# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_Fe2Gd2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H96 Cl2 Fe2 Gd2 N10 O34'
_chemical_formula_weight         2214.73

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.285(5)
_cell_length_b                   12.307(5)
_cell_length_c                   15.748(5)
_cell_angle_alpha                76.953(5)
_cell_angle_beta                 70.139(5)
_cell_angle_gamma                88.562(5)
_cell_volume                     2178.1(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2417
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.74

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    1.983
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.632382
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12391
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8359
_reflns_number_gt                6474
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
All the 34 least-square restraints are given below
EADP O3A O3B 
EADP c18 c19 
EADP C16 C17 
ISOR 0 0 C19 C17 
DANG 1.889874 0.02 C22 H8 
DFIX 0.85 0.01 O8 H8 
DFIX 1.37 0.01 C17 O4B 
DFIX 1.37 0.01 C17 O4A 
DFIX 1.37 0.01 C19 O3B 
DFIX 1.4 0.01 C19 O3A 
DFIX 1.53 0.01 C16 C17 
DFIX 1.53 0.01 C18 C19 
dang 1.90 0.02 c38 H5o 
dfix 0.88 0.01 o5 h5o 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0521P)²+26.4295P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8353
_refine_ls_number_parameters     595
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1443
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.08377(4) 1.10201(4) 0.52978(3) 0.028 Uani 1 1 d . . .
Fe1 Fe 0.09816(13) 0.99194(11) 0.75426(9) 0.035 Uani 1 1 d . . .
Cl1 Cl 0.4599(5) 0.4701(4) 0.7762(3) 0.107 Uani 1 1 d . . .
N1 N 0.1644(8) 1.1427(6) 0.7656(5) 0.037 Uani 1 1 d . . .
N2 N 0.2973(7) 1.0947(7) 0.4226(6) 0.038 Uani 1 1 d . . .
N3 N 0.0212(7) 1.3045(6) 0.4250(6) 0.036 Uani 1 1 d . . .
N4 N 0.2479(10) 0.7237(10) 0.9535(8) 0.069 Uani 1 1 d . . .
N5 N 0.0215(7) 0.8366(6) 0.7628(5) 0.032 Uani 1 1 d . . .
O5 O -0.0290(6) 0.9717(5) 0.8749(5) 0.039 Uani 1 1 d D . .
O1 O 0.0127(6) 1.1084(5) 0.6892(4) 0.038 Uani 1 1 d . . .
O2 O 0.2201(6) 0.9224(5) 0.7945(5) 0.039 Uani 1 1 d . . .
O6 O 0.1750(6) 0.9838(5) 0.6204(4) 0.034 Uani 1 1 d . . .
O8 O 0.2071(6) 1.2543(6) 0.5249(5) 0.041 Uani 1 1 d D . .
O7 O 0.0946(5) 0.9764(5) 0.4410(4) 0.027 Uani 1 1 d . . .
O9 O -0.0221(5) 1.2761(5) 0.5123(4) 0.030 Uani 1 1 d . . .
O11 O 0.0033(6) 1.3936(5) 0.3795(5) 0.040 Uani 1 1 d . . .
O15 O 0.3382(15) 0.4291(11) 0.7936(12) 0.150 Uani 1 1 d . . .
O14 O 0.4804(19) 0.5709(11) 0.7124(10) 0.183 Uani 1 1 d . . .
O12 O 0.4583(13) 0.4931(11) 0.8634(9) 0.120 Uani 1 1 d . . .
O13 O 0.5383(18) 0.3844(12) 0.7530(11) 0.162 Uani 1 1 d . . .
O10 O 0.0889(6) 1.2356(5) 0.3855(4) 0.036 Uani 1 1 d . . .
O18 O 0.1692(7) 0.4609(6) 0.5341(6) 0.054 Uani 1 1 d . . .
H18 H 0.1184 0.4880 0.5712 0.081 Uiso 1 1 calc R . .
O4A O 0.3490(15) 0.5425(12) 1.0908(12) 0.076 Uani 0.60 1 d PDU . .
H4A H 0.3867 0.5206 1.1248 0.114 Uiso 0.60 1 calc PR . .
O3A O 0.0477(14) 0.6236(14) 0.9164(10) 0.070 Uani 0.55 1 d PD . .
H3A H 0.0184 0.6209 0.9721 0.105 Uiso 0.55 1 calc PR . .
O4B O 0.4533(16) 0.666(2) 1.0186(16) 0.076 Uani 0.40 1 d PDU . .
H4B H 0.4624 0.6168 0.9892 0.114 Uiso 0.40 1 calc PR . .
O3B O 0.1008(15) 0.4994(13) 0.9190(12) 0.051 Uani 0.45 1 d PD . .
H3B H 0.1450 0.4540 0.8968 0.077 Uiso 0.45 1 calc PR . .
C7 C 0.2630(11) 1.1600(9) 0.7745(7) 0.047 Uani 1 1 d . . .
H7 H 0.2866 1.2338 0.7671 0.056 Uiso 1 1 calc R . .
C1 C 0.0032(10) 1.2047(8) 0.7203(7) 0.042 Uani 1 1 d . . .
C2 C -0.0825(10) 1.2796(8) 0.7146(7) 0.043 Uani 1 1 d . . .
H2 H -0.1396 1.2632 0.6922 0.052 Uiso 1 1 calc R . .
C3 C -0.0819(11) 1.3788(9) 0.7425(7) 0.051 Uani 1 1 d . . .
H3 H -0.1371 1.4303 0.7365 0.061 Uiso 1 1 calc R . .
C4 C -0.0005(12) 1.4010(8) 0.7788(7) 0.057 Uani 1 1 d . . .
H4 H -0.0014 1.4678 0.7972 0.068 Uiso 1 1 calc R . .
C5 C 0.0832(10) 1.3267(7) 0.7890(7) 0.041 Uani 1 1 d . . .
H5 H 0.1357 1.3414 0.8164 0.049 Uiso 1 1 calc R . .
C6 C 0.0867(10) 1.2283(8) 0.7569(7) 0.043 Uani 1 1 d . . .
C8 C 0.3385(10) 1.0768(9) 0.7944(7) 0.041 Uani 1 1 d . . .
C9 C 0.4363(10) 1.1105(10) 0.8120(7) 0.047 Uani 1 1 d . . .
H9 H 0.4546 1.1865 0.8009 0.056 Uiso 1 1 calc R . .
C10 C 0.5049(10) 1.0358(11) 0.8445(7) 0.051 Uani 1 1 d . . .
C11 C 0.6071(11) 1.0724(13) 0.8647(8) 0.068 Uani 1 1 d . . .
H11A H 0.6290 1.1493 0.8334 0.102 Uiso 1 1 calc R . .
H11B H 0.6707 1.0271 0.8431 0.102 Uiso 1 1 calc R . .
H11C H 0.5869 1.0644 0.9303 0.102 Uiso 1 1 calc R . .
C12 C 0.3094(9) 0.9622(8) 0.8084(6) 0.037 Uani 1 1 d . . .
C13 C 0.3823(10) 0.8829(10) 0.8438(7) 0.047 Uani 1 1 d . . .
C14 C 0.4745(10) 0.9210(11) 0.8612(7) 0.050 Uani 1 1 d . . .
H14 H 0.5192 0.8690 0.8850 0.060 Uiso 1 1 calc R . .
C15 C 0.3493(12) 0.7598(10) 0.8619(9) 0.062 Uani 1 1 d . . .
H15A H 0.4153 0.7162 0.8649 0.074 Uiso 1 1 calc R . .
H15B H 0.3274 0.7461 0.8114 0.074 Uiso 1 1 calc R . .
C16 C 0.2070(17) 0.6072(16) 0.9711(12) 0.109 Uani 1 1 d D . .
H16A H 0.1477 0.5854 1.0319 0.130 Uiso 1 1 calc R . .
H16B H 0.2707 0.5586 0.9692 0.130 Uiso 1 1 calc R . .
C17 C 0.1582(14) 0.5974(14) 0.8970(13) 0.109 Uani 1 1 d DU . .
H17 H 0.2095 0.6232 0.8325 0.130 Uiso 1 1 calc R . .
C18 C 0.2702(16) 0.7406(14) 1.0366(12) 0.098 Uani 1 1 d D . .
H18A H 0.1960 0.7399 1.0852 0.118 Uiso 1 1 calc R . .
H18B H 0.3072 0.8147 1.0212 0.118 Uiso 1 1 calc R . .
C19 C 0.3438(14) 0.6583(12) 1.0762(12) 0.098 Uani 1 1 d DU . .
H19 H 0.3454 0.6783 1.1326 0.118 Uiso 1 1 calc R . .
C20 C 0.2863(10) 1.0571(10) 0.3417(7) 0.047 Uani 1 1 d . . .
H20A H 0.3612 1.0359 0.3052 0.056 Uiso 1 1 calc R . .
H20B H 0.2622 1.1184 0.3024 0.056 Uiso 1 1 calc R . .
O17 O 0.0816(9) 0.8723(8) 0.0044(6) 0.063 Uani 1 1 d G . .
H17A H 0.0625 0.9092 -0.0404 0.095 Uiso 1 1 d G . .
H17B H 0.0588 0.9043 0.0495 0.095 Uiso 1 1 d G . .
C21 C 0.1986(8) 0.9584(8) 0.3734(6) 0.032 Uani 1 1 d . . .
H21A H 0.1820 0.9456 0.3204 0.038 Uiso 1 1 calc R . .
H21B H 0.2317 0.8919 0.3989 0.038 Uiso 1 1 calc R . .
C22 C 0.3290(9) 1.2639(9) 0.4721(9) 0.051 Uani 1 1 d D . .
H22A H 0.3717 1.2262 0.5109 0.061 Uiso 1 1 calc R . .
H22B H 0.3559 1.3420 0.4505 0.061 Uiso 1 1 calc R . .
C23 C 0.3498(9) 1.2118(8) 0.3905(8) 0.051 Uani 1 1 d . . .
