 63.24(16) . . ?
C3 Fe1 Cu1 80.59(19) . . ?
Cu2 Fe1 Cu1 61.92(3) . . ?
Te1 Fe1 Cu1 110.13(3) . . ?
C1 Fe1 Fe3 86.90(19) . . ?
C2 Fe1 Fe3 86.76(16) . . ?
C3 Fe1 Fe3 170.1(2) . . ?
Cu2 Fe1 Fe3 113.00(3) . . ?
Te1 Fe1 Fe3 57.99(2) . . ?
Cu1 Fe1 Fe3 103.17(3) . . ?
C1 Fe1 Fe2 144.0(2) . . ?
C2 Fe1 Fe2 96.25(16) . . ?
C3 Fe1 Fe2 117.90(17) . . ?
Cu2 Fe1 Fe2 60.03(3) . . ?
Te1 Fe1 Fe2 56.87(2) . . ?
Cu1 Fe1 Fe2 57.25(2) . . ?
Fe3 Fe1 Fe2 58.85(2) . . ?
C5 Fe2 C6 95.6(3) . . ?
C5 Fe2 C4 90.6(3) . . ?
C6 Fe2 C4 100.8(3) . . ?
C5 Fe2 Te1 95.9(2) . . ?
C6 Fe2 Te1 145.27(16) . . ?
C4 Fe2 Te1 111.8(2) . . ?
C5 Fe2 Cu1 154.0(2) . . ?
C6 Fe2 Cu1 63.92(16) . . ?
C4 Fe2 Cu1 78.72(17) . . ?
Te1 Fe2 Cu1 110.04(3) . . ?
C5 Fe2 Cu2 134.8(2) . . ?
C6 Fe2 Cu2 123.70(16) . . ?
C4 Fe2 Cu2 63.13(18) . . ?
Te1 Fe2 Cu2 65.39(2) . . ?
Cu1 Fe2 Cu2 60.14(2) . . ?
C5 Fe2 Fe3 91.86(19) . . ?
C6 Fe2 Fe3 89.15(17) . . ?
C4 Fe2 Fe3 169.5(2) . . ?
Te1 Fe2 Fe3 57.82(2) . . ?
Cu1 Fe2 Fe3 102.96(3) . . ?
Cu2 Fe2 Fe3 108.47(3) . . ?
C5 Fe2 Fe1 146.6(2) . . ?
C6 Fe2 Fe1 98.67(16) . . ?
C4 Fe2 Fe1 115.87(17) . . ?
Te1 Fe2 Fe1 56.71(2) . . ?
Cu1 Fe2 Fe1 57.30(2) . . ?
Cu2 Fe2 Fe1 55.30(2) . . ?
Fe3 Fe2 Fe1 58.54(2) . . ?
C8 Fe3 C7 95.3(3) . . ?
C8 Fe3 C9 98.9(3) . . ?
C7 Fe3 C9 95.3(3) . . ?
C8 Fe3 Te1 151.92(19) . . ?
C7 Fe3 Te1 101.89(18) . . ?
C9 Fe3 Te1 101.4(2) . . ?
C8 Fe3 Fe1 99.36(19) . . ?
C7 Fe3 Fe1 157.28(18) . . ?
C9 Fe3 Fe1 99.44(18) . . ?
Te1 Fe3 Fe1 58.32(2) . . ?
C8 Fe3 Fe2 97.5(2) . . ?
C7 Fe3 Fe2 98.41(18) . . ?
C9 Fe3 Fe2 157.48(19) . . ?
Te1 Fe3 Fe2 58.32(2) . . ?
Fe1 Fe3 Fe2 62.61(2) . . ?
C10 Cu1 C2 120.18(19) . . ?
C10 Cu1 C6 118.46(19) . . ?
C2 Cu1 C6 85.43(17) . . ?
C10 Cu1 Fe2 146.71(14) . . ?
C2 Cu1 Fe2 88.73(13) . . ?
C6 Cu1 Fe2 42.25(14) . . ?
C10 Cu1 Fe1 147.29(14) . . ?
C2 Cu1 Fe1 42.08(15) . . ?
C6 Cu1 Fe1 90.37(13) . . ?
Fe2 Cu1 Fe1 65.45(3) . . ?
C10 Cu1 Cu2 122.01(14) . . ?
C2 Cu1 Cu2 99.92(15) . . ?
C6 Cu1 Cu2 103.73(14) . . ?
Fe2 Cu1 Cu2 61.71(2) . . ?
Fe1 Cu1 Cu2 58.23(2) . . ?
C15 Cu2 C3 114.9(2) . . ?
C15 Cu2 C4 93.5(2) . . ?
C3 Cu2 C4 138.6(2) . . ?
C15 Cu2 Fe1 158.91(16) . . ?
C3 Cu2 Fe1 44.04(14) . . ?
C4 Cu2 Fe1 103.88(14) . . ?
C15 Cu2 Cu1 118.31(15) . . ?
C3 Cu2 Cu1 72.12(16) . . ?
C4 Cu2 Cu1 67.89(14) . . ?
Fe1 Cu2 Cu1 59.86(2) . . ?
C15 Cu2 Fe2 134.39(16) . . ?
C3 Cu2 Fe2 106.78(15) . . ?
C4 Cu2 Fe2 41.11(13) . . ?
Fe1 Cu2 Fe2 64.68(3) . . ?
Cu1 Cu2 Fe2 58.15(2) . . ?
C15 Cu2 Te1 137.94(15) . . ?
C3 Cu2 Te1 90.56(14) . . ?
C4 Cu2 Te1 86.66(13) . . ?
Fe1 Cu2 Te1 56.37(2) . . ?
Cu1 Cu2 Te1 100.67(2) . . ?
Fe2 Cu2 Te1 55.18(2) . . ?
Fe3 Te1 Fe1 63.69(2) . . ?
Fe3 Te1 Fe2 63.86(2) . . ?
Fe1 Te1 Fe2 66.43(2) . . ?
Fe3 Te1 Cu2 108.48(2) . . ?
Fe1 Te1 Cu2 56.14(2) . . ?
Fe2 Te1 Cu2 59.44(2) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.413

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1011561'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 Cu2 Fe3 N4 O9 Te'
_chemical_formula_sum            'C18 H12 Cu2 Fe3 N4 O9 Te'
_chemical_formula_weight         850.55

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'
Fe Fe 0.3463 0.8444 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'

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

_cell_length_a                   16.6462(5)
_cell_length_b                   16.1627(5)
_cell_length_c                   9.3673(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2520.25(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    4.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2776
_exptl_absorpt_correction_T_max  0.6598
_exptl_absorpt_process_details   'SADABS, 2003'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15760
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2281
_reflns_number_gt                1998
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0601P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2281
_refine_ls_number_parameters     175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   1.333
_refine_ls_restrained_S_all      1.333
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9449(3) 0.1607(4) 0.4351(5) 0.0557(14) Uani 1 1 d . . .
C2 C 1.0930(3) 0.1448(3) 0.5080(4) 0.0412(10) Uani 1 1 d . . .
C3 C 0.9862(3) 0.0694(3) 0.6759(5) 0.0427(11) Uani 1 1 d . . .
C4 C 0.9287(2) 0.3331(3) 0.9350(4) 0.0315(10) Uani 1 1 d . . .
C5 C 0.8165(3) 0.2500 0.8103(6) 0.0428(15) Uani 1 2 d S . .
C6 C 0.7202(3) 0.0210(3) 0.6953(6) 0.0511(12) Uani 1 1 d . . .
H6A H 0.6763 -0.0190 0.7050 0.077 Uiso 1 1 calc R . .
H6B H 0.7256 0.0526 0.7841 0.077 Uiso 1 1 calc R . .
H6C H 0.7704 -0.0085 0.6759 0.077 Uiso 1 1 calc R . .
C7 C 0.6329(2) 0.0751(3) 0.4986(5) 0.0409(10) Uani 1 1 d . . .
H7 H 0.5897 0.0372 0.5095 0.049 Uiso 1 1 calc R . .
C8 C 0.6376(2) 0.1364(3) 0.4041(4) 0.0397(10) Uani 1 1 d . . .
H8 H 0.5985 0.1506 0.3342 0.048 Uiso 1 1 calc R . .
C9 C 0.7510(2) 0.1388(3) 0.5369(4) 0.0323(9) Uani 1 1 d . . .
C10 C 0.7366(4) 0.2500 0.3563(5) 0.0358(13) Uani 1 2 d S . .
H10A H 0.7960 0.2500 0.3515 0.043 Uiso 1 2 calc SR . .
H10B H 0.7159 0.2500 0.2572 0.043 Uiso 1 2 calc SR . .
N1 N 0.70282(19) 0.0772(2) 0.5780(4) 0.0360(8) Uani 1 1 d . . .
N2 N 0.71016(19) 0.1756(2) 0.4273(3) 0.0321(8) Uani 1 1 d . . .
O1 O 0.9202(2) 0.1522(4) 0.3214(4) 0.100(2) Uani 1 1 d . . .
O2 O 1.15154(19) 0.1294(3) 0.4482(4) 0.0710(12) Uani 1 1 d . . .
O3 O 0.9767(3) 0.0054(2) 0.7274(4) 0.0700(12) Uani 1 1 d . . .
O4 O 0.92964(19) 0.3860(2) 1.0157(3) 0.0531(9) Uani 1 1 d . . .
O5 O 0.7514(3) 0.2500 0.8509(5) 0.0727(18) Uani 1 2 d S . .
Fe1 Fe 1.00200(3) 0.16748(3) 0.59636(5) 0.02579(19) Uani 1 1 d . . .
Fe2 Fe 0.92473(4) 0.2500 0.81171(8) 0.0215(2) Uani 1 2 d S . .
Cu1 Cu 0.85427(3) 0.17117(3) 0.61491(5) 0.03181(19) Uani 1 1 d . . .
Te1 Te 1.072341(18) 0.2500 0.77900(3) 0.02343(16) Uani 1 2 d S . .


_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 1.150(6) . ?
C1 Fe1 1.788(5) . ?
C1 Cu1 2.267(5) . ?
C2 O2 1.151(5) . ?
C2 Fe1 1.764(4) . ?
C3 O3 1.152(6) . ?
C3 Fe1 1.772(5) . ?
C4 O4 1.141(5) . ?
C4 Fe2 1.773(4) . ?
C5 O5 1.148(7) . ?
C5 Fe2 1.801(6) . ?
C5 Cu1 2.317(5) . ?
C5 Cu1 2.317(5) 8_565 ?
C6 N1 1.455(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.332(6) . ?
C7 N1 1.382(5) . ?
C7 H7 0.9500 . ?
C8 N2 1.381(5) . ?
C8 H8 0.9500 . ?
C9 N1 1.336(5) . ?
C9 N2 1.367(5) . ?
C9 Cu1 1.939(4) . ?
C10 N2 1.444(4) 8_565 ?
C10 N2 1.444(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
Fe1 Te1 2.4651(6) . ?
Fe1 Cu1 2.4660(7) . ?
Fe1 Fe1 2.6675(11) 8_565 ?
Fe1 Fe2 2.7391(8) . ?
Fe2 C4 1.773(4) 8_565 ?
