# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_1
_database_code_depnum_ccdc_archive 'CCDC 1485723'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H20 Cu Fe Gd N8 O7.65, 3.35(O1)'
_chemical_formula_sum            'C25 H34 Cu Fe Gd N8 O11'
_chemical_formula_weight         899.24
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.923(3)
_cell_length_b                   12.032(2)
_cell_length_c                   22.590(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.13(3)
_cell_angle_gamma                90
_cell_volume                     3338.1(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6137
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.091
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31983
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         3.269
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6137
_reflns_number_total             7619
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_collection       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_reduction        'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.813
_refine_diff_density_min         -1.821
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7619
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0368P)²+4.0353P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0912
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq, Uanis(O7W) \\sim Ueq, Uanis(O6W) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(N2')=1-FVAR(1)
 Sof(N2)=FVAR(1)
 Sof(O1W')=1-FVAR(2)
 Sof(O1W)=FVAR(2)
 Sof(O6W')=1-FVAR(3)
 Sof(O6W)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C25(H25A,H25B), C26(H26A,H26B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C10(H10), C21(H21), C24(H24), C27(H27), C28(H28)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.73465(2) -0.73615(2) -0.15893(2) 0.03175(7) Uani 1 1 d . . . . .
Cu1 Cu 0.88477(5) -0.82431(5) -0.01363(2) 0.05320(17) Uani 1 1 d . . . . .
Fe1 Fe 0.30362(4) -0.76120(4) -0.16698(3) 0.02897(12) Uani 1 1 d . . . . .
O1 O 0.8950(2) -0.7179(2) -0.07607(13) 0.0388(7) Uani 1 1 d . . . . .
O2 O 0.8851(2) -0.6129(2) -0.17861(12) 0.0363(6) Uani 1 1 d . . . . .
O3 O 0.7728(3) -0.8814(2) -0.08682(12) 0.0448(7) Uani 1 1 d . . . . .
O4 O 0.6392(2) -0.9225(2) -0.19747(13) 0.0395(7) Uani 1 1 d . . . . .
N1 N 0.8594(5) -0.9466(4) 0.03693(19) 0.0849(18) Uani 1 1 d . . . . .
N2 N 0.3689(19) -0.988(4) -0.101(4) 0.097(11) Uani 0.60(14) 1 d . . P A 1
N2' N 0.368(2) -1.005(2) -0.132(5) 0.071(14) Uani 0.40(14) 1 d . . P A 2
N3 N 0.3820(4) -0.6462(4) -0.03813(19) 0.0678(13) Uani 1 1 d . . . . .
N4 N 0.2552(4) -0.8734(4) -0.2955(2) 0.0611(11) Uani 1 1 d . . . . .
N5 N 0.2235(3) -0.5304(3) -0.2218(2) 0.0585(11) Uani 1 1 d . . . . .
N6 N 1.0074(4) -0.7572(4) 0.05088(18) 0.0654(13) Uani 1 1 d . . . . .
N7 N 0.0646(3) -0.8076(3) -0.1768(2) 0.0582(11) Uani 1 1 d . . . . .
N8 N 0.5393(3) -0.7249(3) -0.16792(17) 0.0413(8) Uani 1 1 d . . . . .
C1 C 0.4513(3) -0.7362(3) -0.16757(18) 0.0326(8) Uani 1 1 d . . . . .
C2 C 0.6104(4) -1.1125(4) -0.1675(3) 0.0553(13) Uani 1 1 d . . . . .
H2 H 0.5662 -1.1299 -0.2075 0.066 Uiso 1 1 calc R . . . .
C3 C 0.5470(4) -0.9343(4) -0.2532(2) 0.0541(13) Uani 1 1 d . . . . .
H3A H 0.5602 -0.9943 -0.2779 0.081 Uiso 1 1 calc GR . . . .
H3B H 0.5369 -0.8666 -0.2768 0.081 Uiso 1 1 calc GR . . . .
H3C H 0.4828 -0.9498 -0.2419 0.081 Uiso 1 1 calc GR . . . .
C4 C 0.8070(6) -1.0356(5) 0.0154(3) 0.083(2) Uani 1 1 d . . . . .
H4 H 0.8092 -1.0910 0.0445 0.100 Uiso 1 1 calc R . . . .
C5 C 1.1301(5) -0.4848(5) -0.0700(3) 0.0693(16) Uani 1 1 d . . . . .
H5 H 1.1826 -0.4312 -0.0689 0.083 Uiso 1 1 calc R . . . .
C6 C 0.9009(4) -0.5858(4) -0.2375(2) 0.0502(11) Uani 1 1 d . . . . .
H6A H 0.9726 -0.6080 -0.2367 0.075 Uiso 1 1 calc GR . . . .
H6B H 0.8927 -0.5072 -0.2444 0.075 Uiso 1 1 calc GR . . . .
H6C H 0.8477 -0.6243 -0.2704 0.075 Uiso 1 1 calc GR . . . .
C7 C 0.7446(4) -1.0610(4) -0.0483(2) 0.0539(12) Uani 1 1 d . . . . .
C8 C 0.7273(4) -0.9817(3) -0.0952(2) 0.0408(10) Uani 1 1 d . . . . .
C9 C 0.3482(3) -0.6909(4) -0.0857(2) 0.0422(10) Uani 1 1 d . . . . .
C10 C 1.0655(4) -0.6791(5) 0.0410(2) 0.0602(14) Uani 1 1 d . . . . .
H10 H 1.1213 -0.6548 0.0756 0.072 Uiso 1 1 calc R . . . .
C11 C 0.9721(3) -0.6429(3) -0.07236(19) 0.0369(9) Uani 1 1 d . . . . .
C13 C 0.9700(3) -0.5840(3) -0.12640(19) 0.0370(9) Uani 1 1 d . . . . .
C14 C 0.2549(3) -0.6156(3) -0.20240(19) 0.0371(9) Uani 1 1 d . . . . .
C16 C 0.1538(3) -0.7896(3) -0.1709(2) 0.0393(9) Uani 1 1 d . . . . .
C18 C 0.6564(3) -1.0084(3) -0.1549(2) 0.0400(9) Uani 1 1 d . . . . .
C19 C 0.2713(3) -0.8285(3) -0.2484(2) 0.0422(10) Uani 1 1 d . . . . .
C20 C 1.0571(4) -0.6218(4) -0.0175(2) 0.0455(10) Uani 1 1 d . . . . .
C21 C 1.0484(4) -0.5053(4) -0.1260(2) 0.0549(12) Uani 1 1 d . . . . .
H21 H 1.0466 -0.4671 -0.1621 0.066 Uiso 1 1 calc R . . . .
C22 C 0.8974(8) -0.9364(7) 0.1061(3) 0.109(3) Uani 1 1 d . . . . .
H22A H 0.8536 -0.8815 0.1189 0.131 Uiso 1 1 calc R . . . .
H22B H 0.8887 -1.0071 0.1247 0.131 Uiso 1 1 calc R . . . .
C23 C 0.3455(4) -0.9076(4) -0.1321(3) 0.0644(15) Uani 1 1 d . U . . .
C24 C 1.1350(4) -0.5403(5) -0.0178(3) 0.0621(14) Uani 1 1 d . . . . .
H24 H 1.1908 -0.5248 0.0187 0.075 Uiso 1 1 calc R . . . .
C25 C 1.0061(7) -0.9048(8) 0.1267(3) 0.105(3) Uani 1 1 d . . . . .
H25A H 1.0451 -0.9530 0.1065 0.126 Uiso 1 1 calc R . . . .
H25B H 1.0335 -0.9204 0.1710 0.126 Uiso 1 1 calc R . . . .
C26 C 1.0357(8) -0.7926(7) 0.1179(3) 0.119(3) Uani 1 1 d . . . . .
H26A H 1.1136 -0.7842 0.1373 0.143 Uiso 1 1 calc R . . . .
H26B H 0.9996 -0.7431 0.1391 0.143 Uiso 1 1 calc R . . . .
C27 C 0.6301(5) -1.1910(4) -0.1207(3) 0.0666(15) Uani 1 1 d . . . . .
H27 H 0.5989 -1.2612 -0.1292 0.080 Uiso 1 1 calc R . . . .
C28 C 0.6945(5) -1.1664(4) -0.0622(3) 0.0666(15) Uani 1 1 d . . . . .
H28 H 0.7060 -1.2195 -0.0310 0.080 Uiso 1 1 calc R . . . .
O1W O 0.7097(12) -0.7190(15) -0.0028(17) 0.098(10) Uani 0.35(3) 1 d . . P B 1
O1W' O 0.6992(6) -0.7022(5) -0.0463(5) 0.055(3) Uani 0.65(3) 1 d . . P B 2
O2W O 0.7017(2) -0.5457(2) -0.14134(14) 0.0437(7) Uani 1 1 d . . . . .
O3W O 0.8430(2) -0.8428(2) -0.20534(14) 0.0409(7) Uani 1 1 d . . . . .
O4W O 0.6604(3) -0.6868(3) -0.26846(15) 0.0557(8) Uani 1 1 d . . . . .
O5W O 0.5722(3) -0.4998(4) -0.0656(2) 0.0845(13) Uani 1 1 d . . . . .
O6W O 0.5723(18) -0.873(3) 0.0036(17) 0.124(10) Uani 0.32(3) 1 d . U P C 1
O6W' O 0.5863(7) -0.8089(11) 0.0324(5) 0.089(4) Uani 0.68(3) 1 d . . P C 2
O7W O 0.6942(7) -0.8136(6) -0.3568(3) 0.166(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Cu1 3.4205(14) . ?
Gd1 O1 2.330(3) . ?
Gd1 O2 2.591(3) . ?
Gd1 O3 2.335(3) . ?
Gd1 O4 2.576(3) . ?
Gd1 N8 2.473(4) . ?
Gd1 O1W' 2.753(10) . ?
Gd1 O2W 2.387(3) . ?
Gd1 O3W 2.371(3) . ?
Gd1 O4W 2.432(3) . ?
Cu1 O1 1.940(3) . ?
Cu1 O3 1.952(3) . ?
Cu1 N1 1.952(4) . ?
Cu1 N6 1.962(4) . ?
Fe1 C1 1.937(4) . ?
Fe1 C9 1.940(5) . ?
Fe1 C14 1.947(4) . ?
Fe1 C16 1.941(4) . ?
Fe1 C19 1.932(5) . ?
Fe1 C23 1.937(5) . ?
O1 C11 1.327(5) . ?
O2 C6 1.444(5) . ?
O2 C13 1.382(5) . ?
O3 C8 1.330(5) . ?
O4 C3 1.446(5) . ?
O4 C18 1.382(5) . ?
N1 C4 1.279(7) . ?
N1 C22 1.491(7) . ?
N2 C23 1.180(19) . ?
N2' C23 1.20(2) . ?
N3 C9 1.158(6) . ?
N4 C19 1.154(6) . ?
N5 C14 1.139(5) . ?
N6 C10 1.266(7) . ?
N6 C26 1.503(7) . ?
N7 C16 1.139(5) . ?
N8 C1 1.147(5) . ?
C2 H2 0.9300 . ?
C2 C18 1.378(6) . ?
C2 C27 1.382(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C7 1.447(7) . ?
C5 H5 0.9300 . ?
C5 C21 1.394(7) . ?
C5 C24 1.339(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.391(6) . ?
C7 C28 1.413(7) . ?
C8 C18 1.411(6) . ?
C10 H10 0.9300 . ?
C10 C20 1.464(7) . ?
C11 C13 1.405(6) . ?
C11 C20 1.400(6) . ?
C13 C21 1.385(6) . ?
C20 C24 1.407(7) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C25 1.389(10) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.433(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C28 1.356(8) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 Cu1 33.01(7) . . ?
O1 Gd1 O2 63.69(9) . . ?
O1 Gd1 O3 64.41(10) . . ?
O1 Gd1 O4 124.47(9) . . ?
O1 Gd1 N8 133.68(12) . . ?
O1 Gd1 O1W' 66.78(18) . . ?
O1 Gd1 O2W 86.32(10) . . ?
O1 Gd1 O3W 84.62(10) . . ?
O1 Gd1 O4W 139.88(11) . . ?
O2 Gd1 Cu1 96.33(6) . . ?
O2 Gd1 O1W' 115.05(14) . . ?
O3 Gd1 Cu1 33.35(7) . . ?
O3 Gd1 O2 122.75(10) . . ?
O3 Gd1 O4 63.86(9) . . ?
O3 Gd1 N8 94.99(12) . . ?
O3 Gd1 O1W' 61.70(17) . . ?
O3 Gd1 O2W 127.77(10) . . ?
O3 Gd1 O3W 82.98(11) . . ?
O3 Gd1 O4W 145.39(11) . . ?
O4 Gd1 Cu1 97.09(7) . . ?
O4 Gd1 O2 138.23(9) . . ?
O4 Gd1 O1W' 103.98(14) . . ?
N8 Gd1 Cu1 110.82(9) . . ?
N8 Gd1 O2 139.12(10) . . ?
N8 Gd1 O4 69.55(10) . . ?
N8 Gd1 O1W' 66.95(18) . . ?
O1W' Gd1 Cu1 50.71(17) . . ?
O2W Gd1 Cu1 102.43(7) . . ?
O2W Gd1 O2 70.21(10) . . ?
O2W Gd1 O4 143.17(10) . . ?
O2W Gd1 N8 74.38(11) . . ?
O2W Gd1 O1W' 67.30(16) . . ?
O2W Gd1 O4W 84.31(11) . . ?
O3W Gd1 Cu1 91.13(7) . . ?
O3W Gd1 O2 69.86(9) . . ?
O3W Gd1 O4 70.49(9) . . ?
O3W Gd1 N8 136.20(10) . . ?
O3W Gd1 O1W' 141.28(19) . . ?
O3W Gd1 O2W 138.92(10) . . ?
O3W Gd1 O4W 77.44(11) . . ?
O4W Gd1 Cu1 168.00(8) . . ?
O4W Gd1 O2 76.44(10) . . ?
O4W Gd1 O4 82.68(11) . . ?
O4W Gd1 N8 80.42(12) . . ?
O4W Gd1 O1W' 141.05(19) . . ?
O1 Cu1 Gd1 40.89(8) . . ?
O1 Cu1 O3 79.42(11) . . ?
O1 Cu1 N1 170.04(16) . . ?
O1 Cu1 N6 92.66(15) . . ?
O3 Cu1 Gd1 41.12(8) . . ?
O3 Cu1 N1 90.88(16) . . ?
O3 Cu1 N6 171.26(17) . . ?
N1 Cu1 Gd1 130.31(15) . . ?
N1 Cu1 N6 96.87(19) . . ?
N6 Cu1 Gd1 132.14(13) . . ?
C1 Fe1 C9 86.32(17) . . ?
C1 Fe1 C14 92.93(16) . . ?
C1 Fe1 C16 176.89(18) . . ?
C9 Fe1 C14 87.68(18) . . ?
C9 Fe1 C16 96.78(19) . . ?
C16 Fe1 C14 87.06(17) . . ?
C19 Fe1 C1 88.87(17) . . ?
C19 Fe1 C9 175.18(18) . . ?
C19 Fe1 C14 92.26(18) . . ?
C19 Fe1 C16 88.03(19) . . ?
C19 Fe1 C23 87.5(2) . . ?
C23 Fe1 C1 89.57(19) . . ?
C23 Fe1 C9 92.8(2) . . ?
C23 Fe1 C14 177.48(19) . . ?
C23 Fe1 C16 90.43(19) . . ?
Cu1 O1 Gd1 106.10(12) . . ?
C11 O1 Gd1 125.2(2) . . ?
C11 O1 Cu1 128.5(3) . . ?
C6 O2 Gd1 128.0(2) . . ?
C13 O2 Gd1 115.9(2) . . ?
C13 O2 C6 115.3(3) . . ?
Cu1 O3 Gd1 105.53(12) . . ?
C8 O3 Gd1 126.3(3) . . ?
C8 O3 Cu1 128.2(3) . . ?
C3 O4 Gd1 123.9(2) . . ?
C18 O4 Gd1 117.3(2) . . ?
C18 O4 C3 116.3(3) . . ?
C4 N1 Cu1 125.0(4) . . ?
C4 N1 C22 115.5(5) . . ?
C22 N1 Cu1 119.4(4) . . ?
C10 N6 Cu1 124.1(3) . . ?
C10 N6 C26 114.6(5) . . ?
C26 N6 Cu1 121.2(4) . . ?
C1 N8 Gd1 168.9(3) . . ?
N8 C1 Fe1 177.9(3) . . ?
C18 C2 H2 120.1 . . ?
C18 C2 C27 119.9(5) . . ?
C27 C2 H2 120.1 . . ?
O4 C3 H3A 109.5 . . ?
O4 C3 H3B 109.5 . . ?
O4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4 115.8 . . ?
N1 C4 C7 128.4(5) . . ?
C7 C4 H4 115.8 . . ?
C21 C5 H5 119.1 . . ?
C24 C5 H5 119.1 . . ?
C24 C5 C21 121.7(4) . . ?
O2 C6 H6A 109.5 . . ?
O2 C6 H6B 109.5 . . ?
O2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C4 121.3(4) . . ?
C8 C7 C28 119.5(5) . . ?
C28 C7 C4 119.1(5) . . ?
O3 C8 C7 123.7(4) . . ?
O3 C8 C18 118.0(4) . . ?
C7 C8 C18 118.3(4) . . ?
N3 C9 Fe1 174.7(4) . . ?
N6 C10 H10 115.6 . . ?
N6 C10 C20 128.9(4) . . ?
C20 C10 H10 115.6 . . ?
O1 C11 C13 118.5(3) . . ?
O1 C11 C20 123.1(4) . . ?
C20 C11 C13 118.4(4) . . ?
O2 C13 C11 114.2(3) . . ?
O2 C13 C21 124.2(4) . . ?
C21 C13 C11 121.6(4) . . ?
N5 C14 Fe1 177.3(4) . . ?
N7 C16 Fe1 176.0(5) . . ?
O4 C18 C8 114.2(3) . . ?
C2 C18 O4 124.8(4) . . ?
C2 C18 C8 121.0(4) . . ?
N4 C19 Fe1 176.4(4) . . ?
C11 C20 C10 122.1(4) . . ?
C11 C20 C24 119.2(4) . . ?
C24 C20 C10 118.7(4) . . ?
C5 C21 H21 120.9 . . ?
C13 C21 C5 118.2(5) . . ?
C13 C21 H21 120.9 . . ?
N1 C22 H22A 109.7 . . ?
N1 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C25 C22 N1 110.0(7) . . ?
C25 C22 H22A 109.7 . . ?
C25 C22 H22B 109.7 . . ?
N2 C23 Fe1 168(5) . . ?
N2' C23 Fe1 157(5) . . ?
C5 C24 C20 120.9(5) . . ?
C5 C24 H24 119.5 . . ?
C20 C24 H24 119.5 . . ?
C22 C25 H25A 107.4 . . ?
C22 C25 H25B 107.4 . . ?
C22 C25 C26 119.8(8) . . ?
H25A C25 H25B 106.9 . . ?
C26 C25 H25A 107.4 . . ?
C26 C25 H25B 107.4 . . ?
N6 C26 H26A 108.6 . . ?
N6 C26 H26B 108.6 . . ?
C25 C26 N6 114.5(5) . . ?
C25 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C2 C27 H27 119.8 . . ?
C28 C27 C2 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C7 C28 H28 119.6 . . ?
C27 C28 C7 120.9(5) . . ?
C27 C28 H28 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C11 C13 -13.6(5) . . . . ?
Gd1 O1 C11 C20 168.1(3) . . . . ?
Gd1 O2 C13 C11 11.5(4) . . . . ?
Gd1 O2 C13 C21 -169.4(4) . . . . ?
Gd1 O3 C8 C7 -172.8(4) . . . . ?
Gd1 O3 C8 C18 6.4(6) . . . . ?
Gd1 O4 C18 C2 178.9(4) . . . . ?
Gd1 O4 C18 C8 -1.1(4) . . . . ?
Cu1 O1 C11 C13 171.9(3) . . . . ?
Cu1 O1 C11 C20 -6.4(6) . . . . ?
Cu1 O3 C8 C7 7.8(7) . . . . ?
Cu1 O3 C8 C18 -173.0(3) . . . . ?
Cu1 N1 C4 C7 -8.2(12) . . . . ?
Cu1 N1 C22 C25 -51.0(9) . . . . ?
Cu1 N6 C10 C20 0.1(9) . . . . ?
Cu1 N6 C26 C25 27.9(11) . . . . ?
O1 C11 C13 O2 -0.3(5) . . . . ?
O1 C11 C13 C21 -179.4(4) . . . . ?
O1 C11 C20 C10 -1.9(7) . . . . ?
O1 C11 C20 C24 -179.7(4) . . . . ?
O2 C13 C21 C5 -179.5(4) . . . . ?
O3 C8 C18 O4 -2.9(6) . . . . ?
O3 C8 C18 C2 177.0(4) . . . . ?
N1 C4 C7 C8 -5.5(11) . . . . ?
N1 C4 C7 C28 178.6(7) . . . . ?
N1 C22 C25 C26 74.1(10) . . . . ?
N6 C10 C20 C11 5.3(9) . . . . ?
N6 C10 C20 C24 -176.8(6) . . . . ?
C2 C27 C28 C7 -1.2(9) . . . . ?
C3 O4 C18 C2 16.0(6) . . . . ?
C3 O4 C18 C8 -164.1(4) . . . . ?
C4 N1 C22 C25 132.3(8) . . . . ?
C4 C7 C8 O3 5.7(8) . . . . ?
C4 C7 C8 C18 -173.6(5) . . . . ?
C4 C7 C28 C27 176.0(6) . . . . ?
C6 O2 C13 C11 -158.8(4) . . . . ?
C6 O2 C13 C21 20.2(6) . . . . ?
C7 C8 C18 O4 176.4(4) . . . . ?
C7 C8 C18 C2 -3.7(7) . . . . ?
C8 C7 C28 C27 0.0(9) . . . . ?
C10 N6 C26 C25 -155.0(8) . . . . ?
C10 C20 C24 C5 -179.3(5) . . . . ?
C11 C13 C21 C5 -0.5(7) . . . . ?
C11 C20 C24 C5 -1.4(8) . . . . ?
C13 C11 C20 C10 179.8(4) . . . . ?
C13 C11 C20 C24 1.9(7) . . . . ?
C18 C2 C27 C28 -0.1(8) . . . . ?
C20 C11 C13 O2 178.1(4) . . . . ?
C20 C11 C13 C21 -1.0(6) . . . . ?
C21 C5 C24 C20 -0.2(9) . . . . ?
C22 N1 C4 C7 168.4(7) . . . . ?
C22 C25 C26 N6 -62.1(12) . . . . ?
C24 C5 C21 C13 1.2(9) . . . . ?
C26 N6 C10 C20 -177.0(6) . . . . ?
C27 C2 C18 O4 -177.5(5) . . . . ?
C27 C2 C18 C8 2.6(7) . . . . ?
C28 C7 C8 O3 -178.4(5) . . . . ?
C28 C7 C8 C18 2.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1485724'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H26 Cu Fe N8 O7.54 Tb, 1.46(O), 2(H2 O)'
_chemical_formula_sum            'C25 H34 Cu Fe N8 O11 Tb'
_chemical_formula_weight         900.91
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.889(3)
_cell_length_b                   12.035(2)
_cell_length_c                   22.242(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.12(3)
_cell_angle_gamma                90
_cell_volume                     3330.6(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24818
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.455
_cell_measurement_theta_min      3.165
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.230
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.090
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   'ABSCOR; Higashi, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         3.274
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.77
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6148
_reflns_number_total             7598
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_collection       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_reduction        'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.948
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7598
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0423P)²+2.1690P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1037
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cu1, Cu1'}
3. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq, Uanis(O7W) \\sim Ueq, Uanis(O6W) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Cu1) = Uanis(Cu1')
4. Others
 Sof(N2')=1-FVAR(1)
 Sof(N2)=FVAR(1)
 Sof(Cu1')=Sof(O1W')=1-FVAR(2)
 Sof(Cu1)=Sof(O1W)=FVAR(2)
 Sof(O6W')=1-FVAR(3)
 Sof(O6W)=FVAR(3)
5.a Riding coordinates:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O7W(H7WA,H7WB)
5.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C25(H25A,H25B), C26(H26A,H26B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C10(H10), C21(H21), C24(H24), C27(H27), C28(H28)
5.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.73494(2) -0.73785(2) -0.15998(2) 0.03214(8) Uani 1 1 d . . . . .
Cu1 Cu 0.88216(5) -0.82287(5) -0.01421(2) 0.05397(18) Uani 0.46(3) 1 d . . P A
1
Cu1' Cu 0.88216(5) -0.82287(5) -0.01421(2) 0.05397(18) Uani 0.54(3) 1 d . . P A
2
Fe1 Fe 0.30445(4) -0.76269(4) -0.16719(3) 0.02921(13) Uani 1 1 d . . . . .
O1 O 0.8930(2) -0.7184(2) -0.07736(13) 0.0396(7) Uani 1 1 d . . . . .
O2 O 0.8841(2) -0.6150(2) -0.17974(13) 0.0370(6) Uani 1 1 d . . . . .
O3 O 0.7711(2) -0.8808(2) -0.08776(13) 0.0452(8) Uani 1 1 d . . . . .
O4 O 0.6390(2) -0.9232(2) -0.19873(13) 0.0400(7) Uani 1 1 d . . . . .
N1 N 0.8571(5) -0.9465(5) 0.0362(2) 0.0837(17) Uani 1 1 d . . . . .
N2 N 0.370(3) -0.990(5) -0.098(5) 0.094(15) Uani 0.48(16) 1 d . . P B 1
N2' N 0.368(2) -1.0056(18) -0.131(5) 0.083(15) Uani 0.52(16) 1 d . . P B 2
N3 N 0.3810(4) -0.6471(4) -0.0385(2) 0.0686(13) Uani 1 1 d . . . . .
N4 N 0.2549(3) -0.8746(4) -0.2958(2) 0.0582(11) Uani 1 1 d . . . . .
N5 N 0.2230(3) -0.5325(3) -0.2224(2) 0.0563(11) Uani 1 1 d . . . . .
N6 N 1.0050(4) -0.7557(4) 0.05010(19) 0.0646(14) Uani 1 1 d . . . . .
N7 N 0.0644(3) -0.8086(4) -0.1775(2) 0.0572(11) Uani 1 1 d . . . . .
N8 N 0.5415(3) -0.7267(3) -0.16698(18) 0.0407(8) Uani 1 1 d . . . . .
C1 C 0.4528(3) -0.7379(3) -0.1673(2) 0.0334(9) Uani 1 1 d . . . . .
C2 C 0.6119(4) -1.1136(4) -0.1686(3) 0.0541(12) Uani 1 1 d . . . . .
H2 H 0.5695 -1.1310 -0.2081 0.065 Uiso 1 1 calc R . . . .
C3 C 0.5467(4) -0.9355(4) -0.2541(2) 0.0544(13) Uani 1 1 d . . . . .
H3A H 0.5609 -0.9947 -0.2798 0.082 Uiso 1 1 calc GR . . . .
H3B H 0.5363 -0.8675 -0.2774 0.082 Uiso 1 1 calc GR . . . .
H3C H 0.4832 -0.9523 -0.2410 0.082 Uiso 1 1 calc GR . . . .
C4 C 0.8051(6) -1.0345(5) 0.0143(3) 0.083(2) Uani 1 1 d . . . . .