H23A H 0.3158 1.2558 0.3475 0.062 Uiso 1 1 calc R . .
H23B H 0.4325 1.2112 0.3582 0.062 Uiso 1 1 calc R . .
C24 C 0.3767(10) 1.0222(9) 0.4634(8) 0.044 Uani 1 1 d . . .
H24A H 0.4475 1.0166 0.4132 0.053 Uiso 1 1 calc R . .
H24B H 0.3972 1.0597 0.5043 0.053 Uiso 1 1 calc R . .
C25 C 0.3296(8) 0.9073(8) 0.5162(7) 0.031 Uani 1 1 d . . .
C26 C 0.2288(8) 0.8910(8) 0.5950(7) 0.033 Uani 1 1 d . . .
C27 C 0.1842(9) 0.7838(7) 0.6452(6) 0.032 Uani 1 1 d . . .
C28 C 0.2446(9) 0.6905(8) 0.6159(7) 0.036 Uani 1 1 d . . .
H28 H 0.2154 0.6186 0.6493 0.044 Uiso 1 1 calc R . .
C29 C 0.3430(9) 0.7036(8) 0.5410(8) 0.039 Uani 1 1 d . . .
C30 C 0.3856(9) 0.8149(8) 0.4898(8) 0.040 Uani 1 1 d . . .
H30 H 0.4523 0.8255 0.4376 0.048 Uiso 1 1 calc R . .
C31 C 0.4119(9) 0.6052(9) 0.5124(9) 0.050 Uani 1 1 d . . .
H31A H 0.4720 0.5938 0.5390 0.075 Uiso 1 1 calc R . .
H31B H 0.4459 0.6208 0.4459 0.075 Uiso 1 1 calc R . .
H31C H 0.3611 0.5392 0.5340 0.075 Uiso 1 1 calc R . .
C32 C 0.0750(8) 0.7602(8) 0.7216(6) 0.031 Uani 1 1 d . . .
H32 H 0.0419 0.6876 0.7420 0.038 Uiso 1 1 calc R . .
C33 C -0.0857(10) 0.8130(8) 0.8350(7) 0.038 Uani 1 1 d . . .
C34 C -0.1663(10) 0.7256(9) 0.8522(7) 0.045 Uani 1 1 d . . .
H34 H -0.1517 0.6773 0.8125 0.054 Uiso 1 1 calc R . .
C35 C -0.2675(10) 0.7105(10) 0.9279(8) 0.050 Uani 1 1 d . . .
H35 H -0.3209 0.6517 0.9403 0.060 Uiso 1 1 calc R . .
C36 C -0.2877(11) 0.7853(10) 0.9851(8) 0.055 Uani 1 1 d . . .
H36 H -0.3556 0.7753 1.0364 0.066 Uiso 1 1 calc R . .
C37 C -0.2123(10) 0.8722(10) 0.9691(7) 0.048 Uani 1 1 d . . .
H37 H -0.2297 0.9212 1.0084 0.058 Uiso 1 1 calc R . .
C38 C -0.1092(9) 0.8886(9) 0.8943(7) 0.038 Uani 1 1 d D . .
C40 C 0.1899(12) 0.5249(10) 0.4453(10) 0.065 Uani 1 1 d . . .
H40A H 0.1190 0.5303 0.4321 0.098 Uiso 1 1 calc R . .
H40B H 0.2458 0.4905 0.4015 0.098 Uiso 1 1 calc R . .
H40C H 0.2194 0.5983 0.4407 0.098 Uiso 1 1 calc R . .
H8 H 0.188(4) 1.314(5) 0.544(8) 0.098 Uiso 1 1 d D . .
H5O H 0.036(8) 0.951(4) 0.884(15) 0.198 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O7 2.273(6) 2_576 ?
Gd1 O7 2.281(6) . ?
Gd1 O6 2.340(6) . ?
Gd1 O1 2.380(6) . ?
Gd1 O8 2.412(7) . ?
Gd1 O10 2.468(6) . ?
Gd1 O9 2.489(6) . ?
Gd1 N2 2.605(8) . ?
Gd1 N3 2.904(8) . ?
Gd1 Gd1 3.7489(13) 2_576 ?
Fe1 O2 1.927(7) . ?
Fe1 O5 1.975(7) . ?
Fe1 O6 2.021(6) . ?
Fe1 O1 2.049(6) . ?
Fe1 N5 2.109(8) . ?
Fe1 N1 2.112(8) . ?
Cl1 O14 1.376(12) . ?
Cl1 O13 1.434(16) . ?
Cl1 O12 1.456(12) . ?
Cl1 O15 1.504(15) . ?
N1 C7 1.293(14) . ?
N1 C6 1.419(13) . ?
N2 C23 1.498(12) . ?
N2 C20 1.499(13) . ?
N2 C24 1.511(13) . ?
N3 O11 1.227(9) . ?
N3 O9 1.261(10) . ?
N3 O10 1.285(10) . ?
N4 C16 1.46(2) . ?
N4 C18 1.485(19) . ?
N4 C15 1.532(16) . ?
N5 C32 1.301(11) . ?
N5 C33 1.401(13) . ?
O5 C38 1.346(13) . ?
O1 C1 1.370(11) . ?
O2 C12 1.314(12) . ?
O6 C26 1.375(11) . ?
O8 C22 1.437(13) . ?
O7 C21 1.408(10) . ?
O7 Gd1 2.273(6) 2_576 ?
O18 C40 1.382(15) . ?
O4A C19 1.394(9) . ?
O3A C17 1.334(10) . ?
O4B C19 1.334(10) . ?
O3B C17 1.327(10) . ?
C7 C8 1.419(15) . ?
C1 C2 1.394(14) . ?
C1 C6 1.400(15) . ?
C2 C3 1.388(14) . ?
C3 C4 1.370(18) . ?
C4 C5 1.384(15) . ?
C5 C6 1.408(12) . ?
C8 C9 1.412(15) . ?
C8 C12 1.413(14) . ?
C9 C10 1.364(16) . ?
C10 C14 1.413(17) . ?
C10 C11 1.498(17) . ?
C12 C13 1.455(14) . ?
C13 C14 1.368(16) . ?
C13 C15 1.516(17) . ?
C16 C17 1.509(10) . ?
C18 C19 1.512(9) . ?
C20 C21 1.520(14) . ?
C22 C23 1.506(17) . ?
C24 C25 1.487(14) . ?
C25 C30 1.385(13) . ?
C25 C26 1.403(14) . ?
C26 C27 1.391(13) . ?
C27 C28 1.431(12) . ?
C27 C32 1.448(14) . ?
C28 C29 1.354(15) . ?
C29 C30 1.433(15) . ?
C29 C31 1.523(13) . ?
C33 C34 1.396(15) . ?
C33 C38 1.420(13) . ?
C34 C35 1.381(15) . ?
C35 C36 1.390(16) . ?
C36 C37 1.355(16) . ?
C37 C38 1.387(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Gd1 O7 69.2(2) 2_576 . ?
O7 Gd1 O6 108.5(2) 2_576 . ?
O7 Gd1 O6 91.6(2) . . ?
O7 Gd1 O1 85.1(2) 2_576 . ?
O7 Gd1 O1 138.8(2) . . ?
O6 Gd1 O1 66.1(2) . . ?
O7 Gd1 O8 151.1(2) 2_576 . ?
O7 Gd1 O8 135.6(2) . . ?
O6 Gd1 O8 88.0(2) . . ?
O1 Gd1 O8 80.3(3) . . ?
O7 Gd1 O10 95.1(2) 2_576 . ?
O7 Gd1 O10 81.9(2) . . ?
O6 Gd1 O10 151.5(2) . . ?
O1 Gd1 O10 133.6(2) . . ?
O8 Gd1 O10 77.8(2) . . ?
O7 Gd1 O9 81.3(2) 2_576 . ?
O7 Gd1 O9 122.1(2) . . ?
O6 Gd1 O9 145.7(2) . . ?
O1 Gd1 O9 82.8(2) . . ?
O8 Gd1 O9 72.3(2) . . ?
O10 Gd1 O9 51.7(2) . . ?
O7 Gd1 N2 139.1(2) 2_576 . ?
O7 Gd1 N2 69.9(2) . . ?
O6 Gd1 N2 73.6(2) . . ?
O1 Gd1 N2 128.6(3) . . ?
O8 Gd1 N2 67.5(3) . . ?
O10 Gd1 N2 78.2(2) . . ?
O9 Gd1 N2 120.7(2) . . ?
O7 Gd1 N3 88.9(2) 2_576 . ?
O7 Gd1 N3 103.4(2) . . ?
O6 Gd1 N3 160.3(2) . . ?
O1 Gd1 N3 107.8(2) . . ?
O8 Gd1 N3 72.4(2) . . ?
O10 Gd1 N3 26.1(2) . . ?
O9 Gd1 N3 25.6(2) . . ?
N2 Gd1 N3 99.4(3) . . ?
O7 Gd1 Gd1 34.65(14) 2_576 2_576 ?
O7 Gd1 Gd1 34.51(15) . 2_576 ?
O6 Gd1 Gd1 102.13(16) . 2_576 ?
O1 Gd1 Gd1 113.93(18) . 2_576 ?
O8 Gd1 Gd1 164.93(18) . 2_576 ?
O10 Gd1 Gd1 88.17(16) . 2_576 ?
O9 Gd1 Gd1 103.42(15) . 2_576 ?
N2 Gd1 Gd1 104.42(19) . 2_576 ?
N3 Gd1 Gd1 97.40(15) . 2_576 ?
O2 Fe1 O5 100.2(3) . . ?
O2 Fe1 O6 95.0(3) . . ?
O5 Fe1 O6 156.2(3) . . ?
O2 Fe1 O1 160.3(3) . . ?
O5 Fe1 O1 92.5(3) . . ?
O6 Fe1 O1 78.5(3) . . ?
O2 Fe1 N5 92.5(3) . . ?
O5 Fe1 N5 79.2(3) . . ?