Fe2 Te1 2.4762(7) . ?
Fe2 Cu1 2.5292(8) . ?
Fe2 Cu1 2.5292(8) 8_565 ?
Fe2 Fe1 2.7391(8) 8_565 ?
Cu1 Cu1 2.5482(10) 8_565 ?
Te1 Fe1 2.4651(6) 8_565 ?

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 Fe1 168.5(4) . . ?
O1 C1 Cu1 117.3(4) . . ?
Fe1 C1 Cu1 73.84(18) . . ?
O2 C2 Fe1 178.7(4) . . ?
O3 C3 Fe1 179.3(5) . . ?
O4 C4 Fe2 178.5(4) . . ?
O5 C5 Fe2 160.2(6) . . ?
O5 C5 Cu1 121.2(4) . . ?
Fe2 C5 Cu1 74.61(19) . . ?
O5 C5 Cu1 121.2(4) . 8_565 ?
Fe2 C5 Cu1 74.61(19) . 8_565 ?
Cu1 C5 Cu1 66.73(17) . 8_565 ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 106.9(4) . . ?
C8 C7 H7 126.6 . . ?
N1 C7 H7 126.6 . . ?
C7 C8 N2 106.7(4) . . ?
C7 C8 H8 126.7 . . ?
N2 C8 H8 126.7 . . ?
N1 C9 N2 104.0(3) . . ?
N1 C9 Cu1 128.7(3) . . ?
N2 C9 Cu1 127.3(3) . . ?
N2 C10 N2 112.9(4) 8_565 . ?
N2 C10 H10A 109.0 8_565 . ?
N2 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 8_565 . ?
N2 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C9 N1 C7 111.7(4) . . ?
C9 N1 C6 124.3(4) . . ?
C7 N1 C6 124.0(4) . . ?
C9 N2 C8 110.8(4) . . ?
C9 N2 C10 123.8(4) . . ?
C8 N2 C10 125.2(4) . . ?
C2 Fe1 C3 98.0(2) . . ?
C2 Fe1 C1 92.7(2) . . ?
C3 Fe1 C1 102.8(3) . . ?
C2 Fe1 Te1 91.74(14) . . ?
C3 Fe1 Te1 105.24(15) . . ?
C1 Fe1 Te1 150.7(2) . . ?
C2 Fe1 Cu1 153.38(14) . . ?
C3 Fe1 Cu1 81.02(15) . . ?
C1 Fe1 Cu1 62.02(16) . . ?
Te1 Fe1 Cu1 114.31(2) . . ?
C2 Fe1 Fe1 102.01(16) . 8_565 ?
C3 Fe1 Fe1 153.50(13) . 8_565 ?
C1 Fe1 Fe1 93.52(19) . 8_565 ?
Te1 Fe1 Fe1 57.244(14) . 8_565 ?
Cu1 Fe1 Fe1 88.615(16) . 8_565 ?
C2 Fe1 Fe2 148.19(14) . . ?
C3 Fe1 Fe2 93.22(13) . . ?
C1 Fe1 Fe2 113.73(14) . . ?
Te1 Fe1 Fe2 56.531(19) . . ?
Cu1 Fe1 Fe2 57.86(2) . . ?
Fe1 Fe1 Fe2 60.861(14) 8_565 . ?
C4 Fe2 C4 98.5(3) . 8_565 ?
C4 Fe2 C5 92.40(18) . . ?
C4 Fe2 C5 92.40(18) 8_565 . ?
C4 Fe2 Te1 92.51(12) . . ?
C4 Fe2 Te1 92.51(12) 8_565 . ?
C5 Fe2 Te1 172.5(2) . . ?
C4 Fe2 Cu1 150.90(13) . . ?
C4 Fe2 Cu1 96.34(13) 8_565 . ?
C5 Fe2 Cu1 62.03(16) . . ?
Te1 Fe2 Cu1 111.71(3) . . ?
C4 Fe2 Cu1 96.34(13) . 8_565 ?
C4 Fe2 Cu1 150.90(13) 8_565 8_565 ?
C5 Fe2 Cu1 62.03(16) . 8_565 ?
Te1 Fe2 Cu1 111.71(3) . 8_565 ?
Cu1 Fe2 Cu1 60.50(3) . 8_565 ?
C4 Fe2 Fe1 146.24(12) . . ?
C4 Fe2 Fe1 95.36(13) 8_565 . ?
C5 Fe2 Fe1 117.66(17) . . ?
Te1 Fe2 Fe1 56.142(19) . . ?
Cu1 Fe2 Fe1 55.65(2) . . ?
Cu1 Fe2 Fe1 85.77(3) 8_565 . ?
C4 Fe2 Fe1 95.36(13) . 8_565 ?
C4 Fe2 Fe1 146.24(12) 8_565 8_565 ?
C5 Fe2 Fe1 117.66(17) . 8_565 ?
Te1 Fe2 Fe1 56.142(19) . 8_565 ?
Cu1 Fe2 Fe1 85.77(3) . 8_565 ?
Cu1 Fe2 Fe1 55.65(2) 8_565 8_565 ?
Fe1 Fe2 Fe1 58.28(3) . 8_565 ?
C9 Cu1 C1 106.82(17) . . ?
C9 Cu1 C5 101.88(18) . . ?
C1 Cu1 C5 143.93(19) . . ?
C9 Cu1 Fe1 148.26(11) . . ?
C1 Cu1 Fe1 44.13(12) . . ?
C5 Cu1 Fe1 109.84(14) . . ?
C9 Cu1 Fe2 145.24(11) . . ?
C1 Cu1 Fe2 105.69(13) . . ?
C5 Cu1 Fe2 43.36(14) . . ?
Fe1 Cu1 Fe2 66.49(2) . . ?
C9 Cu1 Cu1 105.66(13) . 8_565 ?
C1 Cu1 Cu1 94.29(15) . 8_565 ?
C5 Cu1 Cu1 56.64(8) . 8_565 ?
Fe1 Cu1 Cu1 91.385(16) . 8_565 ?
Fe2 Cu1 Cu1 59.751(14) . 8_565 ?
Fe1 Te1 Fe1 65.51(3) . 8_565 ?
Fe1 Te1 Fe2 67.33(2) . . ?
Fe1 Te1 Fe2 67.33(2) 8_565 . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.163
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.441

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1011562'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H14 Cu2 Fe3 N4 O9 Te'
_chemical_formula_sum            'C19 H14 Cu2 Fe3 N4 O9 Te'
_chemical_formula_weight         864.57

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'
Fe Fe 0.3463 0.8444 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.98860(10)
_cell_length_b                   13.5547(2)
_cell_length_c                   20.5089(3)
_cell_angle_alpha                75.7090(10)
_cell_angle_beta                 81.2290(10)
_cell_angle_gamma                77.5560(10)
_cell_volume                     2613.10(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    43807
_cell_measurement_theta_min      2.037
_cell_measurement_theta_max      25.028

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    4.376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4194
_exptl_absorpt_correction_T_max  0.6381
_exptl_absorpt_process_details   'SADABS, 2003'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29796
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9193
_reflns_number_gt                7628
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0688P)²+1.3076P] 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         9193
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te -0.12466(4) 0.62296(3) 0.202863(18) 0.02897(11) Uani 1 1 d . . .
Te2 Te 0.72460(4) 0.11010(3) 0.689246(18) 0.02656(11) Uani 1 1 d . . .
Cu1 Cu 0.04042(7) 0.51386(5) 0.29719(3) 0.03036(17) Uani 1 1 d . . .
Cu2 Cu 0.28625(7) 0.50372(6) 0.23000(4) 0.03215(18) Uani 1 1 d . . .
Cu3 Cu 0.58478(7) -0.00818(5) 0.78852(3) 0.03030(17) Uani 1 1 d . . .
Cu4 Cu 0.36810(7) -0.01183(6) 0.73316(4) 0.03174(17) Uani 1 1 d . . .
Fe1 Fe 0.01324(8) 0.66756(6) 0.09176(4) 0.0305(2) Uani 1 1 d . . .
Fe2 Fe 0.07752(8) 0.48613(6) 0.17568(4) 0.02471(18) Uani 1 1 d . . .
Fe3 Fe 0.10580(8) 0.66611(6) 0.20699(4) 0.02447(18) Uani 1 1 d . . .
Fe4 Fe 0.60337(8) 0.16559(6) 0.58523(4) 0.02954(19) Uani 1 1 d . . .
Fe5 Fe 0.60568(8) -0.02120(6) 0.66492(4) 0.02475(18) Uani 1 1 d . . .
Fe6 Fe 0.46559(8) 0.15448(6) 0.70718(4) 0.02382(18) Uani 1 1 d . . .
O1 O -0.1871(5) 0.6369(4) 0.0118(3) 0.0652(15) Uani 1 1 d . . .
O2 O -0.0407(6) 0.8925(4) 0.0467(3) 0.0602(14) Uani 1 1 d . . .
O3 O 0.2662(5) 0.6274(4) 0.0016(2) 0.0595(14) Uani 1 1 d . . .
O4 O 0.3451(5) 0.4099(4) 0.1068(2) 0.0492(12) Uani 1 1 d . . .
O5 O -0.0570(5) 0.4069(4) 0.0880(2) 0.0513(12) Uani 1 1 d . . .
O6 O 0.0476(5) 0.2960(3) 0.2777(2) 0.0461(11) Uani 1 1 d . . .
O7 O 0.1893(5) 0.6558(3) 0.3392(2) 0.0479(12) Uani 1 1 d . . .
O8 O -0.0062(5) 0.8860(3) 0.2017(2) 0.0482(12) Uani 1 1 d . . .
O9 O 0.3661(5) 0.6962(4) 0.1246(2) 0.0553(13) Uani 1 1 d . . .
O10 O 0.5755(6) 0.3906(4) 0.5462(3) 0.0650(15) Uani 1 1 d . . .
O11 O 0.8264(5) 0.1337(5) 0.4775(2) 0.0675(16) Uani 1 1 d . . .
O12 O 0.3776(5) 0.1541(5) 0.5137(3) 0.0700(17) Uani 1 1 d . . .
O13 O 0.8415(5) -0.0977(4) 0.5753(3) 0.0559(13) Uani 1 1 d . . .
O14 O 0.4042(5) -0.0707(5) 0.5943(3) 0.0670(16) Uani 1 1 d . . .
O15 O 0.6431(6) -0.2249(3) 0.7583(2) 0.0635(15) Uani 1 1 d . . .
O16 O 0.3455(5) 0.1418(4) 0.8477(2) 0.0575(14) Uani 1 1 d . . .
O17 O 0.4609(5) 0.3731(3) 0.6987(3) 0.0529(13) Uani 1 1 d . . .
O18 O 0.2047(5) 0.1907(4) 0.6482(2) 0.0509(12) Uani 1 1 d . . .
N1 N -0.0879(5) 0.4489(4) 0.4374(2) 0.0335(11) Uani 1 1 d . . .
N2 N 0.1150(5) 0.3631(4) 0.4218(2) 0.0345(11) Uani 1 1 d . . .
N3 N 0.4663(5) 0.3901(4) 0.3367(3) 0.0381(12) Uani 1 1 d . . .