H4 H 0.8064 -1.0904 0.0433 0.099 Uiso 1 1 calc R . . . .
C5 C 1.1301(4) -0.4856(5) -0.0715(3) 0.0707(17) Uani 1 1 d . . . . .
H5 H 1.1815 -0.4317 -0.0721 0.085 Uiso 1 1 calc R . . . .
C6 C 0.8995(4) -0.5885(4) -0.2387(2) 0.0516(12) Uani 1 1 d . . . . .
H6A H 0.9711 -0.6085 -0.2397 0.077 Uiso 1 1 calc GR . . . .
H6B H 0.8891 -0.5102 -0.2461 0.077 Uiso 1 1 calc GR . . . .
H6C H 0.8486 -0.6289 -0.2704 0.077 Uiso 1 1 calc GR . . . .
C7 C 0.7443(4) -1.0606(4) -0.0490(2) 0.0553(13) Uani 1 1 d . . . . .
C8 C 0.7261(4) -0.9816(4) -0.0965(2) 0.0426(10) Uani 1 1 d . . . . .
C9 C 0.3483(3) -0.6918(4) -0.0857(2) 0.0430(10) Uani 1 1 d . . . . .
C10 C 1.0641(4) -0.6781(5) 0.0398(2) 0.0587(14) Uani 1 1 d . . . . .
H10 H 1.1188 -0.6546 0.0736 0.070 Uiso 1 1 calc R . . . .
C11 C 0.9715(3) -0.6436(4) -0.07376(19) 0.0375(9) Uani 1 1 d . . . . .
C13 C 0.9692(3) -0.5853(3) -0.12728(19) 0.0354(9) Uani 1 1 d . . . . .
C14 C 0.2552(3) -0.6178(4) -0.20305(19) 0.0370(9) Uani 1 1 d . . . . .
C16 C 0.1537(3) -0.7907(4) -0.1714(2) 0.0389(9) Uani 1 1 d . . . . .
C18 C 0.6563(3) -1.0088(4) -0.1562(2) 0.0416(10) Uani 1 1 d . . . . .
C19 C 0.2721(3) -0.8299(4) -0.2487(2) 0.0426(10) Uani 1 1 d . . . . .
C20 C 1.0558(3) -0.6219(4) -0.0183(2) 0.0460(11) Uani 1 1 d . . . . .
C21 C 1.0479(4) -0.5081(4) -0.1271(2) 0.0550(13) Uani 1 1 d . . . . .
H21 H 1.0476 -0.4701 -0.1636 0.066 Uiso 1 1 calc R . . . .
C22 C 0.8977(7) -0.9359(7) 0.1061(3) 0.102(3) Uani 1 1 d . . . . .
H22A H 0.8544 -0.8811 0.1205 0.123 Uiso 1 1 calc R . . . .
H22B H 0.8882 -1.0065 0.1250 0.123 Uiso 1 1 calc R . . . .
C23 C 0.3460(4) -0.9098(4) -0.1330(3) 0.0615(14) Uani 1 1 d . U . . .
C24 C 1.1347(4) -0.5403(5) -0.0188(3) 0.0624(15) Uani 1 1 d . . . . .
H24 H 1.1887 -0.5252 0.0171 0.075 Uiso 1 1 calc R . . . .
C25 C 1.0052(6) -0.9050(8) 0.1262(3) 0.096(2) Uani 1 1 d . . . . .
H25A H 1.0457 -0.9533 0.1057 0.115 Uiso 1 1 calc R . . . .
H25B H 1.0292 -0.9205 0.1705 0.115 Uiso 1 1 calc R . . . .
C26 C 1.0343(8) -0.7927(7) 0.1168(3) 0.116(3) Uani 1 1 d . . . . .
H26A H 1.1113 -0.7846 0.1336 0.139 Uiso 1 1 calc R . . . .
H26B H 0.9994 -0.7438 0.1402 0.139 Uiso 1 1 calc R . . . .
C27 C 0.6309(5) -1.1917(4) -0.1219(3) 0.0668(16) Uani 1 1 d . . . . .
H27 H 0.6010 -1.2622 -0.1300 0.080 Uiso 1 1 calc R . . . .
C28 C 0.6939(5) -1.1667(4) -0.0633(3) 0.0665(15) Uani 1 1 d . . . . .
H28 H 0.7038 -1.2202 -0.0321 0.080 Uiso 1 1 calc R . . . .
O1W O 0.7131(9) -0.7152(12) -0.0027(14) 0.096(7) Uani 0.46(3) 1 d . . P A 1
O1W' O 0.7018(7) -0.7048(7) -0.0448(7) 0.054(3) Uani 0.54(3) 1 d . . P A 2
O2W O 0.7026(2) -0.5502(2) -0.14130(14) 0.0438(7) Uani 1 1 d . . . . .
H2WA H 0.6507 -0.5327 -0.1275 0.08(2) Uiso 1 1 d R . . . .
H2WB H 0.7304 -0.5023 -0.1595 0.09(2) Uiso 1 1 d R . . . .
O3W O 0.8423(2) -0.8440(3) -0.20488(14) 0.0419(7) Uani 1 1 d . . . . .
H3WA H 0.9075 -0.8217 -0.1976 0.071(18) Uiso 1 1 d R . . . .
H3WB H 0.8290 -0.9096 -0.2191 0.080(19) Uiso 1 1 d R . . . .
O4W O 0.6598(3) -0.6892(4) -0.26770(17) 0.0575(9) Uani 1 1 d . . . . .
H4WA H 0.6393 -0.6273 -0.2857 0.10(3) Uiso 1 1 d R . . . .
H4WB H 0.6731 -0.7350 -0.2931 0.16(5) Uiso 1 1 d R . . . .
O5W O 0.5743(4) -0.5000(4) -0.0659(2) 0.0923(16) Uani 1 1 d . . . . .
H5WA H 0.5853 -0.4588 -0.0339 0.068(18) Uiso 1 1 d R . . . .
H5WB H 0.5292 -0.5490 -0.0624 0.18(4) Uiso 1 1 d R . . . .
O6W O 0.5671(14) -0.873(3) 0.0017(15) 0.106(9) Uani 0.32(3) 1 d . U P C 1
O6W' O 0.5838(7) -0.8084(12) 0.0331(6) 0.098(4) Uani 0.68(3) 1 d . . P C 2
O7W O 0.6948(7) -0.8144(7) -0.3557(3) 0.179(3) Uani 1 1 d . U . . .
H7WA H 0.6660 -0.7777 -0.3885 0.215 Uiso 1 1 d R . . . .
H7WB H 0.6648 -0.8775 -0.3564 0.215 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Cu1 3.4569(14) . ?
Tb1 O1 2.373(3) . ?
Tb1 O2 2.552(3) . ?
Tb1 O3 2.317(3) . ?
Tb1 O4 2.587(3) . ?
Tb1 N8 2.461(4) . ?
Tb1 O1W' 2.733(13) . ?
Tb1 O2W 2.353(3) . ?
Tb1 O3W 2.294(3) . ?
Tb1 O4W 2.411(4) . ?
Cu1 O1 1.917(3) . ?
Cu1 O3 1.998(3) . ?
Cu1 N1 1.940(5) . ?
Cu1 N6 2.006(4) . ?
Fe1 C1 1.935(4) . ?
Fe1 C9 1.948(5) . ?
Fe1 C14 1.953(4) . ?
Fe1 C16 1.950(4) . ?
Fe1 C19 1.929(5) . ?
Fe1 C23 1.946(5) . ?
O1 C11 1.341(5) . ?
O2 C6 1.414(5) . ?
O2 C13 1.423(5) . ?
O3 C8 1.337(5) . ?
O4 C3 1.480(5) . ?
O4 C18 1.376(5) . ?
N1 C4 1.280(7) . ?
N1 C22 1.511(7) . ?
N2 C23 1.22(3) . ?
N2' C23 1.19(2) . ?
N3 C9 1.157(6) . ?
N4 C19 1.145(6) . ?
N5 C14 1.148(5) . ?
N6 C10 1.263(7) . ?
N6 C26 1.500(7) . ?
N7 C16 1.144(5) . ?
N8 C1 1.151(5) . ?
C2 H2 0.9300 . ?
C2 C18 1.383(6) . ?
C2 C27 1.374(8) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C7 1.457(7) . ?
C5 H5 0.9300 . ?
C5 C21 1.430(7) . ?
C5 C24 1.332(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.394(6) . ?
C7 C28 1.430(7) . ?
C8 C18 1.434(6) . ?
C10 H10 0.9300 . ?
C10 C20 1.438(7) . ?
C11 C13 1.375(6) . ?
C11 C20 1.439(6) . ?
C13 C21 1.375(6) . ?
C20 C24 1.415(7) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C25 1.391(9) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.433(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C28 1.378(8) . ?
C28 H28 0.9300 . ?
O2W H2WA 0.8332 . ?
O2W H2WB 0.8370 . ?
O3W H3WA 0.8563 . ?
O3W H3WB 0.8518 . ?
O4W H4WA 0.8539 . ?
O4W H4WB 0.8378 . ?
O5W H5WA 0.8471 . ?
O5W H5WB 0.8459 . ?
O7W H7WA 0.8500 . ?
O7W H7WB 0.8500 . ?

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 Tb1 Cu1 32.05(7) . . ?
O1 Tb1 O2 62.82(9) . . ?
O1 Tb1 O4 125.61(10) . . ?
O1 Tb1 N8 134.02(12) . . ?
O1 Tb1 O1W' 64.7(2) . . ?
O1 Tb1 O4W 141.93(11) . . ?
O2 Tb1 Cu1 94.55(7) . . ?
O2 Tb1 O4 139.30(9) . . ?
O2 Tb1 O1W' 112.68(18) . . ?
O3 Tb1 Cu1 33.69(7) . . ?
O3 Tb1 O1 63.85(10) . . ?
O3 Tb1 O2 121.69(10) . . ?
O3 Tb1 O4 65.35(10) . . ?
O3 Tb1 N8 95.84(12) . . ?
O3 Tb1 O1W' 60.7(2) . . ?
O3 Tb1 O2W 127.10(10) . . ?
O3 Tb1 O4W 145.63(12) . . ?
O4 Tb1 Cu1 98.92(7) . . ?
O4 Tb1 O1W' 105.08(17) . . ?
N8 Tb1 Cu1 112.01(10) . . ?
N8 Tb1 O2 138.89(11) . . ?
N8 Tb1 O4 68.77(11) . . ?
N8 Tb1 O1W' 69.4(2) . . ?
O2W Tb1 Cu1 101.40(8) . . ?
O2W Tb1 O1 85.68(11) . . ?
O2W Tb1 O2 69.53(10) . . ?
O2W Tb1 O4 142.68(10) . . ?
O2W Tb1 N8 74.67(11) . . ?
O2W Tb1 O1W' 67.46(19) . . ?
O2W Tb1 O4W 84.19(13) . . ?
O3W Tb1 Cu1 89.87(8) . . ?
O3W Tb1 O1 84.17(11) . . ?
O3W Tb1 O2 71.40(10) . . ?
O3W Tb1 O3 81.55(11) . . ?
O3W Tb1 O4 70.41(10) . . ?
O3W Tb1 N8 135.96(11) . . ?
O3W Tb1 O1W' 138.4(2) . . ?
O3W Tb1 O2W 139.99(11) . . ?
O3W Tb1 O4W 80.46(12) . . ?
O4W Tb1 Cu1 169.76(9) . . ?
O4W Tb1 O2 79.27(11) . . ?
O4W Tb1 O4 81.07(12) . . ?
O4W Tb1 N8 77.63(12) . . ?
O4W Tb1 O1W' 140.9(2) . . ?
O1 Cu1 Tb1 41.05(8) . . ?
O1 Cu1 O3 78.61(12) . . ?
O1 Cu1 N1 168.90(17) . . ?
O1 Cu1 N6 93.63(16) . . ?
O3 Cu1 Tb1 40.04(8) . . ?
O3 Cu1 N6 171.22(17) . . ?
N1 Cu1 Tb1 129.48(15) . . ?
N1 Cu1 O3 90.81(16) . . ?
N1 Cu1 N6 96.66(19) . . ?
N6 Cu1 Tb1 133.44(13) . . ?
C1 Fe1 C9 83.49(18) . . ?
C1 Fe1 C14 94.50(16) . . ?
C1 Fe1 C16 177.08(19) . . ?
C1 Fe1 C23 88.21(19) . . ?
C9 Fe1 C14 88.48(19) . . ?
C9 Fe1 C16 99.43(19) . . ?
C16 Fe1 C14 85.47(17) . . ?
C19 Fe1 C1 92.02(18) . . ?
C19 Fe1 C9 175.47(18) . . ?
C19 Fe1 C14 91.32(18) . . ?
C19 Fe1 C16 85.06(19) . . ?
C19 Fe1 C23 87.5(2) . . ?
C23 Fe1 C9 93.0(2) . . ?
C23 Fe1 C14 177.06(19) . . ?
C23 Fe1 C16 91.77(19) . . ?
Cu1 O1 Tb1 106.90(12) . . ?
C11 O1 Tb1 126.5(3) . . ?
C11 O1 Cu1 126.5(3) . . ?
C6 O2 Tb1 125.8(3) . . ?
C6 O2 C13 116.1(3) . . ?
C13 O2 Tb1 117.3(2) . . ?
Cu1 O3 Tb1 106.27(12) . . ?
C8 O3 Tb1 124.9(3) . . ?
C8 O3 Cu1 128.8(3) . . ?
C3 O4 Tb1 125.1(3) . . ?
C18 O4 Tb1 116.0(2) . . ?
C18 O4 C3 116.6(3) . . ?
C4 N1 Cu1 124.3(4) . . ?
C4 N1 C22 117.9(5) . . ?
C22 N1 Cu1 117.7(4) . . ?
C10 N6 Cu1 124.7(4) . . ?
C10 N6 C26 113.0(5) . . ?
C26 N6 Cu1 122.3(5) . . ?
C1 N8 Tb1 169.6(3) . . ?
N8 C1 Fe1 177.9(4) . . ?
C18 C2 H2 120.3 . . ?
C27 C2 H2 120.3 . . ?
C27 C2 C18 119.4(5) . . ?
O4 C3 H3A 109.5 . . ?
O4 C3 H3B 109.5 . . ?
O4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4 115.0 . . ?
N1 C4 C7 130.0(5) . . ?
C7 C4 H4 115.0 . . ?
C21 C5 H5 119.3 . . ?
C24 C5 H5 119.3 . . ?
C24 C5 C21 121.4(4) . . ?
O2 C6 H6A 109.5 . . ?
O2 C6 H6B 109.5 . . ?
O2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C4 121.8(5) . . ?
C8 C7 C28 117.6(5) . . ?
C28 C7 C4 120.4(5) . . ?
O3 C8 C7 121.8(4) . . ?
O3 C8 C18 119.0(4) . . ?
C7 C8 C18 119.2(4) . . ?
N3 C9 Fe1 174.9(4) . . ?
N6 C10 H10 116.4 . . ?
N6 C10 C20 127.1(4) . . ?
C20 C10 H10 116.4 . . ?
O1 C11 C13 116.4(3) . . ?
O1 C11 C20 124.2(4) . . ?
C13 C11 C20 119.3(4) . . ?
C11 C13 O2 114.8(3) . . ?
C21 C13 O2 125.6(4) . . ?
C21 C13 C11 119.5(4) . . ?
N5 C14 Fe1 176.8(4) . . ?
N7 C16 Fe1 176.0(4) . . ?
O4 C18 C2 124.2(4) . . ?
O4 C18 C8 114.6(4) . . ?
C2 C18 C8 121.2(4) . . ?
N4 C19 Fe1 176.7(4) . . ?
C10 C20 C11 123.2(4) . . ?
C24 C20 C10 116.6(4) . . ?
C24 C20 C11 120.2(5) . . ?
C5 C21 H21 119.7 . . ?
C13 C21 C5 120.7(5) . . ?
C13 C21 H21 119.7 . . ?
N1 C22 H22A 108.8 . . ?
N1 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C25 C22 N1 113.7(6) . . ?
C25 C22 H22A 108.8 . . ?
C25 C22 H22B 108.8 . . ?
N2 C23 Fe1 164(6) . . ?
N2' C23 Fe1 160(5) . . ?
C5 C24 C20 118.8(5) . . ?
C5 C24 H24 120.6 . . ?
C20 C24 H24 120.6 . . ?
C22 C25 H25A 107.6 . . ?
C22 C25 H25B 107.6 . . ?
C22 C25 C26 118.8(7) . . ?
H25A C25 H25B 107.1 . . ?
C26 C25 H25A 107.6 . . ?
C26 C25 H25B 107.6 . . ?
N6 C26 H26A 108.6 . . ?
N6 C26 H26B 108.6 . . ?
C25 C26 N6 114.6(5) . . ?
C25 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C2 C27 H27 119.6 . . ?
C2 C27 C28 120.7(5) . . ?
C28 C27 H27 119.6 . . ?
C7 C28 H28 119.1 . . ?
C27 C28 C7 121.7(5) . . ?
C27 C28 H28 119.1 . . ?
Tb1 O2W H2WA 120.3 . . ?
Tb1 O2W H2WB 117.3 . . ?
H2WA O2W H2WB 119.3 . . ?
Tb1 O3W H3WA 114.6 . . ?
Tb1 O3W H3WB 126.4 . . ?
H3WA O3W H3WB 117.0 . . ?
Tb1 O4W H4WA 132.2 . . ?
Tb1 O4W H4WB 114.2 . . ?
H4WA O4W H4WB 110.6 . . ?
H5WA O5W H5WB 107.4 . . ?
H7WA O7W H7WB 110.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C11 C13 -11.7(5) . . . . ?
Tb1 O1 C11 C20 168.4(3) . . . . ?
Tb1 O2 C13 C11 11.8(4) . . . . ?
Tb1 O2 C13 C21 -170.4(4) . . . . ?
Tb1 O3 C8 C7 -174.2(3) . . . . ?
Tb1 O3 C8 C18 5.2(6) . . . . ?
Tb1 O4 C18 C2 -180.0(4) . . . . ?
Tb1 O4 C18 C8 -0.4(4) . . . . ?
Cu1 O1 C11 C13 173.1(3) . . . . ?
Cu1 O1 C11 C20 -6.8(6) . . . . ?
Cu1 O3 C8 C7 7.5(6) . . . . ?
Cu1 O3 C8 C18 -173.1(3) . . . . ?
Cu1 N1 C4 C7 -7.0(12) . . . . ?
Cu1 N1 C22 C25 -51.2(9) . . . . ?
Cu1 N6 C10 C20 0.5(9) . . . . ?
Cu1 N6 C26 C25 26.8(11) . . . . ?
O1 C11 C13 O2 -1.3(5) . . . . ?
O1 C11 C13 C21 -179.3(4) . . . . ?
O1 C11 C20 C10 -0.7(7) . . . . ?
O1 C11 C20 C24 -179.3(4) . . . . ?
O2 C13 C21 C5 -179.6(5) . . . . ?
O3 C8 C18 O4 -2.8(6) . . . . ?
O3 C8 C18 C2 176.8(4) . . . . ?
N1 C4 C7 C8 -6.4(12) . . . . ?
N1 C4 C7 C28 178.6(7) . . . . ?
N1 C22 C25 C26 73.3(10) . . . . ?
N6 C10 C20 C11 4.0(9) . . . . ?
N6 C10 C20 C24 -177.4(6) . . . . ?
C2 C27 C28 C7 -2.0(9) . . . . ?
C3 O4 C18 C2 16.5(6) . . . . ?
C3 O4 C18 C8 -163.9(4) . . . . ?
C4 N1 C22 C25 131.3(8) . . . . ?
C4 C7 C8 O3 5.9(8) . . . . ?
C4 C7 C8 C18 -173.5(5) . . . . ?
C4 C7 C28 C27 176.4(6) . . . . ?
C6 O2 C13 C11 -158.2(4) . . . . ?
C6 O2 C13 C21 19.6(6) . . . . ?
C7 C8 C18 O4 176.6(4) . . . . ?
C7 C8 C18 C2 -3.8(7) . . . . ?
C8 C7 C28 C27 1.2(8) . . . . ?
C10 N6 C26 C25 -154.4(8) . . . . ?
C10 C20 C24 C5 -179.6(5) . . . . ?
C11 C13 C21 C5 -1.8(7) . . . . ?
C11 C20 C24 C5 -1.0(8) . . . . ?
C13 C11 C20 C10 179.4(5) . . . . ?
C13 C11 C20 C24 0.8(7) . . . . ?
C18 C2 C27 C28 -0.2(8) . . . . ?
C20 C11 C13 O2 178.6(4) . . . . ?
C20 C11 C13 C21 0.6(6) . . . . ?
C21 C5 C24 C20 -0.2(9) . . . . ?
C22 N1 C4 C7 170.2(7) . . . . ?
C22 C25 C26 N6 -58.9(11) . . . . ?
C24 C5 C21 C13 1.7(9) . . . . ?
C26 N6 C10 C20 -178.2(7) . . . . ?
C27 C2 C18 O4 -177.4(4) . . . . ?
C27 C2 C18 C8 3.0(7) . . . . ?
C28 C7 C8 O3 -179.0(5) . . . . ?
C28 C7 C8 C18 1.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1485725'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H26 Cu Dy Fe N8 O7, 0.75(O), 2(H2 O)'
_chemical_formula_sum            'C25 H31.50 Cu Dy Fe N8 O9.75'
_chemical_formula_weight         881.97
_chemical_melting_point          ?
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.5391(2)
_cell_length_b                   24.9879(8)
_cell_length_c                   15.7226(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.0769(12)
_cell_angle_gamma                90
_cell_volume                     3352.59(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24928
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.445
_cell_measurement_theta_min      3.065
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.323
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1746
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         3.063
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6368
_reflns_number_total             7622
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_collection       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_reduction        'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.911
_refine_diff_density_min         -1.630
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0419P)²+3.7998P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C3, C3'}
{C2, C2'}
3. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C3')
Uanis(C2) = Uanis(C2')
4. Others
 Sof(C4')=Sof(H4'A)=Sof(H4'B)=Sof(C3')=Sof(H3'A)=Sof(H3'B)=Sof(C2')=Sof(H2'A)=
 Sof(H2'B)=1-FVAR(1)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 FVAR(1)
 Fixed Sof: O5W(0.75)
5.a Riding coordinates:
 O4W(H4WA,H4WB), O1W(H1WA,H1WB)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B), C4'(H4'A,H4'B), C3'(H3'A,H3'B),
 C2'(H2'A,H2'B)
5.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C18(H18), C17(H17), C16(H16), C13(H13), C9(H9), C8(H8), C1(H1)
5.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.78624(2) 0.07581(2) 0.25409(2) 0.02725(7) Uani 1 1 d . . . . .
Fe1 Fe 0.62092(6) -0.12930(2) 0.24013(3) 0.02605(12) Uani 1 1 d . . . . .
Cu1 Cu 0.89881(6) 0.16822(2) 0.40604(3) 0.03230(12) Uani 1 1 d . . . . .
N8 N 0.6431(4) -0.00664(13) 0.2331(2) 0.0406(8) Uani 1 1 d . . . . .
O4 O 0.7102(3) 0.14439(10) 0.33999(17) 0.0308(6) Uani 1 1 d . . . . .
O3 O 1.0283(3) 0.02306(11) 0.25182(19) 0.0383(7) Uani 1 1 d . . . . .
O2 O 0.5187(3) 0.10795(11) 0.22218(19) 0.0397(7) Uani 1 1 d . . . . .
O1 O 0.9910(3) 0.11258(10) 0.33454(17) 0.0298(6) Uani 1 1 d . . . . .
C25 C 1.0545(6) -0.02495(18) 0.2023(3) 0.0534(13) Uani 1 1 d . . . . .
H25A H 1.1549 -0.0228 0.1770 0.080 Uiso 1 1 calc GR . . . .
H25B H 0.9740 -0.0281 0.1584 0.080 Uiso 1 1 calc GR . . . .
H25C H 1.0518 -0.0557 0.2388 0.080 Uiso 1 1 calc GR . . . .
C24 C 0.5803(4) 0.17347(14) 0.3238(2) 0.0300(8) Uani 1 1 d . . . . .
C23 C 1.1185(5) 0.08418(15) 0.3566(2) 0.0309(8) Uani 1 1 d . . . . .
C22 C 0.7540(5) -0.12971(15) 0.1421(3) 0.0363(9) Uani 1 1 d . . . . .
C21 C 0.7978(5) -0.11829(19) 0.3203(3) 0.0437(10) Uani 1 1 d . . . . .
C20 C 0.4405(5) -0.13111(17) 0.1615(3) 0.0410(10) Uani 1 1 d . . . . .
C19 C 1.2203(5) 0.15163(18) 0.4617(3) 0.0399(10) Uani 1 1 d . . . . .
H19 H 1.3084 0.1615 0.4945 0.048 Uiso 1 1 calc R . . . .
C18 C 0.4085(5) 0.24893(18) 0.3450(3) 0.0457(11) Uani 1 1 d . . . . .
H18 H 0.3869 0.2808 0.3727 0.055 Uiso 1 1 calc R . . . .
N7 N 1.1062(4) 0.18442(14) 0.4608(2) 0.0403(8) Uani 1 1 d . . . . .
N6 N 0.7803(4) 0.22481(14) 0.4620(2) 0.0422(9) Uani 1 1 d . . . . .
N5 N 0.4049(5) -0.12993(18) 0.3935(3) 0.0559(11) Uani 1 1 d . . . . .
C17 C 0.6438(5) 0.24094(16) 0.4368(3) 0.0417(10) Uani 1 1 d . . . . .
H17 H 0.6027 0.2693 0.4672 0.050 Uiso 1 1 calc R . . . .
C16 C 1.3605(6) 0.0678(2) 0.4371(3) 0.0499(12) Uani 1 1 d . . . . .
H16 H 1.4354 0.0789 0.4778 0.060 Uiso 1 1 calc R . . . .
C15 C 0.6247(5) -0.20667(16) 0.2460(3) 0.0397(10) Uani 1 1 d . . . . .
C14 C 0.4841(5) -0.12967(16) 0.3359(3) 0.0353(9) Uani 1 1 d . . . . .
C13 C 1.2697(5) 0.00321(19) 0.3354(3) 0.0479(11) Uani 1 1 d . . . . .
H13 H 1.2817 -0.0295 0.3080 0.058 Uiso 1 1 calc R . . . .
C12 C 0.4729(5) 0.15583(15) 0.2606(2) 0.0327(8) Uani 1 1 d . . . . .
C11 C 1.1435(5) 0.03518(16) 0.3148(3) 0.0349(9) Uani 1 1 d . . . . .
C10 C 0.5464(5) 0.22089(15) 0.3678(3) 0.0337(8) Uani 1 1 d . . . . .
C9 C 0.3368(5) 0.18284(19) 0.2409(3) 0.0430(10) Uani 1 1 d . . . . .
H9 H 0.2660 0.1696 0.1997 0.052 Uiso 1 1 calc R . . . .
C8 C 0.3057(5) 0.2307(2) 0.2835(3) 0.0508(12) Uani 1 1 d . . . . .
H8 H 0.2151 0.2499 0.2698 0.061 Uiso 1 1 calc R . . . .
C7 C 0.6259(5) -0.05244(15) 0.2345(2) 0.0316(8) Uani 1 1 d . . . . .
C6 C 0.4160(6) 0.0876(2) 0.1547(3) 0.0543(13) Uani 1 1 d . . . . .