O6 Fe1 N5 81.9(3) . . ?
O1 Fe1 N5 104.8(3) . . ?
O2 Fe1 N1 85.9(3) . . ?
O5 Fe1 N1 93.5(3) . . ?
O6 Fe1 N1 105.8(3) . . ?
O1 Fe1 N1 78.2(3) . . ?
N5 Fe1 N1 172.2(3) . . ?
O14 Cl1 O13 117.1(13) . . ?
O14 Cl1 O12 107.1(9) . . ?
O13 Cl1 O12 109.9(9) . . ?
O14 Cl1 O15 106.9(11) . . ?
O13 Cl1 O15 109.7(10) . . ?
O12 Cl1 O15 105.5(10) . . ?
C7 N1 C6 123.0(9) . . ?
C7 N1 Fe1 127.0(7) . . ?
C6 N1 Fe1 109.9(7) . . ?
C23 N2 C20 109.3(9) . . ?
C23 N2 C24 107.4(8) . . ?
C20 N2 C24 110.9(8) . . ?
C23 N2 Gd1 107.2(6) . . ?
C20 N2 Gd1 104.1(6) . . ?
C24 N2 Gd1 117.8(6) . . ?
O11 N3 O9 122.9(8) . . ?
O11 N3 O10 121.0(8) . . ?
O9 N3 O10 116.0(7) . . ?
O11 N3 Gd1 175.0(6) . . ?
O9 N3 Gd1 58.5(4) . . ?
O10 N3 Gd1 57.7(4) . . ?
C16 N4 C18 108.6(11) . . ?
C16 N4 C15 112.4(13) . . ?
C18 N4 C15 115.0(12) . . ?
C32 N5 C33 121.7(8) . . ?
C32 N5 Fe1 124.9(7) . . ?
C33 N5 Fe1 111.7(6) . . ?
C38 O5 Fe1 116.1(6) . . ?
C1 O1 Fe1 111.6(6) . . ?
C1 O1 Gd1 124.2(6) . . ?
Fe1 O1 Gd1 106.4(3) . . ?
C12 O2 Fe1 133.2(6) . . ?
C26 O6 Fe1 122.8(5) . . ?
C26 O6 Gd1 122.1(5) . . ?
Fe1 O6 Gd1 108.8(3) . . ?
C22 O8 Gd1 121.4(6) . . ?
C21 O7 Gd1 126.3(5) . 2_576 ?
C21 O7 Gd1 122.7(5) . . ?
Gd1 O7 Gd1 110.8(2) 2_576 . ?
N3 O9 Gd1 95.9(5) . . ?
N3 O10 Gd1 96.2(5) . . ?
N1 C7 C8 126.0(10) . . ?
O1 C1 C2 123.1(10) . . ?
O1 C1 C6 117.0(9) . . ?
C2 C1 C6 119.8(9) . . ?
C3 C2 C1 119.6(11) . . ?
C4 C3 C2 120.2(11) . . ?
C3 C4 C5 121.9(10) . . ?
C4 C5 C6 118.3(11) . . ?
C1 C6 C5 120.1(10) . . ?
C1 C6 N1 115.0(9) . . ?
C5 C6 N1 124.7(10) . . ?
C9 C8 C12 120.5(10) . . ?
C9 C8 C7 117.8(10) . . ?
C12 C8 C7 121.2(10) . . ?
C10 C9 C8 122.4(11) . . ?
C9 C10 C14 117.5(11) . . ?
C9 C10 C11 122.0(12) . . ?
C14 C10 C11 120.5(12) . . ?
O2 C12 C8 125.1(9) . . ?
O2 C12 C13 118.1(9) . . ?
C8 C12 C13 116.8(10) . . ?
C14 C13 C12 119.8(11) . . ?
C14 C13 C15 123.0(11) . . ?
C12 C13 C15 117.1(10) . . ?
C13 C14 C10 122.9(11) . . ?
C13 C15 N4 110.2(11) . . ?
N4 C16 C17 108.1(14) . . ?
O3B C17 O3A 76.3(14) . . ?
O3B C17 C16 110.6(16) . . ?
O3A C17 C16 113.5(17) . . ?
N4 C18 C19 117.6(14) . . ?
O4B C19 O4A 87.4(16) . . ?
O4B C19 C18 111.9(18) . . ?
O4A C19 C18 133.1(17) . . ?
N2 C20 C21 111.3(8) . . ?
O7 C21 C20 111.9(7) . . ?
O8 C22 C23 109.3(9) . . ?
N2 C23 C22 110.2(9) . . ?
C25 C24 N2 116.1(8) . . ?
C30 C25 C26 119.0(9) . . ?
C30 C25 C24 120.7(9) . . ?
C26 C25 C24 120.3(8) . . ?
O6 C26 C27 121.1(9) . . ?
O6 C26 C25 118.1(8) . . ?
C27 C26 C25 120.8(9) . . ?
C26 C27 C28 118.6(9) . . ?
C26 C27 C32 123.9(8) . . ?
C28 C27 C32 117.3(9) . . ?
C29 C28 C27 122.0(9) . . ?
C28 C29 C30 118.1(9) . . ?
C28 C29 C31 122.5(10) . . ?
C30 C29 C31 119.4(10) . . ?
C25 C30 C29 121.5(10) . . ?
N5 C32 C27 122.4(9) . . ?
C34 C33 N5 126.7(9) . . ?
C34 C33 C38 119.8(10) . . ?
N5 C33 C38 113.4(9) . . ?
C35 C34 C33 120.5(10) . . ?
C34 C35 C36 118.4(11) . . ?
C37 C36 C35 122.5(11) . . ?
C36 C37 C38 120.4(10) . . ?
O5 C38 C37 123.8(9) . . ?
O5 C38 C33 117.7(9) . . ?
C37 C38 C33 118.4(10) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         2.019
_refine_diff_density_min         -2.202
_refine_diff_density_rms         0.211
_database_code_depnum_ccdc_archive 'CCDC 1003325'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Fe2Dy2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H86 Cl2 Dy2 Fe2 N10 O34'
_chemical_formula_weight         2215.17

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.269(5)
_cell_length_b                   12.291(5)
_cell_length_c                   15.695(5)
_cell_angle_alpha                77.011(5)
_cell_angle_beta                 70.165(5)
_cell_angle_gamma                88.607(5)
_cell_volume                     2165.9(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8971
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.26

_exptl_crystal_description       rectangular
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1114
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16599
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         26.50
_reflns_number_total             8929
_reflns_number_gt                7705
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
All the least square restraints are given below
EADP C19A C19B O4A 
EADP C17A C17B O3A 
EADP N2 C16 
DANG 1.897785 0.02 C76 H11 
DANG 1.8 0.01 C20 H1 
DFIX 0.85 0.01 O11 H11 
DFIX 2.05 0.01 Fe1 H1 
DFIX 0.85 0.01 O5 H1 
DFIX 2.1 0.01 O4A O4B  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0540P)²+4.6424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8929
_refine_ls_number_parameters     603
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.916348(17) 0.398933(16) 0.971114(15) 0.015 Uani 1 1 d . . .
Fe1 Fe 0.90302(6) 0.50725(5) 0.74727(5) 0.022 Uani 1 1 d D . .
O7 O 1.0930(3) 0.4765(3) 0.9401(2) 0.019 Uani 1 1 d . . .
O8 O 1.0228(3) 0.2270(3) 0.9870(2) 0.022 Uani 1 1 d . . .
O6 O 0.8260(3) 0.5173(2) 0.8808(2) 0.020 Uani 1 1 d . . .
O10 O 0.9111(3) 0.2664(3) 1.1146(2) 0.024 Uani 1 1 d . . .
O11 O 0.7942(3) 0.2480(3) 0.9754(3) 0.028 Uani 1 1 d D . .
H11 H 0.819(2) 0.1847(17) 0.967(4) 0.042 Uiso 1 1 d D . .
O1 O 0.9874(3) 0.3900(2) 0.8129(2) 0.022 Uani 1 1 d . . .
O2S O 0.8314(3) 1.0427(3) -0.0359(3) 0.039 Uani 1 1 d . . .
H2S H 0.8905 1.0245 -0.0725 0.059 Uiso 1 1 calc R . .
O9 O 0.9961(3) 0.1088(3) 1.1192(2) 0.026 Uani 1 1 d . . .
N4 N 1.2966(3) 0.5947(3) 0.9222(3) 0.023 Uani 1 1 d . . .
C10 C 0.4958(5) 0.4637(6) 0.6565(4) 0.042 Uani 1 1 d . . .
O2 O 0.7810(3) 0.5773(3) 0.7063(2) 0.029 Uani 1 1 d . . .
C11 C 0.3935(5) 0.4263(8) 0.6362(5) 0.059 Uani 1 1 d . . .
H11A H 0.4131 0.4359 0.5702 0.089 Uiso 1 1 calc R . .
H11B H 0.3289 0.4703 0.6591 0.089 Uiso 1 1 calc R . .
H11C H 0.3729 0.3489 0.6663 0.089 Uiso 1 1 calc R . .
C36 C 1.3444(4) 0.2046(4) 1.0402(4) 0.027 Uani 1 1 d . . .
O5 O 1.0303(3) 0.5273(3) 0.6258(2) 0.028 Uani 1 1 d D . .
C24 C 1.1663(5) 0.7739(4) 0.6483(4) 0.031 Uani 1 1 d . . .
H24 H 1.1513 0.8228 0.6879 0.037 Uiso 1 1 calc R . .
N3 N 0.9798(4) 0.6630(3) 0.7373(3) 0.022 Uani 1 1 d . . .
C20 C 1.1103(5) 0.6112(4) 0.6061(4) 0.028 Uani 1 1 d D . .
N1 N 0.8369(4) 0.3569(3) 0.7359(3) 0.028 Uani 1 1 d . . .
C5 C 0.9166(5) 0.1725(4) 0.7131(4) 0.033 Uani 1 1 d . . .