N4 N 0.5822(5) 0.4087(4) 0.2396(3) 0.0431(13) Uani 1 1 d . . .
N5 N 0.6643(5) -0.0512(4) 0.9284(2) 0.0309(11) Uani 1 1 d . . .
N6 N 0.5231(5) -0.1465(4) 0.9212(2) 0.0333(11) Uani 1 1 d . . .
N7 N 0.1953(5) -0.1197(4) 0.8478(2) 0.0335(11) Uani 1 1 d . . .
N8 N 0.1142(5) -0.1011(4) 0.7550(3) 0.0335(11) Uani 1 1 d . . .
C1 C -0.1070(7) 0.6472(5) 0.0427(3) 0.0444(16) Uani 1 1 d . . .
C2 C -0.0208(6) 0.8043(5) 0.0660(3) 0.0387(15) Uani 1 1 d . . .
C3 C 0.1675(7) 0.6403(5) 0.0382(3) 0.0406(15) Uani 1 1 d . . .
C4 C 0.2426(6) 0.4442(4) 0.1367(3) 0.0316(13) Uani 1 1 d . . .
C5 C -0.0049(6) 0.4418(5) 0.1213(3) 0.0358(14) Uani 1 1 d . . .
C6 C 0.0620(6) 0.3751(5) 0.2428(3) 0.0319(13) Uani 1 1 d . . .
C7 C 0.1519(6) 0.6492(4) 0.2898(3) 0.0320(13) Uani 1 1 d . . .
C8 C 0.0356(6) 0.8000(5) 0.2030(3) 0.0307(13) Uani 1 1 d . . .
C9 C 0.2647(6) 0.6799(4) 0.1563(3) 0.0355(14) Uani 1 1 d . . .
C10 C 0.5877(7) 0.3026(5) 0.5629(3) 0.0428(16) Uani 1 1 d . . .
C11 C 0.7419(7) 0.1425(5) 0.5211(3) 0.0437(16) Uani 1 1 d . . .
C12 C 0.4659(7) 0.1565(6) 0.5428(3) 0.0454(17) Uani 1 1 d . . .
C13 C 0.7484(6) -0.0655(5) 0.6100(3) 0.0380(14) Uani 1 1 d . . .
C14 C 0.4785(7) -0.0475(5) 0.6237(3) 0.0407(15) Uani 1 1 d . . .
C15 C 0.6272(7) -0.1405(5) 0.7278(3) 0.0398(15) Uani 1 1 d . . .
C16 C 0.4022(6) 0.1357(5) 0.7946(3) 0.0355(14) Uani 1 1 d . . .
C17 C 0.4642(6) 0.2884(5) 0.7007(3) 0.0337(13) Uani 1 1 d . . .
C18 C 0.3091(6) 0.1722(5) 0.6710(3) 0.0336(13) Uani 1 1 d . . .
C19 C 0.0198(6) 0.4401(4) 0.3903(3) 0.0288(12) Uani 1 1 d . . .
C20 C -0.2146(7) 0.5231(6) 0.4263(3) 0.0460(16) Uani 1 1 d . . .
H20A H -0.2786 0.5151 0.4678 0.069 Uiso 1 1 calc R . .
H20B H -0.2565 0.5109 0.3895 0.069 Uiso 1 1 calc R . .
H20C H -0.1948 0.5934 0.4142 0.069 Uiso 1 1 calc R . .
C21 C -0.0621(8) 0.3779(6) 0.4980(3) 0.0475(17) Uani 1 1 d . . .
H21 H -0.1232 0.3690 0.5384 0.057 Uiso 1 1 calc R . .
C22 C 0.0670(7) 0.3241(5) 0.4879(3) 0.0428(16) Uani 1 1 d . . .
H22 H 0.1151 0.2703 0.5199 0.051 Uiso 1 1 calc R . .
C23 C 0.2505(6) 0.3289(4) 0.3890(3) 0.0333(13) Uani 1 1 d . . .
H23A H 0.2422 0.3282 0.3416 0.040 Uiso 1 1 calc R . .
H23B H 0.2874 0.2572 0.4124 0.040 Uiso 1 1 calc R . .
C24 C 0.3514(6) 0.3988(5) 0.3894(3) 0.0395(15) Uani 1 1 d . . .
H24A H 0.3021 0.4717 0.3826 0.047 Uiso 1 1 calc R . .
H24B H 0.3875 0.3797 0.4341 0.047 Uiso 1 1 calc R . .
C25 C 0.6009(7) 0.3415(6) 0.3466(4) 0.0547(19) Uani 1 1 d . . .
H25 H 0.6348 0.3066 0.3887 0.066 Uiso 1 1 calc R . .
C26 C 0.6733(7) 0.3528(6) 0.2869(5) 0.061(2) Uani 1 1 d . . .
H26 H 0.7691 0.3277 0.2777 0.073 Uiso 1 1 calc R . .
C27 C 0.6236(7) 0.4404(6) 0.1670(4) 0.061(2) Uani 1 1 d . . .
H27A H 0.7223 0.4142 0.1576 0.092 Uiso 1 1 calc R . .
H27B H 0.6051 0.5161 0.1532 0.092 Uiso 1 1 calc R . .
H27C H 0.5710 0.4119 0.1418 0.092 Uiso 1 1 calc R . .
C28 C 0.4541(6) 0.4313(4) 0.2700(3) 0.0328(13) Uani 1 1 d . . .
C29 C 0.7530(7) 0.0240(5) 0.9108(3) 0.0441(16) Uani 1 1 d . . .
H29A H 0.7541 0.0559 0.8623 0.066 Uiso 1 1 calc R . .
H29B H 0.8466 -0.0101 0.9212 0.066 Uiso 1 1 calc R . .
H29C H 0.7186 0.0777 0.9369 0.066 Uiso 1 1 calc R . .
C30 C 0.5940(6) -0.0729(4) 0.8831(3) 0.0310(13) Uani 1 1 d . . .
C31 C 0.5493(7) -0.1692(5) 0.9882(3) 0.0442(17) Uani 1 1 d . . .
H31 H 0.5113 -0.2173 1.0244 0.053 Uiso 1 1 calc R . .
C32 C 0.6384(7) -0.1106(5) 0.9922(3) 0.0435(16) Uani 1 1 d . . .
H32 H 0.6766 -0.1101 1.0318 0.052 Uiso 1 1 calc R . .
C33 C 0.4226(6) -0.1847(4) 0.8947(3) 0.0364(14) Uani 1 1 d . . .
H33A H 0.4136 -0.2549 0.9215 0.044 Uiso 1 1 calc R . .
H33B H 0.4543 -0.1896 0.8473 0.044 Uiso 1 1 calc R . .
C34 C 0.2816(6) -0.1117(5) 0.8977(3) 0.0360(14) Uani 1 1 d . . .
H34A H 0.2328 -0.1288 0.9436 0.043 Uiso 1 1 calc R . .
H34B H 0.2960 -0.0394 0.8891 0.043 Uiso 1 1 calc R . .
C35 C 0.0751(7) -0.1597(5) 0.8632(4) 0.0458(17) Uani 1 1 d . . .
H35 H 0.0365 -0.1897 0.9070 0.055 Uiso 1 1 calc R . .
C36 C 0.0244(7) -0.1483(5) 0.8054(3) 0.0438(16) Uani 1 1 d . . .
H36 H -0.0576 -0.1685 0.7995 0.053 Uiso 1 1 calc R . .
C37 C 0.0942(7) -0.0734(5) 0.6831(3) 0.0447(16) Uani 1 1 d . . .
H37A H 0.0105 -0.0952 0.6768 0.067 Uiso 1 1 calc R . .
H37B H 0.1738 -0.1082 0.6576 0.067 Uiso 1 1 calc R . .
H37C H 0.0849 0.0018 0.6666 0.067 Uiso 1 1 calc R . .
C38 C 0.2203(6) -0.0826(4) 0.7800(3) 0.0315(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
Te1 Fe1 2.4853(9) . ?
Te1 Fe3 2.5124(8) . ?
Te1 Fe2 2.5263(8) . ?
Te1 Cu1 2.6755(8) . ?
Te2 Fe4 2.4870(8) . ?
Te2 Fe6 2.5176(8) . ?
Te2 Fe5 2.5214(8) . ?
Te2 Cu3 2.6745(8) . ?
Cu1 C19 1.928(5) . ?
Cu1 C7 2.306(6) . ?
Cu1 C6 2.371(5) . ?
Cu1 Fe3 2.5368(10) . ?
Cu1 Fe2 2.5711(10) . ?
Cu1 Cu2 2.6198(10) . ?
Cu2 C28 1.939(6) . ?
Cu2 C4 2.382(6) . ?
Cu2 C9 2.476(6) . ?
Cu2 Fe3 2.5205(10) . ?
Cu2 Fe2 2.5882(10) . ?
Cu3 C30 1.929(6) . ?
Cu3 C15 2.359(6) . ?
Cu3 C16 2.380(6) . ?
Cu3 Fe5 2.5582(10) . ?
Cu3 Fe6 2.5924(10) . ?
Cu3 Cu4 2.6076(10) . ?
Cu4 C38 1.935(6) . ?
Cu4 C14 2.457(6) . ?
Cu4 C18 2.494(6) . ?
Cu4 Fe6 2.5512(10) . ?
Cu4 Fe5 2.5596(10) . ?
Fe1 C2 1.769(7) . ?
Fe1 C3 1.776(7) . ?
Fe1 C1 1.782(7) . ?
Fe1 Fe2 2.6437(11) . ?
Fe1 Fe3 2.6600(11) . ?
Fe2 C4 1.761(6) . ?
Fe2 C5 1.762(6) . ?
Fe2 C6 1.788(6) . ?
Fe2 Fe3 2.7512(10) . ?
Fe3 C7 1.775(6) . ?
Fe3 C9 1.779(6) . ?
Fe3 C8 1.785(6) . ?
Fe4 C12 1.774(7) . ?
Fe4 C10 1.777(7) . ?
Fe4 C11 1.790(7) . ?
Fe4 Fe6 2.6505(11) . ?
Fe4 Fe5 2.6505(11) . ?
Fe5 C14 1.768(6) . ?
Fe5 C13 1.770(6) . ?
Fe5 C15 1.797(7) . ?
Fe5 Fe6 2.7555(10) . ?
Fe6 C18 1.777(6) . ?
Fe6 C16 1.783(6) . ?
Fe6 C17 1.785(6) . ?
O1 C1 1.145(8) . ?
O2 C2 1.146(8) . ?
O3 C3 1.154(7) . ?
O4 C4 1.176(7) . ?
O5 C5 1.156(7) . ?
O6 C6 1.157(7) . ?
O7 C7 1.162(7) . ?
O8 C8 1.146(7) . ?
O9 C9 1.149(7) . ?
O10 C10 1.142(8) . ?
O11 C11 1.143(7) . ?
O12 C12 1.149(8) . ?
O13 C13 1.158(7) . ?
O14 C14 1.160(7) . ?
O15 C15 1.150(8) . ?
O16 C16 1.161(7) . ?
O17 C17 1.132(7) . ?
O18 C18 1.160(7) . ?
N1 C19 1.338(7) . ?
N1 C21 1.391(8) . ?
N1 C20 1.447(8) . ?