H6A H 0.3138 0.0814 0.1762 0.081 Uiso 1 1 calc GR . . . .
H6B H 0.4573 0.0546 0.1338 0.081 Uiso 1 1 calc GR . . . .
H6C H 0.4086 0.1132 0.1093 0.081 Uiso 1 1 calc GR . . . .
C5 C 1.2301(5) 0.10081(17) 0.4179(3) 0.0362(9) Uani 1 1 d . . . . .
C4 C 1.0011(11) 0.2389(4) 0.5725(6) 0.055(3) Uani 0.586(14) 1 d . . P A 1
H4A H 0.9894 0.2052 0.6023 0.066 Uiso 0.586(14) 1 calc R . P A 1
H4B H 1.0324 0.2655 0.6147 0.066 Uiso 0.586(14) 1 calc R . P A 1
C3 C 0.8482(8) 0.2541(3) 0.5372(4) 0.080(2) Uani 0.586(14) 1 d . . P A 1
H3A H 0.8533 0.2916 0.5220 0.096 Uiso 0.586(14) 1 calc R . P A 1
H3B H 0.7744 0.2510 0.5824 0.096 Uiso 0.586(14) 1 calc R . P A 1
C2 C 1.1310(7) 0.2327(2) 0.5139(4) 0.0633(15) Uani 0.586(14) 1 d . . P A 1
H2A H 1.2294 0.2296 0.5464 0.076 Uiso 0.586(14) 1 calc R . P A 1
H2B H 1.1368 0.2640 0.4778 0.076 Uiso 0.586(14) 1 calc R . P A 1
C4' C 1.0003(17) 0.2724(5) 0.5202(10) 0.062(5) Uani 0.414(14) 1 d . . P A 2
H4'A H 1.0307 0.2978 0.5644 0.074 Uiso 0.414(14) 1 calc R . P A 2
H4'B H 0.9935 0.2921 0.4670 0.074 Uiso 0.414(14) 1 calc R . P A 2
C3' C 0.8482(8) 0.2541(3) 0.5372(4) 0.080(2) Uani 0.414(14) 1 d . . P A 2
H3'A H 0.7818 0.2843 0.5503 0.096 Uiso 0.414(14) 1 calc R . P A 2
H3'B H 0.8528 0.2305 0.5862 0.096 Uiso 0.414(14) 1 calc R . P A 2
C2' C 1.1310(7) 0.2327(2) 0.5139(4) 0.0633(15) Uani 0.414(14) 1 d . . P A 2
H2'A H 1.2210 0.2515 0.4928 0.076 Uiso 0.414(14) 1 calc R . P A 2
H2'B H 1.1593 0.2208 0.5712 0.076 Uiso 0.414(14) 1 calc R . P A 2
C1 C 1.3788(6) 0.0197(2) 0.3967(3) 0.0564(13) Uani 1 1 d . . . . .
H1 H 1.4647 -0.0019 0.4108 0.068 Uiso 1 1 calc R . . . .
N4 N 0.8250(5) -0.12700(17) 0.0819(3) 0.0555(11) Uani 1 1 d . . . . .
N3 N 0.8966(5) -0.1049(2) 0.3665(3) 0.0719(15) Uani 1 1 d . . . . .
N2 N 0.3368(6) -0.1304(2) 0.1137(3) 0.0746(14) Uani 1 1 d . . . . .
N1 N 0.6228(6) -0.25233(15) 0.2496(3) 0.0663(14) Uani 1 1 d . . . . .
O6W O 0.7863(4) 0.02974(12) 0.38792(19) 0.0424(7) Uani 1 1 d . . . . .
O5W O 0.6458(8) -0.02956(19) 0.0241(3) 0.090(2) Uani 0.75 1 d . . P . .
O4W O 0.8974(4) 0.13119(14) 0.0078(2) 0.0510(8) Uani 1 1 d . . . . .
H4WA H 0.9885 0.1273 -0.0114 0.065(17) Uiso 1 1 d R . . . .
H4WB H 0.8440 0.1376 -0.0377 0.16(4) Uiso 1 1 d R . . . .
O3W O 0.8512(3) 0.09963(12) 0.51305(17) 0.0370(6) Uani 1 1 d . . . . .
O2W O 0.8523(5) 0.15162(12) 0.1744(2) 0.0543(9) Uani 1 1 d . . . . .
O1W O 0.7940(5) 0.05335(13) 0.1088(2) 0.0536(9) Uani 1 1 d . . . . .
H1WA H 0.8318 0.0755 0.0741 0.08(2) Uiso 1 1 d R . . . .
H1WB H 0.7633 0.0279 0.0765 0.24(6) Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Cu1 3.4348(5) . ?
Dy1 N8 2.412(3) . ?
Dy1 O4 2.290(2) . ?
Dy1 O3 2.453(3) . ?
Dy1 O2 2.456(3) . ?
Dy1 O1 2.311(3) . ?
Dy1 O6W 2.398(3) . ?
Dy1 O2W 2.352(3) . ?
Dy1 O1W 2.355(3) . ?
Fe1 C22 1.948(4) . ?
Fe1 C21 1.951(4) . ?
Fe1 C20 1.940(4) . ?
Fe1 C15 1.936(4) . ?
Fe1 C14 1.939(4) . ?
Fe1 C7 1.923(4) . ?
Cu1 O4 1.976(3) . ?
Cu1 O1 1.970(2) . ?
Cu1 N7 1.982(4) . ?
Cu1 N6 1.965(3) . ?
N8 C7 1.154(5) . ?
O4 C24 1.343(4) . ?
O3 C25 1.452(5) . ?
O3 C11 1.403(5) . ?
O2 C12 1.403(5) . ?
O2 C6 1.444(5) . ?
O1 C23 1.335(5) . ?
C24 C12 1.399(5) . ?
C24 C10 1.407(5) . ?
C23 C11 1.410(5) . ?
C23 C5 1.394(6) . ?
C22 N4 1.145(5) . ?
C21 N3 1.143(6) . ?
C20 N2 1.141(6) . ?
C19 N7 1.273(6) . ?
C19 C5 1.448(6) . ?
C18 C10 1.405(6) . ?
C18 C8 1.361(7) . ?
N7 C2 1.478(6) . ?
N6 C17 1.283(6) . ?
N6 C3 1.490(6) . ?
N5 C14 1.149(5) . ?
C17 C10 1.433(6) . ?
C16 C5 1.409(6) . ?
C16 C1 1.372(7) . ?
C15 N1 1.143(5) . ?
C13 C11 1.371(6) . ?
C13 C1 1.380(7) . ?
C12 C9 1.370(6) . ?
C9 C8 1.400(7) . ?
C4 C3 1.450(11) . ?
C4 C2 1.475(11) . ?

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
N8 Dy1 Cu1 142.83(9) . . ?
N8 Dy1 O3 87.82(11) . . ?
N8 Dy1 O2 77.79(11) . . ?
O4 Dy1 Cu1 33.39(6) . . ?
O4 Dy1 N8 124.51(11) . . ?
O4 Dy1 O3 131.89(9) . . ?
O4 Dy1 O2 66.07(9) . . ?
O4 Dy1 O1 66.73(9) . . ?
O4 Dy1 O6W 80.37(10) . . ?
O4 Dy1 O2W 77.89(11) . . ?
O4 Dy1 O1W 140.23(11) . . ?
O3 Dy1 Cu1 99.01(6) . . ?
O3 Dy1 O2 161.95(9) . . ?
O2 Dy1 Cu1 99.03(6) . . ?
O1 Dy1 Cu1 33.38(6) . . ?
O1 Dy1 N8 141.62(11) . . ?
O1 Dy1 O3 66.44(9) . . ?
O1 Dy1 O2 131.41(9) . . ?
O1 Dy1 O6W 74.61(10) . . ?
O1 Dy1 O2W 77.30(11) . . ?
O1 Dy1 O1W 125.32(11) . . ?
O6W Dy1 Cu1 73.81(7) . . ?
O6W Dy1 N8 72.17(11) . . ?
O6W Dy1 O3 77.38(10) . . ?
O6W Dy1 O2 107.86(10) . . ?
O2W Dy1 Cu1 76.27(8) . . ?
O2W Dy1 N8 138.20(12) . . ?
O2W Dy1 O3 101.93(12) . . ?
O2W Dy1 O2 82.36(12) . . ?
O2W Dy1 O6W 149.53(11) . . ?
O2W Dy1 O1W 70.08(11) . . ?
O1W Dy1 Cu1 144.86(8) . . ?
O1W Dy1 N8 72.30(12) . . ?
O1W Dy1 O3 78.73(11) . . ?
O1W Dy1 O2 86.47(12) . . ?
O1W Dy1 O6W 137.51(11) . . ?
C22 Fe1 C21 92.95(18) . . ?
C20 Fe1 C22 88.21(19) . . ?
C20 Fe1 C21 173.13(19) . . ?
C15 Fe1 C22 91.31(17) . . ?
C15 Fe1 C21 95.7(2) . . ?
C15 Fe1 C20 91.05(19) . . ?
C15 Fe1 C14 88.17(17) . . ?
C14 Fe1 C22 178.54(18) . . ?
C14 Fe1 C21 88.46(18) . . ?
C14 Fe1 C20 90.44(18) . . ?
C7 Fe1 C22 87.38(16) . . ?
C7 Fe1 C21 82.59(18) . . ?
C7 Fe1 C20 90.71(17) . . ?
C7 Fe1 C15 177.77(17) . . ?
C7 Fe1 C14 93.19(17) . . ?
O4 Cu1 Dy1 39.62(7) . . ?
O4 Cu1 N7 171.03(13) . . ?
O1 Cu1 Dy1 40.20(7) . . ?
O1 Cu1 O4 79.78(10) . . ?
O1 Cu1 N7 91.29(13) . . ?
N7 Cu1 Dy1 131.47(11) . . ?
N6 Cu1 Dy1 131.26(11) . . ?
N6 Cu1 O4 91.66(13) . . ?
N6 Cu1 O1 170.48(13) . . ?
N6 Cu1 N7 97.19(15) . . ?
C7 N8 Dy1 155.3(3) . . ?
Cu1 O4 Dy1 106.99(11) . . ?
C24 O4 Dy1 122.9(2) . . ?
C24 O4 Cu1 126.0(2) . . ?
C25 O3 Dy1 126.7(3) . . ?
C11 O3 Dy1 116.3(2) . . ?
C11 O3 C25 116.0(3) . . ?
C12 O2 Dy1 117.6(2) . . ?
C12 O2 C6 116.5(3) . . ?
C6 O2 Dy1 124.8(3) . . ?
Cu1 O1 Dy1 106.42(11) . . ?
C23 O1 Dy1 121.6(2) . . ?
C23 O1 Cu1 124.5(2) . . ?
O4 C24 C12 118.7(3) . . ?
O4 C24 C10 123.1(4) . . ?
C12 C24 C10 118.2(4) . . ?
O1 C23 C11 118.5(4) . . ?
O1 C23 C5 123.5(4) . . ?
C5 C23 C11 118.0(4) . . ?
N4 C22 Fe1 174.8(4) . . ?
N3 C21 Fe1 171.1(5) . . ?
N2 C20 Fe1 177.2(5) . . ?
N7 C19 C5 128.1(4) . . ?
C8 C18 C10 121.8(4) . . ?
C19 N7 Cu1 123.0(3) . . ?
C19 N7 C2 115.1(4) . . ?
C2 N7 Cu1 121.3(3) . . ?
C17 N6 Cu1 124.4(3) . . ?
C17 N6 C3 114.5(4) . . ?
C3 N6 Cu1 121.1(3) . . ?
N6 C17 C10 128.3(4) . . ?
C1 C16 C5 121.1(5) . . ?
N1 C15 Fe1 178.2(4) . . ?
N5 C14 Fe1 179.0(4) . . ?
C11 C13 C1 119.8(5) . . ?
C24 C12 O2 112.9(3) . . ?
C9 C12 O2 124.7(4) . . ?
C9 C12 C24 122.4(4) . . ?
O3 C11 C23 113.7(3) . . ?
C13 C11 O3 124.5(4) . . ?
C13 C11 C23 121.8(4) . . ?
C24 C10 C17 122.8(4) . . ?
C18 C10 C24 118.7(4) . . ?
C18 C10 C17 118.5(4) . . ?
C12 C9 C8 119.0(4) . . ?
C18 C8 C9 119.9(4) . . ?
N8 C7 Fe1 173.8(4) . . ?
C23 C5 C19 122.7(4) . . ?
C23 C5 C16 119.2(4) . . ?
C16 C5 C19 118.1(4) . . ?
C3 C4 C2 118.4(8) . . ?
C4 C3 N6 119.6(5) . . ?
C4 C2 N7 110.1(5) . . ?
C16 C1 C13 120.0(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compelx-4
_database_code_depnum_ccdc_archive 'CCDC 1485726'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-08-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H48 Cu2 Fe Gd N10 O9, 5(O), 2.5(C2 H3 N)'
_chemical_formula_sum            'C53 H67.50 Cu2 Fe Gd N12.50 O14'
_chemical_formula_weight         1443.87
_chemical_melting_point          ?
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.1918(9)
_cell_length_b                   23.3200(8)
_cell_length_c                   26.6459(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13168.2(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8327
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.914
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             5776
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1456
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            78394
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         2.894
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8162
_reflns_number_total             13377
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.962
_refine_diff_density_min         -2.131
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         13377
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.0922
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0576P)²+326.9834P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2434
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C111) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(N15) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: N12(0.75) C104(0.75) C105(0.75) H10G(0.75) H10H(0.75) H10I(0.75)
 C110(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C111(0.5) N15(0.5) C102(0.5) H10J(0.5)
 H10K(0.5) H10L(0.5) C103(0.5) N11(0.5) C106(0.75) C107(0.75) H10M(0.75)
 H10N(0.75) H10O(0.75) N13(0.75)
4.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C31(H31A,H31B), C37(H37A,H37B), C92(H92A,H92B)
4.b Me refined with riding coordinates:
 C41(H41A,H41B,H41C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C70(H70A,H70B,
 H70C), C110(H11A,H11B,H11C), C102(H10J,H10K,H10L)
4.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C40(H40), C46(H46), C50(H50), C51(H51), C52(H52), C57(H57),
 C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C74(H74), C76(H76), C80(H80),
  C83(H83)
4.d Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C66(H66A,H66B,H66C), C101(H10A,H10B,H10C), C100(H10D,
 H10E,H10F), C105(H10G,H10H,H10I), C107(H10M,H10N,H10O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.49246(3) 1.80161(2) 0.12377(2) 0.02560(17) Uani 1 1 d . . . . .
Cu2 Cu 0.36417(6) 1.70673(6) 0.12680(5) 0.0267(3) Uani 1 1 d . . . . .
Cu1 Cu 0.62282(6) 1.89488(6) 0.11478(5) 0.0254(3) Uani 1 1 d . . . . .
Fe1 Fe 0.59655(8) 2.06468(8) 0.23363(7) 0.0308(4) Uani 1 1 d . . . . .
O1 O 0.6012(4) 1.8178(3) 0.1422(3) 0.0263(18) Uani 1 1 d . . . . .
O5 O 0.4451(4) 1.7199(4) 0.0891(3) 0.033(2) Uani 1 1 d . . . . .
O2 O 0.5405(4) 1.8793(3) 0.0806(3) 0.0275(19) Uani 1 1 d . . . . .
N3 N 0.6411(4) 1.9580(4) 0.0672(4) 0.027(2) Uani 1 1 d . . . . .
O3 O 0.5597(4) 1.7134(3) 0.1549(3) 0.035(2) Uani 1 1 d . . . . .
O4 O 0.4364(4) 1.8348(4) 0.0442(3) 0.035(2) Uani 1 1 d . . . . .
O7 O 0.5488(4) 1.7589(4) 0.0469(3) 0.033(2) Uani 1 1 d . . . . .
N8 N 0.5908(5) 1.9524(5) 0.1729(4) 0.037(3) Uani 1 1 d . . . . .
C16 C 0.2363(6) 1.6198(5) 0.1162(5) 0.035(3) Uani 1 1 d . . . . .
N1 N 0.2771(4) 1.7115(4) 0.1558(4) 0.028(2) Uani 1 1 d . . . . .
O6 O 0.4263(4) 1.8911(3) 0.1482(3) 0.0291(19) Uani 1 1 d . . . . .
C24 C 0.6216(6) 1.7238(5) 0.1690(5) 0.032(3) Uani 1 1 d . . . . .
C25 C 0.2396(6) 1.6583(6) 0.1614(5) 0.041(3) Uani 1 1 d . . . . .
H25A H 0.1960 1.6692 0.1708 0.049 Uiso 1 1 calc R . . . .
H25B H 0.2574 1.6360 0.1897 0.049 Uiso 1 1 calc R . . . .
O1W O 0.4940(4) 1.8083(4) 0.2119(3) 0.035(2) Uani 1 1 d . . . . .
C27 C 0.5937(6) 1.9954(6) 0.1931(5) 0.032(3) Uani 1 1 d . . . . .
C28 C 0.6419(6) 1.7801(5) 0.1616(4) 0.030(3) Uani 1 1 d . . . . .
N2 N 0.3473(5) 1.6358(4) 0.0877(4) 0.034(3) Uani 1 1 d . . . . .
C30 C 0.4613(6) 1.6969(5) 0.0449(4) 0.029(3) Uani 1 1 d . . . . .
C31 C 0.3006(7) 1.5940(6) 0.1061(5) 0.043(3) Uani 1 1 d . . . . .
H31A H 0.3167 1.5765 0.1375 0.052 Uiso 1 1 calc R . . . .
H31B H 0.2961 1.5630 0.0810 0.052 Uiso 1 1 calc R . . . .
N6 N 0.7410(6) 2.0496(5) 0.2461(5) 0.050(3) Uani 1 1 d . . . . .
C34 C 0.5253(5) 1.8941(5) 0.0334(5) 0.028(3) Uani 1 1 d . . . . .
C36 C 0.6154(6) 2.1135(5) 0.1768(5) 0.032(3) Uani 1 1 d . . . . .
C37 C 0.6871(6) 2.0028(5) 0.0814(5) 0.034(3) Uani 1 1 d . . . . .
H37A H 0.6691 2.0259 0.1091 0.041 Uiso 1 1 calc R . . . .
H37B H 0.6935 2.0287 0.0524 0.041 Uiso 1 1 calc R . . . .
C38 C 0.7226(7) 1.6959(6) 0.2016(5) 0.045(3) Uani 1 1 d . . . . .
H38 H 0.7497 1.6672 0.2147 0.054 Uiso 1 1 calc R . . . .
C40 C 0.7329(5) 1.8497(5) 0.1657(5) 0.032(3) Uani 1 1 d . . . . .
H40 H 0.7743 1.8546 0.1787 0.038 Uiso 1 1 calc R . . . .
C41 C 0.1922(7) 1.5706(7) 0.1296(6) 0.054(4) Uani 1 1 d . . . . .
H41A H 0.2090 1.5500 0.1587 0.082 Uiso 1 1 calc R . . . .
H41B H 0.1888 1.5443 0.1011 0.082 Uiso 1 1 calc R . . . .
H41C H 0.1504 1.5859 0.1378 0.082 Uiso 1 1 calc R . . . .
C42 C 0.5139(6) 1.7180(6) 0.0203(5) 0.035(3) Uani 1 1 d . . . . .
C43 C 0.7514(5) 1.9795(5) 0.0980(5) 0.032(3) Uani 1 1 d . . . . .
C44 C 0.5610(5) 1.9335(5) 0.0055(5) 0.028(3) Uani 1 1 d . . . . .
C45 C 0.2109(7) 1.6518(7) 0.0704(6) 0.049(4) Uani 1 1 d . . . . .
H45A H 0.2102 1.6259 0.0415 0.073 Uiso 1 1 calc R . . . .
H45B H 0.2383 1.6846 0.0631 0.073 Uiso 1 1 calc R . . . .
H45C H 0.1681 1.6654 0.0774 0.073 Uiso 1 1 calc R . . . .
C46 C 0.6599(6) 1.6832(5) 0.1903(5) 0.037(3) Uani 1 1 d . . . . .
H46 H 0.6436 1.6462 0.1975 0.045 Uiso 1 1 calc R . . . .
C47 C 0.7788(7) 1.9398(6) 0.0566(6) 0.048(4) Uani 1 1 d . . . . .
H47A H 0.7509 1.9066 0.0521 0.072 Uiso 1 1 calc R . . . .
H47B H 0.8208 1.9266 0.0667 0.072 Uiso 1 1 calc R . . . .
H47C H 0.7818 1.9611 0.0250 0.072 Uiso 1 1 calc R . . . .
C48 C 0.2831(6) 1.8119(6) 0.1800(5) 0.036(3) Uani 1 1 d . . . . .
C50 C 0.2471(7) 1.8553(6) 0.2029(5) 0.042(3) Uani 1 1 d . . . . .
H50 H 0.2059 1.8464 0.2146 0.050 Uiso 1 1 calc R . . . .
C51 C 0.3303(7) 1.9232(6) 0.1918(5) 0.041(3) Uani 1 1 d . . . . .
H51 H 0.3464 1.9609 0.1963 0.049 Uiso 1 1 calc R . . . .
C52 C 0.5425(6) 1.9454(7) -0.0450(5) 0.046(4) Uani 1 1 d . . . . .
H52 H 0.5667 1.9714 -0.0645 0.056 Uiso 1 1 calc R . . . .
C53 C 0.3464(6) 1.8244(5) 0.1633(5) 0.028(3) Uani 1 1 d . . . . .
N5 N 0.6275(6) 2.1442(6) 0.1436(5) 0.051(3) Uani 1 1 d . . . . .
C55 C 0.3669(6) 1.8818(5) 0.1683(5) 0.034(3) Uani 1 1 d . . . . .
C56 C 0.5991(6) 2.1306(6) 0.2773(5) 0.041(3) Uani 1 1 d . . . . .
C57 C 0.3751(6) 1.6229(6) 0.0463(5) 0.041(3) Uani 1 1 d . . . . .
H57 H 0.3599 1.5895 0.0298 0.049 Uiso 1 1 calc R . . . .
C58 C 0.7052(5) 1.7942(5) 0.1731(4) 0.029(3) Uani 1 1 d . . . . .
C59 C 0.6073(6) 1.7757(6) 0.0260(6) 0.046(4) Uani 1 1 d . . . . .
H59A H 0.6338 1.7417 0.0209 0.069 Uiso 1 1 calc GR . . . .
H59B H 0.6285 1.8023 0.0488 0.069 Uiso 1 1 calc GR . . . .
H59C H 0.6000 1.7946 -0.0064 0.069 Uiso 1 1 calc GR . . . .
C60 C 0.2551(6) 1.7568(6) 0.1759(5) 0.032(3) Uani 1 1 d . . . . .
H60 H 0.2142 1.7533 0.1902 0.039 Uiso 1 1 calc R . . . .
C61 C 0.5316(7) 1.7007(7) -0.0271(5) 0.052(4) Uani 1 1 d . . . . .
H61 H 0.5666 1.7178 -0.0435 0.063 Uiso 1 1 calc R . . . .
C63 C 0.7443(6) 1.7499(6) 0.1935(5) 0.037(3) Uani 1 1 d . . . . .
H63 H 0.7869 1.7586 0.2016 0.045 Uiso 1 1 calc R . . . .
C64 C 0.6126(6) 1.9650(5) 0.0251(5) 0.033(3) Uani 1 1 d . . . . .
H64 H 0.6281 1.9951 0.0044 0.040 Uiso 1 1 calc R . . . .
C65 C 0.4528(7) 1.8818(7) -0.0369(5) 0.046(4) Uani 1 1 d . . . . .
H65 H 0.4163 1.8646 -0.0511 0.055 Uiso 1 1 calc R . . . .
C66 C 0.3767(7) 1.8157(7) 0.0262(6) 0.055(4) Uani 1 1 d . . . . .
H66A H 0.3514 1.8488 0.0160 0.082 Uiso 1 1 calc GR . . . .
H66B H 0.3547 1.7947 0.0528 0.082 Uiso 1 1 calc GR . . . .
H66C H 0.3830 1.7903 -0.0028 0.082 Uiso 1 1 calc GR . . . .
C68 C 0.6860(6) 2.0557(5) 0.2417(5) 0.033(3) Uani 1 1 d . . . . .
C69 C 0.4706(6) 1.8701(5) 0.0125(5) 0.033(3) Uani 1 1 d . . . . .
C70 C 0.7936(6) 2.0324(6) 0.1070(6) 0.042(3) Uani 1 1 d . . . . .
H70A H 0.7753 2.0560 0.1337 0.062 Uiso 1 1 calc R . . . .
H70B H 0.7964 2.0549 0.0760 0.062 Uiso 1 1 calc R . . . .
H70C H 0.8359 2.0198 0.1169 0.062 Uiso 1 1 calc R . . . .
C71 C 0.5792(8) 2.0154(7) 0.2900(6) 0.050(4) Uani 1 1 d . . . . .
C73 C 0.4269(5) 1.6525(5) 0.0212(5) 0.035(3) Uani 1 1 d . . . . .
C74 C 0.2693(7) 1.9092(6) 0.2087(5) 0.045(4) Uani 1 1 d . . . . .
H74 H 0.2437 1.9377 0.2242 0.054 Uiso 1 1 calc R . . . .
C76 C 0.4962(7) 1.6564(7) -0.0510(6) 0.056(4) Uani 1 1 d . . . . .
H76 H 0.5077 1.6428 -0.0834 0.067 Uiso 1 1 calc R . . . .
C77 C 0.5063(6) 2.0746(5) 0.2203(5) 0.034(3) Uani 1 1 d . . . . .
C80 C 0.4906(7) 1.9199(6) -0.0656(5) 0.044(3) Uani 1 1 d . . . . .
H80 H 0.4797 1.9277 -0.0995 0.053 Uiso 1 1 calc R . . . .
C83 C 0.4451(7) 1.6339(7) -0.0263(6) 0.053(4) Uani 1 1 d . . . . .
H83 H 0.4213 1.6046 -0.0422 0.064 Uiso 1 1 calc R . . . .
N7 N 0.5654(8) 1.9808(8) 0.3210(6) 0.085(5) Uani 1 1 d . . . . .
N4 N 0.4549(6) 2.0792(6) 0.2122(6) 0.057(4) Uani 1 1 d . . . . .
O8 O 0.3849(4) 1.7866(3) 0.1435(3) 0.0285(19) Uani 1 1 d . . . . .
N9 N 0.7089(5) 1.8934(4) 0.1439(4) 0.030(2) Uani 1 1 d . . . . .
N10 N 0.5988(6) 2.1679(6) 0.3054(5) 0.052(3) Uani 1 1 d . . . . .
O2W O 0.3700(5) 2.0329(5) 0.2814(4) 0.061(3) Uani 1 1 d . . . . .
C92 C 0.7451(6) 1.9459(5) 0.1470(5) 0.034(3) Uani 1 1 d . . . . .
H92A H 0.7879 1.9363 0.1593 0.041 Uiso 1 1 calc R . . . .
H92B H 0.7251 1.9711 0.1724 0.041 Uiso 1 1 calc R . . . .
C101 C 0.5422(7) 1.6541(5) 0.1535(6) 0.047(4) Uani 1 1 d . . . . .
H10A H 0.5726 1.6327 0.1331 0.071 Uiso 1 1 calc GR . . . .
H10B H 0.5000 1.6503 0.1388 0.071 Uiso 1 1 calc GR . . . .
