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

#######################################################################
#
#                 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_Dy3Fe2
_audit_creation_date             2014-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H46 Dy3 Fe2 N9 O26, 0.5(C H4 O)'
_chemical_formula_sum            'C21.50 H48 Dy3 Fe2 N9 O26.50'
_chemical_formula_weight         1455.89
_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'
Dy Dy -0.1892 4.4098 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.7598(17)
_cell_length_b                   10.7635(3)
_cell_length_c                   21.2450(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.773(4)
_cell_angle_gamma                90.00
_cell_volume                     8349.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.7070
_cell_measurement_theta_min      3.4250
_exptl_absorpt_coefficient_mu    6.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30181
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.94
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -54.00   80.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497    0.0000 -150.0000 134

#__ type_ start__ end____ width___ exp.time_
  2 omega    7.00   60.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -99.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega    6.00   55.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -99.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega   68.00   94.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  178.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   29.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   19.0000   60.0000 61

#__ type_ start__ end____ width___ exp.time_
  6 omega  -86.00  -48.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185 -178.0000   90.0000 38

#__ type_ start__ end____ width___ exp.time_
  7 omega  -34.00   -3.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -77.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega  -38.00   11.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -77.0000 -150.0000 49
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0188536000
_diffrn_orient_matrix_UB_12      -0.0049525000
_diffrn_orient_matrix_UB_13      0.0161870000
_diffrn_orient_matrix_UB_21      -0.0040816000
_diffrn_orient_matrix_UB_22      0.0135726000
_diffrn_orient_matrix_UB_23      0.0300524000
_diffrn_orient_matrix_UB_31      -0.0023437000
_diffrn_orient_matrix_UB_32      -0.0643123000
_diffrn_orient_matrix_UB_33      0.0050466000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6261
_reflns_number_total             7344
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.789
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         7344
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0483P)²+81.0705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1082
_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. 

DFIX 0.85 0.01 O19 H19
DFIX 0.85 0.01 O19' H19'
SADI 0.01 C8 C7 C8 C7'
SADI 0.01 N2 C7 N2 C7'
SADI 0.01 N2 C4 N2 C4'
SADI 0.01 C4 C3 C4' C3'
SADI 0.01 N1 C3 N1 C3'
SADI 0.01 N1 C5 N1 C5'
SADI 0.01 N1 C2 N1 C2'
SADI 0.01 C2 C1 C2' C1'
SADI 0.01 O2 C1 O2 C1'
SADI 0.01 O12 N5 O12' N5
SADI 0.01 O11 N5 O11' N5
SADI 0.01 O22 N8 O22' N8
SADI 0.01 C9 C10 C9' C10'
SADI 0.01 O4 C10 O4 C10'
SADI 0.01 O19 C21 O19' C21'
SADI 0.01 C6 C5 C6' C5'
SADI 0.01 O3 C6 O3 C6'
SADI 0.001 N2 C9' N2 C9
SADI 0.01 O25 N9 O25' N9
DANG 1.939108 0.02 C21 H19
DANG 2.94116 0.02 Dy2 H19
DANG 1.845639 0.02 C21' H19'
DANG 3.002926 0.02 Dy2 H19'
ISOR 0.005 0.01 O11 O11'
ISOR 0.005 0.01 O12 O12'
ISOR 0.005 0.01 O22'
ISOR 0.005 0.01 C4'
ISOR 0.005 0.01 C10
ISOR 0.005 0.01 C5 C6 C2' C1 C1'
EADP C2 C2'
EADP C3 C3'
EADP C4 C4'
EADP C6 C6'
EADP C9 C9'
EADP C10 C10'