N2 C19 1.355(7) . ?
N2 C22 1.379(8) . ?
N2 C23 1.452(8) . ?
N3 C28 1.357(8) . ?
N3 C25 1.385(8) . ?
N3 C24 1.459(8) . ?
N4 C28 1.342(8) . ?
N4 C26 1.397(9) . ?
N4 C27 1.465(9) . ?
N5 C30 1.365(7) . ?
N5 C32 1.377(8) . ?
N5 C29 1.437(8) . ?
N6 C30 1.363(7) . ?
N6 C31 1.385(8) . ?
N6 C33 1.449(8) . ?
N7 C38 1.360(7) . ?
N7 C35 1.384(8) . ?
N7 C34 1.472(7) . ?
N8 C38 1.340(7) . ?
N8 C36 1.386(8) . ?
N8 C37 1.463(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.352(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.528(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.316(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.337(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.540(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.321(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
Fe1 Te1 Fe3 64.31(3) . . ?
Fe1 Te1 Fe2 63.67(3) . . ?
Fe3 Te1 Fe2 66.19(3) . . ?
Fe1 Te1 Cu1 110.25(3) . . ?
Fe3 Te1 Cu1 58.45(2) . . ?
Fe2 Te1 Cu1 59.16(2) . . ?
Fe4 Te2 Fe6 63.95(3) . . ?
Fe4 Te2 Fe5 63.90(3) . . ?
Fe6 Te2 Fe5 66.30(3) . . ?
Fe4 Te2 Cu3 110.83(3) . . ?
Fe6 Te2 Cu3 59.81(2) . . ?
Fe5 Te2 Cu3 58.90(2) . . ?
C19 Cu1 C7 108.9(2) . . ?
C19 Cu1 C6 99.7(2) . . ?
C7 Cu1 C6 137.6(2) . . ?
C19 Cu1 Fe3 151.21(16) . . ?
C7 Cu1 Fe3 42.66(14) . . ?
C6 Cu1 Fe3 106.68(15) . . ?
C19 Cu1 Fe2 141.89(16) . . ?
C7 Cu1 Fe2 103.54(14) . . ?
C6 Cu1 Fe2 42.17(15) . . ?
Fe3 Cu1 Fe2 65.18(3) . . ?
C19 Cu1 Cu2 119.52(18) . . ?
C7 Cu1 Cu2 63.24(14) . . ?
C6 Cu1 Cu2 75.64(14) . . ?
Fe3 Cu1 Cu2 58.50(3) . . ?
Fe2 Cu1 Cu2 59.81(3) . . ?
C19 Cu1 Te1 137.29(18) . . ?
C7 Cu1 Te1 93.24(15) . . ?
C6 Cu1 Te1 85.78(15) . . ?
Fe3 Cu1 Te1 57.56(2) . . ?
Fe2 Cu1 Te1 57.53(2) . . ?
Cu2 Cu1 Te1 102.95(3) . . ?
C28 Cu2 C4 115.0(2) . . ?
C28 Cu2 C9 122.8(2) . . ?
C4 Cu2 C9 88.0(2) . . ?
C28 Cu2 Fe3 148.76(17) . . ?
C4 Cu2 Fe3 93.52(14) . . ?
C9 Cu2 Fe3 41.70(14) . . ?
C28 Cu2 Fe2 145.68(17) . . ?
C4 Cu2 Fe2 41.24(14) . . ?
C9 Cu2 Fe2 85.96(15) . . ?
Fe3 Cu2 Fe2 65.15(3) . . ?
C28 Cu2 Cu1 123.61(18) . . ?
C4 Cu2 Cu1 99.02(14) . . ?
C9 Cu2 Cu1 100.80(15) . . ?
Fe3 Cu2 Cu1 59.10(3) . . ?
Fe2 Cu2 Cu1 59.16(3) . . ?
C30 Cu3 C15 107.9(2) . . ?
C30 Cu3 C16 101.1(2) . . ?
C15 Cu3 C16 133.2(2) . . ?
C30 Cu3 Fe5 150.50(18) . . ?
C15 Cu3 Fe5 42.63(16) . . ?
C16 Cu3 Fe5 103.30(14) . . ?
C30 Cu3 Fe6 142.58(17) . . ?
C15 Cu3 Fe6 104.59(17) . . ?
C16 Cu3 Fe6 41.75(14) . . ?
Fe5 Cu3 Fe6 64.68(3) . . ?
C30 Cu3 Cu4 118.30(17) . . ?
C15 Cu3 Cu4 68.30(16) . . ?
C16 Cu3 Cu4 65.77(16) . . ?
Fe5 Cu3 Cu4 59.39(3) . . ?
Fe6 Cu3 Cu4 58.76(3) . . ?
C30 Cu3 Te2 138.55(17) . . ?
C15 Cu3 Te2 91.18(16) . . ?
C16 Cu3 Te2 90.50(15) . . ?
Fe5 Cu3 Te2 57.56(2) . . ?
Fe6 Cu3 Te2 57.09(2) . . ?
Cu4 Cu3 Te2 102.82(3) . . ?
C38 Cu4 C14 119.1(2) . . ?
C38 Cu4 C18 118.8(2) . . ?
C14 Cu4 C18 86.1(2) . . ?
C38 Cu4 Fe6 146.26(16) . . ?
C14 Cu4 Fe6 89.93(16) . . ?
C18 Cu4 Fe6 41.23(15) . . ?
C38 Cu4 Fe5 148.27(16) . . ?
C14 Cu4 Fe5 41.20(15) . . ?
C18 Cu4 Fe5 88.18(14) . . ?
Fe6 Cu4 Fe5 65.25(3) . . ?
C38 Cu4 Cu3 123.83(18) . . ?
C14 Cu4 Cu3 99.98(15) . . ?
C18 Cu4 Cu3 101.38(15) . . ?
Fe6 Cu4 Cu3 60.32(3) . . ?
Fe5 Cu4 Cu3 59.34(3) . . ?
C2 Fe1 C3 99.3(3) . . ?
C2 Fe1 C1 95.6(3) . . ?
C3 Fe1 C1 99.3(3) . . ?
C2 Fe1 Te1 106.5(2) . . ?
C3 Fe1 Te1 148.7(2) . . ?
C1 Fe1 Te1 95.7(2) . . ?
C2 Fe1 Fe2 156.3(2) . . ?
C3 Fe1 Fe2 90.7(2) . . ?
C1 Fe1 Fe2 104.1(2) . . ?
Te1 Fe1 Fe2 58.92(2) . . ?
C2 Fe1 Fe3 94.1(2) . . ?
C3 Fe1 Fe3 102.9(2) . . ?
C1 Fe1 Fe3 154.0(2) . . ?
Te1 Fe1 Fe3 58.34(2) . . ?
Fe2 Fe1 Fe3 62.49(3) . . ?
C4 Fe2 C5 92.6(3) . . ?
C4 Fe2 C6 100.0(3) . . ?
C5 Fe2 C6 92.8(3) . . ?
C4 Fe2 Te1 153.54(19) . . ?
C5 Fe2 Te1 95.9(2) . . ?
C6 Fe2 Te1 104.54(19) . . ?
C4 Fe2 Cu1 121.89(19) . . ?
C5 Fe2 Cu1 139.44(19) . . ?
C6 Fe2 Cu1 62.91(17) . . ?
Te1 Fe2 Cu1 63.31(2) . . ?
C4 Fe2 Cu2 63.09(19) . . ?
C5 Fe2 Cu2 155.2(2) . . ?
C6 Fe2 Cu2 86.96(19) . . ?
Te1 Fe2 Cu2 108.19(3) . . ?
Cu1 Fe2 Cu2 61.03(3) . . ?
C4 Fe2 Fe1 98.97(19) . . ?
C5 Fe2 Fe1 83.6(2) . . ?
C6 Fe2 Fe1 160.82(19) . . ?
Te1 Fe2 Fe1 57.41(3) . . ?
Cu1 Fe2 Fe1 108.61(3) . . ?
Cu2 Fe2 Fe1 104.21(4) . . ?
C4 Fe2 Fe3 102.49(19) . . ?
C5 Fe2 Fe3 141.2(2) . . ?
C6 Fe2 Fe3 118.83(18) . . ?
Te1 Fe2 Fe3 56.67(2) . . ?
Cu1 Fe2 Fe3 56.81(3) . . ?
Cu2 Fe2 Fe3 56.24(3) . . ?
Fe1 Fe2 Fe3 59.04(3) . . ?
C7 Fe3 C9 102.1(3) . . ?
C7 Fe3 C8 91.6(3) . . ?
C9 Fe3 C8 98.6(3) . . ?
C7 Fe3 Te1 114.61(19) . . ?
C9 Fe3 Te1 141.1(2) . . ?
C8 Fe3 Te1 93.07(18) . . ?
C7 Fe3 Cu2 72.03(19) . . ?
C9 Fe3 Cu2 67.82(18) . . ?
C8 Fe3 Cu2 154.95(19) . . ?
Te1 Fe3 Cu2 110.79(3) . . ?
C7 Fe3 Cu1 61.72(18) . . ?
C9 Fe3 Cu1 130.20(19) . . ?
C8 Fe3 Cu1 126.62(18) . . ?
Te1 Fe3 Cu1 63.99(3) . . ?
Cu2 Fe3 Cu1 62.40(3) . . ?
C7 Fe3 Fe1 170.76(19) . . ?
C9 Fe3 Fe1 84.9(2) . . ?
C8 Fe3 Fe1 93.39(18) . . ?
Te1 Fe3 Fe1 57.35(3) . . ?
Cu2 Fe3 Fe1 105.65(4) . . ?
Cu1 Fe3 Fe1 109.15(4) . . ?
C7 Fe3 Fe2 114.10(18) . . ?
C9 Fe3 Fe2 97.01(19) . . ?
C8 Fe3 Fe2 146.25(19) . . ?
Te1 Fe3 Fe2 57.15(2) . . ?
Cu2 Fe3 Fe2 58.61(3) . . ?
Cu1 Fe3 Fe2 58.01(3) . . ?
Fe1 Fe3 Fe2 58.46(3) . . ?
C12 Fe4 C10 97.8(3) . . ?
C12 Fe4 C11 98.4(3) . . ?
C10 Fe4 C11 94.8(3) . . ?
C12 Fe4 Te2 148.1(2) . . ?
C10 Fe4 Te2 104.7(2) . . ?
C11 Fe4 Te2 101.9(2) . . ?
C12 Fe4 Fe6 97.0(2) . . ?
C10 Fe4 Fe6 96.8(2) . . ?
C11 Fe4 Fe6 159.4(2) . . ?
Te2 Fe4 Fe6 58.58(2) . . ?
C12 Fe4 Fe5 93.0(2) . . ?
C10 Fe4 Fe5 157.9(2) . . ?
C11 Fe4 Fe5 102.7(2) . . ?
Te2 Fe4 Fe5 58.68(3) . . ?
Fe6 Fe4 Fe5 62.64(3) . . ?
C14 Fe5 C13 96.1(3) . . ?
C14 Fe5 C15 97.5(3) . . ?
C13 Fe5 C15 93.6(3) . . ?
C14 Fe5 Te2 148.7(2) . . ?