H10C H 0.5419 1.6386 0.1877 0.071 Uiso 1 1 calc GR . . . .
C100 C 0.4444(7) 1.9500(6) 0.1472(8) 0.068(5) Uani 1 1 d . . . . .
H10D H 0.4103 1.9729 0.1325 0.101 Uiso 1 1 calc GR . . . .
H10E H 0.4827 1.9544 0.1269 0.101 Uiso 1 1 calc GR . . . .
H10F H 0.4528 1.9632 0.1815 0.101 Uiso 1 1 calc GR . . . .
N12 N 0.2822(9) 1.7808(7) 0.4568(7) 0.058(5) Uani 0.75 1 d . . P . .
C104 C 0.2664(8) 1.7382(9) 0.4454(7) 0.037(4) Uani 0.75 1 d . . P . .
C105 C 0.2471(8) 1.6803(8) 0.4314(6) 0.039(4) Uani 0.75 1 d . . P . .
H10G H 0.2835 1.6592 0.4181 0.058 Uiso 0.75 1 calc GR . P . .
H10H H 0.2142 1.6823 0.4056 0.058 Uiso 0.75 1 calc GR . P . .
H10I H 0.2305 1.6603 0.4610 0.058 Uiso 0.75 1 calc GR . P . .
O3W O 0.3991(7) 1.7619(5) 0.3704(5) 0.086(4) Uani 1 1 d . . . . .
O4W O 0.4054(6) 1.8262(7) 0.2836(5) 0.097(5) Uani 1 1 d . . . . .
C110 C 0.5174(10) 1.5192(11) 0.0823(9) 0.030(6) Uani 0.5 1 d . U P . .
H11A H 0.4977 1.5558 0.0914 0.046 Uiso 0.5 1 calc R . P . .
H11B H 0.5432 1.5055 0.1104 0.046 Uiso 0.5 1 calc R . P . .
H11C H 0.4845 1.4909 0.0747 0.046 Uiso 0.5 1 calc R . P . .
C111 C 0.5548(11) 1.5267(11) 0.0411(9) 0.029(5) Uani 0.5 1 d . U P . .
N15 N 0.5858(10) 1.5279(12) 0.0082(9) 0.051(6) Uani 0.5 1 d . U P . .
O5W O 0.5903(4) 1.8667(4) 0.2574(4) 0.046(2) Uani 1 1 d . . . . .
O6W O 0.4267(7) 1.9375(6) 0.3181(6) 0.097(5) Uani 1 1 d . . . . .
C102 C 0.6725(11) 1.5843(10) -0.0922(9) 0.027(5) Uani 0.5 1 d . . P . .
H10J H 0.6354 1.5764 -0.0714 0.041 Uiso 0.5 1 calc R . P . .
H10K H 0.6716 1.5596 -0.1220 0.041 Uiso 0.5 1 calc R . P . .
H10L H 0.6721 1.6246 -0.1027 0.041 Uiso 0.5 1 calc R . P . .
C103 C 0.7281(13) 1.5731(9) -0.0642(8) 0.023(5) Uani 0.5 1 d . . P . .
N11 N 0.7723(12) 1.5654(9) -0.0450(8) 0.036(5) Uani 0.5 1 d . . P . .
C106 C 0.5760(13) 1.7492(12) -0.1583(10) 0.066(7) Uani 0.75 1 d . . P . .
C107 C 0.5375(13) 1.7813(10) -0.1853(12) 0.089(9) Uani 0.75 1 d . . P . .
H10M H 0.5187 1.8109 -0.1640 0.134 Uiso 0.75 1 calc GR . P . .
H10N H 0.5040 1.7572 -0.1995 0.134 Uiso 0.75 1 calc GR . P . .
H10O H 0.5612 1.7995 -0.2126 0.134 Uiso 0.75 1 calc GR . P . .
N13 N 0.6055(12) 1.7242(13) -0.1353(10) 0.106(10) Uani 0.75 1 d . . P . .


_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
Gd1 Cu2 3.5061(14) . ?
Gd1 Cu1 3.5241(14) . ?
Gd1 O1 2.386(8) . ?
Gd1 O5 2.343(8) . ?
Gd1 O2 2.376(7) . ?
Gd1 O3 2.637(9) . ?
Gd1 O4 2.549(8) . ?
Gd1 O7 2.573(8) . ?
Gd1 O6 2.597(8) . ?
Gd1 O1W 2.354(8) . ?
Gd1 O8 2.366(8) . ?
Cu2 O5 2.011(8) . ?
Cu2 N1 2.004(10) . ?
Cu2 N2 1.988(10) . ?
Cu2 O8 1.964(8) . ?
Cu2 N10 2.167(12) 3_645 ?
Cu1 O1 1.992(7) . ?
Cu1 O2 2.001(8) . ?
Cu1 N3 1.981(10) . ?
Cu1 N8 2.158(10) . ?
Cu1 N9 1.983(10) . ?
Fe1 C27 1.943(14) . ?
Fe1 C36 1.935(14) . ?
Fe1 C56 1.928(14) . ?
Fe1 C68 1.919(12) . ?
Fe1 C71 1.926(17) . ?
Fe1 C77 1.959(14) . ?
O1 C28 1.337(14) . ?
O5 C30 1.339(14) . ?
O2 C34 1.343(14) . ?
N3 C37 1.480(15) . ?
N3 C64 1.285(15) . ?
O3 C24 1.385(14) . ?
O3 C101 1.433(14) . ?
O4 C66 1.426(15) . ?
O4 C69 1.386(14) . ?
O7 C42 1.397(15) . ?
O7 C59 1.415(14) . ?
N8 C27 1.141(15) . ?
C16 C25 1.506(18) . ?
C16 C31 1.514(19) . ?
C16 C41 1.521(17) . ?
C16 C45 1.527(18) . ?
N1 C25 1.479(15) . ?
N1 C60 1.275(16) . ?
O6 C55 1.386(15) . ?
O6 C100 1.427(16) . ?
C24 C28 1.395(17) . ?
C24 C46 1.370(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C28 C58 1.415(17) . ?
N2 C31 1.472(16) . ?
N2 C57 1.287(17) . ?
C30 C42 1.385(17) . ?
C30 C73 1.415(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
N6 C68 1.180(16) . ?
C34 C44 1.403(16) . ?
C34 C69 1.404(16) . ?
C36 N5 1.168(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C43 1.532(17) . ?
C38 H38 0.9500 . ?
C38 C46 1.393(19) . ?
C38 C63 1.357(19) . ?
C40 H40 0.9500 . ?
C40 C58 1.435(17) . ?
C40 N9 1.280(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C61 1.378(18) . ?
C43 C47 1.552(18) . ?
C43 C70 1.543(16) . ?
C43 C92 1.530(18) . ?
C44 C52 1.426(18) . ?
C44 C64 1.418(17) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.406(19) . ?
C48 C53 1.443(17) . ?
C48 C60 1.420(17) . ?
C50 H50 0.9500 . ?
C50 C74 1.351(19) . ?
C51 H51 0.9500 . ?
C51 C55 1.387(19) . ?
C51 C74 1.41(2) . ?
C52 H52 0.9500 . ?
C52 C80 1.367(19) . ?
C53 C55 1.414(16) . ?
C53 O8 1.312(14) . ?
C56 N10 1.149(16) . ?
C57 H57 0.9500 . ?
C57 C73 1.458(18) . ?
C58 C63 1.431(17) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C76 1.43(2) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C65 C69 1.396(18) . ?
C65 C80 1.418(19) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N7 1.19(2) . ?
C73 C83 1.393(19) . ?
C74 H74 0.9500 . ?
C76 H76 0.9500 . ?
C76 C83 1.37(2) . ?
C77 N4 1.115(17) . ?
C80 H80 0.9500 . ?
C83 H83 0.9500 . ?
N9 C92 1.445(15) . ?
N10 Cu2 2.167(12) 3_655 ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
N12 C104 1.09(2) . ?
C104 C105 1.46(3) . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C110 C111 1.37(3) . ?
C111 N15 1.09(3) . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C102 H10L 0.9800 . ?
C102 C103 1.42(3) . ?
C103 N11 1.08(3) . ?
C106 C107 1.32(4) . ?
C106 N13 1.05(3) . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 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
Cu2 Gd1 Cu1 177.26(4) . . ?
O1 Gd1 Cu2 147.59(18) . . ?
O1 Gd1 Cu1 32.76(17) . . ?
O1 Gd1 O3 62.4(2) . . ?
O1 Gd1 O4 124.9(3) . . ?
O1 Gd1 O7 77.1(3) . . ?
O1 Gd1 O6 110.0(2) . . ?
O5 Gd1 Cu2 33.3(2) . . ?
O5 Gd1 Cu1 144.2(2) . . ?
O5 Gd1 O1 128.6(3) . . ?
O5 Gd1 O2 127.8(3) . . ?
O5 Gd1 O3 73.8(3) . . ?
O5 Gd1 O4 73.7(3) . . ?
O5 Gd1 O7 64.5(3) . . ?
O5 Gd1 O6 121.4(3) . . ?
O5 Gd1 O1W 116.9(3) . . ?
O5 Gd1 O8 63.5(3) . . ?
O2 Gd1 Cu2 145.58(18) . . ?
O2 Gd1 Cu1 32.89(18) . . ?
O2 Gd1 O1 64.2(3) . . ?
O2 Gd1 O3 121.0(3) . . ?
O2 Gd1 O4 64.3(3) . . ?
O2 Gd1 O7 73.2(3) . . ?
O2 Gd1 O6 74.9(3) . . ?
O3 Gd1 Cu2 85.39(18) . . ?
O3 Gd1 Cu1 94.53(18) . . ?
O4 Gd1 Cu2 81.34(18) . . ?
O4 Gd1 Cu1 96.97(18) . . ?
O4 Gd1 O3 138.6(3) . . ?
O4 Gd1 O7 70.8(3) . . ?
O4 Gd1 O6 73.3(3) . . ?
O7 Gd1 Cu2 97.67(18) . . ?
O7 Gd1 Cu1 79.71(18) . . ?
O7 Gd1 O3 72.4(3) . . ?
O7 Gd1 O6 139.6(3) . . ?
O6 Gd1 Cu2 94.74(16) . . ?
O6 Gd1 Cu1 86.81(16) . . ?
O6 Gd1 O3 147.2(3) . . ?
O1W Gd1 Cu2 91.7(2) . . ?
O1W Gd1 Cu1 90.9(2) . . ?
O1W Gd1 O1 76.8(3) . . ?
O1W Gd1 O2 115.2(3) . . ?
O1W Gd1 O3 74.4(3) . . ?
O1W Gd1 O4 144.7(3) . . ?
O1W Gd1 O7 144.5(3) . . ?
O1W Gd1 O6 72.8(3) . . ?
O1W Gd1 O8 78.6(3) . . ?
O8 Gd1 Cu2 32.23(19) . . ?
O8 Gd1 Cu1 149.55(19) . . ?
O8 Gd1 O1 155.3(3) . . ?
O8 Gd1 O2 129.3(3) . . ?
O8 Gd1 O3 109.6(3) . . ?
O8 Gd1 O4 77.3(3) . . ?
O8 Gd1 O7 124.5(3) . . ?
O8 Gd1 O6 62.8(2) . . ?
O5 Cu2 Gd1 39.7(2) . . ?
O5 Cu2 N10 99.8(4) . 3_645 ?
N1 Cu2 Gd1 133.5(3) . . ?
N1 Cu2 O5 165.9(4) . . ?
N1 Cu2 N10 92.0(4) . 3_645 ?
N2 Cu2 Gd1 130.8(3) . . ?
N2 Cu2 O5 91.1(4) . . ?
N2 Cu2 N1 94.7(4) . . ?
N2 Cu2 N10 98.9(5) . 3_645 ?
O8 Cu2 Gd1 40.0(2) . . ?
O8 Cu2 O5 77.1(3) . . ?
O8 Cu2 N1 93.8(4) . . ?
O8 Cu2 N2 161.4(4) . . ?
O8 Cu2 N10 97.3(4) . 3_645 ?
N10 Cu2 Gd1 90.1(3) 3_645 . ?
O1 Cu1 Gd1 40.4(2) . . ?
O1 Cu1 O2 78.6(3) . . ?
O1 Cu1 N8 103.0(4) . . ?
O2 Cu1 Gd1 40.2(2) . . ?
O2 Cu1 N8 99.5(4) . . ?
N3 Cu1 Gd1 130.9(3) . . ?
N3 Cu1 O1 161.7(4) . . ?
N3 Cu1 O2 90.8(4) . . ?
N3 Cu1 N8 93.4(4) . . ?
N3 Cu1 N9 94.8(4) . . ?
N8 Cu1 Gd1 95.1(3) . . ?
N9 Cu1 Gd1 133.2(3) . . ?
N9 Cu1 O1 93.0(4) . . ?
N9 Cu1 O2 167.7(4) . . ?
N9 Cu1 N8 91.1(4) . . ?
C27 Fe1 C77 88.1(5) . . ?
C36 Fe1 C27 93.5(5) . . ?
C36 Fe1 C77 89.4(5) . . ?
C56 Fe1 C27 176.7(6) . . ?
C56 Fe1 C36 89.8(6) . . ?
C56 Fe1 C77 92.4(5) . . ?
C68 Fe1 C27 90.1(5) . . ?
C68 Fe1 C36 87.0(5) . . ?
C68 Fe1 C56 89.5(5) . . ?
C68 Fe1 C71 92.1(6) . . ?
C68 Fe1 C77 175.9(6) . . ?
C71 Fe1 C27 86.0(6) . . ?
C71 Fe1 C36 179.0(6) . . ?
C71 Fe1 C56 90.6(6) . . ?
C71 Fe1 C77 91.4(6) . . ?
Cu1 O1 Gd1 106.9(3) . . ?
C28 O1 Gd1 126.7(7) . . ?
C28 O1 Cu1 126.0(7) . . ?
Cu2 O5 Gd1 107.0(4) . . ?
C30 O5 Gd1 124.3(7) . . ?
C30 O5 Cu2 126.6(7) . . ?
Cu1 O2 Gd1 107.0(3) . . ?
C34 O2 Gd1 123.1(7) . . ?
C34 O2 Cu1 126.1(7) . . ?
C37 N3 Cu1 119.4(8) . . ?
C64 N3 Cu1 124.2(8) . . ?
C64 N3 C37 116.3(10) . . ?
C24 O3 Gd1 117.4(7) . . ?
C24 O3 C101 114.9(10) . . ?
C101 O3 Gd1 127.2(7) . . ?
C66 O4 Gd1 126.8(7) . . ?
C69 O4 Gd1 116.5(7) . . ?
C69 O4 C66 116.3(10) . . ?
C42 O7 Gd1 115.0(7) . . ?
C42 O7 C59 116.9(10) . . ?
C59 O7 Gd1 127.8(8) . . ?
C27 N8 Cu1 150.4(10) . . ?
C25 C16 C31 109.7(11) . . ?
C25 C16 C41 106.8(11) . . ?
C25 C16 C45 111.3(12) . . ?
C31 C16 C41 107.2(12) . . ?
C31 C16 C45 111.7(11) . . ?
C41 C16 C45 109.9(11) . . ?
C25 N1 Cu2 119.2(9) . . ?
C60 N1 Cu2 123.0(8) . . ?
C60 N1 C25 117.1(11) . . ?
C55 O6 Gd1 117.5(6) . . ?
C55 O6 C100 113.8(10) . . ?
C100 O6 Gd1 128.6(8) . . ?
O3 C24 C28 114.8(11) . . ?
C46 C24 O3 123.6(11) . . ?
C46 C24 C28 121.6(12) . . ?
C16 C25 H25A 108.2 . . ?
C16 C25 H25B 108.2 . . ?
N1 C25 C16 116.3(11) . . ?
N1 C25 H25A 108.2 . . ?
N1 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
N8 C27 Fe1 174.4(12) . . ?
O1 C28 C24 118.3(11) . . ?
O1 C28 C58 122.9(11) . . ?
C24 C28 C58 118.8(11) . . ?
C31 N2 Cu2 119.8(9) . . ?
C57 N2 Cu2 124.1(9) . . ?
C57 N2 C31 116.0(11) . . ?
O5 C30 C42 118.6(11) . . ?
O5 C30 C73 123.7(11) . . ?
C42 C30 C73 117.7(11) . . ?
C16 C31 H31A 108.8 . . ?
C16 C31 H31B 108.8 . . ?
N2 C31 C16 113.6(11) . . ?
N2 C31 H31A 108.8 . . ?
N2 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
O2 C34 C44 122.4(10) . . ?
O2 C34 C69 117.9(10) . . ?
C44 C34 C69 119.6(11) . . ?
N5 C36 Fe1 177.8(12) . . ?
N3 C37 H37A 108.7 . . ?
N3 C37 H37B 108.7 . . ?
N3 C37 C43 114.1(10) . . ?
H37A C37 H37B 107.6 . . ?
C43 C37 H37A 108.7 . . ?
C43 C37 H37B 108.7 . . ?
C46 C38 H38 120.5 . . ?
C63 C38 H38 120.5 . . ?
C63 C38 C46 119.1(13) . . ?
C58 C40 H40 115.9 . . ?
N9 C40 H40 115.9 . . ?
N9 C40 C58 128.2(11) . . ?
C16 C41 H41A 109.5 . . ?
C16 C41 H41B 109.5 . . ?
C16 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C30 C42 O7 115.5(11) . . ?
C61 C42 O7 121.4(12) . . ?
C61 C42 C30 123.2(12) . . ?
C37 C43 C47 109.8(11) . . ?
C37 C43 C70 106.0(10) . . ?
C70 C43 C47 111.7(10) . . ?
C92 C43 C37 110.6(10) . . ?
C92 C43 C47 109.5(11) . . ?
C92 C43 C70 109.1(11) . . ?
C34 C44 C52 118.7(11) . . ?
C34 C44 C64 124.0(11) . . ?
C64 C44 C52 117.2(11) . . ?
C16 C45 H45A 109.5 . . ?
C16 C45 H45B 109.5 . . ?
C16 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C24 C46 C38 120.5(12) . . ?
C24 C46 H46 119.7 . . ?
C38 C46 H46 119.7 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C53 119.6(12) . . ?
C50 C48 C60 117.3(12) . . ?
C60 C48 C53 123.1(12) . . ?
C48 C50 H50 118.9 . . ?
C74 C50 C48 122.1(13) . . ?
C74 C50 H50 118.9 . . ?
C55 C51 H51 120.1 . . ?
C55 C51 C74 119.8(13) . . ?
C74 C51 H51 120.1 . . ?
C44 C52 H52 119.5 . . ?
C80 C52 C44 121.0(13) . . ?
C80 C52 H52 119.5 . . ?
C55 C53 C48 116.5(12) . . ?
O8 C53 C48 124.6(11) . . ?
O8 C53 C55 118.9(11) . . ?
O6 C55 C53 113.0(11) . . ?
C51 C55 O6 124.9(11) . . ?
C51 C55 C53 122.1(13) . . ?
N10 C56 Fe1 175.9(15) . . ?
N2 C57 H57 115.6 . . ?
N2 C57 C73 128.9(13) . . ?
C73 C57 H57 115.6 . . ?
C28 C58 C40 124.6(11) . . ?
C28 C58 C63 117.6(11) . . ?
C63 C58 C40 117.8(11) . . ?
O7 C59 H59A 109.5 . . ?
O7 C59 H59B 109.5 . . ?
O7 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N1 C60 C48 129.1(12) . . ?
N1 C60 H60 115.4 . . ?
C48 C60 H60 115.4 . . ?
C42 C61 H61 120.6 . . ?
C42 C61 C76 118.7(14) . . ?
C76 C61 H61 120.6 . . ?
C38 C63 C58 122.2(12) . . ?
C38 C63 H63 118.9 . . ?
C58 C63 H63 118.9 . . ?
N3 C64 C44 128.2(11) . . ?
N3 C64 H64 115.9 . . ?
C44 C64 H64 115.9 . . ?
C69 C65 H65 120.7 . . ?
C69 C65 C80 118.5(13) . . ?
C80 C65 H65 120.7 . . ?
O4 C66 H66A 109.5 . . ?
O4 C66 H66B 109.5 . . ?
O4 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N6 C68 Fe1 179.1(13) . . ?
O4 C69 C34 115.1(11) . . ?
O4 C69 C65 123.5(12) . . ?
C65 C69 C34 121.3(12) . . ?
C43 C70 H70A 109.5 . . ?
C43 C70 H70B 109.5 . . ?
C43 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N7 C71 Fe1 172.7(16) . . ?
C30 C73 C57 121.9(12) . . ?
C83 C73 C30 119.4(12) . . ?
C83 C73 C57 118.6(12) . . ?
C50 C74 C51 119.8(13) . . ?
C50 C74 H74 120.1 . . ?
C51 C74 H74 120.1 . . ?
C61 C76 H76 120.8 . . ?
C83 C76 C61 118.4(14) . . ?
C83 C76 H76 120.8 . . ?
N4 C77 Fe1 178.6(13) . . ?
C52 C80 C65 120.7(13) . . ?
C52 C80 H80 119.6 . . ?
C65 C80 H80 119.6 . . ?
C73 C83 H83 118.7 . . ?
C76 C83 C73 122.5(14) . . ?
C76 C83 H83 118.7 . . ?
Cu2 O8 Gd1 107.8(3) . . ?
C53 O8 Gd1 126.1(7) . . ?
C53 O8 Cu2 126.1(7) . . ?
C40 N9 Cu1 123.9(8) . . ?
C40 N9 C92 115.9(10) . . ?
C92 N9 Cu1 119.7(8) . . ?
C56 N10 Cu2 149.2(11) . 3_655 ?
C43 C92 H92A 108.4 . . ?
C43 C92 H92B 108.4 . . ?
N9 C92 C43 115.5(10) . . ?
N9 C92 H92A 108.4 . . ?
N9 C92 H92B 108.4 . . ?
H92A C92 H92B 107.5 . . ?
O3 C101 H10A 109.5 . . ?
O3 C101 H10B 109.5 . . ?
O3 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O6 C100 H10D 109.5 . . ?
O6 C100 H10E 109.5 . . ?
O6 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
N12 C104 C105 178(2) . . ?
C104 C105 H10G 109.5 . . ?
C104 C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C111 C110 H11A 109.5 . . ?
C111 C110 H11B 109.5 . . ?
C111 C110 H11C 109.5 . . ?
N15 C111 C110 174(3) . . ?
H10J C102 H10K 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
C103 C102 H10J 109.5 . . ?
C103 C102 H10K 109.5 . . ?
C103 C102 H10L 109.5 . . ?
N11 C103 C102 176(3) . . ?
N13 C106 C107 177(3) . . ?
C106 C107 H10M 109.5 . . ?
C106 C107 H10N 109.5 . . ?
C106 C107 H10O 109.5 . . ?
H10M C107 H10N 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1485727'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H74 Cu2 Fe N14 O15 Y'
_chemical_formula_weight         1455.13

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   21.0615(9)
_cell_length_b                   23.2526(9)
_cell_length_c                   26.6468(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13049.9(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    7730
_cell_measurement_theta_min      3.7990
_cell_measurement_theta_max      28.7090

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             6008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.815
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ABSPACK

_exptl_special_details           
;
CrysAlisPro 1.171.39.6a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.3127
_diffrn_reflns_number            52074
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.264
_diffrn_reflns_theta_max         29.819
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15980
_reflns_number_gt                10502
_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       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'

_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)+(0.0362P)²+33.2183P]
 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         15980
_refine_ls_number_parameters     843
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_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
Y1 Y 0.48925(2) 1.80529(2) 0.12304(2) 0.01639(9) Uani 1 1 d . . . . .
Cu2 Cu 0.36172(2) 1.71040(2) 0.12758(2) 0.01746(12) Uani 1 1 d . . . . .
Cu1 Cu 0.61989(2) 1.89726(2) 0.11492(2) 0.01583(11) Uani 1 1 d . . . . .
Fe1 Fe 0.60102(3) 2.06969(3) 0.23247(2) 0.01806(13) Uani 1 1 d . . . . .
O1 O 0.59716(13) 1.82042(11) 0.14125(9) 0.0178(6) Uani 1 1 d . . . . .
O5 O 0.44296(13) 1.72352(11) 0.09042(9) 0.0187(6) Uani 1 1 d . . . . .
O2 O 0.53643(13) 1.88233(11) 0.08181(9) 0.0181(6) Uani 1 1 d . . . . .
N3 N 0.63867(17) 1.96101(14) 0.06750(12) 0.0195(7) Uani 1 1 d . . . . .
O3 O 0.55395(14) 1.71557(11) 0.15362(10) 0.0211(6) Uani 1 1 d . . . . .
O4 O 0.43360(14) 1.83694(12) 0.04481(9) 0.0216(6) Uani 1 1 d . . . . .
O7 O 0.54615(14) 1.76341(12) 0.04783(10) 0.0226(6) Uani 1 1 d . . . . .
N8 N 0.59221(17) 1.95513(15) 0.17553(12) 0.0219(8) Uani 1 1 d . . . . .
C16 C 0.2339(2) 1.62215(18) 0.11779(14) 0.0218(9) Uani 1 1 d . . . . .
N1 N 0.27444(16) 1.71509(15) 0.15611(11) 0.0189(7) Uani 1 1 d . . . . .
O6 O 0.42432(13) 1.89534(11) 0.14802(10) 0.0190(6) Uani 1 1 d . . . . .
C24 C 0.6159(2) 1.72547(18) 0.16840(14) 0.0198(9) Uani 1 1 d . . . . .
C25 C 0.2359(2) 1.66266(18) 0.16294(14) 0.0242(10) Uani 1 1 d . . . . .
H25A H 0.1919 1.6743 0.1712 0.029 Uiso 1 1 calc R U . . .
H25B H 0.2529 1.6412 0.1921 0.029 Uiso 1 1 calc R U . . .
C27 C 0.59655(19) 1.99888(19) 0.19550(14) 0.0191(9) Uani 1 1 d . . . . .
C28 C 0.6381(2) 1.78167(16) 0.16016(13) 0.0165(8) Uani 1 1 d . . . . .
N2 N 0.34706(17) 1.63790(14) 0.08991(13) 0.0229(8) Uani 1 1 d . . . . .
C30 C 0.4600(2) 1.69926(18) 0.04660(14) 0.0200(9) Uani 1 1 d . . . . .
C31 C 0.2994(2) 1.59640(18) 0.10884(16) 0.0255(10) Uani 1 1 d . . . . .
H31A H 0.3151 1.5798 0.1407 0.031 Uiso 1 1 calc R U . . .
H31B H 0.2954 1.5646 0.0844 0.031 Uiso 1 1 calc R U . . .
N6 N 0.7463(2) 2.05283(16) 0.24284(13) 0.0289(9) Uani 1 1 d . . . . .
C34 C 0.52184(19) 1.89696(17) 0.03446(13) 0.0173(8) Uani 1 1 d . . . . .
C36 C 0.6194(2) 2.11679(18) 0.17386(15) 0.0198(9) Uani 1 1 d . . . . .
C37 C 0.6862(2) 2.00467(17) 0.08103(15) 0.0207(9) Uani 1 1 d . . . . .
H37A H 0.6694 2.0279 0.1092 0.025 Uiso 1 1 calc R U . . .
H37B H 0.6923 2.0307 0.0520 0.025 Uiso 1 1 calc R U . . .