H5 H 0.8625 0.1573 0.6871 0.039 Uiso 1 1 calc R . .
C9 C 0.5654(5) 0.3896(6) 0.6898(4) 0.039 Uani 1 1 d . . .
H9 H 0.5467 0.3135 0.7019 0.047 Uiso 1 1 calc R . .
C34 C 1.3268(4) 0.4066(4) 1.0156(4) 0.023 Uani 1 1 d . . .
C25 C 1.0875(4) 0.6870(4) 0.6644(3) 0.025 Uani 1 1 d . . .
C35 C 1.3839(4) 0.3132(4) 0.9895(4) 0.026 Uani 1 1 d . . .
H35 H 1.4503 0.3239 0.9367 0.031 Uiso 1 1 calc R . .
C37 C 1.2437(4) 0.1906(4) 1.1162(4) 0.025 Uani 1 1 d . . .
H37 H 1.2147 0.1186 1.1496 0.030 Uiso 1 1 calc R . .
C14 C 0.6916(5) 0.5386(4) 0.6920(3) 0.028 Uani 1 1 d . . .
C30 C 1.2844(4) 0.5565(5) 0.8420(4) 0.030 Uani 1 1 d . . .
H30A H 1.3594 0.5356 0.8051 0.036 Uiso 1 1 calc R . .
H30B H 1.2604 0.6180 0.8027 0.036 Uiso 1 1 calc R . .
C33 C 1.3741(4) 0.5231(4) 0.9624(4) 0.027 Uani 1 1 d . . .
H33A H 1.3946 0.5603 1.0036 0.032 Uiso 1 1 calc R . .
H33B H 1.4451 0.5176 0.9121 0.032 Uiso 1 1 calc R . .
C13 C 0.6199(5) 0.6158(5) 0.6573(4) 0.037 Uani 1 1 d . . .
C4 C 1.0009(5) 0.0980(4) 0.7214(4) 0.037 Uani 1 1 d . . .
H4 H 1.0024 0.0316 0.7021 0.044 Uiso 1 1 calc R . .
C6 C 0.9139(5) 0.2707(4) 0.7444(4) 0.028 Uani 1 1 d . . .
C27 C 0.8169(4) 0.7172(4) 0.8550(3) 0.022 Uani 1 1 d . . .
N2 N 0.7510(5) 0.7781(6) 0.5460(4) 0.065 Uani 1 1 d . . .
H2 H 0.8115 0.7355 0.5499 0.077 Uiso 1 1 calc R . .
C29 C 1.1969(4) 0.4574(4) 0.8723(3) 0.025 Uani 1 1 d . . .
H29A H 1.1804 0.4456 0.8187 0.030 Uiso 1 1 calc R . .
H29B H 1.2296 0.3905 0.8975 0.030 Uiso 1 1 calc R . .
C1 C 0.9967(4) 0.2943(4) 0.7821(3) 0.024 Uani 1 1 d . . .
C8 C 0.6631(5) 0.4230(5) 0.7065(4) 0.031 Uani 1 1 d . . .
C12 C 0.5257(5) 0.5771(6) 0.6403(4) 0.043 Uani 1 1 d . . .
H12 H 0.4806 0.6292 0.6170 0.051 Uiso 1 1 calc R . .
C15 C 0.6518(6) 0.7390(6) 0.6385(5) 0.052 Uani 1 1 d . . .
H15A H 0.6749 0.7532 0.6885 0.063 Uiso 1 1 calc R . .
H15B H 0.5845 0.7815 0.6371 0.063 Uiso 1 1 calc R . .
C32 C 1.3484(4) 0.7112(4) 0.8906(4) 0.034 Uani 1 1 d . . .
H32A H 1.3144 0.7550 0.8474 0.041 Uiso 1 1 calc R . .
H32B H 1.4312 0.7107 0.8582 0.041 Uiso 1 1 calc R . .
C28 C 0.7726(4) 0.6086(4) 0.9055(3) 0.020 Uani 1 1 d . . .
C21 C 1.2134(5) 0.6263(5) 0.5308(4) 0.039 Uani 1 1 d . . .
H21 H 1.2303 0.5768 0.4917 0.046 Uiso 1 1 calc R . .
N5 N 0.9770(3) 0.1980(3) 1.0743(3) 0.020 Uani 1 1 d . . .
C18 C 0.7913(7) 0.8962(9) 0.5324(6) 0.078 Uani 1 1 d . . .
H18 H 0.846(8) 0.916(8) 0.468(7) 0.094 Uiso 1 1 calc . . .
C7 C 0.7384(5) 0.3389(4) 0.7266(4) 0.032 Uani 1 1 d . . .
H7 H 0.7150 0.2650 0.7338 0.038 Uiso 1 1 calc R . .
C26 C 0.9249(4) 0.7391(4) 0.7779(3) 0.021 Uani 1 1 d . . .
H26 H 0.9572 0.8120 0.7560 0.025 Uiso 1 1 calc R . .
C1S C 0.8116(6) 0.9762(5) 0.0522(5) 0.048 Uani 1 1 d . . .
H1SC H 0.8819 0.9739 0.0665 0.072 Uiso 1 1 calc R . .
H1SD H 0.7870 0.9018 0.0542 0.072 Uiso 1 1 calc R . .
H1SE H 0.7523 1.0066 0.0969 0.072 Uiso 1 1 calc R . .
C2 C 1.0819(5) 0.2206(4) 0.7876(3) 0.026 Uani 1 1 d . . .
H2A H 1.1385 0.2365 0.8109 0.031 Uiso 1 1 calc R . .
C23 C 1.2685(5) 0.7872(5) 0.5722(4) 0.039 Uani 1 1 d . . .
H23 H 1.3224 0.8455 0.5604 0.047 Uiso 1 1 calc R . .
C38 C 1.4100(5) 0.1046(4) 1.0138(5) 0.037 Uani 1 1 d . . .
H38A H 1.4670 0.0899 1.0438 0.055 Uiso 1 1 calc R . .
H38B H 1.4480 0.1200 0.9476 0.055 Uiso 1 1 calc R . .
H38C H 1.3569 0.0405 1.0334 0.055 Uiso 1 1 calc R . .
C3 C 1.0820(5) 0.1217(4) 0.7577(4) 0.034 Uani 1 1 d . . .
H3 H 1.1383 0.0709 0.7626 0.041 Uiso 1 1 calc R . .
C76 C 0.6722(4) 0.2363(4) 1.0285(5) 0.036 Uani 1 1 d D . .
H76A H 0.6466 0.1577 1.0504 0.044 Uiso 1 1 calc R . .
H76B H 0.6286 0.2727 0.9898 0.044 Uiso 1 1 calc R . .
C22 C 1.2901(5) 0.7141(6) 0.5141(4) 0.044 Uani 1 1 d . . .
H22 H 1.3580 0.7247 0.4627 0.053 Uiso 1 1 calc R . .
C16 C 0.7261(6) 0.7616(8) 0.4619(6) 0.065 Uani 1 1 d . . .
H16 H 0.710(7) 0.683(7) 0.464(6) 0.077 Uiso 1 1 calc . . .
Cl1 Cl 0.5423(3) 0.02785(18) 0.72315(15) 0.085 Uani 1 1 d . . .
O1S O 0.9197(4) 0.6263(4) 0.4963(3) 0.051 Uani 1 1 d G . .
H1SA H 0.9433 0.5906 0.5392 0.077 Uiso 1 1 d G . .
H1SB H 0.9333 0.5904 0.4537 0.077 Uiso 1 1 d G . .
O13 O 0.5396(6) 0.0046(5) 0.6373(4) 0.086 Uani 1 1 d . . .
O15 O 0.6611(7) 0.0687(6) 0.7064(6) 0.117 Uani 1 1 d . . .
O12 O 0.4613(9) 0.1110(7) 0.7495(6) 0.131 Uani 1 1 d . . .
O14 O 0.5179(10) -0.0716(6) 0.7890(6) 0.158 Uani 1 1 d . . .
O3B O 0.6549(9) 0.9570(8) 0.4076(8) 0.047 Uani 0.43 1 d P . .
O4A O 0.8849(8) 1.0070(7) 0.5853(6) 0.059 Uani 0.54 1 d PD . .
O4B O 0.9556(7) 0.8675(7) 0.5845(6) 0.042 Uani 0.46 1 d PD . .
H1 H 1.0529(12) 0.4686(9) 0.6537(12) 0.443 Uiso 1 1 d D . .
C17A C 0.6710(14) 0.8365(16) 0.4133(13) 0.056 Uani 0.43 1 d P . .
O3A O 0.5525(7) 0.8302(8) 0.4774(6) 0.056 Uani 0.57 1 d P . .
C17B C 0.6182(12) 0.8447(12) 0.4536(10) 0.056 Uani 0.57 1 d P . .
C19A C 0.8688(15) 0.8831(13) 0.5933(10) 0.059 Uani 0.52 1 d P . .
C19B C 0.8587(16) 0.9415(15) 0.5947(11) 0.059 Uani 0.48 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
Dy1 O7 2.240(3) . ?
Dy1 O7 2.267(3) 2_767 ?
Dy1 O6 2.328(3) . ?
Dy1 O1 2.363(3) . ?
Dy1 O11 2.388(3) . ?
Dy1 O10 2.446(3) . ?
Dy1 O8 2.467(3) . ?
Dy1 N4 2.591(4) 2_767 ?
Dy1 N5 2.864(4) . ?
Dy1 Dy1 3.7056(10) 2_767 ?
Fe1 O2 1.933(3) . ?
Fe1 O5 1.980(4) . ?
Fe1 O6 2.016(3) . ?
Fe1 O1 2.048(3) . ?
Fe1 N1 2.103(4) . ?
Fe1 N3 2.105(4) . ?
O7 C29 1.411(5) . ?
O7 Dy1 2.267(3) 2_767 ?
O8 N5 1.259(5) . ?
O6 C28 1.351(5) . ?
O10 N5 1.273(5) . ?
O11 C76 1.437(6) . ?