C13 Fe5 Te2 92.65(19) . . ?
C15 Fe5 Te2 112.0(2) . . ?
C14 Fe5 Cu3 126.6(2) . . ?
C13 Fe5 Cu3 131.7(2) . . ?
C15 Fe5 Cu3 62.76(18) . . ?
Te2 Fe5 Cu3 63.54(2) . . ?
C14 Fe5 Cu4 66.29(19) . . ?
C13 Fe5 Cu4 158.62(19) . . ?
C15 Fe5 Cu4 77.7(2) . . ?
Te2 Fe5 Cu4 108.70(3) . . ?
Cu3 Fe5 Cu4 61.26(3) . . ?
C14 Fe5 Fe4 93.0(2) . . ?
C13 Fe5 Fe4 86.9(2) . . ?
C15 Fe5 Fe4 169.4(2) . . ?
Te2 Fe5 Fe4 57.42(3) . . ?
Cu3 Fe5 Fe4 109.38(3) . . ?
Cu4 Fe5 Fe4 105.35(4) . . ?
C14 Fe5 Fe6 100.7(2) . . ?
C13 Fe5 Fe6 142.1(2) . . ?
C15 Fe5 Fe6 117.31(18) . . ?
Te2 Fe5 Fe6 56.78(2) . . ?
Cu3 Fe5 Fe6 58.26(3) . . ?
Cu4 Fe5 Fe6 57.23(3) . . ?
Fe4 Fe5 Fe6 58.68(3) . . ?
C18 Fe6 C16 100.0(3) . . ?
C18 Fe6 C17 96.6(3) . . ?
C16 Fe6 C17 92.1(3) . . ?
C18 Fe6 Te2 145.72(19) . . ?
C16 Fe6 Te2 112.3(2) . . ?
C17 Fe6 Te2 93.34(19) . . ?
C18 Fe6 Cu4 67.67(19) . . ?
C16 Fe6 Cu4 75.2(2) . . ?
C17 Fe6 Cu4 157.06(19) . . ?
Te2 Fe6 Cu4 109.08(3) . . ?
C18 Fe6 Cu3 128.30(19) . . ?
C16 Fe6 Cu3 62.72(18) . . ?
C17 Fe6 Cu3 130.0(2) . . ?
Te2 Fe6 Cu3 63.10(2) . . ?
Cu4 Fe6 Cu3 60.92(3) . . ?
C18 Fe6 Fe4 89.68(18) . . ?
C16 Fe6 Fe4 169.7(2) . . ?
C17 Fe6 Fe4 90.31(19) . . ?
Te2 Fe6 Fe4 57.46(2) . . ?
Cu4 Fe6 Fe4 105.59(4) . . ?
Cu3 Fe6 Fe4 108.34(3) . . ?
C18 Fe6 Fe5 99.51(19) . . ?
C16 Fe6 Fe5 115.54(19) . . ?
C17 Fe6 Fe5 144.65(19) . . ?
Te2 Fe6 Fe5 56.92(2) . . ?
Cu4 Fe6 Fe5 57.52(3) . . ?
Cu3 Fe6 Fe5 57.06(3) . . ?
Fe4 Fe6 Fe5 58.68(3) . . ?
C19 N1 C21 111.4(5) . . ?
C19 N1 C20 123.9(5) . . ?
C21 N1 C20 124.6(5) . . ?
C19 N2 C22 111.5(5) . . ?
C19 N2 C23 123.0(5) . . ?
C22 N2 C23 125.5(5) . . ?
C28 N3 C25 110.7(6) . . ?
C28 N3 C24 123.3(5) . . ?
C25 N3 C24 126.0(6) . . ?
C28 N4 C26 110.9(6) . . ?
C28 N4 C27 125.2(6) . . ?
C26 N4 C27 123.8(6) . . ?
C30 N5 C32 111.0(5) . . ?
C30 N5 C29 123.8(5) . . ?
C32 N5 C29 125.2(5) . . ?
C30 N6 C31 110.8(5) . . ?
C30 N6 C33 122.8(5) . . ?
C31 N6 C33 126.0(5) . . ?
C38 N7 C35 111.2(5) . . ?
C38 N7 C34 123.5(5) . . ?
C35 N7 C34 125.2(5) . . ?
C38 N8 C36 112.0(5) . . ?
C38 N8 C37 124.0(5) . . ?
C36 N8 C37 124.0(5) . . ?
O1 C1 Fe1 177.8(6) . . ?
O2 C2 Fe1 177.2(6) . . ?
O3 C3 Fe1 176.7(6) . . ?
O4 C4 Fe2 171.9(5) . . ?
O4 C4 Cu2 112.1(4) . . ?
Fe2 C4 Cu2 75.7(2) . . ?
O5 C5 Fe2 175.9(6) . . ?
O6 C6 Fe2 168.4(5) . . ?
O6 C6 Cu1 116.1(4) . . ?
Fe2 C6 Cu1 74.9(2) . . ?
O7 C7 Fe3 167.3(5) . . ?
O7 C7 Cu1 117.0(4) . . ?
Fe3 C7 Cu1 75.6(2) . . ?
O8 C8 Fe3 177.7(6) . . ?
O9 C9 Fe3 174.7(5) . . ?
O9 C9 Cu2 113.3(4) . . ?
Fe3 C9 Cu2 70.5(2) . . ?
O10 C10 Fe4 177.1(7) . . ?
O11 C11 Fe4 175.5(7) . . ?
O12 C12 Fe4 177.4(7) . . ?
O13 C13 Fe5 177.7(6) . . ?
O14 C14 Fe5 174.0(6) . . ?
O14 C14 Cu4 112.4(5) . . ?
Fe5 C14 Cu4 72.5(2) . . ?
O15 C15 Fe5 167.8(6) . . ?
O15 C15 Cu3 117.5(5) . . ?
Fe5 C15 Cu3 74.6(2) . . ?
O16 C16 Fe6 167.0(5) . . ?
O16 C16 Cu3 117.4(4) . . ?
Fe6 C16 Cu3 75.5(2) . . ?
O17 C17 Fe6 177.8(6) . . ?
O18 C18 Fe6 175.2(5) . . ?
O18 C18 Cu4 112.8(5) . . ?
Fe6 C18 Cu4 71.1(2) . . ?
N1 C19 N2 104.5(5) . . ?
N1 C19 Cu1 129.7(4) . . ?
N2 C19 Cu1 125.8(4) . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N1 106.4(5) . . ?
C22 C21 H21 126.8 . . ?
N1 C21 H21 126.8 . . ?
C21 C22 N2 106.2(6) . . ?
C21 C22 H22 126.9 . . ?
N2 C22 H22 126.9 . . ?
N2 C23 C24 112.1(5) . . ?
N2 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N2 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N3 C24 C23 111.7(5) . . ?
N3 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
N3 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 N3 107.3(7) . . ?
C26 C25 H25 126.4 . . ?
N3 C25 H25 126.4 . . ?
C25 C26 N4 106.8(6) . . ?
C25 C26 H26 126.6 . . ?
N4 C26 H26 126.6 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 N3 104.3(5) . . ?
N4 C28 Cu2 129.1(5) . . ?
N3 C28 Cu2 126.6(4) . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 N5 104.0(5) . . ?
N6 C30 Cu3 127.3(4) . . ?
N5 C30 Cu3 128.6(4) . . ?
C32 C31 N6 107.0(5) . . ?
C32 C31 H31 126.5 . . ?
N6 C31 H31 126.5 . . ?
C31 C32 N5 107.2(5) . . ?
C31 C32 H32 126.4 . . ?
N5 C32 H32 126.4 . . ?
N6 C33 C34 110.4(5) . . ?
N6 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
N6 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N7 C34 C33 112.1(5) . . ?
N7 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
N7 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 N7 106.9(6) . . ?
C36 C35 H35 126.5 . . ?
N7 C35 H35 126.5 . . ?
C35 C36 N8 106.5(6) . . ?
C35 C36 H36 126.7 . . ?
N8 C36 H36 126.7 . . ?
N8 C37 H37A 109.5 . . ?
N8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C38 N7 103.4(5) . . ?
N8 C38 Cu4 129.0(5) . . ?
N7 C38 Cu4 127.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.382
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1011563'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Cu2 Fe3 N4 O9 Te'
_chemical_formula_sum            'C20 H16 Cu2 Fe3 N4 O9 Te'
_chemical_formula_weight         878.60

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'
Fe Fe 0.3463 0.8444 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1041(4)
_cell_length_b                   13.6572(5)
_cell_length_c                   20.2351(8)
_cell_angle_alpha                76.356(2)
_cell_angle_beta                 82.953(2)
_cell_angle_gamma                79.062(2)
_cell_volume                     2655.32(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    4.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2913
_exptl_absorpt_correction_T_max  0.6259
_exptl_absorpt_process_details   'SADABS, 2003'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17054
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.07
_reflns_number_total             9004
_reflns_number_gt                7888
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
delu 0.02 N7 C36
simu 0.02 N7 C36
delu 0.001 C34 C35
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0370P)²+3.5747P] 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         9004
_refine_ls_number_parameters     703
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1212(5) 1.1283(3) 0.2705(2) 0.0326(10) Uani 1 1 d . . .
C2 C 0.0349(4) 1.0497(3) 0.3740(2) 0.0330(10) Uani 1 1 d . . .
C3 C -0.2259(5) 1.0549(3) 0.3899(2) 0.0329(10) Uani 1 1 d . . .
C4 C 0.0490(5) 0.8499(3) 0.4566(2) 0.0378(11) Uani 1 1 d . . .
C5 C -0.2187(5) 0.8462(4) 0.4773(2) 0.0429(12) Uani 1 1 d . . .
C6 C -0.0584(5) 0.6947(3) 0.4363(2) 0.0345(10) Uani 1 1 d . . .
C7 C 0.0357(5) 0.7063(3) 0.2945(2) 0.0328(10) Uani 1 1 d . . .
C8 C 0.1954(5) 0.8137(3) 0.3302(2) 0.0367(11) Uani 1 1 d . . .
C9 C 0.1028(5) 0.8541(3) 0.2034(2) 0.0310(10) Uani 1 1 d . . .
C10 C 0.6690(6) 0.6364(4) 0.2961(2) 0.0455(13) Uani 1 1 d . . .
C11 C 0.5506(5) 0.7832(3) 0.2057(2) 0.0368(11) Uani 1 1 d . . .
C12 C 0.7685(5) 0.6714(3) 0.1620(2) 0.0349(10) Uani 1 1 d . . .
C13 C 0.5001(5) 0.7782(4) 0.0631(2) 0.0379(11) Uani 1 1 d . . .
C14 C 0.4125(5) 0.6202(3) 0.0446(2) 0.0402(11) Uani 1 1 d . . .
C15 C 0.6826(5) 0.6102(3) 0.0489(2) 0.0349(11) Uani 1 1 d . . .
C16 C 0.4868(4) 0.4199(3) 0.1360(2) 0.0290(9) Uani 1 1 d . . .
C17 C 0.7319(4) 0.4206(3) 0.1470(2) 0.0266(9) Uani 1 1 d . . .
C18 C 0.5586(5) 0.3648(3) 0.2591(2) 0.0343(10) Uani 1 1 d . . .