C38 C 0.7180(2) 1.69637(19) 0.20058(15) 0.0237(9) Uani 1 1 d . . . . .
H38 H 0.7448 1.6676 0.2144 0.028 Uiso 1 1 calc R U . . .
C40 C 0.73060(19) 1.84957(17) 0.16414(14) 0.0194(9) Uani 1 1 d . . . . .
H40 H 0.7725 1.8537 0.1768 0.023 Uiso 1 1 calc R U . . .
C41 C 0.1892(2) 1.5731(2) 0.13121(17) 0.0317(11) Uani 1 1 d . . . . .
H41A H 0.2059 1.5523 0.1603 0.048 Uiso 1 1 calc R U . . .
H41B H 0.1857 1.5467 0.1027 0.048 Uiso 1 1 calc R U . . .
H41C H 0.1472 1.5886 0.1393 0.048 Uiso 1 1 calc R U . . .
C42 C 0.5138(2) 1.72086(19) 0.02166(15) 0.0226(9) Uani 1 1 d . . . . .
C43 C 0.7503(2) 1.98034(18) 0.09619(15) 0.0215(9) Uani 1 1 d . . . . .
C44 C 0.5577(2) 1.93529(18) 0.00555(14) 0.0220(9) Uani 1 1 d . . . . .
C45 C 0.2093(2) 1.6536(2) 0.07057(15) 0.0296(11) Uani 1 1 d . . . . .
H45A H 0.2090 1.6269 0.0421 0.044 Uiso 1 1 calc R U . . .
H45B H 0.2372 1.6862 0.0630 0.044 Uiso 1 1 calc R U . . .
H45C H 0.1661 1.6676 0.0767 0.044 Uiso 1 1 calc R U . . .
C46 C 0.6550(2) 1.68367(18) 0.18880(14) 0.0239(10) Uani 1 1 d . . . . .
H46 H 0.6389 1.6461 0.1948 0.029 Uiso 1 1 calc R U . . .
C47 C 0.7775(2) 1.94178(19) 0.05449(16) 0.0284(10) Uani 1 1 d . . . . .
H47A H 0.7497 1.9084 0.0497 0.043 Uiso 1 1 calc R U . . .
H47B H 0.8200 1.9287 0.0640 0.043 Uiso 1 1 calc R U . . .
H47C H 0.7800 1.9637 0.0231 0.043 Uiso 1 1 calc R U . . .
C48 C 0.2815(2) 1.81668(18) 0.18115(14) 0.0199(9) Uani 1 1 d . . . . .
C50 C 0.2451(2) 1.85973(19) 0.20431(15) 0.0254(10) Uani 1 1 d . . . . .
H50 H 0.2035 1.8510 0.2160 0.031 Uiso 1 1 calc R U . . .
C51 C 0.3292(2) 1.92788(18) 0.19246(14) 0.0223(9) Uani 1 1 d . . . . .
H51 H 0.3456 1.9657 0.1965 0.027 Uiso 1 1 calc R U . . .
C52 C 0.5401(2) 1.9460(2) -0.04479(15) 0.0295(11) Uani 1 1 d . . . . .
H52 H 0.5643 1.9722 -0.0643 0.035 Uiso 1 1 calc R U . . .
C53 C 0.34306(19) 1.82933(17) 0.16405(13) 0.0172(8) Uani 1 1 d . . . . .
N5 N 0.63033(19) 2.14636(16) 0.14021(13) 0.0283(9) Uani 1 1 d . . . . .
C55 C 0.36515(19) 1.88621(18) 0.16882(14) 0.0185(9) Uani 1 1 d . . . . .
C56 C 0.6038(2) 2.13802(19) 0.27360(15) 0.0224(9) Uani 1 1 d . . . . .
C57 C 0.3751(2) 1.6245(2) 0.04871(16) 0.0281(10) Uani 1 1 d . . . . .
H57 H 0.3598 1.5910 0.0323 0.034 Uiso 1 1 calc R U . . .
C58 C 0.7017(2) 1.79395(17) 0.17146(13) 0.0183(9) Uani 1 1 d . . . . .
C59 C 0.6056(2) 1.7809(2) 0.02626(16) 0.0290(10) Uani 1 1 d . . . . .
H59A H 0.6309 1.7467 0.0182 0.043 Uiso 1 1 calc R U . . .
H59B H 0.6287 1.8048 0.0503 0.043 Uiso 1 1 calc R U . . .
H59C H 0.5976 1.8029 -0.0044 0.043 Uiso 1 1 calc R U . . .
C60 C 0.2522(2) 1.76044(19) 0.17697(14) 0.0221(9) Uani 1 1 d . . . . .
H60 H 0.2113 1.7568 0.1916 0.027 Uiso 1 1 calc R U . . .
C61 C 0.5317(2) 1.7008(2) -0.02484(16) 0.0299(11) Uani 1 1 d . . . . .
H61 H 0.5678 1.7166 -0.0412 0.036 Uiso 1 1 calc R U . . .
C63 C 0.7409(2) 1.75065(19) 0.19208(14) 0.0230(9) Uani 1 1 d . . . . .
H63 H 0.7838 1.7593 0.2001 0.028 Uiso 1 1 calc R U . . .
C64 C 0.6105(2) 1.96796(19) 0.02504(15) 0.0233(9) Uani 1 1 d . . . . .
H64 H 0.6261 1.9980 0.0042 0.028 Uiso 1 1 calc R U . . .
C65 C 0.4514(2) 1.88280(19) -0.03702(14) 0.0255(10) Uani 1 1 d . . . . .
H65 H 0.4148 1.8651 -0.0511 0.031 Uiso 1 1 calc R U . . .
C66 C 0.3730(2) 1.8166(2) 0.02600(16) 0.0306(11) Uani 1 1 d . . . . .
H66A H 0.3466 1.8496 0.0165 0.046 Uiso 1 1 calc R U . . .
H66B H 0.3515 1.7944 0.0522 0.046 Uiso 1 1 calc R U . . .
H66C H 0.3800 1.7921 -0.0034 0.046 Uiso 1 1 calc R U . . .
C68 C 0.6921(2) 2.05883(17) 0.24005(14) 0.0205(9) Uani 1 1 d . . . . .
C69 C 0.4677(2) 1.87239(18) 0.01270(14) 0.0204(9) Uani 1 1 d . . . . .
C70 C 0.7940(2) 2.03162(19) 0.10542(17) 0.0286(10) Uani 1 1 d . . . . .
H70A H 0.7763 2.0557 0.1321 0.043 Uiso 1 1 calc R U . . .
H70B H 0.7978 2.0543 0.0745 0.043 Uiso 1 1 calc R U . . .
H70C H 0.8361 2.0178 0.1155 0.043 Uiso 1 1 calc R U . . .
C71 C 0.5848(3) 2.0235(2) 0.29192(17) 0.0400(13) Uani 1 1 d . . . . .
C73 C 0.4265(2) 1.65388(19) 0.02438(16) 0.0265(10) Uani 1 1 d . . . . .
C74 C 0.2689(2) 1.9143(2) 0.21030(15) 0.0274(10) Uani 1 1 d . . . . .
H74 H 0.2441 1.9428 0.2266 0.033 Uiso 1 1 calc R U . . .
C76 C 0.4969(2) 1.6571(2) -0.04777(18) 0.0392(13) Uani 1 1 d . . . . .
H76 H 0.5082 1.6441 -0.0804 0.047 Uiso 1 1 calc R U . . .
C77 C 0.5107(2) 2.0797(2) 0.22050(15) 0.0258(10) Uani 1 1 d . . . . .
C80 C 0.4888(2) 1.9193(2) -0.06599(15) 0.0327(11) Uani 1 1 d . . . . .
H80 H 0.4788 1.9256 -0.1003 0.039 Uiso 1 1 calc R U . . .
C83 C 0.4462(2) 1.6330(2) -0.02300(17) 0.0373(12) Uani 1 1 d . . . . .
H83 H 0.4241 1.6018 -0.0379 0.045 Uiso 1 1 calc R U . . .
N7 N 0.5759(3) 1.9953(3) 0.32590(19) 0.085(2) Uani 1 1 d . . . . .
N4 N 0.4571(2) 2.0846(2) 0.21328(16) 0.0460(12) Uani 1 1 d . . . . .
O8 O 0.38198(13) 1.79105(11) 0.14307(10) 0.0180(6) Uani 1 1 d . . . . .
N9 N 0.70726(16) 1.89389(15) 0.14292(12) 0.0193(7) Uani 1 1 d . . . . .
N10 N 0.60400(19) 2.17648(18) 0.30058(14) 0.0346(10) Uani 1 1 d . . . . .
C92 C 0.7458(2) 1.94680(18) 0.14537(15) 0.0227(9) Uani 1 1 d . . . . .
H92A H 0.7893 1.9364 0.1562 0.027 Uiso 1 1 calc R U . . .
H92B H 0.7276 1.9723 0.1714 0.027 Uiso 1 1 calc R U . . .
C101 C 0.5351(2) 1.65580(18) 0.15422(17) 0.0306(11) Uani 1 1 d . . . . .
H10A H 0.5645 1.6333 0.1335 0.046 Uiso 1 1 calc R U . . .
H10B H 0.4920 1.6522 0.1408 0.046 Uiso 1 1 calc R U . . .
H10C H 0.5361 1.6414 0.1888 0.046 Uiso 1 1 calc R U . . .
C100 C 0.4460(2) 1.95401(18) 0.15103(19) 0.0333(11) Uani 1 1 d . . . . .
H10D H 0.4124 1.9798 0.1391 0.050 Uiso 1 1 calc R U . . .
H10E H 0.4839 1.9588 0.1301 0.050 Uiso 1 1 calc R U . . .
H10F H 0.4564 1.9633 0.1859 0.050 Uiso 1 1 calc R U . . .
N12 N 0.2829(3) 1.7833(2) 0.45541(18) 0.0534(13) Uani 1 1 d . . . . .
C104 C 0.2643(2) 1.7386(3) 0.44500(17) 0.0364(12) Uani 1 1 d . . . . .
C105 C 0.2419(3) 1.6811(2) 0.43235(18) 0.0418(13) Uani 1 1 d . . . . .
H10G H 0.2743 1.6611 0.4125 0.063 Uiso 1 1 calc R U . . .
H10H H 0.2026 1.6840 0.4128 0.063 Uiso 1 1 calc R U . . .
H10I H 0.2337 1.6595 0.4633 0.063 Uiso 1 1 calc R U . . .
C110 C 0.5161(3) 1.5181(3) 0.0830(2) 0.0527(15) Uani 1 1 d . . . . .
H11A H 0.4973 1.5556 0.0909 0.079 Uiso 1 1 calc R U . . .
H11B H 0.5412 1.5047 0.1117 0.079 Uiso 1 1 calc R U . . .
H11C H 0.4823 1.4903 0.0759 0.079 Uiso 1 1 calc R U . . .
C111 C 0.5575(3) 1.5236(3) 0.0388(2) 0.0517(16) Uani 1 1 d . . . . .
N14 N 0.5891(3) 1.5258(3) 0.0041(2) 0.0764(19) Uani 1 1 d . . . . .
C102 C 0.6723(3) 1.5836(3) -0.0933(2) 0.0560(17) Uani 1 1 d . . . . .
H10J H 0.6357 1.5755 -0.0718 0.084 Uiso 1 1 calc R U . . .
H10K H 0.6706 1.5591 -0.1232 0.084 Uiso 1 1 calc R U . . .
H10L H 0.6715 1.6241 -0.1035 0.084 Uiso 1 1 calc R U . . .
C103 C 0.7304(3) 1.5719(2) -0.06581(19) 0.0478(15) Uani 1 1 d . . . . .
N11 N 0.7758(3) 1.5627(2) -0.04465(19) 0.0705(17) Uani 1 1 d . . . . .
C106 C 0.5789(5) 1.7449(4) -0.1546(4) 0.084(3) Uani 1 1 d . . . . .
C107 C 0.5391(4) 1.7769(4) -0.1871(3) 0.096(3) Uani 1 1 d . . . . .
H10M H 0.5026 1.7915 -0.1682 0.143 Uiso 1 1 calc R U . . .
H10N H 0.5242 1.7520 -0.2143 0.143 Uiso 1 1 calc R U . . .
H10O H 0.5630 1.8092 -0.2012 0.143 Uiso 1 1 calc R U . . .
N13 N 0.6180(11) 1.7247(9) -0.1240(10) 0.089(7) Uani 0.75(6) 1 d . . P . .
N13' N 0.596(2) 1.705(2) -0.1422(14) 0.060(11) Uani 0.25(6) 1 d . U P . .
O1W O 0.49266(14) 1.81160(12) 0.20866(10) 0.0231(7) Uani 1 1 d . . . . .
H1 H 0.4605 1.8082 0.2277 0.032(14) Uiso 1 1 d R . . . .
H2 H 0.5199 1.8320 0.2241 0.056(18) Uiso 1 1 d R . . . .
O2W O 0.37501(18) 2.03029(17) 0.28494(14) 0.0508(10) Uani 1 1 d . . . . .
H2A H 0.3983 2.0438 0.2617 0.046(17) Uiso 1 1 d R . . . .
H2B H 0.3403 2.0348 0.2691 0.10(3) Uiso 1 1 d R . . . .
O3W O 0.4009(2) 1.76543(19) 0.36996(14) 0.0642(13) Uani 1 1 d . . . . .
H3A H 0.3852 1.7876 0.3921 0.40(12) Uiso 1 1 d R . . . .
H3B H 0.3811 1.7347 0.3772 0.12(3) Uiso 1 1 d R . . . .
O4W O 0.5278(3) 1.6063(3) -0.1616(2) 0.121(2) Uani 1 1 d . . . . .
H4A H 0.4884 1.6093 -0.1683 0.146 Uiso 1 1 d R U . . .
H4B H 0.5401 1.5715 -0.1608 0.146 Uiso 1 1 d R U . . .
O5W O 0.58841(16) 1.86377(16) 0.25598(12) 0.0424(9) Uani 1 1 d . . . . .
H5A H 0.5967 1.8950 0.2407 0.051 Uiso 1 1 d R U . . .
H5B H 0.5770 1.8713 0.2859 0.051 Uiso 1 1 d R U . . .
O6WA O 0.4009(4) 1.9099(4) 0.3090(3) 0.039(2) Uani 0.511(11) 1 d . . P A 1
O7WA O 0.3963(3) 1.7874(3) 0.2679(2) 0.029(2) Uani 0.511(11) 1 d . . P A 1
O6WB O 0.4304(5) 1.9410(4) 0.3173(3) 0.045(2) Uani 0.489(11) 1 d . . P A 2
O7WB O 0.4043(3) 1.8304(4) 0.2833(2) 0.034(3) Uani 0.489(11) 1 d . . P A 2


_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
Y1 O1W 2.287(3) . ?
Y1 O5 2.307(3) . ?
Y1 O2 2.325(3) . ?
Y1 O8 2.345(3) . ?
Y1 O1 2.350(3) . ?
Y1 O4 2.502(3) . ?
Y1 O7 2.530(3) . ?
Y1 O6 2.588(3) . ?
Y1 O3 2.621(3) . ?
Y1 Cu2 3.4781(6) . ?
Y1 Cu1 3.4915(6) . ?
Cu2 O8 1.967(3) . ?
Cu2 N2 1.986(3) . ?
Cu2 N1 1.992(3) . ?
Cu2 O5 2.000(3) . ?
Cu2 N10 2.193(4) 4_645 ?
Cu1 O1 1.978(3) . ?
Cu1 N9 1.987(3) . ?
Cu1 N3 1.988(3) . ?
Cu1 O2 1.997(3) . ?
Cu1 N8 2.182(3) . ?
Fe1 C27 1.921(4) . ?
Fe1 C56 1.931(4) . ?
Fe1 C77 1.943(5) . ?
Fe1 C71 1.944(5) . ?
Fe1 C68 1.946(5) . ?
Fe1 C36 1.947(4) . ?
O1 C28 1.345(5) . ?
O5 C30 1.345(5) . ?
O2 C34 1.342(4) . ?
N3 C64 1.288(5) . ?
N3 C37 1.470(5) . ?
O3 C24 1.382(5) . ?
O3 C101 1.446(5) . ?
O4 C69 1.388(5) . ?
O4 C66 1.451(5) . ?
O7 C42 1.389(5) . ?
O7 C59 1.435(5) . ?
N8 C27 1.152(5) . ?
C16 C41 1.522(6) . ?
C16 C31 1.523(6) . ?
C16 C25 1.529(6) . ?
C16 C45 1.544(6) . ?
N1 C60 1.281(5) . ?
N1 C25 1.475(5) . ?
O6 C55 1.380(5) . ?
O6 C100 1.441(5) . ?
C24 C46 1.386(6) . ?
C24 C28 1.405(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C28 C58 1.402(6) . ?
N2 C57 1.284(5) . ?
N2 C31 1.481(5) . ?
C30 C73 1.400(6) . ?
C30 C42 1.408(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
N6 C68 1.152(6) . ?
C34 C44 1.400(6) . ?
C34 C69 1.401(6) . ?
C36 N5 1.153(5) . ?
C37 C43 1.520(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C63 1.371(6) . ?
C38 C46 1.394(6) . ?
C38 H38 0.9500 . ?
C40 N9 1.274(5) . ?
C40 C58 1.443(6) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C61 1.377(6) . ?
C43 C70 1.527(6) . ?
C43 C92 1.528(6) . ?
C43 C47 1.538(6) . ?
C44 C52 1.414(6) . ?
C44 C64 1.443(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.404(6) . ?
C48 C53 1.405(6) . ?
C48 C60 1.450(6) . ?
C50 C74 1.373(6) . ?
C50 H50 0.9500 . ?
C51 C55 1.381(6) . ?
C51 C74 1.393(6) . ?
C51 H51 0.9500 . ?
C52 C80 1.368(6) . ?
C52 H52 0.9500 . ?
C53 O8 1.333(5) . ?
C53 C55 1.408(6) . ?
C56 N10 1.148(5) . ?
C57 C73 1.435(6) . ?
C57 H57 0.9500 . ?
C58 C63 1.414(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 0.9500 . ?
C61 C76 1.393(6) . ?
C61 H61 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C69 1.390(5) . ?
C65 C80 1.392(6) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N7 1.134(6) . ?
C73 C83 1.415(6) . ?
C74 H74 0.9500 . ?
C76 C83 1.375(7) . ?
C76 H76 0.9500 . ?
C77 N4 1.150(6) . ?
C80 H80 0.9500 . ?
C83 H83 0.9500 . ?
N9 C92 1.476(5) . ?
N10 Cu2 2.193(4) 4_655 ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
N12 C104 1.146(7) . ?
C104 C105 1.458(8) . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C110 C111 1.470(8) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 N14 1.141(7) . ?
C102 C103 1.451(8) . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C102 H10L 0.9800 . ?
C103 N11 1.130(8) . ?
C106 N13' 1.06(4) . ?
C106 N13 1.25(3) . ?
C106 C107 1.416(12) . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
N13 N13' 0.82(3) . ?
O1W H1 0.8501 . ?
O1W H2 0.8500 . ?
O2W H2A 0.8501 . ?
O2W H2B 0.8499 . ?
O3W H3A 0.8502 . ?
O3W H3B 0.8499 . ?
O4W H4A 0.8500 . ?
O4W H4B 0.8501 . ?
O5W H5A 0.8501 . ?
O5W H5B 0.8501 . ?

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
O1W Y1 O5 116.23(10) . . ?
O1W Y1 O2 114.11(10) . . ?
O5 Y1 O2 129.63(9) . . ?
O1W Y1 O8 79.18(10) . . ?
O5 Y1 O8 64.04(9) . . ?
O2 Y1 O8 128.92(10) . . ?
O1W Y1 O1 75.77(10) . . ?
O5 Y1 O1 127.58(10) . . ?
O2 Y1 O1 64.46(9) . . ?
O8 Y1 O1 154.93(9) . . ?
O1W Y1 O4 145.77(10) . . ?
O5 Y1 O4 74.37(9) . . ?
O2 Y1 O4 65.15(9) . . ?
O8 Y1 O4 77.28(9) . . ?
O1 Y1 O4 125.51(9) . . ?
O1W Y1 O7 143.13(10) . . ?
O5 Y1 O7 65.45(9) . . ?
O2 Y1 O7 73.72(9) . . ?
O8 Y1 O7 125.62(9) . . ?
O1 Y1 O7 76.30(9) . . ?
O4 Y1 O7 71.04(9) . . ?
O1W Y1 O6 73.03(9) . . ?
O5 Y1 O6 122.71(9) . . ?
O2 Y1 O6 73.97(9) . . ?
O8 Y1 O6 63.03(9) . . ?
O1 Y1 O6 109.68(9) . . ?
O4 Y1 O6 74.26(9) . . ?
O7 Y1 O6 139.94(9) . . ?
O1W Y1 O3 74.02(9) . . ?
O5 Y1 O3 71.39(9) . . ?
O2 Y1 O3 122.54(9) . . ?
O8 Y1 O3 108.53(9) . . ?
O1 Y1 O3 63.41(9) . . ?
O4 Y1 O3 137.44(9) . . ?
O7 Y1 O3 72.17(9) . . ?
O6 Y1 O3 146.99(8) . . ?
O1W Y1 Cu2 91.74(8) . . ?
O5 Y1 Cu2 33.26(7) . . ?
O2 Y1 Cu2 146.66(7) . . ?
O8 Y1 Cu2 32.70(6) . . ?
O1 Y1 Cu2 146.57(6) . . ?
O4 Y1 Cu2 81.60(6) . . ?
O7 Y1 Cu2 98.58(7) . . ?
O6 Y1 Cu2 95.52(6) . . ?
O3 Y1 Cu2 83.45(6) . . ?
O1W Y1 Cu1 89.87(8) . . ?
O5 Y1 Cu1 144.55(7) . . ?
O2 Y1 Cu1 33.05(7) . . ?
O8 Y1 Cu1 149.29(7) . . ?
O1 Y1 Cu1 32.77(6) . . ?
O4 Y1 Cu1 97.89(6) . . ?
O7 Y1 Cu1 79.24(7) . . ?
O6 Y1 Cu1 86.37(6) . . ?
O3 Y1 Cu1 95.57(6) . . ?
Cu2 Y1 Cu1 177.806(17) . . ?
O8 Cu2 N2 161.63(13) . . ?
O8 Cu2 N1 93.89(13) . . ?
N2 Cu2 N1 95.50(15) . . ?
O8 Cu2 O5 76.87(11) . . ?
N2 Cu2 O5 90.71(13) . . ?
N1 Cu2 O5 165.89(12) . . ?
O8 Cu2 N10 95.06(13) . 4_645 ?
N2 Cu2 N10 100.78(15) . 4_645 ?
N1 Cu2 N10 89.45(14) . 4_645 ?
O5 Cu2 N10 101.85(13) . 4_645 ?
O8 Cu2 Y1 40.10(8) . . ?
N2 Cu2 Y1 129.86(11) . . ?
N1 Cu2 Y1 133.72(10) . . ?
O5 Cu2 Y1 39.23(7) . . ?
N10 Cu2 Y1 90.24(10) 4_645 . ?
O1 Cu1 N9 93.17(13) . . ?
O1 Cu1 N3 161.30(12) . . ?
N9 Cu1 N3 94.81(14) . . ?
O1 Cu1 O2 77.68(11) . . ?
N9 Cu1 O2 166.91(13) . . ?
N3 Cu1 O2 91.37(13) . . ?
O1 Cu1 N8 103.29(12) . . ?
N9 Cu1 N8 89.64(13) . . ?
N3 Cu1 N8 93.66(13) . . ?
O2 Cu1 N8 101.48(12) . . ?
O1 Cu1 Y1 40.02(8) . . ?
N9 Cu1 Y1 133.02(10) . . ?
N3 Cu1 Y1 130.77(10) . . ?
O2 Cu1 Y1 39.41(7) . . ?
N8 Cu1 Y1 96.97(9) . . ?
C27 Fe1 C56 176.15(17) . . ?
C27 Fe1 C77 88.29(18) . . ?
C56 Fe1 C77 91.43(18) . . ?
C27 Fe1 C71 86.32(19) . . ?
C56 Fe1 C71 89.9(2) . . ?
C77 Fe1 C71 91.6(2) . . ?
C27 Fe1 C68 89.45(17) . . ?
C56 Fe1 C68 91.00(17) . . ?
C77 Fe1 C68 176.47(16) . . ?
C71 Fe1 C68 91.0(2) . . ?
C27 Fe1 C36 94.63(16) . . ?
C56 Fe1 C36 89.21(17) . . ?
C77 Fe1 C36 89.79(18) . . ?
C71 Fe1 C36 178.4(2) . . ?
C68 Fe1 C36 87.70(17) . . ?
C28 O1 Cu1 125.7(2) . . ?
C28 O1 Y1 126.6(2) . . ?
Cu1 O1 Y1 107.22(11) . . ?
C30 O5 Cu2 126.4(3) . . ?
C30 O5 Y1 124.1(2) . . ?
Cu2 O5 Y1 107.51(11) . . ?
C34 O2 Cu1 124.9(2) . . ?
C34 O2 Y1 122.8(2) . . ?
Cu1 O2 Y1 107.54(11) . . ?
C64 N3 C37 116.3(3) . . ?
C64 N3 Cu1 124.1(3) . . ?
C37 N3 Cu1 119.6(3) . . ?
C24 O3 C101 114.6(3) . . ?
C24 O3 Y1 116.5(2) . . ?
C101 O3 Y1 128.8(3) . . ?
C69 O4 C66 115.8(3) . . ?
C69 O4 Y1 116.5(2) . . ?
C66 O4 Y1 127.2(2) . . ?
C42 O7 C59 115.3(3) . . ?
C42 O7 Y1 116.1(2) . . ?
C59 O7 Y1 128.4(2) . . ?
C27 N8 Cu1 150.0(3) . . ?
C41 C16 C31 107.6(4) . . ?
C41 C16 C25 107.1(3) . . ?
C31 C16 C25 109.9(3) . . ?
C41 C16 C45 109.8(3) . . ?
C31 C16 C45 111.2(4) . . ?
C25 C16 C45 111.1(4) . . ?
C60 N1 C25 115.2(3) . . ?
C60 N1 Cu2 123.2(3) . . ?
C25 N1 Cu2 120.6(3) . . ?
C55 O6 C100 114.2(3) . . ?
C55 O6 Y1 117.1(2) . . ?
C100 O6 Y1 127.8(3) . . ?
O3 C24 C46 123.8(4) . . ?
O3 C24 C28 115.1(4) . . ?
C46 C24 C28 121.0(4) . . ?
N1 C25 C16 115.3(3) . . ?
N1 C25 H25A 108.4 . . ?
C16 C25 H25A 108.4 . . ?
N1 C25 H25B 108.4 . . ?
C16 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
N8 C27 Fe1 176.3(4) . . ?
O1 C28 C58 123.8(4) . . ?
O1 C28 C24 117.9(4) . . ?
C58 C28 C24 118.3(4) . . ?
C57 N2 C31 116.4(4) . . ?
C57 N2 Cu2 124.5(3) . . ?
C31 N2 Cu2 119.1(3) . . ?
O5 C30 C73 123.3(4) . . ?
O5 C30 C42 118.3(4) . . ?
C73 C30 C42 118.4(4) . . ?
N2 C31 C16 114.3(3) . . ?
N2 C31 H31A 108.7 . . ?
C16 C31 H31A 108.7 . . ?
N2 C31 H31B 108.7 . . ?