O1 C1 1.359(5) . ?
O2S C1S 1.382(8) . ?
O9 N5 1.227(5) . ?
N4 C33 1.481(6) . ?
N4 C32 1.487(6) . ?
N4 C30 1.492(6) . ?
N4 Dy1 2.591(4) 2_767 ?
C10 C9 1.373(9) . ?
C10 C12 1.395(10) . ?
C10 C11 1.501(9) . ?
O2 C14 1.311(6) . ?
C36 C37 1.378(7) . ?
C36 C35 1.395(7) . ?
C36 C38 1.511(6) . ?
O5 C20 1.351(6) . ?
C24 C25 1.380(7) . ?
C24 C23 1.390(8) . ?
N3 C26 1.296(6) . ?
N3 C25 1.408(7) . ?
C20 C21 1.389(8) . ?
C20 C25 1.407(6) . ?
N1 C7 1.294(7) . ?
N1 C6 1.416(6) . ?
C5 C4 1.384(8) . ?
C5 C6 1.398(6) . ?
C9 C8 1.399(8) . ?
C34 C28 1.392(7) 2_767 ?
C34 C35 1.398(6) . ?
C34 C33 1.503(7) . ?
C37 C27 1.414(6) 2_767 ?
C14 C8 1.420(8) . ?
C14 C13 1.423(7) . ?
C30 C29 1.522(7) . ?
C13 C12 1.388(9) . ?
C13 C15 1.511(9) . ?
C4 C3 1.369(8) . ?
C6 C1 1.402(7) . ?
C27 C28 1.405(7) . ?
C27 C37 1.414(6) 2_767 ?
C27 C26 1.441(7) . ?
N2 C18 1.490(12) . ?
N2 C16 1.507(10) . ?
N2 C15 1.527(9) . ?
C1 C2 1.378(7) . ?
C8 C7 1.425(8) . ?
C32 C76 1.495(8) 2_767 ?
C28 C34 1.392(7) 2_767 ?
C21 C22 1.369(9) . ?
C18 C19A 1.544(16) . ?
C18 C19B 1.663(16) . ?
C2 C3 1.398(7) . ?
C23 C22 1.379(8) . ?
C76 C32 1.495(8) 2_767 ?
C16 C17A 1.374(17) . ?
C16 C17B 1.675(15) . ?
Cl1 O14 1.376(7) . ?
Cl1 O12 1.436(9) . ?
Cl1 O13 1.449(6) . ?
Cl1 O15 1.470(7) . ?
O3B C17B 1.410(17) . ?
O3B C17A 1.48(2) . ?
O4A C19B 0.837(15) . ?
O4A C19A 1.512(15) . ?
O4B C19A 1.045(17) . ?
O4B C19B 1.47(2) . ?
C17A C17B 0.760(18) . ?
C17A O3A 1.452(17) . ?
O3A C17B 0.770(12) . ?
C19A C19B 0.730(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Dy1 O7 69.40(12) . 2_767 ?
O7 Dy1 O6 107.84(12) . . ?
O7 Dy1 O6 91.80(11) 2_767 . ?
O7 Dy1 O1 84.39(11) . . ?
O7 Dy1 O1 139.47(11) 2_767 . ?
O6 Dy1 O1 66.81(11) . . ?
O7 Dy1 O11 150.77(11) . . ?
O7 Dy1 O11 135.98(12) 2_767 . ?
O6 Dy1 O11 88.22(12) . . ?
O1 Dy1 O11 79.71(12) . . ?
O7 Dy1 O10 95.72(11) . . ?
O7 Dy1 O10 81.72(11) 2_767 . ?
O6 Dy1 O10 151.63(12) . . ?
O1 Dy1 O10 132.81(10) . . ?
O11 Dy1 O10 77.93(12) . . ?
O7 Dy1 O8 80.98(11) . . ?
O7 Dy1 O8 121.85(11) 2_767 . ?
O6 Dy1 O8 145.68(10) . . ?
O1 Dy1 O8 81.64(10) . . ?
O11 Dy1 O8 72.58(11) . . ?
O10 Dy1 O8 52.14(11) . . ?
O7 Dy1 N4 139.97(11) . 2_767 ?
O7 Dy1 N4 70.57(11) 2_767 2_767 ?
O6 Dy1 N4 73.72(12) . 2_767 ?
O1 Dy1 N4 128.64(12) . 2_767 ?
O11 Dy1 N4 67.26(12) . 2_767 ?
O10 Dy1 N4 78.09(12) . 2_767 ?
O8 Dy1 N4 121.01(12) . 2_767 ?
O7 Dy1 N5 89.60(11) . . ?
O7 Dy1 N5 103.39(11) 2_767 . ?
O6 Dy1 N5 160.19(11) . . ?
O1 Dy1 N5 106.88(11) . . ?
O11 Dy1 N5 72.02(11) . . ?
O10 Dy1 N5 26.25(11) . . ?
O8 Dy1 N5 25.98(11) . . ?
N4 Dy1 N5 99.16(12) 2_767 . ?
O7 Dy1 Dy1 34.94(7) . 2_767 ?
O7 Dy1 Dy1 34.46(8) 2_767 2_767 ?
O6 Dy1 Dy1 101.80(8) . 2_767 ?
O1 Dy1 Dy1 113.95(8) . 2_767 ?
O11 Dy1 Dy1 165.35(9) . 2_767 ?
O10 Dy1 Dy1 88.40(8) . 2_767 ?
O8 Dy1 Dy1 103.18(8) . 2_767 ?
N4 Dy1 Dy1 105.03(9) 2_767 2_767 ?
N5 Dy1 Dy1 97.90(8) . 2_767 ?
O2 Fe1 O5 99.81(15) . . ?
O2 Fe1 O6 94.72(14) . . ?
O5 Fe1 O6 156.31(14) . . ?
O2 Fe1 O1 160.00(15) . . ?
O5 Fe1 O1 92.86(14) . . ?
O6 Fe1 O1 78.90(12) . . ?
O2 Fe1 N1 85.90(16) . . ?
O5 Fe1 N1 93.37(16) . . ?
O6 Fe1 N1 106.32(15) . . ?
O1 Fe1 N1 77.90(14) . . ?
O2 Fe1 N3 92.03(15) . . ?
O5 Fe1 N3 78.94(15) . . ?
O6 Fe1 N3 81.95(14) . . ?
O1 Fe1 N3 105.63(14) . . ?
N1 Fe1 N3 171.60(16) . . ?
C29 O7 Dy1 126.5(3) . . ?
C29 O7 Dy1 122.9(3) . 2_767 ?
Dy1 O7 Dy1 110.60(12) . 2_767 ?
N5 O8 Dy1 94.9(2) . . ?
C28 O6 Fe1 123.2(3) . . ?
C28 O6 Dy1 122.6(3) . . ?
Fe1 O6 Dy1 108.22(13) . . ?
N5 O10 Dy1 95.5(2) . . ?
C76 O11 Dy1 122.3(3) . . ?
C1 O1 Fe1 111.8(3) . . ?
C1 O1 Dy1 124.9(3) . . ?
Fe1 O1 Dy1 105.84(12) . . ?
C33 N4 C32 107.7(4) . . ?
C33 N4 C30 110.8(4) . . ?
C32 N4 C30 109.9(4) . . ?
C33 N4 Dy1 117.6(3) . 2_767 ?
C32 N4 Dy1 107.2(3) . 2_767 ?
C30 N4 Dy1 103.4(3) . 2_767 ?
C9 C10 C12 116.7(6) . . ?
C9 C10 C11 122.5(7) . . ?
C12 C10 C11 120.8(6) . . ?
C14 O2 Fe1 133.7(3) . . ?
C37 C36 C35 118.0(4) . . ?
C37 C36 C38 120.6(5) . . ?
C35 C36 C38 121.4(5) . . ?
C20 O5 Fe1 115.8(3) . . ?
C25 C24 C23 119.0(5) . . ?
C26 N3 C25 122.1(4) . . ?
C26 N3 Fe1 124.0(3) . . ?
C25 N3 Fe1 112.2(3) . . ?
O5 C20 C21 123.0(4) . . ?
O5 C20 C25 118.2(5) . . ?
C21 C20 C25 118.8(5) . . ?
C7 N1 C6 122.0(4) . . ?
C7 N1 Fe1 127.5(3) . . ?
C6 N1 Fe1 110.4(3) . . ?
C4 C5 C6 119.0(5) . . ?
C10 C9 C8 123.2(6) . . ?
C28 C34 C35 119.4(5) 2_767 . ?
C28 C34 C33 119.6(4) 2_767 . ?
C35 C34 C33 121.0(5) . . ?
C24 C25 C20 120.9(5) . . ?
C24 C25 N3 126.0(4) . . ?
C20 C25 N3 113.0(4) . . ?
C36 C35 C34 122.0(5) . . ?
C36 C37 C27 121.8(5) . 2_767 ?
O2 C14 C8 123.9(5) . . ?
O2 C14 C13 118.8(5) . . ?
C8 C14 C13 117.2(5) . . ?
N4 C30 C29 112.8(4) . . ?
N4 C33 C34 116.4(4) . . ?
C12 C13 C14 120.0(6) . . ?
C12 C13 C15 122.3(5) . . ?
C14 C13 C15 117.7(5) . . ?
C3 C4 C5 120.4(5) . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 N1 125.2(5) . . ?
C1 C6 N1 114.2(4) . . ?
C28 C27 C37 118.8(5) . 2_767 ?
C28 C27 C26 122.7(4) . . ?
C37 C27 C26 118.4(4) 2_767 . ?
C18 N2 C16 110.8(6) . . ?
C18 N2 C15 111.4(7) . . ?
C16 N2 C15 114.8(6) . . ?
O7 C29 C30 110.8(4) . . ?
O1 C1 C2 122.9(5) . . ?
O1 C1 C6 117.3(4) . . ?
C2 C1 C6 119.8(4) . . ?
C9 C8 C14 119.9(5) . . ?
C9 C8 C7 117.6(5) . . ?