C19 C -0.0759(4) 1.0710(3) 0.1166(2) 0.0276(9) Uani 1 1 d . . .
C20 C -0.2265(5) 0.9624(4) 0.0914(2) 0.0436(12) Uani 1 1 d . . .
H20A H -0.2707 0.9593 0.0516 0.065 Uiso 1 1 calc R . .
H20B H -0.2951 0.9732 0.1288 0.065 Uiso 1 1 calc R . .
H20C H -0.1650 0.8980 0.1059 0.065 Uiso 1 1 calc R . .
C21 C -0.1426(5) 1.1110(4) 0.0101(2) 0.0488(13) Uani 1 1 d . . .
H21 H -0.1865 1.1090 -0.0283 0.059 Uiso 1 1 calc R . .
C22 C -0.0630(5) 1.1762(4) 0.0127(2) 0.0464(13) Uani 1 1 d . . .
H22 H -0.0392 1.2299 -0.0235 0.056 Uiso 1 1 calc R . .
C23 C 0.0713(5) 1.2055(3) 0.1000(2) 0.0388(11) Uani 1 1 d . . .
H23A H 0.0663 1.1899 0.1505 0.047 Uiso 1 1 calc R . .
H23B H 0.0422 1.2801 0.0842 0.047 Uiso 1 1 calc R . .
C24 C 0.2169(4) 1.1765(3) 0.0726(2) 0.0357(10) Uani 1 1 d . . .
H24A H 0.2181 1.1738 0.0240 0.043 Uiso 1 1 calc R . .
H24B H 0.2681 1.2306 0.0746 0.043 Uiso 1 1 calc R . .
C25 C 0.2878(5) 1.0746(3) 0.1112(2) 0.0346(10) Uani 1 1 d . . .
H25A H 0.2209 1.0279 0.1275 0.042 Uiso 1 1 calc R . .
H25B H 0.3570 1.0437 0.0797 0.042 Uiso 1 1 calc R . .
C26 C 0.4725(5) 1.1222(3) 0.1611(3) 0.0416(12) Uani 1 1 d . . .
H26 H 0.5202 1.1492 0.1194 0.050 Uiso 1 1 calc R . .
C27 C 0.5070(5) 1.1129(4) 0.2236(3) 0.0467(13) Uani 1 1 d . . .
H27 H 0.5853 1.1324 0.2350 0.056 Uiso 1 1 calc R . .
C28 C 0.4182(5) 1.0434(4) 0.3426(3) 0.0521(14) Uani 1 1 d . . .
H28A H 0.4974 1.0661 0.3538 0.078 Uiso 1 1 calc R . .
H28B H 0.4265 0.9691 0.3585 0.078 Uiso 1 1 calc R . .
H28C H 0.3361 1.0767 0.3649 0.078 Uiso 1 1 calc R . .
C29 C 0.3131(4) 1.0522(3) 0.2353(2) 0.0304(9) Uani 1 1 d . . .
C30 C 0.5158(5) 0.4430(3) 0.4012(2) 0.0313(10) Uani 1 1 d . . .
C31 C 0.2669(6) 0.4638(6) 0.3988(3) 0.078(2) Uani 1 1 d . . .
H31A H 0.1912 0.4432 0.4309 0.117 Uiso 1 1 calc R . .
H31B H 0.2700 0.4359 0.3582 0.117 Uiso 1 1 calc R . .
H31C H 0.2548 0.5386 0.3855 0.117 Uiso 1 1 calc R . .
C32 C 0.4005(6) 0.3690(4) 0.4972(2) 0.0527(14) Uani 1 1 d . . .
H32 H 0.3272 0.3483 0.5281 0.063 Uiso 1 1 calc R . .
C33 C 0.5290(6) 0.3501(4) 0.5088(2) 0.0478(13) Uani 1 1 d . . .
H33 H 0.5662 0.3124 0.5500 0.057 Uiso 1 1 calc R . .
C34 C 0.7417(5) 0.3963(5) 0.4453(3) 0.0567(14) Uani 1 1 d U . .
H34A H 0.7799 0.3570 0.4884 0.068 Uiso 1 1 calc R . .
H34B H 0.7572 0.4676 0.4382 0.068 Uiso 1 1 calc R . .
C35 C 0.8170(6) 0.3476(4) 0.3830(3) 0.0539(13) Uani 1 1 d U . .
H35A H 0.8130 0.2736 0.3927 0.065 Uiso 1 1 calc R . .
H35B H 0.7723 0.3810 0.3406 0.065 Uiso 1 1 calc R . .
C36 C 0.9552(6) 0.3632(5) 0.3750(3) 0.0640(16) Uani 1 1 d U . .
H36A H 1.0074 0.3108 0.4091 0.077 Uiso 1 1 calc R . .
H36B H 0.9590 0.4312 0.3834 0.077 Uiso 1 1 calc R . .
C37 C 1.1457(5) 0.3063(4) 0.2970(3) 0.0498(13) Uani 1 1 d . . .
H37 H 1.1962 0.2580 0.3305 0.060 Uiso 1 1 calc R . .
C38 C 1.1861(5) 0.3378(3) 0.2321(3) 0.0441(12) Uani 1 1 d . . .
H38 H 1.2709 0.3154 0.2098 0.053 Uiso 1 1 calc R . .
C39 C 1.0931(5) 0.4699(4) 0.1334(2) 0.0476(13) Uani 1 1 d . . .
H39A H 1.1806 0.4466 0.1104 0.071 Uiso 1 1 calc R . .
H39B H 1.0863 0.5421 0.1345 0.071 Uiso 1 1 calc R . .
H39C H 1.0200 0.4619 0.1085 0.071 Uiso 1 1 calc R . .
C40 C 0.9742(5) 0.4220(3) 0.2480(2) 0.0320(10) Uani 1 1 d . . .
N1 N -0.1499(4) 1.0467(3) 0.07337(17) 0.0335(8) Uani 1 1 d . . .
N2 N -0.0208(4) 1.1516(3) 0.07819(17) 0.0329(8) Uani 1 1 d . . .
N3 N 0.3524(3) 1.0841(2) 0.16935(19) 0.0318(8) Uani 1 1 d . . .
N4 N 0.4101(4) 1.0705(3) 0.2691(2) 0.0364(9) Uani 1 1 d . . .
N5 N 0.3936(4) 0.4248(3) 0.43147(18) 0.0422(10) Uani 1 1 d . . .
N6 N 0.6002(4) 0.3948(3) 0.45048(18) 0.0389(9) Uani 1 1 d . . .
N7 N 1.0165(4) 0.3572(3) 0.30640(19) 0.0436(10) Uani 1 1 d U . .
N8 N 1.0821(4) 0.4092(3) 0.20291(19) 0.0349(9) Uani 1 1 d . . .
O1 O -0.1494(4) 1.2113(2) 0.24128(17) 0.0560(10) Uani 1 1 d . . .
O2 O 0.1004(3) 1.0823(3) 0.40298(18) 0.0503(9) Uani 1 1 d . . .
O3 O -0.3147(3) 1.0856(3) 0.42427(18) 0.0518(9) Uani 1 1 d . . .
O4 O 0.1338(4) 0.8585(3) 0.48630(18) 0.0570(10) Uani 1 1 d . . .
O5 O -0.3039(4) 0.8519(4) 0.5199(2) 0.0720(12) Uani 1 1 d . . .
O6 O -0.0409(4) 0.6076(2) 0.45375(17) 0.0511(9) Uani 1 1 d . . .
O7 O 0.0368(4) 0.6223(2) 0.29512(18) 0.0511(9) Uani 1 1 d . . .
O8 O 0.2978(4) 0.7893(3) 0.35441(18) 0.0565(10) Uani 1 1 d . . .
O9 O 0.1566(4) 0.8466(2) 0.15046(15) 0.0519(10) Uani 1 1 d . . .
O10 O 0.7151(5) 0.6411(3) 0.34518(18) 0.0756(14) Uani 1 1 d . . .
O11 O 0.5109(4) 0.8687(2) 0.2016(2) 0.0580(10) Uani 1 1 d . . .
O12 O 0.8646(3) 0.6954(2) 0.12985(18) 0.0516(9) Uani 1 1 d . . .
O13 O 0.4853(4) 0.8639(2) 0.03904(18) 0.0544(10) Uani 1 1 d . . .
O14 O 0.3366(4) 0.6065(3) 0.01177(19) 0.0592(10) Uani 1 1 d . . .
O15 O 0.7821(4) 0.5911(3) 0.01701(17) 0.0485(9) Uani 1 1 d . . .
O16 O 0.4323(3) 0.3821(2) 0.10460(16) 0.0411(8) Uani 1 1 d . . .
O17 O 0.8213(3) 0.3819(2) 0.11567(15) 0.0382(7) Uani 1 1 d . . .
O18 O 0.5470(4) 0.2896(2) 0.29633(16) 0.0514(10) Uani 1 1 d . . .
Fe1 Fe -0.08844(6) 1.01267(4) 0.33374(3) 0.02307(13) Uani 1 1 d . . .
Fe2 Fe -0.08410(6) 0.82973(4) 0.41401(3) 0.02778(14) Uani 1 1 d . . .
Fe3 Fe 0.04182(6) 0.83672(4) 0.29082(3) 0.02298(13) Uani 1 1 d . . .
Fe4 Fe 0.61649(6) 0.65190(4) 0.21276(3) 0.02463(13) Uani 1 1 d . . .
Fe5 Fe 0.52722(6) 0.64447(4) 0.09643(3) 0.02772(14) Uani 1 1 d . . .
Fe6 Fe 0.57415(6) 0.46988(4) 0.18683(3) 0.02251(13) Uani 1 1 d . . .
Cu1 Cu -0.05539(5) 1.00184(4) 0.21021(2) 0.02802(12) Uani 1 1 d . . .
Cu2 Cu 0.15333(5) 0.99282(4) 0.27468(3) 0.03059(13) Uani 1 1 d . . .
Cu3 Cu 0.55426(5) 0.50772(4) 0.30677(2) 0.02929(13) Uani 1 1 d . . .
Cu4 Cu 0.79540(5) 0.49740(4) 0.22813(3) 0.03014(13) Uani 1 1 d . . .
Te1 Te -0.20948(3) 0.88170(2) 0.309520(13) 0.02719(8) Uani 1 1 d . . .
Te2 Te 0.38628(3) 0.612235(19) 0.206256(13) 0.02727(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
C1 O1 1.148(5) . ?
C1 Fe1 1.788(4) . ?
C1 Cu1 2.296(4) . ?
C2 O2 1.145(5) . ?
C2 Fe1 1.776(5) . ?
C2 Cu2 2.422(4) . ?
C3 O3 1.143(5) . ?
C3 Fe1 1.781(5) . ?
C4 O4 1.143(6) . ?
C4 Fe2 1.779(5) . ?
C5 O5 1.146(6) . ?
C5 Fe2 1.770(5) . ?
C6 O6 1.144(5) . ?
C6 Fe2 1.769(4) . ?
C7 O7 1.142(5) . ?
C7 Fe3 1.777(4) . ?
C8 O8 1.157(5) . ?
C8 Fe3 1.772(5) . ?