C16 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
O2 C34 C44 123.7(4) . . ?
O2 C34 C69 118.2(3) . . ?
C44 C34 C69 118.1(3) . . ?
N5 C36 Fe1 177.6(4) . . ?
N3 C37 C43 114.4(3) . . ?
N3 C37 H37A 108.7 . . ?
C43 C37 H37A 108.7 . . ?
N3 C37 H37B 108.7 . . ?
C43 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C63 C38 C46 119.6(4) . . ?
C63 C38 H38 120.2 . . ?
C46 C38 H38 120.2 . . ?
N9 C40 C58 128.5(4) . . ?
N9 C40 H40 115.8 . . ?
C58 C40 H40 115.8 . . ?
C16 C41 H41A 109.5 . . ?
C16 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C16 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C61 C42 O7 124.0(4) . . ?
C61 C42 C30 121.6(4) . . ?
O7 C42 C30 114.3(3) . . ?
C37 C43 C70 106.8(3) . . ?
C37 C43 C92 111.3(3) . . ?
C70 C43 C92 107.3(3) . . ?
C37 C43 C47 110.8(3) . . ?
C70 C43 C47 110.3(3) . . ?
C92 C43 C47 110.2(4) . . ?
C34 C44 C52 119.5(4) . . ?
C34 C44 C64 123.6(3) . . ?
C52 C44 C64 116.8(4) . . ?
C16 C45 H45A 109.5 . . ?
C16 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C16 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C24 C46 C38 120.4(4) . . ?
C24 C46 H46 119.8 . . ?
C38 C46 H46 119.8 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C53 119.8(4) . . ?
C50 C48 C60 116.4(4) . . ?
C53 C48 C60 123.8(4) . . ?
C74 C50 C48 120.7(4) . . ?
C74 C50 H50 119.7 . . ?
C48 C50 H50 119.7 . . ?
C55 C51 C74 119.8(4) . . ?
C55 C51 H51 120.1 . . ?
C74 C51 H51 120.1 . . ?
C80 C52 C44 121.3(4) . . ?
C80 C52 H52 119.4 . . ?
C44 C52 H52 119.4 . . ?
O8 C53 C48 124.3(4) . . ?
O8 C53 C55 117.5(4) . . ?
C48 C53 C55 118.2(4) . . ?
O6 C55 C51 124.7(4) . . ?
O6 C55 C53 114.0(4) . . ?
C51 C55 C53 121.3(4) . . ?
N10 C56 Fe1 175.5(4) . . ?
N2 C57 C73 128.2(4) . . ?
N2 C57 H57 115.9 . . ?
C73 C57 H57 115.9 . . ?
C28 C58 C63 119.8(4) . . ?
C28 C58 C40 123.8(4) . . ?
C63 C58 C40 116.3(4) . . ?
O7 C59 H59A 109.5 . . ?
O7 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O7 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N1 C60 C48 128.4(4) . . ?
N1 C60 H60 115.8 . . ?
C48 C60 H60 115.8 . . ?
C42 C61 C76 119.9(4) . . ?
C42 C61 H61 120.1 . . ?
C76 C61 H61 120.1 . . ?
C38 C63 C58 120.9(4) . . ?
C38 C63 H63 119.6 . . ?
C58 C63 H63 119.6 . . ?
N3 C64 C44 127.3(4) . . ?
N3 C64 H64 116.4 . . ?
C44 C64 H64 116.4 . . ?
C69 C65 C80 119.6(4) . . ?
C69 C65 H65 120.2 . . ?
C80 C65 H65 120.2 . . ?
O4 C66 H66A 109.5 . . ?
O4 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O4 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N6 C68 Fe1 177.7(4) . . ?
O4 C69 C65 124.3(4) . . ?
O4 C69 C34 114.1(3) . . ?
C65 C69 C34 121.6(4) . . ?
C43 C70 H70A 109.5 . . ?
C43 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C43 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N7 C71 Fe1 178.1(5) . . ?
C30 C73 C83 119.2(4) . . ?
C30 C73 C57 123.2(4) . . ?
C83 C73 C57 117.5(4) . . ?
C50 C74 C51 120.2(4) . . ?
C50 C74 H74 119.9 . . ?
C51 C74 H74 119.9 . . ?
C83 C76 C61 119.7(4) . . ?
C83 C76 H76 120.2 . . ?
C61 C76 H76 120.2 . . ?
N4 C77 Fe1 178.9(5) . . ?
C52 C80 C65 119.7(4) . . ?
C52 C80 H80 120.2 . . ?
C65 C80 H80 120.2 . . ?
C76 C83 C73 121.1(4) . . ?
C76 C83 H83 119.4 . . ?
C73 C83 H83 119.4 . . ?
C53 O8 Cu2 126.2(2) . . ?
C53 O8 Y1 126.4(2) . . ?
Cu2 O8 Y1 107.20(12) . . ?
C40 N9 C92 116.2(3) . . ?
C40 N9 Cu1 123.8(3) . . ?
C92 N9 Cu1 119.6(3) . . ?
C56 N10 Cu2 145.9(3) . 4_655 ?
N9 C92 C43 114.9(3) . . ?
N9 C92 H92A 108.5 . . ?
C43 C92 H92A 108.5 . . ?
N9 C92 H92B 108.5 . . ?
C43 C92 H92B 108.5 . . ?
H92A C92 H92B 107.5 . . ?
O3 C101 H10A 109.5 . . ?
O3 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
O3 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O6 C100 H10D 109.5 . . ?
O6 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
O6 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
N12 C104 C105 178.7(6) . . ?
C104 C105 H10G 109.5 . . ?
C104 C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C111 C110 H11A 109.5 . . ?
C111 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C111 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N14 C111 C110 177.5(7) . . ?
C103 C102 H10J 109.5 . . ?
C103 C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
C103 C102 H10L 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
N11 C103 C102 179.6(8) . . ?
N13' C106 N13 41(2) . . ?
N13' C106 C107 149(3) . . ?
N13 C106 C107 170.4(16) . . ?
C106 C107 H10M 109.5 . . ?
C106 C107 H10N 109.5 . . ?
H10M C107 H10N 109.5 . . ?
C106 C107 H10O 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
N13' N13 C106 57(3) . . ?
N13 N13' C106 83(5) . . ?
Y1 O1W H1 124.3 . . ?
Y1 O1W H2 122.8 . . ?
H1 O1W H2 107.5 . . ?
H2A O2W H2B 95.0 . . ?
H3A O3W H3B 99.3 . . ?
H4A O4W H4B 112.4 . . ?
H5A O5W H5B 109.2 . . ?

_refine_diff_density_max         0.921
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.108

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1485728'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;

_audit_creation_date             2016-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H48 Cu2 Dy Fe N10 O9, 5(O), 1.5(C2 H3 N)'
_chemical_formula_sum            'C53 H65.50 Cu2 Dy Fe N12.50 O12.50'
_chemical_formula_weight         1423.10
_chemical_melting_point          ?
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.085(4)
_cell_length_b                   23.379(5)
_cell_length_c                   26.922(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13271(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    45371
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       strip
_exptl_crystal_F_000             5768
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            108786
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.010
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8763
_reflns_number_total             14974
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         14974
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0758
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0751P)²+20.3466P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1842
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N13-C106
 1.13 with sigma of 0.01
 C106-C107
 1.45 with sigma of 0.01
 N13-C107
 2.58 with sigma of 0.01
 N12-C104
 1.13 with sigma of 0.01
 C104-C105
 1.45 with sigma of 0.01
 N12-C105
 2.58 with sigma of 0.01
 N11-C103
 1.13 with sigma of 0.01
 C103-C14
 1.45 with sigma of 0.01
 N11-C14
 2.58 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C107) \\sim Ueq, Uanis(O7WA) \\sim Ueq, Uanis(N12) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O6WA)=1-FVAR(1)
 Sof(O6W)=FVAR(1)
 Sof(O7WA)=0.5*(1-FVAR(3))
 Sof(O7W)=0.5*FVAR(3)
 Fixed Sof: C103(0.5) N11(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) N12(0.5)
 C105(0.5) H10G(0.5) H10H(0.5) H10I(0.5) O3W(0.5) N13(0.5) C106(0.5) C107(0.5)
 H10J(0.5) H10K(0.5) H10L(0.5) C104(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C31(H31A,H31B), C37(H37A,H37B), C92(H92A,H92B)
5.b Me refined with riding coordinates:
 C41(H41A,H41B,H41C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C70(H70A,H70B,
 H70C), C14(H14A,H14B,H14C), C105(H10G,H10H,H10I), C107(H10J,H10K,H10L)
5.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C40(H40), C46(H46), C50(H50), C51(H51), C52(H52), C57(H57),
 C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C74(H74), C76(H76), C80(H80),
  C83(H83)
5.d Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C66(H66A,H66B,H66C), C101(H10A,H10B,H10C), C100(H10D,
 H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.50998(2) 1.30365(2) 0.37651(2) 0.05089(13) Uani 1 1 d . . . . .
Cu2 Cu 0.63776(4) 1.20924(3) 0.37131(3) 0.0529(2) Uani 1 1 d . . . . .
Cu1 Cu 0.38084(4) 1.39708(4) 0.38509(3) 0.0531(2) Uani 1 1 d . . . . .
Fe1 Fe 0.40262(5) 1.56698(4) 0.26618(4) 0.0582(3) Uani 1 1 d . . . . .
O1 O 0.4022(2) 1.32073(19) 0.35825(18) 0.0557(12) Uani 1 1 d . . . . .
O5 O 0.5574(2) 1.22242(19) 0.40909(18) 0.0569(12) Uani 1 1 d . . . . .
O2 O 0.4636(2) 1.38052(19) 0.41826(17) 0.0556(12) Uani 1 1 d . . . . .
N3 N 0.3622(3) 1.4589(2) 0.4330(2) 0.0570(15) Uani 1 1 d . . . . .
O3 O 0.4432(3) 1.2153(2) 0.3477(2) 0.0652(14) Uani 1 1 d . . . . .
O4 O 0.5671(2) 1.3364(2) 0.45390(18) 0.0639(14) Uani 1 1 d . . . . .
O7 O 0.4549(2) 1.2611(2) 0.45230(19) 0.0653(14) Uani 1 1 d . . . . .
N8 N 0.4105(3) 1.4559(3) 0.3268(2) 0.0692(18) Uani 1 1 d . . . . .
C16 C 0.7666(4) 1.1239(3) 0.3821(3) 0.066(2) Uani 1 1 d . . . . .
N1 N 0.7246(3) 1.2148(3) 0.3429(2) 0.0552(15) Uani 1 1 d . . . . .
O6 O 0.5741(3) 1.39285(18) 0.35142(19) 0.0606(13) Uani 1 1 d . . . . .
C24 C 0.3823(4) 1.2261(3) 0.3324(3) 0.062(2) Uani 1 1 d . . . . .
C25 C 0.7639(4) 1.1630(3) 0.3367(3) 0.067(2) Uani 1 1 d . . . . .
H25A H 0.8068 1.1747 0.3285 0.080 Uiso 1 1 calc R . . . .
H25B H 0.7477 1.1412 0.3089 0.080 Uiso 1 1 calc R . . . .
O1W O 0.5076(3) 1.3086(2) 0.2902(2) 0.0728(16) Uani 1 1 d . . . . .
C27 C 0.4073(4) 1.4985(3) 0.3053(3) 0.0588(19) Uani 1 1 d . . . . .
C28 C 0.3617(4) 1.2824(3) 0.3395(3) 0.0555(18) Uani 1 1 d . . . . .
N2 N 0.6548(3) 1.1387(3) 0.4090(3) 0.0626(16) Uani 1 1 d . . . . .
C30 C 0.5415(4) 1.1991(3) 0.4524(3) 0.062(2) Uani 1 1 d . . . . .
C31 C 0.7030(4) 1.0979(3) 0.3914(4) 0.075(2) Uani 1 1 d . . . . .
H31A H 0.6880 1.0804 0.3608 0.090 Uiso 1 1 calc R . . . .
H31B H 0.7075 1.0677 0.4158 0.090 Uiso 1 1 calc R . . . .
N6 N 0.2581(4) 1.5507(3) 0.2556(3) 0.087(2) Uani 1 1 d . . . . .
C34 C 0.4789(3) 1.3952(3) 0.4650(3) 0.0528(18) Uani 1 1 d . . . . .
C36 C 0.3846(4) 1.6148(4) 0.3232(3) 0.066(2) Uani 1 1 d . . . . .
C37 C 0.3154(4) 1.5030(3) 0.4205(3) 0.072(2) Uani 1 1 d . . . . .
H37A H 0.3323 1.5265 0.3939 0.086 Uiso 1 1 calc R . . . .
H37B H 0.3093 1.5274 0.4492 0.086 Uiso 1 1 calc R . . . .
C38 C 0.2805(5) 1.1990(4) 0.2997(4) 0.088(3) Uani 1 1 d . . . . .
H38 H 0.2537 1.1715 0.2861 0.106 Uiso 1 1 calc R . . . .
C40 C 0.2702(4) 1.3528(4) 0.3346(3) 0.069(2) Uani 1 1 d . . . . .
H40 H 0.2302 1.3584 0.3210 0.083 Uiso 1 1 calc R . . . .
C41 C 0.8120(4) 1.0749(4) 0.3679(4) 0.091(3) Uani 1 1 d . . . . .
H41A H 0.7958 1.0553 0.3393 0.136 Uiso 1 1 calc R . . . .
H41B H 0.8153 1.0486 0.3951 0.136 Uiso 1 1 calc R . . . .
H41C H 0.8531 1.0903 0.3605 0.136 Uiso 1 1 calc R . . . .
C42 C 0.4875(4) 1.2192(3) 0.4776(3) 0.065(2) Uani 1 1 d . . . . .
C43 C 0.2513(4) 1.4795(4) 0.4044(3) 0.073(2) Uani 1 1 d . . . . .
C44 C 0.4431(4) 1.4326(3) 0.4941(3) 0.0591(19) Uani 1 1 d . . . . .
C45 C 0.7913(4) 1.1548(4) 0.4275(3) 0.094(3) Uani 1 1 d . . . . .
H45A H 0.7627 1.1852 0.4361 0.141 Uiso 1 1 calc R . . . .
H45B H 0.8324 1.1704 0.4205 0.141 Uiso 1 1 calc R . . . .
H45C H 0.7943 1.1285 0.4547 0.141 Uiso 1 1 calc R . . . .
C46 C 0.3418(4) 1.1849(4) 0.3120(3) 0.073(2) Uani 1 1 d . . . . .
H46 H 0.3565 1.1479 0.3068 0.088 Uiso 1 1 calc R . . . .
C47 C 0.2227(5) 1.4405(4) 0.4451(4) 0.104(3) Uani 1 1 d . . . . .
H47A H 0.2498 1.4080 0.4501 0.157 Uiso 1 1 calc R . . . .
H47B H 0.1814 1.4277 0.4349 0.157 Uiso 1 1 calc R . . . .
H47C H 0.2192 1.4616 0.4756 0.157 Uiso 1 1 calc R . . . .
C48 C 0.7166(4) 1.3152(3) 0.3183(3) 0.064(2) Uani 1 1 d . . . . .
C50 C 0.7525(5) 1.3586(4) 0.2956(4) 0.086(3) Uani 1 1 d . . . . .
H50 H 0.7934 1.3506 0.2846 0.103 Uiso 1 1 calc R . . . .
C51 C 0.6693(5) 1.4241(3) 0.3073(3) 0.081(3) Uani 1 1 d . . . . .
H51 H 0.6535 1.4610 0.3034 0.097 Uiso 1 1 calc R . . . .
C52 C 0.4612(5) 1.4428(4) 0.5434(3) 0.080(3) Uani 1 1 d . . . . .
H52 H 0.4368 1.4673 0.5628 0.096 Uiso 1 1 calc R . . . .
C53 C 0.6559(4) 1.3272(3) 0.3352(3) 0.0549(18) Uani 1 1 d . . . . .
N5 N 0.3737(4) 1.6437(4) 0.3564(3) 0.098(3) Uani 1 1 d . . . . .
C55 C 0.6329(4) 1.3838(3) 0.3307(3) 0.0556(18) Uani 1 1 d . . . . .
C56 C 0.3989(4) 1.6333(4) 0.2244(3) 0.070(2) Uani 1 1 d . . . . .
C57 C 0.6269(4) 1.1253(4) 0.4498(4) 0.087(3) Uani 1 1 d . . . . .
H57 H 0.6423 1.0929 0.4658 0.104 Uiso 1 1 calc R . . . .
C58 C 0.2978(4) 1.2964(3) 0.3281(3) 0.065(2) Uani 1 1 d . . . . .
C59 C 0.3937(4) 1.2764(4) 0.4717(4) 0.089(3) Uani 1 1 d . . . . .
H59A H 0.3685 1.2425 0.4757 0.134 Uiso 1 1 calc GR . . . .
H59B H 0.3730 1.3019 0.4490 0.134 Uiso 1 1 calc GR . . . .
H59C H 0.3988 1.2949 0.5032 0.134 Uiso 1 1 calc GR . . . .
C60 C 0.7452(4) 1.2595(3) 0.3230(3) 0.064(2) Uani 1 1 d . . . . .
H60 H 0.7854 1.2562 0.3091 0.076 Uiso 1 1 calc R . . . .
C61 C 0.4689(5) 1.1986(5) 0.5236(4) 0.104(4) Uani 1 1 d . . . . .
H61 H 0.4336 1.2138 0.5396 0.124 Uiso 1 1 calc R . . . .
C63 C 0.2589(4) 1.2531(4) 0.3072(3) 0.080(3) Uani 1 1 d . . . . .
H63 H 0.2174 1.2620 0.2984 0.096 Uiso 1 1 calc R . . . .
C64 C 0.3901(4) 1.4641(3) 0.4748(3) 0.066(2) Uani 1 1 d . . . . .
H64 H 0.3739 1.4922 0.4957 0.080 Uiso 1 1 calc R . . . .
C65 C 0.5497(4) 1.3811(4) 0.5351(3) 0.073(2) Uani 1 1 d . . . . .
H65 H 0.5852 1.3633 0.5486 0.088 Uiso 1 1 calc R . . . .
C66 C 0.6296(4) 1.3198(4) 0.4707(4) 0.092(3) Uani 1 1 d . . . . .
H66A H 0.6524 1.3530 0.4817 0.138 Uiso 1 1 calc GR . . . .
H66B H 0.6522 1.3020 0.4438 0.138 Uiso 1 1 calc GR . . . .
H66C H 0.6257 1.2932 0.4977 0.138 Uiso 1 1 calc GR . . . .
C68 C 0.3121(5) 1.5568(3) 0.2588(3) 0.065(2) Uani 1 1 d . . . . .
C69 C 0.5329(4) 1.3710(3) 0.4864(3) 0.0599(19) Uani 1 1 d . . . . .
C70 C 0.2067(5) 1.5313(4) 0.3966(4) 0.111(4) Uani 1 1 d . . . . .
H70A H 0.2239 1.5558 0.3714 0.167 Uiso 1 1 calc R . . . .
H70B H 0.2030 1.5522 0.4272 0.167 Uiso 1 1 calc R . . . .
H70C H 0.1656 1.5180 0.3866 0.167 Uiso 1 1 calc R . . . .
C71 C 0.4185(5) 1.5207(5) 0.2089(4) 0.092(3) Uani 1 1 d . . . . .
C73 C 0.5740(4) 1.1543(4) 0.4745(3) 0.080(3) Uani 1 1 d . . . . .
C74 C 0.7288(5) 1.4113(4) 0.2894(4) 0.098(3) Uani 1 1 d . . . . .
H74 H 0.7525 1.4391 0.2731 0.117 Uiso 1 1 calc R . . . .
C76 C 0.5033(5) 1.1559(6) 0.5451(5) 0.129(5) Uani 1 1 d . . . . .
H76 H 0.4914 1.1419 0.5761 0.155 Uiso 1 1 calc R . . . .
C77 C 0.4921(5) 1.5773(4) 0.2775(3) 0.074(2) Uani 1 1 d . . . . .
C80 C 0.5136(5) 1.4178(4) 0.5636(3) 0.085(3) Uani 1 1 d . . . . .
H80 H 0.5249 1.4254 0.5963 0.103 Uiso 1 1 calc R . . . .
C83 C 0.5552(6) 1.1333(5) 0.5217(5) 0.131(5) Uani 1 1 d . . . . .
H83 H 0.5782 1.1041 0.5367 0.157 Uiso 1 1 calc R . . . .
N7 N 0.4285(6) 1.4905(5) 0.1757(4) 0.152(5) Uani 1 1 d . . . . .
N4 N 0.5444(5) 1.5835(4) 0.2849(4) 0.112(3) Uani 1 1 d . . . . .
O8 O 0.6170(2) 1.28918(18) 0.35592(18) 0.0543(12) Uani 1 1 d . . . . .
N9 N 0.2944(3) 1.3952(3) 0.3568(2) 0.0611(16) Uani 1 1 d . . . . .
O5W O 0.5826(5) 0.8697(3) 0.2594(3) 0.148(3) Uani 1 1 d . . . . .
N10 N 0.3979(3) 1.6709(3) 0.1970(3) 0.081(2) Uani 1 1 d . . . . .
O2W O 0.1297(3) 1.5323(3) 0.2834(3) 0.125(3) Uani 1 1 d . . . . .
C92 C 0.2564(4) 1.4482(3) 0.3552(3) 0.074(2) Uani 1 1 d . . . . .
H92A H 0.2140 1.4388 0.3439 0.089 Uiso 1 1 calc R . . . .
H92B H 0.2750 1.4739 0.3309 0.089 Uiso 1 1 calc R . . . .
C101 C 0.4614(5) 1.1558(4) 0.3482(4) 0.097(3) Uani 1 1 d . . . . .
H10A H 0.4296 1.1339 0.3652 0.146 Uiso 1 1 calc GR . . . .
H10B H 0.5013 1.1518 0.3651 0.146 Uiso 1 1 calc GR . . . .
H10C H 0.4655 1.1423 0.3147 0.146 Uiso 1 1 calc GR . . . .
O4W O 0.4306(5) 0.9420(5) 0.3244(5) 0.221(6) Uani 1 1 d . . . . .
C100 C 0.5567(5) 1.4522(3) 0.3561(5) 0.105(4) Uani 1 1 d . . . . .
H10D H 0.5905 1.4728 0.3719 0.157 Uiso 1 1 calc GR . . . .
H10E H 0.5189 1.4553 0.3759 0.157 Uiso 1 1 calc GR . . . .
H10F H 0.5490 1.4680 0.3238 0.157 Uiso 1 1 calc GR . . . .
C103 C 0.7696(8) 1.4313(7) 0.4349(6) 0.072(5) Uani 0.5 1 d D . P . .
N11 N 0.7230(8) 1.4458(7) 0.4506(6) 0.097(5) Uani 0.5 1 d D . P . .
C14 C 0.8269(8) 1.4142(8) 0.4092(7) 0.100(7) Uani 0.5 1 d D . P . .
H14A H 0.8557 1.3970 0.4324 0.150 Uiso 0.5 1 calc R . P . .
H14B H 0.8465 1.4471 0.3945 0.150 Uiso 0.5 1 calc R . P . .
H14C H 0.8165 1.3870 0.3837 0.150 Uiso 0.5 1 calc R . P . .
N12 N 0.2826(13) 1.7820(8) 0.4572(11) 0.154(10) Uani 0.5 1 d D U P . .
C105 C 0.2505(11) 1.6812(8) 0.4288(8) 0.106(7) Uani 0.5 1 d D . P . .
H10G H 0.2143 1.6659 0.4458 0.159 Uiso 0.5 1 calc R . P . .
H10H H 0.2864 1.6567 0.4340 0.159 Uiso 0.5 1 calc R . P . .
H10I H 0.2415 1.6836 0.3939 0.159 Uiso 0.5 1 calc R . P . .
O3W O 0.3895(14) 1.7614(8) 0.3779(8) 0.223(12) Uani 0.5 1 d . . P . .
N13 N 0.4002(9) 1.2162(9) 0.6339(8) 0.130(8) Uani 0.5 1 d D . P . .
C106 C 0.4285(9) 1.2490(8) 0.6551(7) 0.088(6) Uani 0.5 1 d D . P . .
C107 C 0.4628(12) 1.2853(9) 0.6892(10) 0.133(9) Uani 0.5 1 d D U P . .
H10J H 0.4656 1.3232 0.6758 0.200 Uiso 0.5 1 calc R . P . .
H10K H 0.5048 1.2703 0.6941 0.200 Uiso 0.5 1 calc R . P . .
H10L H 0.4410 1.2865 0.7205 0.200 Uiso 0.5 1 calc R . P . .
C104 C 0.2644(12) 1.7379(9) 0.4478(10) 0.144(11) Uani 0.5 1 d D . P . .
O6W O 0.4044(10) 1.7695(11) 0.2699(8) 0.109(10) Uani 0.34(2) 1 d . . P . .
O6WA O 0.4052(7) 1.8332(9) 0.2865(5) 0.158(9) Uani 0.66(2) 1 d . . P . .
O7W O 0.5163(15) 1.5223(13) 0.0755(12) 0.130(15) Uani 0.264(16) 1 d . . P . .
O7WA O 0.5738(15) 1.5265(13) 0.0160(14) 0.125(14) Uani 0.236(16) 1 d . U P . .


_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
Dy1 Cu2 3.4857(10) . ?
Dy1 Cu1 3.4984(10) . ?
Dy1 O1 2.358(5) . ?
Dy1 O5 2.319(4) . ?
Dy1 O2 2.335(4) . ?
Dy1 O3 2.617(5) . ?
Dy1 O4 2.526(5) . ?
Dy1 O7 2.551(5) . ?
Dy1 O6 2.575(5) . ?
Dy1 O1W 2.327(6) . ?
Dy1 O8 2.348(5) . ?
Cu2 O5 1.999(5) . ?
Cu2 N1 1.988(6) . ?
Cu2 N2 1.969(6) . ?
Cu2 O8 1.964(4) . ?
Cu2 N10 2.180(7) 3_645 ?
Cu1 O1 1.978(5) . ?
Cu1 O2 1.997(5) . ?
Cu1 N3 1.976(6) . ?
Cu1 N8 2.177(7) . ?
Cu1 N9 1.975(6) . ?
Fe1 C27 1.920(8) . ?
Fe1 C36 1.937(9) . ?
Fe1 C56 1.918(8) . ?
Fe1 C68 1.933(10) . ?
Fe1 C71 1.914(11) . ?
Fe1 C77 1.926(10) . ?
O1 C28 1.337(8) . ?
O5 C30 1.332(9) . ?
O2 C34 1.343(8) . ?
N3 C37 1.466(9) . ?
N3 C64 1.276(10) . ?
O3 C24 1.372(9) . ?
O3 C101 1.443(9) . ?
O4 C66 1.447(9) . ?
O4 C69 1.393(8) . ?
O7 C42 1.377(9) . ?
O7 C59 1.436(9) . ?
N8 C27 1.153(9) . ?
C16 C25 1.525(11) . ?
C16 C31 1.495(11) . ?
C16 C41 1.540(11) . ?
C16 C45 1.513(11) . ?
N1 C25 1.478(9) . ?
N1 C60 1.253(9) . ?
O6 C55 1.376(9) . ?
O6 C100 1.441(9) . ?
C24 C28 1.398(10) . ?
C24 C46 1.398(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C28 C58 1.421(11) . ?
N2 C31 1.474(9) . ?