C14 C8 C7 122.1(5) . . ?
C13 C12 C10 123.0(6) . . ?
C13 C15 N2 111.4(6) . . ?
N4 C32 C76 110.8(5) . 2_767 ?
O6 C28 C34 118.6(4) . 2_767 ?
O6 C28 C27 121.5(4) . . ?
C34 C28 C27 119.9(4) 2_767 . ?
C22 C21 C20 119.9(5) . . ?
O9 N5 O8 121.9(4) . . ?
O9 N5 O10 121.0(4) . . ?
O8 N5 O10 117.0(4) . . ?
O9 N5 Dy1 175.8(3) . . ?
O8 N5 Dy1 59.1(2) . . ?
O10 N5 Dy1 58.2(2) . . ?
N2 C18 C19A 101.9(9) . . ?
N2 C18 C19B 125.6(9) . . ?
C19A C18 C19B 26.0(7) . . ?
N1 C7 C8 125.3(5) . . ?
N3 C26 C27 123.8(4) . . ?
C1 C2 C3 119.1(5) . . ?
C22 C23 C24 120.1(6) . . ?
C4 C3 C2 121.2(5) . . ?
O11 C76 C32 108.5(4) . 2_767 ?
C21 C22 C23 121.2(6) . . ?
C17A C16 N2 124.3(12) . . ?
C17A C16 C17B 26.6(8) . . ?
N2 C16 C17B 105.6(8) . . ?
O14 Cl1 O12 112.9(7) . . ?
O14 Cl1 O13 107.5(4) . . ?
O12 Cl1 O13 109.6(4) . . ?
O14 Cl1 O15 108.5(6) . . ?
O12 Cl1 O15 110.5(5) . . ?
O13 Cl1 O15 107.6(5) . . ?
C17B O3B C17A 30.4(7) . . ?
C19B O4A C19A 14.1(16) . . ?
C19A O4B C19B 27.8(9) . . ?
C17B C17A C16 99(2) . . ?
C17B C17A O3A 18.5(15) . . ?
C16 C17A O3A 103.9(12) . . ?
C17B C17A O3B 70(2) . . ?
C16 C17A O3B 131.2(15) . . ?
O3A C17A O3B 80.8(11) . . ?
C17B O3A C17A 18.3(15) . . ?
C17A C17B O3A 143(3) . . ?
C17A C17B O3B 80(2) . . ?
O3A C17B O3B 117.9(16) . . ?
C17A C17B C16 54.1(16) . . ?
O3A C17B C16 127.2(16) . . ?
O3B C17B C16 114.3(10) . . ?
C19B C19A O4B 110(2) . . ?
C19B C19A O4A 16.3(18) . . ?
O4B C19A O4A 94.5(11) . . ?
C19B C19A C18 86(2) . . ?
O4B C19A C18 136.3(14) . . ?
O4A C19A C18 95.2(11) . . ?
C19A C19B O4A 150(3) . . ?
C19A C19B O4B 41.9(18) . . ?
O4A C19B O4B 108.3(18) . . ?
C19A C19B C18 67.9(17) . . ?
O4A C19B C18 125.8(18) . . ?
O4B C19B C18 100.6(11) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.588
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.140
_database_code_depnum_ccdc_archive 'CCDC 1003326'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Fe2Tb2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H96 Cl2 Fe2 N10 O34 Tb2'
_chemical_formula_weight         2218.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.270(5)
_cell_length_b                   12.297(5)
_cell_length_c                   15.728(5)
_cell_angle_alpha                76.923(5)
_cell_angle_beta                 70.149(5)
_cell_angle_gamma                88.647(5)
_cell_volume                     2170.5(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2149
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.76

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1122
_exptl_absorpt_coefficient_mu    2.091
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.690758
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12279
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8337
_reflns_number_gt                5929
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
All the 21 least-square restraints are given below
EADP C17 C18 
EADP C15 C16 
ISOR 0.01 0.04 C16 C18 
DANG 1.862274 0.02 C35 H7 
DFIX 0.85 0.01 O7 H7 
DFIX 1.39 0.01 C18 O3A 
DFIX 1.36 0.01 C18 O3B 
DFIX 1.36 0.01 C16 O4A 
DFIX 1.39 0.01 C16 O4B 
DFIX 1.78 0.01 O3A O3B 
dang 1.90 0.02 c19 H5o 
dfix 0.88 0.01 o5 h5o 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0725P)²+3.6346P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7502
_refine_ls_number_parameters     601
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1516
_refine_ls_wR_factor_gt          0.1286
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.58393(3) 0.60112(3) 0.52972(3) 0.028 Uani 1 1 d . . .
Fe1 Fe 0.40179(11) 0.50724(10) 0.24655(8) 0.034 Uani 1 1 d . . .
Cl1 Cl 0.9598(4) 0.9720(3) 0.7763(3) 0.109 Uani 1 1 d . . .
N1 N 0.6640(7) 0.6436(6) 0.7645(5) 0.038 Uani 1 1 d . . .
N2 N 0.7488(7) 0.2217(8) 0.9547(7) 0.068 Uani 1 1 d . . .
H2A H 0.6881 0.2641 0.9509 0.081 Uiso 1 1 calc R . .
N3 N 0.4788(6) 0.6635(5) 0.2372(4) 0.033 Uani 1 1 d . . .
N4 N 0.2028(5) 0.4048(6) 0.5782(5) 0.034 Uani 1 1 d . . .
N5 N 0.5211(6) 0.8032(6) 0.4261(5) 0.038 Uani 1 1 d . . .
O1 O 0.5127(5) 0.6094(4) 0.6888(4) 0.033 Uani 1 1 d . . .
O2 O 0.7201(5) 0.4229(5) 0.7939(4) 0.040 Uani 1 1 d . . .
O5 O 0.5296(5) 0.5278(5) 0.1249(4) 0.039 Uani 1 1 d D . .
O6 O 0.3242(5) 0.5169(4) 0.3800(4) 0.031 Uani 1 1 d . . .
O7 O 0.2928(5) 0.2463(5) 0.4756(4) 0.039 Uani 1 1 d D . .
O8 O 0.4058(4) 0.5233(4) 0.5589(3) 0.029 Uani 1 1 d . . .
O9 O 0.5880(5) 0.7323(5) 0.3856(4) 0.037 Uani 1 1 d . . .
O10 O 0.4766(5) 0.7760(4) 0.5133(4) 0.034 Uani 1 1 d . . .
O11 O 0.5031(5) 0.8923(4) 0.3801(4) 0.039 Uani 1 1 d . . .
O12 O 1.0416(14) 0.8892(11) 0.7510(9) 0.170 Uani 1 1 d . . .
O13 O 0.8399(12) 0.9287(10) 0.7947(11) 0.165 Uani 1 1 d . . .
O14 O 0.9786(16) 1.0732(9) 0.7131(8) 0.183 Uani 1 1 d . . .
O15 O 0.9608(11) 0.9946(9) 0.8628(7) 0.121 Uani 1 1 d . . .
O16 O 0.3316(6) 1.0417(6) 0.4640(5) 0.059 Uani 1 1 d . . .
H16A H 0.3860 1.0180 0.4271 0.088 Uiso 1 1 calc R . .
O20 O 0.5808(7) 0.3719(6) 0.0042(5) 0.065 Uani 1 1 d G . .
H20A H 0.5509 0.4004 -0.0367 0.097 Uiso 1 1 d G . .
H20B H 0.5671 0.4113 0.0442 0.097 Uiso 1 1 d G . .
O3A O 0.6081(12) -0.0043(10) 0.9154(10) 0.072 Uani 0.53 1 d PD . .
H3A H 0.5371 -0.0043 0.9338 0.108 Uiso 0.53 1 calc PR . .
O4A O 0.9440(11) 0.1679(12) 1.0206(9) 0.088 Uani 0.64 1 d PD . .
H4A H 0.9841 0.1238 1.0424 0.133 Uiso 0.64 1 calc PR . .
O3B O 0.5451(11) 0.1257(10) 0.9156(11) 0.062 Uani 0.47 1 d PD . .
H3B H 0.5014 0.0692 0.9360 0.093 Uiso 0.47 1 calc PR . .
O4B O 0.8473(18) 0.0412(11) 1.0908(14) 0.054 Uani 0.36 1 d PD . .
H4B H 0.9114 0.0259 1.0939 0.081 Uiso 0.36 1 calc PR . .
C1 C 0.5037(8) 0.7052(7) 0.7186(5) 0.040 Uani 1 1 d . . .
C2 C 0.4191(8) 0.7795(7) 0.7132(6) 0.040 Uani 1 1 d . . .
H2 H 0.3620 0.7642 0.6904 0.048 Uiso 1 1 calc R . .
C3 C 0.4208(9) 0.8783(7) 0.7428(6) 0.050 Uani 1 1 d . . .
H3 H 0.3655 0.9298 0.7374 0.060 Uiso 1 1 calc R . .
C4 C 0.5008(9) 0.9011(8) 0.7792(6) 0.051 Uani 1 1 d . . .
H4 H 0.4991 0.9673 0.7988 0.061 Uiso 1 1 calc R . .
C5 C 0.5845(9) 0.8271(7) 0.7874(6) 0.048 Uani 1 1 d . . .
H5 H 0.6389 0.8425 0.8130 0.057 Uiso 1 1 calc R . .
C6 C 0.5869(9) 0.7296(7) 0.7572(6) 0.042 Uani 1 1 d . . .
C7 C 0.8385(8) 0.5766(8) 0.7946(6) 0.040 Uani 1 1 d . . .
C8 C 0.9372(8) 0.6114(9) 0.8106(6) 0.050 Uani 1 1 d . . .
H8 H 0.9566 0.6875 0.7977 0.060 Uiso 1 1 calc R . .
C9 C 1.0055(8) 0.5359(10) 0.8446(6) 0.053 Uani 1 1 d . . .
C10 C 1.1080(9) 0.5745(11) 0.8639(7) 0.065 Uani 1 1 d . . .