C8 Cu2 2.420(4) . ?
C9 O9 1.158(5) . ?
C9 Fe3 1.777(4) . ?
C9 Cu1 2.345(4) . ?
C10 O10 1.167(6) . ?
C10 Fe4 1.783(5) . ?
C10 Cu3 2.238(5) . ?
C11 O11 1.148(5) . ?
C11 Fe4 1.768(4) . ?
C12 O12 1.157(5) . ?
C12 Fe4 1.768(5) . ?
C12 Cu4 2.420(4) . ?
C13 O13 1.145(5) . ?
C13 Fe5 1.772(5) . ?
C14 O14 1.141(6) . ?
C14 Fe5 1.778(5) . ?
C15 O15 1.147(5) . ?
C15 Fe5 1.781(5) . ?
C16 O16 1.150(5) . ?
C16 Fe6 1.756(5) . ?
C17 O17 1.155(5) . ?
C17 Fe6 1.782(4) . ?
C17 Cu4 2.352(4) . ?
C18 O18 1.138(5) . ?
C18 Fe6 1.806(4) . ?
C18 Cu3 2.364(4) . ?
C19 N1 1.351(5) . ?
C19 N2 1.359(5) . ?
C19 Cu1 1.925(4) . ?
C20 N1 1.459(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.321(7) . ?
C21 N1 1.373(5) . ?
C21 H21 0.9500 . ?
C22 N2 1.387(6) . ?
C22 H22 0.9500 . ?
C23 N2 1.455(6) . ?
C23 C24 1.521(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.520(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N3 1.456(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.323(7) . ?
C26 N3 1.386(6) . ?
C26 H26 0.9500 . ?
C27 N4 1.373(6) . ?
C27 H27 0.9500 . ?
C28 N4 1.454(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N3 1.337(5) . ?
C29 N4 1.352(6) . ?
C29 Cu2 1.944(4) . ?
C30 N5 1.349(6) . ?
C30 N6 1.356(5) . ?
C30 Cu3 1.934(4) . ?
C31 N5 1.463(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.314(8) . ?
C32 N5 1.371(6) . ?
C32 H32 0.9500 . ?
C33 N6 1.379(6) . ?
C33 H33 0.9500 . ?
C34 N6 1.425(7) . ?
C34 C35 1.606(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.437(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N7 1.463(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.321(7) . ?
C37 N7 1.371(6) . ?
C37 H37 0.9500 . ?
C38 N8 1.377(6) . ?
C38 H38 0.9500 . ?
C39 N8 1.458(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N8 1.346(5) . ?
C40 N7 1.360(5) . ?
C40 Cu4 1.939(4) . ?
Fe1 Te1 2.5151(6) . ?
Fe1 Cu1 2.5165(7) . ?
Fe1 Cu2 2.5797(8) . ?
Fe1 Fe2 2.6350(7) . ?
Fe1 Fe3 2.7866(8) . ?
Fe2 Te1 2.4873(6) . ?
Fe2 Fe3 2.6452(8) . ?
Fe3 Te1 2.5000(6) . ?
Fe3 Cu2 2.5326(8) . ?
Fe3 Cu1 2.5550(7) . ?
Fe4 Cu4 2.4895(7) . ?
Fe4 Cu3 2.5100(7) . ?
Fe4 Te2 2.5115(7) . ?
Fe4 Fe5 2.6521(8) . ?
Fe4 Fe6 2.7770(8) . ?
Fe5 Te2 2.4820(6) . ?
Fe5 Fe6 2.6424(7) . ?
Fe6 Te2 2.5129(6) . ?
Fe6 Cu3 2.5750(8) . ?
Fe6 Cu4 2.6006(8) . ?
Cu1 Cu2 2.5817(7) . ?
Cu1 Te1 2.7930(5) . ?
Cu3 Cu4 2.7409(7) . ?
Cu3 Te2 2.7591(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 Fe1 166.0(4) . . ?
O1 C1 Cu1 119.1(3) . . ?
Fe1 C1 Cu1 74.92(15) . . ?
O2 C2 Fe1 170.9(4) . . ?
O2 C2 Cu2 113.9(3) . . ?
Fe1 C2 Cu2 74.06(16) . . ?
O3 C3 Fe1 177.4(4) . . ?
O4 C4 Fe2 176.7(4) . . ?
O5 C5 Fe2 176.6(5) . . ?
O6 C6 Fe2 176.8(4) . . ?
O7 C7 Fe3 177.0(4) . . ?
O8 C8 Fe3 173.3(4) . . ?
O8 C8 Cu2 113.0(4) . . ?
Fe3 C8 Cu2 72.48(15) . . ?
O9 C9 Fe3 166.7(3) . . ?
O9 C9 Cu1 118.1(3) . . ?
Fe3 C9 Cu1 75.21(15) . . ?
O10 C10 Fe4 167.6(4) . . ?
O10 C10 Cu3 116.1(3) . . ?
Fe4 C10 Cu3 76.30(18) . . ?
O11 C11 Fe4 178.2(5) . . ?
O12 C12 Fe4 172.2(4) . . ?
O12 C12 Cu4 115.4(3) . . ?
Fe4 C12 Cu4 71.03(14) . . ?
O13 C13 Fe5 177.1(4) . . ?
O14 C14 Fe5 178.3(5) . . ?
O15 C15 Fe5 177.9(4) . . ?
O16 C16 Fe6 176.4(4) . . ?
O17 C17 Fe6 168.8(4) . . ?
O17 C17 Cu4 114.6(3) . . ?
Fe6 C17 Cu4 76.58(15) . . ?
O18 C18 Fe6 168.1(4) . . ?
O18 C18 Cu3 116.8(3) . . ?
Fe6 C18 Cu3 74.94(15) . . ?
N1 C19 N2 104.2(3) . . ?
N1 C19 Cu1 125.9(3) . . ?
N2 C19 Cu1 129.9(3) . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N1 107.2(4) . . ?
C22 C21 H21 126.4 . . ?
N1 C21 H21 126.4 . . ?
C21 C22 N2 107.2(4) . . ?
C21 C22 H22 126.4 . . ?
N2 C22 H22 126.4 . . ?
N2 C23 C24 112.5(4) . . ?
N2 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
N2 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 113.7(3) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
N3 C25 C24 112.7(4) . . ?
N3 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
N3 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 N3 105.6(4) . . ?
C27 C26 H26 127.2 . . ?
N3 C26 H26 127.2 . . ?
C26 C27 N4 108.2(4) . . ?
C26 C27 H27 125.9 . . ?
N4 C27 H27 125.9 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 N4 104.4(4) . . ?
N3 C29 Cu2 128.3(3) . . ?
N4 C29 Cu2 127.2(3) . . ?
N5 C30 N6 102.8(4) . . ?
N5 C30 Cu3 126.1(3) . . ?
N6 C30 Cu3 130.7(3) . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N5 106.1(5) . . ?
C33 C32 H32 127.0 . . ?
N5 C32 H32 127.0 . . ?
C32 C33 N6 107.7(4) . . ?
C32 C33 H33 126.1 . . ?
N6 C33 H33 126.1 . . ?
N6 C34 C35 110.7(5) . . ?
N6 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 107.9(5) . . ?
C36 C35 H35A 110.1 . . ?
C34 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 N7 111.1(5) . . ?
C35 C36 H36A 109.4 . . ?
N7 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
N7 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 N7 106.4(4) . . ?
C38 C37 H37 126.8 . . ?
N7 C37 H37 126.8 . . ?
C37 C38 N8 107.1(4) . . ?
C37 C38 H38 126.5 . . ?
N8 C38 H38 126.5 . . ?
N8 C39 H39A 109.5 . . ?
N8 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N8 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C40 N7 102.7(4) . . ?
N8 C40 Cu4 126.9(3) . . ?
N7 C40 Cu4 129.7(3) . . ?
C19 N1 C21 111.2(4) . . ?
C19 N1 C20 124.4(3) . . ?
C21 N1 C20 124.4(4) . . ?
C19 N2 C22 110.2(4) . . ?
C19 N2 C23 126.6(4) . . ?
C22 N2 C23 123.2(4) . . ?
C29 N3 C26 111.6(4) . . ?
C29 N3 C25 126.6(4) . . ?
C26 N3 C25 121.7(4) . . ?
C29 N4 C27 110.2(4) . . ?
C29 N4 C28 126.0(4) . . ?
C27 N4 C28 123.8(4) . . ?
C30 N5 C32 112.5(4) . . ?
C30 N5 C31 123.8(4) . . ?
C32 N5 C31 123.6(4) . . ?
C30 N6 C33 110.8(4) . . ?
C30 N6 C34 125.1(4) . . ?
C33 N6 C34 123.9(4) . . ?
C40 N7 C37 112.0(4) . . ?
C40 N7 C36 124.6(4) . . ?
C37 N7 C36 120.6(4) . . ?
C40 N8 C38 111.8(4) . . ?
C40 N8 C39 124.3(4) . . ?
C38 N8 C39 123.7(4) . . ?
C2 Fe1 C3 94.19(19) . . ?
C2 Fe1 C1 97.1(2) . . ?
C3 Fe1 C1 92.06(19) . . ?
C2 Fe1 Te1 152.63(14) . . ?
C3 Fe1 Te1 92.37(14) . . ?
C1 Fe1 Te1 109.18(15) . . ?
C2 Fe1 Cu1 122.05(14) . . ?
C3 Fe1 Cu1 135.95(14) . . ?
C1 Fe1 Cu1 61.77(13) . . ?
Te1 Fe1 Cu1 67.432(19) . . ?
C2 Fe1 Cu2 64.50(14) . . ?
C3 Fe1 Cu2 158.02(14) . . ?
C1 Fe1 Cu2 85.73(14) . . ?
Te1 Fe1 Cu2 109.02(2) . . ?
Cu1 Fe1 Cu2 60.86(2) . . ?
C2 Fe1 Fe2 96.20(14) . . ?
C3 Fe1 Fe2 86.50(14) . . ?
C1 Fe1 Fe2 166.67(15) . . ?
Te1 Fe1 Fe2 57.703(18) . . ?
Cu1 Fe1 Fe2 110.90(3) . . ?
Cu2 Fe1 Fe2 100.48(3) . . ?
C2 Fe1 Fe3 105.10(14) . . ?
C3 Fe1 Fe3 140.97(14) . . ?
C1 Fe1 Fe3 118.07(13) . . ?
Te1 Fe1 Fe3 55.987(18) . . ?
Cu1 Fe1 Fe3 57.335(19) . . ?
Cu2 Fe1 Fe3 56.16(2) . . ?
Fe2 Fe1 Fe3 58.33(2) . . ?
C6 Fe2 C5 95.0(2) . . ?
C6 Fe2 C4 98.6(2) . . ?
C5 Fe2 C4 98.7(2) . . ?
C6 Fe2 Te1 106.58(14) . . ?
C5 Fe2 Te1 100.57(16) . . ?
C4 Fe2 Te1 146.57(14) . . ?
C6 Fe2 Fe1 157.18(14) . . ?
C5 Fe2 Fe1 104.57(16) . . ?
C4 Fe2 Fe1 90.08(14) . . ?
Te1 Fe2 Fe1 58.730(18) . . ?