N2 C57 1.285(11) . ?
C30 C42 1.405(11) . ?
C30 C73 1.385(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
N6 C68 1.150(10) . ?
C34 C44 1.396(10) . ?
C34 C69 1.397(10) . ?
C36 N5 1.144(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C43 1.523(12) . ?
C38 H38 0.9300 . ?
C38 C46 1.376(12) . ?
C38 C63 1.359(12) . ?
C40 H40 0.9300 . ?
C40 C58 1.451(11) . ?
C40 N9 1.266(9) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C61 1.384(12) . ?
C43 C47 1.549(12) . ?
C43 C70 1.546(11) . ?
C43 C92 1.516(12) . ?
C44 C52 1.399(11) . ?
C44 C64 1.436(11) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C50 1.407(11) . ?
C48 C53 1.387(11) . ?
C48 C60 1.442(10) . ?
C50 H50 0.9300 . ?
C50 C74 1.339(12) . ?
C51 H51 0.9300 . ?
C51 C55 1.371(11) . ?
C51 C74 1.376(12) . ?
C52 H52 0.9300 . ?
C52 C80 1.365(12) . ?
C53 C55 1.414(9) . ?
C53 O8 1.331(8) . ?
C56 N10 1.146(9) . ?
C57 H57 0.9300 . ?
C57 C73 1.463(12) . ?
C58 C63 1.420(11) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C61 C76 1.364(13) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C65 C69 1.378(10) . ?
C65 C80 1.380(11) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 N7 1.159(12) . ?
C73 C83 1.419(13) . ?
C74 H74 0.9300 . ?
C76 H76 0.9300 . ?
C76 C83 1.369(14) . ?
C77 N4 1.130(11) . ?
C80 H80 0.9300 . ?
C83 H83 0.9300 . ?
N9 C92 1.477(9) . ?
N10 Cu2 2.180(7) 3_655 ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C100 H10F 0.9600 . ?
C103 N11 1.122(8) . ?
C103 C14 1.448(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N12 C104 1.128(9) . ?
C105 H10G 0.9600 . ?
C105 H10H 0.9600 . ?
C105 H10I 0.9600 . ?
C105 C104 1.452(9) . ?
N13 C106 1.127(8) . ?
C106 C107 1.445(8) . ?
C107 H10J 0.9600 . ?
C107 H10K 0.9600 . ?
C107 H10L 0.9600 . ?
O6W O6WA 1.55(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 Dy1 Cu1 178.41(2) . . ?
O1 Dy1 Cu2 147.49(11) . . ?
O1 Dy1 Cu1 32.68(11) . . ?
O1 Dy1 O3 63.46(16) . . ?
O1 Dy1 O4 125.46(16) . . ?
O1 Dy1 O7 78.10(17) . . ?
O1 Dy1 O6 108.29(16) . . ?
O5 Dy1 Cu2 33.18(13) . . ?
O5 Dy1 Cu1 145.31(13) . . ?
O5 Dy1 O1 129.28(17) . . ?
O5 Dy1 O2 129.00(17) . . ?
O5 Dy1 O3 72.44(17) . . ?
O5 Dy1 O4 74.38(16) . . ?
O5 Dy1 O7 64.81(17) . . ?
O5 Dy1 O6 122.41(17) . . ?
O5 Dy1 O1W 115.29(18) . . ?
O5 Dy1 O8 63.68(17) . . ?
O2 Dy1 Cu2 146.18(11) . . ?
O2 Dy1 Cu1 33.00(11) . . ?
O2 Dy1 O1 64.29(16) . . ?
O2 Dy1 O3 121.62(17) . . ?
O2 Dy1 O4 64.49(16) . . ?
O2 Dy1 O7 74.00(17) . . ?
O2 Dy1 O6 73.92(17) . . ?
O2 Dy1 O8 128.87(16) . . ?
O3 Dy1 Cu2 84.52(12) . . ?
O3 Dy1 Cu1 95.35(12) . . ?
O4 Dy1 Cu2 81.75(12) . . ?
O4 Dy1 Cu1 97.32(12) . . ?
O4 Dy1 O3 137.80(17) . . ?
O4 Dy1 O7 71.11(18) . . ?
O4 Dy1 O6 73.75(17) . . ?
O7 Dy1 Cu2 97.89(12) . . ?
O7 Dy1 Cu1 80.58(12) . . ?
O7 Dy1 O3 71.57(17) . . ?
O7 Dy1 O6 139.93(16) . . ?
O6 Dy1 Cu2 95.54(11) . . ?
O6 Dy1 Cu1 85.43(11) . . ?
O6 Dy1 O3 147.51(17) . . ?
O1W Dy1 Cu2 90.44(13) . . ?
O1W Dy1 Cu1 91.05(13) . . ?
O1W Dy1 O1 76.27(18) . . ?
O1W Dy1 O2 115.71(17) . . ?
O1W Dy1 O3 74.40(18) . . ?
O1W Dy1 O4 144.98(18) . . ?
O1W Dy1 O7 143.91(18) . . ?
O1W Dy1 O6 73.12(17) . . ?
O1W Dy1 O8 78.00(18) . . ?
O8 Dy1 Cu2 32.49(11) . . ?
O8 Dy1 Cu1 148.60(11) . . ?
O8 Dy1 O1 154.27(17) . . ?
O8 Dy1 O3 109.48(16) . . ?
O8 Dy1 O4 77.29(17) . . ?
O8 Dy1 O7 124.79(16) . . ?
O8 Dy1 O6 63.28(15) . . ?
O5 Cu2 Dy1 39.40(13) . . ?
O5 Cu2 N10 101.5(2) . 3_645 ?
N1 Cu2 Dy1 133.31(17) . . ?
N1 Cu2 O5 164.9(2) . . ?
N1 Cu2 N10 91.1(3) . 3_645 ?
N2 Cu2 Dy1 130.56(19) . . ?
N2 Cu2 O5 91.2(2) . . ?
N2 Cu2 N1 94.9(3) . . ?
N2 Cu2 N10 98.8(3) . 3_645 ?
O8 Cu2 Dy1 39.95(14) . . ?
O8 Cu2 O5 76.81(19) . . ?
O8 Cu2 N1 93.6(2) . . ?
O8 Cu2 N2 161.1(2) . . ?
O8 Cu2 N10 97.8(2) . 3_645 ?
N10 Cu2 Dy1 91.57(19) 3_645 . ?
O1 Cu1 Dy1 40.08(14) . . ?
O1 Cu1 O2 77.83(19) . . ?
O1 Cu1 N8 103.9(2) . . ?
O2 Cu1 Dy1 39.54(12) . . ?
O2 Cu1 N8 101.2(2) . . ?
N3 Cu1 Dy1 130.87(19) . . ?
N3 Cu1 O1 160.7(2) . . ?
N3 Cu1 O2 91.4(2) . . ?
N3 Cu1 N8 93.8(3) . . ?
N8 Cu1 Dy1 97.08(18) . . ?
N9 Cu1 Dy1 132.76(19) . . ?
N9 Cu1 O1 92.9(2) . . ?
N9 Cu1 O2 166.8(2) . . ?
N9 Cu1 N3 94.8(3) . . ?
N9 Cu1 N8 90.1(3) . . ?
C27 Fe1 C36 93.2(3) . . ?
C27 Fe1 C68 90.3(3) . . ?
C27 Fe1 C77 88.1(3) . . ?
C56 Fe1 C27 177.3(4) . . ?
C56 Fe1 C36 89.5(4) . . ?
C56 Fe1 C68 89.9(3) . . ?
C56 Fe1 C77 91.8(4) . . ?
C68 Fe1 C36 87.6(3) . . ?
C71 Fe1 C27 87.8(4) . . ?
C71 Fe1 C36 178.4(4) . . ?
C71 Fe1 C56 89.5(4) . . ?
C71 Fe1 C68 91.2(4) . . ?
C71 Fe1 C77 91.6(4) . . ?
C77 Fe1 C36 89.7(4) . . ?
C77 Fe1 C68 176.8(4) . . ?
Cu1 O1 Dy1 107.2(2) . . ?
C28 O1 Dy1 125.5(4) . . ?
C28 O1 Cu1 126.6(5) . . ?
Cu2 O5 Dy1 107.4(2) . . ?
C30 O5 Dy1 123.9(4) . . ?
C30 O5 Cu2 126.6(4) . . ?
Cu1 O2 Dy1 107.46(19) . . ?
C34 O2 Dy1 123.2(4) . . ?
C34 O2 Cu1 125.4(4) . . ?
C37 N3 Cu1 119.9(5) . . ?
C64 N3 Cu1 123.6(5) . . ?
C64 N3 C37 116.5(6) . . ?
C24 O3 Dy1 116.6(4) . . ?
C24 O3 C101 115.5(6) . . ?
C101 O3 Dy1 127.9(5) . . ?
C66 O4 Dy1 127.6(4) . . ?
C69 O4 Dy1 116.5(4) . . ?
C69 O4 C66 115.6(6) . . ?
C42 O7 Dy1 116.5(4) . . ?
C42 O7 C59 116.5(6) . . ?
C59 O7 Dy1 127.0(5) . . ?
C27 N8 Cu1 152.8(6) . . ?
C25 C16 C41 105.7(7) . . ?
C31 C16 C25 110.2(7) . . ?
C31 C16 C41 107.2(7) . . ?
C31 C16 C45 111.6(8) . . ?
C45 C16 C25 111.9(7) . . ?
C45 C16 C41 110.0(7) . . ?
C25 N1 Cu2 120.5(5) . . ?
C60 N1 Cu2 122.6(5) . . ?
C60 N1 C25 116.1(7) . . ?
C55 O6 Dy1 117.0(4) . . ?
C55 O6 C100 114.4(6) . . ?
C100 O6 Dy1 128.5(5) . . ?
O3 C24 C28 115.0(7) . . ?
O3 C24 C46 124.2(7) . . ?
C46 C24 C28 120.8(8) . . ?
C16 C25 H25A 108.5 . . ?
C16 C25 H25B 108.5 . . ?
N1 C25 C16 115.0(6) . . ?
N1 C25 H25A 108.5 . . ?
N1 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
N8 C27 Fe1 176.7(7) . . ?
O1 C28 C24 118.9(7) . . ?
O1 C28 C58 122.2(7) . . ?
C24 C28 C58 118.8(7) . . ?
C31 N2 Cu2 120.2(5) . . ?
C57 N2 Cu2 124.2(6) . . ?
C57 N2 C31 115.7(7) . . ?
O5 C30 C42 119.3(7) . . ?
O5 C30 C73 124.0(7) . . ?
C73 C30 C42 116.6(7) . . ?
C16 C31 H31A 108.7 . . ?
C16 C31 H31B 108.7 . . ?
N2 C31 C16 114.2(6) . . ?
N2 C31 H31A 108.7 . . ?
N2 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
O2 C34 C44 123.9(7) . . ?
O2 C34 C69 118.6(6) . . ?
C44 C34 C69 117.5(7) . . ?
N5 C36 Fe1 178.9(8) . . ?
N3 C37 H37A 108.7 . . ?
N3 C37 H37B 108.7 . . ?
N3 C37 C43 114.2(7) . . ?
H37A C37 H37B 107.6 . . ?
C43 C37 H37A 108.7 . . ?
C43 C37 H37B 108.7 . . ?
C46 C38 H38 119.9 . . ?
C63 C38 H38 119.9 . . ?
C63 C38 C46 120.1(9) . . ?
C58 C40 H40 116.3 . . ?
N9 C40 H40 116.3 . . ?
N9 C40 C58 127.4(8) . . ?
C16 C41 H41A 109.5 . . ?
C16 C41 H41B 109.5 . . ?
C16 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O7 C42 C30 113.9(7) . . ?
O7 C42 C61 123.2(8) . . ?
C61 C42 C30 122.9(8) . . ?
C37 C43 C47 110.8(8) . . ?
C37 C43 C70 107.2(7) . . ?
C70 C43 C47 108.7(8) . . ?
C92 C43 C37 111.1(7) . . ?
C92 C43 C47 111.2(8) . . ?
C92 C43 C70 107.7(8) . . ?
C34 C44 C52 119.5(7) . . ?
C34 C44 C64 122.5(7) . . ?
C52 C44 C64 117.9(7) . . ?
C16 C45 H45A 109.5 . . ?
C16 C45 H45B 109.5 . . ?
C16 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C24 C46 H46 119.9 . . ?
C38 C46 C24 120.2(8) . . ?
C38 C46 H46 119.9 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C60 117.7(8) . . ?
C53 C48 C50 119.6(7) . . ?
C53 C48 C60 122.7(7) . . ?
C48 C50 H50 119.5 . . ?
C74 C50 C48 121.0(9) . . ?
C74 C50 H50 119.5 . . ?
C55 C51 H51 119.3 . . ?
C55 C51 C74 121.4(8) . . ?
C74 C51 H51 119.3 . . ?
C44 C52 H52 119.1 . . ?
C80 C52 C44 121.7(8) . . ?
C80 C52 H52 119.1 . . ?
C48 C53 C55 118.5(7) . . ?
O8 C53 C48 124.8(6) . . ?
O8 C53 C55 116.7(7) . . ?
O6 C55 C53 114.7(6) . . ?
C51 C55 O6 125.8(7) . . ?
C51 C55 C53 119.4(8) . . ?
N10 C56 Fe1 175.8(9) . . ?
N2 C57 H57 115.7 . . ?
N2 C57 C73 128.5(8) . . ?
C73 C57 H57 115.7 . . ?
C28 C58 C40 124.3(7) . . ?
C63 C58 C28 118.0(8) . . ?
C63 C58 C40 117.7(8) . . ?
O7 C59 H59A 109.5 . . ?
O7 C59 H59B 109.5 . . ?
O7 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N1 C60 C48 130.2(8) . . ?
N1 C60 H60 114.9 . . ?
C48 C60 H60 114.9 . . ?
C42 C61 H61 120.5 . . ?
C76 C61 C42 119.0(10) . . ?
C76 C61 H61 120.5 . . ?
C38 C63 C58 121.9(9) . . ?
C38 C63 H63 119.0 . . ?
C58 C63 H63 119.0 . . ?
N3 C64 C44 129.0(7) . . ?
N3 C64 H64 115.5 . . ?
C44 C64 H64 115.5 . . ?
C69 C65 H65 120.2 . . ?
C69 C65 C80 119.6(8) . . ?
C80 C65 H65 120.2 . . ?
O4 C66 H66A 109.5 . . ?
O4 C66 H66B 109.5 . . ?
O4 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N6 C68 Fe1 178.4(8) . . ?
O4 C69 C34 113.5(6) . . ?
C65 C69 O4 124.3(7) . . ?
C65 C69 C34 122.3(7) . . ?
C43 C70 H70A 109.5 . . ?
C43 C70 H70B 109.5 . . ?
C43 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N7 C71 Fe1 176.7(11) . . ?
C30 C73 C57 122.2(8) . . ?
C30 C73 C83 120.4(9) . . ?
C83 C73 C57 117.3(8) . . ?
C50 C74 C51 119.9(9) . . ?
C50 C74 H74 120.1 . . ?
C51 C74 H74 120.1 . . ?
C61 C76 H76 119.6 . . ?
C61 C76 C83 120.7(11) . . ?
C83 C76 H76 119.6 . . ?
N4 C77 Fe1 178.9(10) . . ?
C52 C80 C65 119.4(8) . . ?
C52 C80 H80 120.3 . . ?
C65 C80 H80 120.3 . . ?
C73 C83 H83 119.9 . . ?
C76 C83 C73 120.2(10) . . ?
C76 C83 H83 119.9 . . ?
Cu2 O8 Dy1 107.6(2) . . ?
C53 O8 Dy1 126.5(4) . . ?
C53 O8 Cu2 125.9(4) . . ?
C40 N9 Cu1 124.9(6) . . ?
C40 N9 C92 115.1(7) . . ?
C92 N9 Cu1 119.6(5) . . ?
C56 N10 Cu2 149.7(7) . 3_655 ?
C43 C92 H92A 108.6 . . ?
C43 C92 H92B 108.6 . . ?
N9 C92 C43 114.6(7) . . ?
N9 C92 H92A 108.6 . . ?
N9 C92 H92B 108.6 . . ?
H92A C92 H92B 107.6 . . ?
O3 C101 H10A 109.5 . . ?
O3 C101 H10B 109.5 . . ?
O3 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O6 C100 H10D 109.5 . . ?
O6 C100 H10E 109.5 . . ?
O6 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
N11 C103 C14 174(2) . . ?
C103 C14 H14A 109.5 . . ?
C103 C14 H14B 109.5 . . ?
C103 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C104 C105 H10G 109.5 . . ?
C104 C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
N13 C106 C107 171(3) . . ?
C106 C107 H10J 109.5 . . ?
C106 C107 H10K 109.5 . . ?
C106 C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
N12 C104 C105 169(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1498898'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_audit_creation_date             2016-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C48 H48 Cu2 Fe N10 O9 Tb, 4.5(O), 1.5(C2 H3 N)'
_chemical_formula_sum            'C51 H63.50 Cu2 Fe N11.50 O13.50 Tb'
_chemical_formula_weight         1395.48
_chemical_melting_point          ?
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.134(11)
_cell_length_b                   23.479(12)
_cell_length_c                   26.843(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13319(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      7.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             5656
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1520
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            119161
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         3.010
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7925
_reflns_number_total             15222
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_collection       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_reduction        'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         15222
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1085P)²+0.5830P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.2171
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3W) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(N14) \\sim Ueq, Uanis(C100)
\\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C76) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Sof(O6WA)=1-FVAR(1)
 Sof(O6W)=FVAR(1)
 Fixed Sof: C103(0.5) N11(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
 N12(0.25) C105(0.25) H10G(0.25) H10H(0.25) H10I(0.25) C104(0.25) C108(0.25)
 H10J(0.25) H10K(0.25) H10L(0.25) N14(0.25) C102(0.25) O3W(0.5) C10(0.5)
 H10M(0.5) H10N(0.5) H10O(0.5) C11(0.5) N13(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C31(H31A,H31B), C37(H37A,H37B), C92(H92A,H92B)
4.b Me refined with riding coordinates:
 C41(H41A,H41B,H41C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C66(H66A,H66B,
 H66C), C70(H70A,H70B,H70C), C14(H14A,H14B,H14C), C105(H10G,H10H,H10I),
 C108(H10J,H10K,H10L)
4.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C40(H40), C46(H46), C50(H50), C51(H51), C52(H52), C57(H57),
 C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C74(H74), C76(H76), C80(H80),
  C83(H83)
4.d Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C101(H10A,H10B,H10C), C100(H10D,H10E,H10F), C10(H10M,
 H10N,H10O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.51022(2) 1.30416(2) 0.37607(2) 0.05668(15) Uani 1 1 d . . . . .
Cu2 Cu 0.63853(4) 1.20967(3) 0.37112(3) 0.0583(3) Uani 1 1 d . . . . .
Cu1 Cu 0.38038(4) 1.39751(4) 0.38512(3) 0.0587(3) Uani 1 1 d . . . . .
Fe1 Fe 0.40198(5) 1.56759(4) 0.26641(4) 0.0640(3) Uani 1 1 d . . . . .
O1 O 0.4016(2) 1.32142(19) 0.35833(19) 0.0603(12) Uani 1 1 d . . . . .
O5 O 0.5585(2) 1.22271(19) 0.40873(19) 0.0601(12) Uani 1 1 d . . . . .
O2 O 0.4625(2) 1.38117(19) 0.41861(19) 0.0622(13) Uani 1 1 d . . . . .
N3 N 0.3615(3) 1.4591(2) 0.4338(2) 0.0626(16) Uani 1 1 d . . . . .
O3 O 0.4429(3) 1.2164(2) 0.3470(2) 0.0718(15) Uani 1 1 d . . . . .
O4 O 0.5670(2) 1.3371(2) 0.45389(19) 0.0687(14) Uani 1 1 d . . . . .
O7 O 0.4558(2) 1.2618(2) 0.45236(19) 0.0679(14) Uani 1 1 d . . . . .
N8 N 0.4106(3) 1.4567(3) 0.3261(3) 0.0736(19) Uani 1 1 d . . . . .
N1 N 0.7250(3) 1.2153(2) 0.3428(2) 0.0626(16) Uani 1 1 d . . . . .
O6 O 0.5752(3) 1.39291(18) 0.3503(2) 0.0669(14) Uani 1 1 d . . . . .
C16 C 0.7672(4) 1.1231(4) 0.3814(3) 0.076(2) Uani 1 1 d . . . . .
C24 C 0.3820(4) 1.2268(3) 0.3328(3) 0.065(2) Uani 1 1 d . . . . .
C25 C 0.7658(4) 1.1634(3) 0.3361(3) 0.075(2) Uani 1 1 d . . . . .
H25A H 0.8087 1.1756 0.3290 0.090 Uiso 1 1 calc R . . . .
H25B H 0.7507 1.1423 0.3074 0.090 Uiso 1 1 calc R . . . .
O1W O 0.5088(3) 1.3093(2) 0.2883(2) 0.0811(17) Uani 1 1 d . . . . .
C27 C 0.4063(4) 1.4988(3) 0.3054(3) 0.067(2) Uani 1 1 d . . . . .
C28 C 0.3617(4) 1.2830(3) 0.3396(3) 0.0610(19) Uani 1 1 d . . . . .
N2 N 0.6549(3) 1.1386(3) 0.4085(3) 0.0689(17) Uani 1 1 d . . . . .
C30 C 0.5417(4) 1.1982(3) 0.4519(3) 0.070(2) Uani 1 1 d . . . . .
C31 C 0.7031(4) 1.0979(3) 0.3913(4) 0.078(2) Uani 1 1 d . . . . .
H31A H 0.6880 1.0800 0.3610 0.093 Uiso 1 1 calc R . . . .
H31B H 0.7075 1.0683 0.4163 0.093 Uiso 1 1 calc R . . . .
N6 N 0.2578(4) 1.5508(3) 0.2554(3) 0.089(2) Uani 1 1 d . . . . .
C34 C 0.4785(4) 1.3957(3) 0.4648(3) 0.0590(18) Uani 1 1 d . . . . .
C36 C 0.3837(4) 1.6149(4) 0.3239(4) 0.075(2) Uani 1 1 d . . . . .
C37 C 0.3136(4) 1.5029(3) 0.4208(3) 0.071(2) Uani 1 1 d . . . . .
H37A H 0.3070 1.5271 0.4496 0.085 Uiso 1 1 calc R . . . .
H37B H 0.3307 1.5266 0.3944 0.085 Uiso 1 1 calc R . . . .
C38 C 0.2804(5) 1.2001(4) 0.2982(4) 0.096(3) Uani 1 1 d . . . . .
H38 H 0.2546 1.1731 0.2831 0.116 Uiso 1 1 calc R . . . .
C40 C 0.2694(4) 1.3521(4) 0.3347(3) 0.074(2) Uani 1 1 d . . . . .
H40 H 0.2292 1.3571 0.3213 0.089 Uiso 1 1 calc R . . . .
C41 C 0.8136(4) 1.0756(4) 0.3679(4) 0.096(3) Uani 1 1 d . . . . .
H41A H 0.7986 1.0559 0.3388 0.143 Uiso 1 1 calc R . . . .
H41B H 0.8169 1.0493 0.3951 0.143 Uiso 1 1 calc R . . . .
H41C H 0.8544 1.0918 0.3611 0.143 Uiso 1 1 calc R . . . .
C42 C 0.4887(4) 1.2195(4) 0.4771(3) 0.079(2) Uani 1 1 d . . . . .
C43 C 0.2513(4) 1.4809(3) 0.4044(3) 0.078(2) Uani 1 1 d . . . . .
C44 C 0.4415(4) 1.4331(3) 0.4944(3) 0.064(2) Uani 1 1 d . . . . .
C45 C 0.7922(4) 1.1552(4) 0.4275(4) 0.098(3) Uani 1 1 d . . . . .
H45A H 0.7634 1.1852 0.4360 0.147 Uiso 1 1 calc R . . . .
H45B H 0.8330 1.1710 0.4202 0.147 Uiso 1 1 calc R . . . .
H45C H 0.7958 1.1292 0.4550 0.147 Uiso 1 1 calc R . . . .
C46 C 0.3423(4) 1.1858(3) 0.3124(3) 0.080(2) Uani 1 1 d . . . . .
H46 H 0.3568 1.1487 0.3081 0.096 Uiso 1 1 calc R . . . .
C47 C 0.2211(5) 1.4418(4) 0.4437(4) 0.111(4) Uani 1 1 d . . . . .
H47A H 0.2477 1.4092 0.4488 0.166 Uiso 1 1 calc R . . . .
H47B H 0.1803 1.4297 0.4323 0.166 Uiso 1 1 calc R . . . .
H47C H 0.2166 1.4623 0.4744 0.166 Uiso 1 1 calc R . . . .
C48 C 0.7178(4) 1.3153(3) 0.3184(3) 0.069(2) Uani 1 1 d . . . . .
C50 C 0.7544(5) 1.3588(4) 0.2949(4) 0.089(3) Uani 1 1 d . . . . .
H50 H 0.7950 1.3506 0.2837 0.107 Uiso 1 1 calc R . . . .
C51 C 0.6702(5) 1.4249(3) 0.3061(3) 0.082(3) Uani 1 1 d . . . . .
H51 H 0.6540 1.4612 0.3012 0.099 Uiso 1 1 calc R . . . .
C52 C 0.4597(5) 1.4441(4) 0.5439(3) 0.082(3) Uani 1 1 d . . . . .
H52 H 0.4358 1.4689 0.5633 0.099 Uiso 1 1 calc R . . . .
C53 C 0.6560(4) 1.3274(3) 0.3345(3) 0.0619(19) Uani 1 1 d . . . . .
N5 N 0.3724(4) 1.6436(4) 0.3570(3) 0.103(3) Uani 1 1 d . . . . .
C55 C 0.6343(4) 1.3846(3) 0.3305(3) 0.065(2) Uani 1 1 d . . . . .
C56 C 0.3985(4) 1.6339(4) 0.2246(3) 0.074(2) Uani 1 1 d . . . . .
C57 C 0.6273(4) 1.1256(4) 0.4489(4) 0.094(3) Uani 1 1 d . . . . .
H57 H 0.6429 1.0936 0.4651 0.113 Uiso 1 1 calc R . . . .
C58 C 0.2976(4) 1.2955(3) 0.3280(3) 0.068(2) Uani 1 1 d . . . . .
C59 C 0.3946(4) 1.2774(4) 0.4722(4) 0.090(3) Uani 1 1 d . . . . .
H59A H 0.3692 1.2438 0.4763 0.136 Uiso 1 1 calc GR . . . .
H59B H 0.3739 1.3031 0.4497 0.136 Uiso 1 1 calc GR . . . .
H59C H 0.4000 1.2957 0.5039 0.136 Uiso 1 1 calc GR . . . .
C60 C 0.7470(4) 1.2600(3) 0.3224(3) 0.072(2) Uani 1 1 d . . . . .
H60 H 0.7871 1.2565 0.3084 0.087 Uiso 1 1 calc R . . . .
C61 C 0.4704(5) 1.1984(4) 0.5219(4) 0.108(4) Uani 1 1 d . . . . .
H61 H 0.4342 1.2129 0.5371 0.129 Uiso 1 1 calc R . . . .
C63 C 0.2581(4) 1.2538(4) 0.3067(4) 0.087(3) Uani 1 1 d . . . . .