H10A H 1.1301 0.6510 0.8313 0.097 Uiso 1 1 calc R . .
H10B H 1.1718 0.5288 0.8432 0.097 Uiso 1 1 calc R . .
H10C H 1.0879 0.5683 0.9294 0.097 Uiso 1 1 calc R . .
C11 C 0.9745(8) 0.4219(9) 0.8609(6) 0.052 Uani 1 1 d . . .
H11 H 1.0189 0.3693 0.8846 0.062 Uiso 1 1 calc R . .
C12 C 0.8808(9) 0.3844(8) 0.8432(6) 0.048 Uani 1 1 d . . .
C13 C 0.8096(8) 0.4615(8) 0.8081(6) 0.042 Uani 1 1 d . . .
C14 C 0.8506(9) 0.2630(9) 0.8627(7) 0.058 Uani 1 1 d . . .
H14A H 0.9181 0.2216 0.8655 0.069 Uiso 1 1 calc R . .
H14B H 0.8299 0.2477 0.8121 0.069 Uiso 1 1 calc R . .
C15 C 0.7742(13) 0.2374(13) 1.0368(10) 0.097 Uani 1 1 d . . .
H15A H 0.8177 0.3087 1.0191 0.117 Uiso 1 1 calc R . .
H15B H 0.7008 0.2437 1.0842 0.117 Uiso 1 1 calc R . .
C16 C 0.8367(11) 0.1550(10) 1.0788(10) 0.097 Uani 1 1 d DU . .
H16 H 0.8372 0.1747 1.1356 0.117 Uiso 1 1 calc R . .
C17 C 0.7096(14) 0.1025(14) 0.9681(11) 0.109 Uani 1 1 d . . .
H17 H 0.7211 0.0418 1.0111 0.131 Uiso 1 1 calc R . .
C18 C 0.6523(11) 0.0975(12) 0.9048(12) 0.109 Uani 1 1 d DU . .
H18 H 0.7036 0.1268 0.8406 0.131 Uiso 1 1 calc R . .
C19 C 0.6094(8) 0.6099(7) 0.1061(6) 0.038 Uani 1 1 d D . .
C20 C 0.7112(9) 0.6271(8) 0.0306(7) 0.052 Uani 1 1 d . . .
H20 H 0.7271 0.5792 -0.0097 0.063 Uiso 1 1 calc R . .
C21 C 0.7888(9) 0.7135(9) 0.0144(7) 0.053 Uani 1 1 d . . .
H21 H 0.8572 0.7230 -0.0366 0.064 Uiso 1 1 calc R . .
C22 C 0.7683(9) 0.7885(9) 0.0726(7) 0.055 Uani 1 1 d . . .
H22 H 0.8221 0.8470 0.0604 0.066 Uiso 1 1 calc R . .
C23 C 0.6659(8) 0.7740(7) 0.1490(6) 0.042 Uani 1 1 d . . .
H23 H 0.6514 0.8221 0.1891 0.050 Uiso 1 1 calc R . .
C24 C 0.5868(8) 0.6885(7) 0.1648(6) 0.037 Uani 1 1 d . . .
C25 C 0.4247(7) 0.7397(7) 0.2779(5) 0.033 Uani 1 1 d . . .
H25 H 0.4571 0.8126 0.2564 0.040 Uiso 1 1 calc R . .
C26 C 0.3157(7) 0.7161(7) 0.3557(6) 0.033 Uani 1 1 d . . .
C27 C 0.2560(8) 0.8087(7) 0.3831(6) 0.038 Uani 1 1 d . . .
H27 H 0.2850 0.8806 0.3494 0.045 Uiso 1 1 calc R . .
C28 C 0.1527(7) 0.7936(7) 0.4612(6) 0.037 Uani 1 1 d . . .
C29 C 0.0889(8) 0.8961(8) 0.4863(8) 0.055 Uani 1 1 d . . .
H29A H 0.0244 0.9047 0.4643 0.082 Uiso 1 1 calc R . .
H29B H 0.1410 0.9614 0.4578 0.082 Uiso 1 1 calc R . .
H29C H 0.0611 0.8867 0.5526 0.082 Uiso 1 1 calc R . .
C30 C 0.1155(7) 0.6861(8) 0.5097(7) 0.042 Uani 1 1 d . . .
H30 H 0.0492 0.6751 0.5625 0.050 Uiso 1 1 calc R . .
C31 C 0.1709(7) 0.5934(7) 0.4850(6) 0.034 Uani 1 1 d . . .
C32 C 0.2710(7) 0.6082(7) 0.4054(5) 0.030 Uani 1 1 d . . .
C33 C 0.1242(7) 0.4774(7) 0.5374(6) 0.038 Uani 1 1 d . . .
H33A H 0.1042 0.4403 0.4959 0.045 Uiso 1 1 calc R . .
H33B H 0.0529 0.4823 0.5875 0.045 Uiso 1 1 calc R . .
C34 C 0.1503(8) 0.2880(7) 0.6091(7) 0.045 Uani 1 1 d . . .
H34A H 0.0673 0.2888 0.6408 0.054 Uiso 1 1 calc R . .
H34B H 0.1833 0.2438 0.6528 0.054 Uiso 1 1 calc R . .
C35 C 0.1717(8) 0.2351(8) 0.5280(7) 0.049 Uani 1 1 d D . .
H35A H 0.1458 0.1566 0.5500 0.059 Uiso 1 1 calc R . .
H35B H 0.1285 0.2716 0.4891 0.059 Uiso 1 1 calc R . .
C36 C 0.2156(7) 0.4428(7) 0.6566(6) 0.038 Uani 1 1 d . . .
H36A H 0.2410 0.3817 0.6952 0.046 Uiso 1 1 calc R . .
H36B H 0.1405 0.4624 0.6942 0.046 Uiso 1 1 calc R . .
C38 C 0.3009(7) 0.5420(7) 0.6264(5) 0.034 Uani 1 1 d . . .
H38A H 0.2676 0.6081 0.6006 0.041 Uiso 1 1 calc R . .
H38B H 0.3167 0.5549 0.6798 0.041 Uiso 1 1 calc R . .
C39 C 0.7625(8) 0.6624(8) 0.7745(6) 0.045 Uani 1 1 d . . .
H39 H 0.7855 0.7362 0.7682 0.054 Uiso 1 1 calc R . .
C71 C 0.3111(10) 0.9763(9) 0.5533(8) 0.066 Uani 1 1 d . . .
H71A H 0.3812 0.9746 0.5677 0.099 Uiso 1 1 calc R . .
H71B H 0.2862 0.9017 0.5564 0.099 Uiso 1 1 calc R . .
H71C H 0.2517 1.0077 0.5972 0.099 Uiso 1 1 calc R . .
H7 H 0.314(3) 0.182(2) 0.468(7) 0.099 Uiso 1 1 d D . .
H5O H 0.483(15) 0.506(15) 0.183(3) 0.286 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O8 2.264(5) . ?
Tb1 O8 2.266(5) 2_666 ?
Tb1 O6 2.339(5) 2_666 ?
Tb1 O1 2.380(5) . ?
Tb1 O7 2.407(6) 2_666 ?
Tb1 O9 2.453(6) . ?
Tb1 O10 2.504(5) . ?
Tb1 N4 2.601(6) 2_666 ?
Tb1 N5 2.890(7) . ?
Tb1 Tb1 3.7287(12) 2_666 ?
Fe1 O2 1.928(6) 2_666 ?
Fe1 O5 1.987(6) . ?
Fe1 O6 2.019(5) . ?
Fe1 O1 2.045(5) 2_666 ?
Fe1 N1 2.106(7) 2_666 ?
Fe1 N3 2.114(7) . ?
Cl1 O14 1.375(10) . ?
Cl1 O12 1.437(13) . ?
Cl1 O15 1.452(9) . ?
Cl1 O13 1.487(12) . ?
N1 C39 1.303(11) . ?
N1 C6 1.413(11) . ?
N1 Fe1 2.106(7) 2_666 ?
N2 C15 1.480(16) . ?
N2 C17 1.500(17) . ?
N2 C14 1.543(13) . ?
N3 C25 1.296(9) . ?
N3 C24 1.408(11) . ?
N4 C36 1.470(10) . ?
N4 C34 1.494(10) . ?
N4 C33 1.503(10) . ?
N4 Tb1 2.601(6) 2_666 ?
N5 O11 1.230(8) . ?
N5 O10 1.258(8) . ?
N5 O9 1.304(8) . ?
O1 C1 1.353(9) . ?
O1 Fe1 2.045(5) 2_666 ?
O2 C13 1.312(11) . ?
O2 Fe1 1.928(6) 2_666 ?
O5 C19 1.335(10) . ?
O6 C32 1.355(9) . ?
O6 Tb1 2.339(5) 2_666 ?
O7 C35 1.425(10) . ?
O7 Tb1 2.407(6) 2_666 ?
O8 C38 1.416(8) . ?
O8 Tb1 2.266(5) 2_666 ?
O16 C71 1.392(13) . ?
O3A C18 1.327(9) . ?
O4A C16 1.312(9) . ?
O3B C18 1.316(9) . ?
O4B C16 1.378(9) . ?
C1 C2 1.377(12) . ?
C1 C6 1.421(13) . ?
C2 C3 1.399(12) . ?
C3 C4 1.355(14) . ?
C4 C5 1.375(13) . ?
C5 C6 1.383(12) . ?
C7 C8 1.411(13) . ?
C7 C13 1.418(12) . ?
C7 C39 1.444(13) . ?
C8 C9 1.376(14) . ?
C9 C11 1.405(14) . ?
C9 C10 1.500(14) . ?
C11 C12 1.383(14) . ?
C12 C13 1.421(13) . ?
C12 C14 1.485(14) . ?
C15 C16 1.434(18) . ?
C17 C18 1.412(19) . ?
C19 C20 1.381(12) . ?
C19 C24 1.443(11) . ?
C20 C21 1.365(14) . ?