C6 Fe2 Fe3 93.97(14) . . ?
C5 Fe2 Fe3 158.62(16) . . ?
C4 Fe2 Fe3 99.07(15) . . ?
Te1 Fe2 Fe3 58.201(18) . . ?
Fe1 Fe2 Fe3 63.71(2) . . ?
C8 Fe3 C9 100.9(2) . . ?
C8 Fe3 C7 96.0(2) . . ?
C9 Fe3 C7 90.70(19) . . ?
C8 Fe3 Te1 144.09(15) . . ?
C9 Fe3 Te1 113.71(15) . . ?
C7 Fe3 Te1 92.99(15) . . ?
C8 Fe3 Cu2 65.66(15) . . ?
C9 Fe3 Cu2 78.45(14) . . ?
C7 Fe3 Cu2 155.91(15) . . ?
Te1 Fe3 Cu2 111.04(2) . . ?
C8 Fe3 Cu1 126.17(15) . . ?
C9 Fe3 Cu1 62.54(12) . . ?
C7 Fe3 Cu1 132.10(14) . . ?
Te1 Fe3 Cu1 67.069(19) . . ?
Cu2 Fe3 Cu1 60.99(2) . . ?
C8 Fe3 Fe2 87.12(15) . . ?
C9 Fe3 Fe2 170.98(14) . . ?
C7 Fe3 Fe2 92.58(14) . . ?
Te1 Fe3 Fe2 57.737(19) . . ?
Cu2 Fe3 Fe2 101.45(3) . . ?
Cu1 Fe3 Fe2 109.37(3) . . ?
C8 Fe3 Fe1 100.47(15) . . ?
C9 Fe3 Fe1 115.85(12) . . ?
C7 Fe3 Fe1 145.00(14) . . ?
Te1 Fe3 Fe1 56.505(17) . . ?
Cu2 Fe3 Fe1 57.79(2) . . ?
Cu1 Fe3 Fe1 56.011(19) . . ?
Fe2 Fe3 Fe1 57.97(2) . . ?
C12 Fe4 C11 95.46(19) . . ?
C12 Fe4 C10 101.0(2) . . ?
C11 Fe4 C10 93.5(2) . . ?
C12 Fe4 Cu4 66.79(13) . . ?
C11 Fe4 Cu4 155.42(16) . . ?
C10 Fe4 Cu4 74.51(18) . . ?
C12 Fe4 Cu3 132.81(14) . . ?
C11 Fe4 Cu3 126.19(15) . . ?
C10 Fe4 Cu3 60.05(14) . . ?
Cu4 Fe4 Cu3 66.49(2) . . ?
C12 Fe4 Te2 141.30(16) . . ?
C11 Fe4 Te2 91.45(15) . . ?
C10 Fe4 Te2 116.54(16) . . ?
Cu4 Fe4 Te2 113.06(2) . . ?
Cu3 Fe4 Te2 66.658(19) . . ?
C12 Fe4 Fe5 84.13(15) . . ?
C11 Fe4 Fe5 93.97(16) . . ?
C10 Fe4 Fe5 170.48(15) . . ?
Cu4 Fe4 Fe5 100.60(3) . . ?
Cu3 Fe4 Fe5 110.61(3) . . ?
Te2 Fe4 Fe5 57.381(19) . . ?
C12 Fe4 Fe6 101.75(14) . . ?
C11 Fe4 Fe6 144.87(16) . . ?
C10 Fe4 Fe6 112.60(15) . . ?
Cu4 Fe4 Fe6 58.88(2) . . ?
Cu3 Fe4 Fe6 58.03(2) . . ?
Te2 Fe4 Fe6 56.469(18) . . ?
Fe5 Fe4 Fe6 58.19(2) . . ?
C13 Fe5 C14 94.2(2) . . ?
C13 Fe5 C15 99.24(19) . . ?
C14 Fe5 C15 99.5(2) . . ?
C13 Fe5 Te2 107.35(14) . . ?
C14 Fe5 Te2 97.13(15) . . ?
C15 Fe5 Te2 147.32(13) . . ?
C13 Fe5 Fe6 158.71(16) . . ?
C14 Fe5 Fe6 103.03(14) . . ?
C15 Fe5 Fe6 90.18(12) . . ?
Te2 Fe5 Fe6 58.630(18) . . ?
C13 Fe5 Fe4 96.06(16) . . ?
C14 Fe5 Fe4 155.41(15) . . ?
C15 Fe5 Fe4 100.76(15) . . ?
Te2 Fe5 Fe4 58.462(18) . . ?
Fe6 Fe5 Fe4 63.27(2) . . ?
C16 Fe6 C17 90.59(19) . . ?
C16 Fe6 C18 92.74(19) . . ?
C17 Fe6 C18 99.56(19) . . ?
C16 Fe6 Te2 96.17(14) . . ?
C17 Fe6 Te2 152.93(12) . . ?
C18 Fe6 Te2 106.23(14) . . ?
C16 Fe6 Cu3 140.42(13) . . ?
C17 Fe6 Cu3 121.99(13) . . ?
C18 Fe6 Cu3 62.42(14) . . ?
Te2 Fe6 Cu3 65.666(19) . . ?
C16 Fe6 Cu4 152.17(14) . . ?
C17 Fe6 Cu4 61.62(13) . . ?
C18 Fe6 Cu4 90.68(15) . . ?
Te2 Fe6 Cu4 109.33(2) . . ?
Cu3 Fe6 Cu4 63.95(2) . . ?
C16 Fe6 Fe5 86.19(13) . . ?
C17 Fe6 Fe5 97.06(12) . . ?
C18 Fe6 Fe5 163.36(15) . . ?
Te2 Fe6 Fe5 57.496(18) . . ?
Cu3 Fe6 Fe5 108.90(3) . . ?
Cu4 Fe6 Fe5 98.01(2) . . ?
C16 Fe6 Fe4 142.78(13) . . ?
C17 Fe6 Fe4 104.18(13) . . ?
C18 Fe6 Fe4 117.43(14) . . ?
Te2 Fe6 Fe4 56.424(18) . . ?
Cu3 Fe6 Fe4 55.783(19) . . ?
Cu4 Fe6 Fe4 55.03(2) . . ?
Fe5 Fe6 Fe4 58.54(2) . . ?
C19 Cu1 C1 104.48(16) . . ?
C19 Cu1 C9 104.18(15) . . ?
C1 Cu1 C9 143.45(15) . . ?
C19 Cu1 Fe1 147.60(12) . . ?
C1 Cu1 Fe1 43.31(10) . . ?
C9 Cu1 Fe1 106.78(10) . . ?
C19 Cu1 Fe3 145.62(12) . . ?
C1 Cu1 Fe3 109.14(10) . . ?
C9 Cu1 Fe3 42.25(10) . . ?
Fe1 Cu1 Fe3 66.65(2) . . ?
C19 Cu1 Cu2 124.58(13) . . ?
C1 Cu1 Cu2 76.47(11) . . ?
C9 Cu1 Cu2 68.72(11) . . ?
Fe1 Cu1 Cu2 60.78(2) . . ?
Fe3 Cu1 Cu2 59.08(2) . . ?
C19 Cu1 Te1 134.36(13) . . ?
C1 Cu1 Te1 87.34(11) . . ?
C9 Cu1 Te1 88.60(10) . . ?
Fe1 Cu1 Te1 56.260(17) . . ?
Fe3 Cu1 Te1 55.524(17) . . ?
Cu2 Cu1 Te1 100.973(19) . . ?
C29 Cu2 C8 115.48(17) . . ?
C29 Cu2 C2 116.46(17) . . ?
C8 Cu2 C2 95.36(15) . . ?
C29 Cu2 Fe3 144.31(12) . . ?
C8 Cu2 Fe3 41.86(12) . . ?
C2 Cu2 Fe3 95.70(11) . . ?
C29 Cu2 Fe1 149.43(12) . . ?
C8 Cu2 Fe1 90.88(12) . . ?
C2 Cu2 Fe1 41.44(11) . . ?
Fe3 Cu2 Fe1 66.05(2) . . ?
C29 Cu2 Cu1 124.98(13) . . ?
C8 Cu2 Cu1 101.51(12) . . ?
C2 Cu2 Cu1 97.81(11) . . ?
Fe3 Cu2 Cu1 59.94(2) . . ?
Fe1 Cu2 Cu1 58.36(2) . . ?
C30 Cu3 C10 111.99(18) . . ?
C30 Cu3 C18 97.80(16) . . ?
C10 Cu3 C18 139.52(18) . . ?
C30 Cu3 Fe4 153.68(13) . . ?
C10 Cu3 Fe4 43.65(13) . . ?
C18 Cu3 Fe4 108.22(11) . . ?
C30 Cu3 Fe6 140.12(12) . . ?
C10 Cu3 Fe6 105.39(13) . . ?
C18 Cu3 Fe6 42.64(10) . . ?
Fe4 Cu3 Fe6 66.19(2) . . ?
C30 Cu3 Cu4 129.17(14) . . ?
C10 Cu3 Cu4 63.28(14) . . ?
C18 Cu3 Cu4 76.78(11) . . ?
Fe4 Cu3 Cu4 56.396(19) . . ?
Fe6 Cu3 Cu4 58.48(2) . . ?
C30 Cu3 Te2 131.63(14) . . ?
C10 Cu3 Te2 94.03(14) . . ?
C18 Cu3 Te2 85.23(11) . . ?
Fe4 Cu3 Te2 56.697(18) . . ?
Fe6 Cu3 Te2 56.082(17) . . ?
Cu4 Cu3 Te2 98.668(19) . . ?
C40 Cu4 C17 103.52(16) . . ?
C40 Cu4 C12 120.32(17) . . ?
C17 Cu4 C12 97.91(14) . . ?
C40 Cu4 Fe4 154.84(13) . . ?
C17 Cu4 Fe4 97.76(10) . . ?
C12 Cu4 Fe4 42.18(11) . . ?
C40 Cu4 Fe6 138.98(13) . . ?
C17 Cu4 Fe6 41.80(10) . . ?
C12 Cu4 Fe6 90.99(12) . . ?
Fe4 Cu4 Fe6 66.09(2) . . ?
C40 Cu4 Cu3 131.52(12) . . ?
C17 Cu4 Cu3 97.23(10) . . ?
C12 Cu4 Cu3 99.06(11) . . ?
Fe4 Cu4 Cu3 57.114(19) . . ?
Fe6 Cu4 Cu3 57.570(19) . . ?
Fe2 Te1 Fe3 64.062(19) . . ?
Fe2 Te1 Fe1 63.567(19) . . ?
Fe3 Te1 Fe1 67.51(2) . . ?
Fe2 Te1 Cu1 106.817(19) . . ?
Fe3 Te1 Cu1 57.407(16) . . ?
Fe1 Te1 Cu1 56.307(17) . . ?
Fe5 Te2 Fe4 64.16(2) . . ?
Fe5 Te2 Fe6 63.874(18) . . ?
Fe4 Te2 Fe6 67.107(19) . . ?
Fe5 Te2 Cu3 108.06(2) . . ?
Fe4 Te2 Cu3 56.645(17) . . ?
Fe6 Te2 Cu3 58.251(18) . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.098