H63 H 0.2166 1.2629 0.2984 0.104 Uiso 1 1 calc R . . . .
C64 C 0.3895(4) 1.4651(3) 0.4750(3) 0.068(2) Uani 1 1 d . . . . .
H64 H 0.3744 1.4942 0.4953 0.081 Uiso 1 1 calc R . . . .
C65 C 0.5486(4) 1.3823(4) 0.5350(3) 0.079(2) Uani 1 1 d . . . . .
H65 H 0.5842 1.3652 0.5489 0.095 Uiso 1 1 calc R . . . .
C66 C 0.6296(4) 1.3190(4) 0.4703(4) 0.103(3) Uani 1 1 d . . . . .
H66A H 0.6401 1.3380 0.5009 0.155 Uiso 1 1 calc R . . . .
H66B H 0.6602 1.3284 0.4453 0.155 Uiso 1 1 calc R . . . .
H66C H 0.6296 1.2785 0.4757 0.155 Uiso 1 1 calc R . . . .
C68 C 0.3120(4) 1.5567(3) 0.2591(3) 0.068(2) Uani 1 1 d . . . . .
C69 C 0.5319(4) 1.3716(3) 0.4860(3) 0.0629(19) Uani 1 1 d . . . . .
C70 C 0.2063(5) 1.5316(4) 0.3978(4) 0.115(4) Uani 1 1 d . . . . .
H70A H 0.2231 1.5570 0.3731 0.173 Uiso 1 1 calc R . . . .
H70B H 0.2021 1.5514 0.4289 0.173 Uiso 1 1 calc R . . . .
H70C H 0.1656 1.5180 0.3873 0.173 Uiso 1 1 calc R . . . .
C71 C 0.4173(5) 1.5221(4) 0.2089(4) 0.093(3) Uani 1 1 d . . . . .
C73 C 0.5744(4) 1.1543(4) 0.4732(4) 0.092(3) Uani 1 1 d . . . . .
C74 C 0.7307(5) 1.4117(4) 0.2889(4) 0.109(4) Uani 1 1 d . . . . .
H74 H 0.7548 1.4395 0.2731 0.131 Uiso 1 1 calc R . . . .
C76 C 0.5036(6) 1.1570(6) 0.5449(5) 0.128(4) Uani 1 1 d . U . . .
H76 H 0.4922 1.1443 0.5765 0.154 Uiso 1 1 calc R . . . .
C77 C 0.4917(5) 1.5786(4) 0.2779(3) 0.077(2) Uani 1 1 d . . . . .
C80 C 0.5109(5) 1.4193(5) 0.5631(4) 0.099(3) Uani 1 1 d . . . . .
H80 H 0.5219 1.4268 0.5961 0.118 Uiso 1 1 calc R . . . .
C83 C 0.5559(6) 1.1336(5) 0.5198(5) 0.133(4) Uani 1 1 d . U . . .
H83 H 0.5785 1.1040 0.5343 0.159 Uiso 1 1 calc R . . . .
N7 N 0.4278(6) 1.4919(6) 0.1758(4) 0.167(5) Uani 1 1 d . . . . .
N4 N 0.5450(4) 1.5842(4) 0.2854(4) 0.117(3) Uani 1 1 d . . . . .
O8 O 0.6180(2) 1.28928(18) 0.3559(2) 0.0592(13) Uani 1 1 d . . . . .
N9 N 0.2933(3) 1.3953(3) 0.3568(2) 0.0668(17) Uani 1 1 d . . . . .
O5W O 0.5820(5) 0.8713(4) 0.2605(4) 0.172(4) Uani 1 1 d . . . . .
N10 N 0.3974(3) 1.6721(3) 0.1968(3) 0.090(2) Uani 1 1 d . . . . .
O2W O 0.1286(3) 1.5335(3) 0.2824(3) 0.127(3) Uani 1 1 d . . . . .
C92 C 0.2561(4) 1.4496(4) 0.3558(4) 0.086(3) Uani 1 1 d . . . . .
H92A H 0.2136 1.4410 0.3444 0.104 Uiso 1 1 calc R . . . .
H92B H 0.2752 1.4749 0.3315 0.104 Uiso 1 1 calc R . . . .
C101 C 0.4630(5) 1.1571(3) 0.3471(5) 0.108(4) Uani 1 1 d . . . . .
H10A H 0.4373 1.1358 0.3700 0.163 Uiso 1 1 calc GR . . . .
H10B H 0.5065 1.1548 0.3572 0.163 Uiso 1 1 calc GR . . . .
H10C H 0.4585 1.1415 0.3142 0.163 Uiso 1 1 calc GR . . . .
O4W O 0.4325(6) 0.9435(5) 0.3277(5) 0.222(6) Uani 1 1 d . . . . .
C100 C 0.5570(4) 1.4520(3) 0.3545(5) 0.106(3) Uani 1 1 d . U . . .
H10D H 0.5864 1.4716 0.3756 0.159 Uiso 1 1 calc GR . . . .
H10E H 0.5153 1.4544 0.3686 0.159 Uiso 1 1 calc GR . . . .
H10F H 0.5570 1.4692 0.3220 0.159 Uiso 1 1 calc GR . . . .
C103 C 0.7710(11) 1.4318(6) 0.4349(7) 0.076(5) Uani 0.5 1 d . . P . .
N11 N 0.7259(9) 1.4464(7) 0.4504(6) 0.096(5) Uani 0.5 1 d . . P . .
C14 C 0.8250(9) 1.4173(7) 0.4083(7) 0.095(6) Uani 0.5 1 d . . P . .
H14A H 0.8541 1.3979 0.4299 0.143 Uiso 0.5 1 calc R . P . .
H14B H 0.8445 1.4512 0.3956 0.143 Uiso 0.5 1 calc R . P . .
H14C H 0.8136 1.3928 0.3811 0.143 Uiso 0.5 1 calc R . P . .
N12 N 0.2763(15) 1.7749(12) 0.4562(11) 0.077(9) Uani 0.25 1 d . . P . .
C105 C 0.2507(13) 1.6864(13) 0.4312(10) 0.061(8) Uani 0.25 1 d . . P . .
H10G H 0.2164 1.6702 0.4500 0.092 Uiso 0.25 1 calc R . P . .
H10H H 0.2875 1.6627 0.4347 0.092 Uiso 0.25 1 calc R . P . .
H10I H 0.2390 1.6887 0.3967 0.092 Uiso 0.25 1 calc R . P . .
C104 C 0.2631(13) 1.7368(18) 0.4478(10) 0.055(8) Uani 0.25 1 d . . P . .
C108 C 0.5128(16) 0.9741(16) 0.5784(13) 0.085(10) Uani 0.25 1 d . . P . .
H10J H 0.5168 0.9417 0.6000 0.128 Uiso 0.25 1 calc R . P . .
H10K H 0.4706 0.9757 0.5653 0.128 Uiso 0.25 1 calc R . P . .
H10L H 0.5214 1.0083 0.5968 0.128 Uiso 0.25 1 calc R . P . .
N14 N 0.5835(16) 0.9782(15) 0.5021(15) 0.109(10) Uani 0.25 1 d . U P . .
C102 C 0.5560(19) 0.9692(16) 0.5391(17) 0.087(11) Uani 0.25 1 d . U P . .
O6W O 0.5953(6) 1.3352(8) 0.2108(6) 0.170(8) Uani 0.690(19) 1 d . . P A 1
O6WA O 0.5939(12) 1.2678(12) 0.2289(11) 0.145(14) Uani 0.310(19) 1 d . . P A 2
O3W O 0.6116(11) 1.2379(9) 0.6220(7) 0.183(8) Uani 0.5 1 d . U P . .
C10 C 0.4026(11) 1.2221(11) 0.6381(9) 0.115(8) Uani 0.5 1 d . . P . .
H10M H 0.3629 1.2157 0.6546 0.173 Uiso 0.5 1 calc GR . P . .
H10N H 0.4244 1.1865 0.6342 0.173 Uiso 0.5 1 calc GR . P . .
H10O H 0.3951 1.2386 0.6059 0.173 Uiso 0.5 1 calc GR . P . .
C11 C 0.4318(11) 1.2513(11) 0.6605(12) 0.114(9) Uani 0.5 1 d . . P . .
N13 N 0.4644(13) 1.2844(10) 0.6819(13) 0.206(15) Uani 0.5 1 d . . P . .


_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
Tb1 Cu2 3.5060(16) . ?
Tb1 Cu1 3.5202(16) . ?
Tb1 O1 2.379(5) . ?
Tb1 O5 2.338(4) . ?
Tb1 O2 2.364(5) . ?
Tb1 O3 2.624(5) . ?
Tb1 O4 2.530(5) . ?
Tb1 O7 2.551(5) . ?
Tb1 O6 2.590(5) . ?
Tb1 O1W 2.360(6) . ?
Tb1 O8 2.368(5) . ?
Cu2 O5 1.994(5) . ?
Cu2 N1 1.983(7) . ?
Cu2 N2 1.977(6) . ?
Cu2 O8 1.962(4) . ?
Cu2 N10 2.163(8) 3_645 ?
Cu1 O1 1.977(5) . ?
Cu1 O2 1.993(5) . ?
Cu1 N3 1.990(6) . ?
Cu1 N8 2.201(7) . ?
Cu1 N9 1.993(6) . ?
Fe1 C27 1.927(9) . ?
Fe1 C36 1.939(10) . ?
Fe1 C56 1.920(8) . ?
Fe1 C68 1.929(9) . ?
Fe1 C71 1.904(11) . ?
Fe1 C77 1.938(10) . ?
O1 C28 1.333(8) . ?
O5 C30 1.340(9) . ?
O2 C34 1.328(8) . ?
N3 C37 1.485(9) . ?
N3 C64 1.262(9) . ?
O3 C24 1.364(8) . ?
O3 C101 1.455(9) . ?
O4 C66 1.458(9) . ?
O4 C69 1.397(9) . ?
O7 C42 1.381(9) . ?
O7 C59 1.447(9) . ?
N8 C27 1.138(9) . ?
N1 C25 1.504(9) . ?
N1 C60 1.272(9) . ?
O6 C55 1.371(9) . ?
O6 C100 1.444(9) . ?
C16 C25 1.542(11) . ?
C16 C31 1.501(12) . ?
C16 C41 1.529(11) . ?
C16 C45 1.541(12) . ?
C24 C28 1.400(10) . ?
C24 C46 1.390(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C28 C58 1.419(11) . ?
N2 C31 1.470(9) . ?
N2 C57 1.268(11) . ?
C30 C42 1.401(12) . ?
C30 C73 1.366(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
N6 C68 1.158(9) . ?
C34 C44 1.420(10) . ?
C34 C69 1.385(10) . ?
C36 N5 1.141(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C43 1.480(12) . ?
C38 H38 0.9300 . ?
C38 C46 1.401(13) . ?
C38 C63 1.366(12) . ?
C40 H40 0.9300 . ?
C40 C58 1.468(11) . ?
C40 N9 1.279(9) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C61 1.358(12) . ?
C43 C47 1.536(12) . ?
C43 C70 1.533(11) . ?
C43 C92 1.500(12) . ?
C44 C52 1.407(11) . ?
C44 C64 1.430(10) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C50 1.428(11) . ?
C48 C53 1.404(11) . ?
C48 C60 1.443(10) . ?
C50 H50 0.9300 . ?
C50 C74 1.348(12) . ?
C51 H51 0.9300 . ?
C51 C55 1.377(10) . ?
C51 C74 1.393(12) . ?
C52 H52 0.9300 . ?
C52 C80 1.333(13) . ?
C53 C55 1.424(10) . ?
C53 O8 1.332(9) . ?
C56 N10 1.167(9) . ?
C57 H57 0.9300 . ?
C57 C73 1.460(12) . ?
C58 C63 1.408(11) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C61 C76 1.348(14) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C65 C69 1.383(11) . ?
C65 C80 1.401(12) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 N7 1.158(12) . ?
C73 C83 1.398(14) . ?
C74 H74 0.9300 . ?
C76 H76 0.9300 . ?
C76 C83 1.408(15) . ?
C77 N4 1.152(11) . ?
C80 H80 0.9300 . ?
C83 H83 0.9300 . ?
N9 C92 1.497(9) . ?
N10 Cu2 2.163(8) 3_655 ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C100 H10F 0.9600 . ?
C103 N11 1.10(2) . ?
C103 C14 1.39(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N12 C104 0.96(4) . ?
C105 H10G 0.9600 . ?
C105 H10H 0.9600 . ?
C105 H10I 0.9600 . ?
C105 C104 1.29(4) . ?
C108 H10J 0.9600 . ?
C108 H10K 0.9600 . ?
C108 H10L 0.9600 . ?
C108 C102 1.40(5) . ?
N14 C102 1.17(5) . ?
C10 H10M 0.9600 . ?
C10 H10N 0.9600 . ?
C10 H10O 0.9600 . ?
C10 C11 1.10(3) . ?
C11 N13 1.18(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
Cu2 Tb1 Cu1 178.10(2) . . ?
O1 Tb1 Cu2 147.83(11) . . ?
O1 Tb1 Cu1 32.40(11) . . ?
O1 Tb1 O3 63.31(16) . . ?
O1 Tb1 O4 124.80(17) . . ?
O1 Tb1 O7 78.02(17) . . ?
O1 Tb1 O6 108.73(16) . . ?
O5 Tb1 Cu2 32.78(12) . . ?
O5 Tb1 Cu1 145.43(12) . . ?
O5 Tb1 O1 129.44(17) . . ?
O5 Tb1 O2 129.08(18) . . ?
O5 Tb1 O3 72.89(18) . . ?
O5 Tb1 O4 74.54(17) . . ?
O5 Tb1 O7 64.93(16) . . ?
O5 Tb1 O6 121.80(17) . . ?
O5 Tb1 O1W 114.98(18) . . ?
O5 Tb1 O8 62.95(16) . . ?
O2 Tb1 Cu2 146.30(12) . . ?
O2 Tb1 Cu1 32.68(12) . . ?
O2 Tb1 O1 63.59(16) . . ?
O2 Tb1 O3 120.89(17) . . ?
O2 Tb1 O4 64.50(16) . . ?
O2 Tb1 O7 73.66(17) . . ?
O2 Tb1 O6 74.91(17) . . ?
O2 Tb1 O8 129.30(16) . . ?
O3 Tb1 Cu2 84.91(12) . . ?
O3 Tb1 Cu1 94.98(12) . . ?
O4 Tb1 Cu2 81.83(12) . . ?
O4 Tb1 Cu1 97.03(12) . . ?
O4 Tb1 O3 137.99(18) . . ?
O4 Tb1 O7 70.73(18) . . ?
O4 Tb1 O6 73.94(17) . . ?
O7 Tb1 Cu2 97.59(11) . . ?
O7 Tb1 Cu1 80.58(11) . . ?
O7 Tb1 O3 71.81(18) . . ?
O7 Tb1 O6 140.13(17) . . ?
O6 Tb1 Cu2 95.09(12) . . ?
O6 Tb1 Cu1 86.04(12) . . ?
O6 Tb1 O3 147.17(19) . . ?
O1W Tb1 Cu2 90.27(13) . . ?
O1W Tb1 Cu1 91.53(13) . . ?
O1W Tb1 O1 77.22(18) . . ?
O1W Tb1 O2 115.94(18) . . ?
O1W Tb1 O3 74.71(19) . . ?
O1W Tb1 O4 144.58(18) . . ?
O1W Tb1 O7 144.68(18) . . ?
O1W Tb1 O6 72.46(18) . . ?
O1W Tb1 O8 77.99(18) . . ?
O8 Tb1 Cu2 32.19(11) . . ?
O8 Tb1 Cu1 149.06(11) . . ?
O8 Tb1 O1 155.21(19) . . ?
O8 Tb1 O3 109.76(16) . . ?
O8 Tb1 O4 77.14(18) . . ?
O8 Tb1 O7 124.03(16) . . ?
O8 Tb1 O6 63.08(15) . . ?
O5 Cu2 Tb1 39.41(13) . . ?
O5 Cu2 N10 101.0(3) . 3_645 ?
N1 Cu2 Tb1 133.23(18) . . ?
N1 Cu2 O5 164.9(2) . . ?
N1 Cu2 N10 91.6(3) . 3_645 ?
N2 Cu2 Tb1 130.5(2) . . ?
N2 Cu2 O5 91.2(2) . . ?
N2 Cu2 N1 95.1(3) . . ?
N2 Cu2 N10 98.3(3) . 3_645 ?
O8 Cu2 Tb1 40.02(14) . . ?
O8 Cu2 O5 76.80(19) . . ?
O8 Cu2 N1 93.5(2) . . ?
O8 Cu2 N2 161.5(3) . . ?
O8 Cu2 N10 97.8(3) . 3_645 ?
N10 Cu2 Tb1 91.1(2) 3_645 . ?
O1 Cu1 Tb1 40.14(14) . . ?
O1 Cu1 O2 78.03(19) . . ?
O1 Cu1 N3 160.3(2) . . ?
O1 Cu1 N8 104.0(2) . . ?
O1 Cu1 N9 92.7(2) . . ?
O2 Cu1 Tb1 39.83(13) . . ?
O2 Cu1 N8 101.1(2) . . ?
N3 Cu1 Tb1 130.9(2) . . ?
N3 Cu1 O2 91.1(2) . . ?
N3 Cu1 N8 94.1(3) . . ?
N3 Cu1 N9 94.8(3) . . ?
N8 Cu1 Tb1 96.71(18) . . ?
N9 Cu1 Tb1 132.67(19) . . ?
N9 Cu1 O2 166.5(2) . . ?
N9 Cu1 N8 90.6(3) . . ?
C27 Fe1 C36 93.3(3) . . ?
C27 Fe1 C68 89.5(3) . . ?
C27 Fe1 C77 88.8(3) . . ?
C56 Fe1 C27 177.0(4) . . ?
C56 Fe1 C36 89.6(4) . . ?
C56 Fe1 C68 90.6(3) . . ?
C56 Fe1 C77 91.3(3) . . ?
C68 Fe1 C36 87.7(4) . . ?
C68 Fe1 C77 176.6(4) . . ?
C71 Fe1 C27 87.8(4) . . ?
C71 Fe1 C36 178.0(4) . . ?
C71 Fe1 C56 89.2(4) . . ?
C71 Fe1 C68 90.6(4) . . ?
C71 Fe1 C77 92.2(4) . . ?
C77 Fe1 C36 89.5(4) . . ?
Cu1 O1 Tb1 107.5(2) . . ?
C28 O1 Tb1 124.8(4) . . ?
C28 O1 Cu1 127.2(5) . . ?
Cu2 O5 Tb1 107.8(2) . . ?
C30 O5 Tb1 124.0(5) . . ?
C30 O5 Cu2 126.6(5) . . ?
Cu1 O2 Tb1 107.5(2) . . ?
C34 O2 Tb1 122.5(4) . . ?
C34 O2 Cu1 126.4(5) . . ?
C37 N3 Cu1 119.1(5) . . ?
C64 N3 Cu1 124.2(5) . . ?
C64 N3 C37 116.7(6) . . ?
C24 O3 Tb1 117.0(4) . . ?
C24 O3 C101 116.6(6) . . ?
C101 O3 Tb1 126.3(5) . . ?
C66 O4 Tb1 126.2(5) . . ?
C69 O4 Tb1 115.9(4) . . ?
C69 O4 C66 117.6(6) . . ?
C42 O7 Tb1 116.1(5) . . ?
C42 O7 C59 117.1(6) . . ?
C59 O7 Tb1 126.9(5) . . ?
C27 N8 Cu1 151.3(7) . . ?
C25 N1 Cu2 121.4(5) . . ?
C60 N1 Cu2 123.9(5) . . ?
C60 N1 C25 114.0(7) . . ?
C55 O6 Tb1 118.2(4) . . ?
C55 O6 C100 114.2(6) . . ?
C100 O6 Tb1 127.6(5) . . ?
C31 C16 C25 111.3(7) . . ?
C31 C16 C41 109.6(7) . . ?
C31 C16 C45 111.1(8) . . ?
C41 C16 C25 105.7(7) . . ?
C41 C16 C45 109.1(7) . . ?
C45 C16 C25 109.8(8) . . ?
O3 C24 C28 114.9(6) . . ?
O3 C24 C46 123.7(7) . . ?
C46 C24 C28 121.4(8) . . ?
N1 C25 C16 114.5(7) . . ?
N1 C25 H25A 108.6 . . ?
N1 C25 H25B 108.6 . . ?
C16 C25 H25A 108.6 . . ?
C16 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
N8 C27 Fe1 176.1(7) . . ?
O1 C28 C24 119.6(7) . . ?
O1 C28 C58 123.1(7) . . ?
C24 C28 C58 117.2(7) . . ?
C31 N2 Cu2 120.7(6) . . ?
C57 N2 Cu2 123.8(6) . . ?
C57 N2 C31 115.4(7) . . ?
O5 C30 C42 118.4(7) . . ?
O5 C30 C73 123.5(8) . . ?
C73 C30 C42 118.1(8) . . ?
C16 C31 H31A 108.5 . . ?
C16 C31 H31B 108.5 . . ?
N2 C31 C16 115.1(7) . . ?
N2 C31 H31A 108.5 . . ?
N2 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
O2 C34 C44 122.7(7) . . ?
O2 C34 C69 119.2(6) . . ?
C69 C34 C44 118.0(7) . . ?
N5 C36 Fe1 178.5(8) . . ?
N3 C37 H37A 108.3 . . ?
N3 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C43 C37 N3 115.7(6) . . ?
C43 C37 H37A 108.3 . . ?
C43 C37 H37B 108.3 . . ?
C46 C38 H38 120.1 . . ?
C63 C38 H38 120.1 . . ?
C63 C38 C46 119.9(9) . . ?
C58 C40 H40 116.1 . . ?
N9 C40 H40 116.1 . . ?
N9 C40 C58 127.9(8) . . ?
C16 C41 H41A 109.5 . . ?
C16 C41 H41B 109.5 . . ?
C16 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O7 C42 C30 115.3(8) . . ?
C61 C42 O7 123.0(8) . . ?
C61 C42 C30 121.8(9) . . ?
C37 C43 C47 111.9(8) . . ?
C37 C43 C70 108.4(7) . . ?
C37 C43 C92 111.7(7) . . ?
C70 C43 C47 106.6(8) . . ?
C92 C43 C47 109.4(8) . . ?
C92 C43 C70 108.7(8) . . ?
C34 C44 C64 123.0(7) . . ?
C52 C44 C34 119.5(8) . . ?
C52 C44 C64 117.2(7) . . ?
C16 C45 H45A 109.5 . . ?
C16 C45 H45B 109.5 . . ?
C16 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C24 C46 C38 120.2(8) . . ?
C24 C46 H46 119.9 . . ?
C38 C46 H46 119.9 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C60 116.5(8) . . ?
C53 C48 C50 119.7(7) . . ?
C53 C48 C60 123.8(7) . . ?
C48 C50 H50 119.6 . . ?
C74 C50 C48 120.7(9) . . ?
C74 C50 H50 119.6 . . ?
C55 C51 H51 119.6 . . ?
C55 C51 C74 120.7(8) . . ?
C74 C51 H51 119.6 . . ?
C44 C52 H52 119.8 . . ?
C80 C52 C44 120.5(8) . . ?
C80 C52 H52 119.8 . . ?
C48 C53 C55 117.8(7) . . ?
O8 C53 C48 123.9(7) . . ?
O8 C53 C55 118.1(7) . . ?
O6 C55 C51 126.1(7) . . ?
O6 C55 C53 113.5(6) . . ?
C51 C55 C53 120.4(8) . . ?
N10 C56 Fe1 175.9(9) . . ?
N2 C57 H57 115.7 . . ?
N2 C57 C73 128.5(8) . . ?
C73 C57 H57 115.7 . . ?
C28 C58 C40 123.3(7) . . ?
C63 C58 C28 120.7(7) . . ?
C63 C58 C40 115.9(8) . . ?
O7 C59 H59A 109.5 . . ?
O7 C59 H59B 109.5 . . ?
O7 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N1 C60 C48 128.2(8) . . ?
N1 C60 H60 115.9 . . ?
C48 C60 H60 115.9 . . ?
C42 C61 H61 119.3 . . ?
C76 C61 C42 121.3(11) . . ?
C76 C61 H61 119.3 . . ?
C38 C63 C58 120.3(9) . . ?
C38 C63 H63 119.8 . . ?
C58 C63 H63 119.8 . . ?
N3 C64 C44 128.4(7) . . ?
N3 C64 H64 115.8 . . ?
C44 C64 H64 115.8 . . ?
C69 C65 H65 120.7 . . ?
C69 C65 C80 118.7(8) . . ?
C80 C65 H65 120.7 . . ?
O4 C66 H66A 109.5 . . ?
O4 C66 H66B 109.5 . . ?
O4 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N6 C68 Fe1 178.8(9) . . ?
C34 C69 O4 114.4(6) . . ?
C65 C69 O4 123.8(7) . . ?
C65 C69 C34 121.7(7) . . ?
C43 C70 H70A 109.5 . . ?
C43 C70 H70B 109.5 . . ?
C43 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N7 C71 Fe1 175.9(11) . . ?
C30 C73 C57 123.3(8) . . ?
C30 C73 C83 119.7(9) . . ?
C83 C73 C57 116.9(9) . . ?
C50 C74 C51 120.3(9) . . ?
C50 C74 H74 119.8 . . ?
C51 C74 H74 119.8 . . ?
C61 C76 H76 121.0 . . ?
C61 C76 C83 118.0(12) . . ?
C83 C76 H76 121.0 . . ?
N4 C77 Fe1 178.6(9) . . ?
C52 C80 C65 121.6(9) . . ?
C52 C80 H80 119.2 . . ?
C65 C80 H80 119.2 . . ?
C73 C83 C76 120.9(11) . . ?
C73 C83 H83 119.6 . . ?
C76 C83 H83 119.6 . . ?
Cu2 O8 Tb1 107.8(2) . . ?
C53 O8 Tb1 125.4(4) . . ?
C53 O8 Cu2 126.6(5) . . ?
C40 N9 Cu1 124.2(6) . . ?
C40 N9 C92 117.4(7) . . ?
C92 N9 Cu1 118.0(5) . . ?
C56 N10 Cu2 149.2(7) . 3_655 ?
C43 C92 H92A 108.3 . . ?
C43 C92 H92B 108.3 . . ?
N9 C92 C43 116.0(7) . . ?
N9 C92 H92A 108.3 . . ?
N9 C92 H92B 108.3 . . ?
H92A C92 H92B 107.4 . . ?
O3 C101 H10A 109.5 . . ?
O3 C101 H10B 109.5 . . ?
O3 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O6 C100 H10D 109.5 . . ?
O6 C100 H10E 109.5 . . ?
O6 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
N11 C103 C14 171(2) . . ?
C103 C14 H14A 109.5 . . ?
C103 C14 H14B 109.5 . . ?
C103 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C104 C105 H10G 109.5 . . ?
C104 C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
N12 C104 C105 172(4) . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C102 C108 H10J 109.5 . . ?
C102 C108 H10K 109.5 . . ?
C102 C108 H10L 109.5 . . ?
N14 C102 C108 162(4) . . ?
H10M C10 H10N 109.5 . . ?
H10M C10 H10O 109.5 . . ?
H10N C10 H10O 109.5 . . ?
C11 C10 H10M 109.5 . . ?
C11 C10 H10N 109.5 . . ?
C11 C10 H10O 109.5 . . ?
C10 C11 N13 176(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