C21 C22 1.402(13) . ?
C22 C23 1.394(12) . ?
C23 C24 1.369(12) . ?
C25 C26 1.456(11) . ?
C26 C32 1.395(11) . ?
C26 C27 1.409(11) . ?
C27 C28 1.415(12) . ?
C28 C30 1.368(12) . ?
C28 C29 1.525(11) . ?
C30 C31 1.378(11) . ?
C31 C32 1.405(11) . ?
C31 C33 1.493(12) . ?
C34 C35 1.504(13) . ?
C36 C38 1.506(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
O8 Tb1 O8 69.2(2) . 2_666 ?
O8 Tb1 O6 108.87(19) . 2_666 ?
O8 Tb1 O6 91.80(18) 2_666 2_666 ?
O8 Tb1 O1 85.21(18) . . ?
O8 Tb1 O1 139.47(18) 2_666 . ?
O6 Tb1 O1 66.70(18) 2_666 . ?
O8 Tb1 O7 150.90(19) . 2_666 ?
O8 Tb1 O7 135.57(19) 2_666 2_666 ?
O6 Tb1 O7 88.08(19) 2_666 2_666 ?
O1 Tb1 O7 80.0(2) . 2_666 ?
O8 Tb1 O9 94.42(19) . . ?
O8 Tb1 O9 81.16(19) 2_666 . ?
O6 Tb1 O9 151.55(19) 2_666 . ?
O1 Tb1 O9 133.39(18) . . ?
O7 Tb1 O9 78.3(2) 2_666 . ?
O8 Tb1 O10 81.00(19) . . ?
O8 Tb1 O10 122.17(18) 2_666 . ?
O6 Tb1 O10 145.50(17) 2_666 . ?
O1 Tb1 O10 81.85(17) . . ?
O7 Tb1 O10 72.23(19) 2_666 . ?
O9 Tb1 O10 52.33(17) . . ?
O8 Tb1 N4 139.20(19) . 2_666 ?
O8 Tb1 N4 70.03(19) 2_666 2_666 ?
O6 Tb1 N4 73.8(2) 2_666 2_666 ?
O1 Tb1 N4 128.9(2) . 2_666 ?
O7 Tb1 N4 67.4(2) 2_666 2_666 ?
O9 Tb1 N4 77.9(2) . 2_666 ?
O10 Tb1 N4 120.7(2) . 2_666 ?
O8 Tb1 N5 88.68(19) . . ?
O8 Tb1 N5 103.4(2) 2_666 . ?
O6 Tb1 N5 160.15(19) 2_666 . ?
O1 Tb1 N5 106.97(19) . . ?
O7 Tb1 N5 72.1(2) 2_666 . ?
O9 Tb1 N5 26.68(18) . . ?
O10 Tb1 N5 25.72(17) . . ?
N4 Tb1 N5 99.3(2) 2_666 . ?
O8 Tb1 Tb1 34.62(12) . 2_666 ?
O8 Tb1 Tb1 34.58(13) 2_666 2_666 ?
O6 Tb1 Tb1 102.44(13) 2_666 2_666 ?
O1 Tb1 Tb1 114.28(14) . 2_666 ?
O7 Tb1 Tb1 164.69(15) 2_666 2_666 ?
O9 Tb1 Tb1 87.33(14) . 2_666 ?
O10 Tb1 Tb1 103.22(13) . 2_666 ?
N4 Tb1 Tb1 104.60(15) 2_666 2_666 ?
N5 Tb1 Tb1 97.29(14) . 2_666 ?
O2 Fe1 O5 100.0(3) 2_666 . ?
O2 Fe1 O6 94.4(2) 2_666 . ?
O5 Fe1 O6 156.4(2) . . ?
O2 Fe1 O1 160.4(3) 2_666 2_666 ?
O5 Fe1 O1 92.4(2) . 2_666 ?
O6 Fe1 O1 79.3(2) . 2_666 ?
O2 Fe1 N1 86.2(3) 2_666 2_666 ?
O5 Fe1 N1 93.4(3) . 2_666 ?
O6 Fe1 N1 106.2(2) . 2_666 ?
O1 Fe1 N1 77.8(2) 2_666 2_666 ?
O2 Fe1 N3 92.1(3) 2_666 . ?
O5 Fe1 N3 79.1(2) . . ?
O6 Fe1 N3 81.8(2) . . ?
O1 Fe1 N3 105.2(2) 2_666 . ?
N1 Fe1 N3 172.0(2) 2_666 . ?
O14 Cl1 O12 116.1(10) . . ?
O14 Cl1 O15 106.8(7) . . ?
O12 Cl1 O15 109.1(8) . . ?
O14 Cl1 O13 107.5(10) . . ?
O12 Cl1 O13 110.5(9) . . ?
O15 Cl1 O13 106.3(8) . . ?
C39 N1 C6 121.4(8) . . ?
C39 N1 Fe1 127.7(6) . 2_666 ?
C6 N1 Fe1 110.9(6) . 2_666 ?
C15 N2 C17 110.7(11) . . ?
C15 N2 C14 113.0(10) . . ?
C17 N2 C14 112.1(10) . . ?
C25 N3 C24 121.2(7) . . ?
C25 N3 Fe1 124.6(6) . . ?
C24 N3 Fe1 112.5(5) . . ?
C36 N4 C34 110.7(7) . . ?
C36 N4 C33 111.0(6) . . ?
C34 N4 C33 107.2(6) . . ?
C36 N4 Tb1 103.4(5) . 2_666 ?
C34 N4 Tb1 107.2(5) . 2_666 ?
C33 N4 Tb1 117.3(5) . 2_666 ?
O11 N5 O10 122.2(7) . . ?
O11 N5 O9 120.7(7) . . ?
O10 N5 O9 117.1(6) . . ?
O11 N5 Tb1 175.0(5) . . ?
O10 N5 Tb1 59.7(4) . . ?
O9 N5 Tb1 57.6(4) . . ?
C1 O1 Fe1 112.3(5) . 2_666 ?
C1 O1 Tb1 124.2(5) . . ?
Fe1 O1 Tb1 105.7(2) 2_666 . ?
C13 O2 Fe1 133.7(6) . 2_666 ?
C19 O5 Fe1 115.7(5) . . ?
C32 O6 Fe1 123.7(5) . . ?
C32 O6 Tb1 121.9(4) . 2_666 ?
Fe1 O6 Tb1 108.0(2) . 2_666 ?
C35 O7 Tb1 122.1(5) . 2_666 ?
C38 O8 Tb1 126.4(4) . . ?
C38 O8 Tb1 122.7(4) . 2_666 ?
Tb1 O8 Tb1 110.8(2) . 2_666 ?
N5 O9 Tb1 95.7(4) . . ?
N5 O10 Tb1 94.5(4) . . ?
O1 C1 C2 123.7(9) . . ?
O1 C1 C6 117.4(7) . . ?
C2 C1 C6 118.9(8) . . ?
C1 C2 C3 118.8(9) . . ?
C4 C3 C2 121.9(9) . . ?
C3 C4 C5 120.5(9) . . ?
C4 C5 C6 119.2(10) . . ?
C5 C6 N1 125.9(9) . . ?
C5 C6 C1 120.7(8) . . ?
N1 C6 C1 113.4(7) . . ?
C8 C7 C13 120.9(9) . . ?
C8 C7 C39 116.8(9) . . ?
C13 C7 C39 121.9(9) . . ?
C9 C8 C7 121.9(10) . . ?
C8 C9 C11 117.1(9) . . ?
C8 C9 C10 121.1(11) . . ?
C11 C9 C10 121.8(10) . . ?
C12 C11 C9 122.8(9) . . ?
C11 C12 C13 120.7(10) . . ?
C11 C12 C14 120.8(9) . . ?
C13 C12 C14 118.5(9) . . ?
O2 C13 C7 124.4(8) . . ?
O2 C13 C12 118.9(9) . . ?
C7 C13 C12 116.6(9) . . ?
C12 C14 N2 112.5(8) . . ?
C16 C15 N2 119.0(13) . . ?
O4A C16 O4B 87.7(13) . . ?
O4A C16 C15 105.6(12) . . ?
O4B C16 C15 136.8(15) . . ?
C18 C17 N2 108.9(14) . . ?
O3B C18 O3A 83.4(7) . . ?
O3B C18 C17 124.6(16) . . ?
O3A C18 C17 113.1(15) . . ?
O5 C19 C20 123.5(8) . . ?
O5 C19 C24 118.8(7) . . ?
C20 C19 C24 117.7(9) . . ?
C21 C20 C19 120.7(9) . . ?
C20 C21 C22 121.7(9) . . ?
C23 C22 C21 119.0(10) . . ?
C24 C23 C22 119.6(9) . . ?
C23 C24 N3 126.9(7) . . ?
C23 C24 C19 121.3(8) . . ?
N3 C24 C19 111.8(8) . . ?
N3 C25 C26 122.9(8) . . ?
C32 C26 C27 119.5(8) . . ?
C32 C26 C25 123.4(7) . . ?
C27 C26 C25 117.1(8) . . ?
C26 C27 C28 120.9(8) . . ?
C30 C28 C27 117.2(7) . . ?
C30 C28 C29 123.8(8) . . ?
C27 C28 C29 119.0(8) . . ?
C28 C30 C31 123.7(8) . . ?
C30 C31 C32 119.1(8) . . ?
C30 C31 C33 122.0(8) . . ?
C32 C31 C33 118.9(7) . . ?
O6 C32 C26 121.3(7) . . ?
O6 C32 C31 119.1(7) . . ?
C26 C32 C31 119.5(7) . . ?
C31 C33 N4 116.4(7) . . ?
N4 C34 C35 111.2(7) . . ?
O7 C35 C34 108.9(7) . . ?
N4 C36 C38 113.0(6) . . ?
O8 C38 C36 110.6(6) . . ?
N1 C39 C7 124.6(8) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.046
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.156


_database_code_depnum_ccdc_archive 'CCDC 1003327'