;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.157525(10) 0.02159(3) 0.415878(17) 0.01788(11) Uani 1 d . . . .
Dy2 Dy 0.133469(11) -0.26092(3) 0.591310(17) 0.02113(12) Uani 1 d . . D .
Dy3 Dy 0.101551(11) 0.04672(3) 0.528735(18) 0.02289(12) Uani 1 d . . . .
Fe1 Fe 0.10484(3) -0.19979(9) 0.43620(5) 0.0145(2) Uani 1 d A . . .
Fe2 Fe 0.18892(3) -0.04041(9) 0.56866(5) 0.0141(2) Uani 1 d A . . .
O6 O 0.21057(14) -0.0293(4) 0.4932(2) 0.0192(12) Uani 1 d A . . .
O9 O 0.14365(13) -0.1058(4) 0.5024(2) 0.0153(11) Uani 1 d A . . .
O5 O 0.15722(14) 0.1235(4) 0.5173(2) 0.0159(11) Uani 1 d A . . .
O1 O 0.09307(14) 0.0020(4) 0.4179(2) 0.0165(11) Uani 1 d A . . .
O3 O 0.12211(15) -0.3460(4) 0.4897(2) 0.0201(12) Uani 1 d A . . .
O13 O 0.19714(15) -0.0425(4) 0.3444(2) 0.0199(12) Uani 1 d A . . .
O8 O 0.14522(15) -0.0378(4) 0.6172(2) 0.0175(12) Uani 1 d A . . .
O7 O 0.19395(13) -0.2047(4) 0.6103(2) 0.0169(11) Uani 1 d A . . .
O10 O 0.12688(14) 0.1078(4) 0.3061(2) 0.0188(11) Uani 1 d A . . .
O2 O 0.13359(15) -0.1646(5) 0.3732(2) 0.0223(12) Uani 1 d A . . .
O15 O 0.20509(15) 0.1466(5) 0.3800(2) 0.0218(12) Uani 1 d A . . .
O4 O 0.08095(14) -0.1584(4) 0.5186(2) 0.0191(12) Uani 1 d A . . .
O12 O 0.1292(4) 0.2354(19) 0.3867(4) 0.013(4) Uani 0.499(7) d A 1 . U
O14 O 0.23464(16) 0.0789(5) 0.3112(3) 0.0295(14) Uani 1 d . . . .
O16 O 0.16522(16) -0.4658(5) 0.6107(2) 0.0262(14) Uani 1 d A . . .
O20 O 0.09614(16) -0.2022(5) 0.6636(3) 0.0299(14) Uani 1 d A . . .
H20A H 0.1066 -0.2257 0.7023 0.045 Uiso 1 d . . GR .
H20B H 0.0752 -0.2370 0.6513 0.045 Uiso 1 d . . GR .
N1 N 0.09200(17) -0.3694(5) 0.3612(3) 0.0182(14) Uani 1 d . . . .
O17 O 0.17950(19) -0.5594(5) 0.7050(3) 0.0370(16) Uani 1 d . . . .
O18 O 0.15930(17) -0.3690(5) 0.6970(3) 0.0316(14) Uani 1 d A . . .
N7 N 0.1685(2) -0.4684(6) 0.6722(3) 0.0275(17) Uani 1 d A . . .
O21 O 0.06374(17) 0.0144(6) 0.6128(3) 0.0332(14) Uani 1 d A . . .
O24 O 0.03974(16) 0.1524(5) 0.4895(3) 0.0317(14) Uani 1 d A . . .
O11 O 0.1011(5) 0.2892(17) 0.2888(11) 0.020(5) Uani 0.499(7) d A 1 . U
O23 O 0.09180(18) 0.1929(6) 0.6181(3) 0.0400(16) Uani 1 d A 1 . .
N3 N 0.25325(18) -0.0638(6) 0.6131(3) 0.0185(14) Uani 1 d . . . .
N5 N 0.1224(2) 0.2147(6) 0.3259(3) 0.0235(15) Uani 1 d A . . .
N4 N 0.20511(17) 0.1212(5) 0.6364(3) 0.0172(14) Uani 1 d . . . .
C17 C 0.1699(2) 0.2436(6) 0.5421(4) 0.0189(17) Uani 1 d . . . .
H17A H 0.1517 0.2832 0.5603 0.023 Uiso 1 calc A . R .
H17B H 0.1737 0.2954 0.5070 0.023 Uiso 1 calc . . R .
O26 O 0.08642(17) 0.2618(6) 0.4828(3) 0.0377(16) Uani 1 d A . . .
N6 N 0.21284(18) 0.0618(6) 0.3440(3) 0.0199(14) Uani 1 d A . . .
N2 N 0.04384(17) -0.1900(6) 0.3906(3) 0.0213(15) Uani 1 d . . . .
C11 C 0.2480(2) -0.0087(7) 0.5009(4) 0.0195(17) Uani 1 d . . . .
H11A H 0.2536 0.0784 0.5097 0.023 Uiso 1 calc A . R .
H11B H 0.2548 -0.0315 0.4615 0.023 Uiso 1 calc . . R .
C18 C 0.2056(2) 0.2307(7) 0.5943(4) 0.0213(17) Uani 1 d A . . .
H18A H 0.2257 0.2226 0.5738 0.026 Uiso 1 calc . . R .
H18B H 0.2097 0.3052 0.6208 0.026 Uiso 1 calc . . R .
C13 C 0.2421(2) 0.1031(7) 0.6826(4) 0.0217(18) Uani 1 d A . . .
H13A H 0.2511 0.1824 0.7020 0.026 Uiso 1 calc . . R .
H13B H 0.2399 0.0475 0.7173 0.026 Uiso 1 calc . . R .
C19 C 0.1596(2) 0.0130(7) 0.6816(4) 0.0206(17) Uani 1 d . . . .
H19A H 0.1774 -0.0438 0.7077 0.025 Uiso 1 calc A . R .
H19B H 0.1400 0.0245 0.7028 0.025 Uiso 1 calc . . R .
C15 C 0.2283(2) -0.2663(7) 0.6284(4) 0.0236(18) Uani 1 d . . . .
H15A H 0.2337 -0.3043 0.5905 0.028 Uiso 1 calc A . R .
H15B H 0.2277 -0.3312 0.6598 0.028 Uiso 1 calc . . R .
C8 C 0.0605(2) 0.0222(7) 0.3664(4) 0.0236(18) Uani 1 d . . . .
H8BC H 0.0652 0.0021 0.3247 0.028 Uiso 0.501(7) calc A 2 R .
H8BD H 0.0533 0.1088 0.3656 0.028 Uiso 0.501(7) calc A 2 R .
H8AA H 0.0671 0.0685 0.3319 0.028 Uiso 0.499(7) calc A 1 R .
H8AB H 0.0438 0.0735 0.3831 0.028 Uiso 0.499(7) calc A 1 R .
O22 O 0.0564(8) 0.131(2) 0.6863(11) 0.035(6) Uani 0.499(7) d A 1 . .
N9 N 0.0527(2) 0.2555(7) 0.4770(4) 0.042(2) Uani 1 d A . . .
C16 C 0.2575(2) -0.1724(7) 0.6579(4) 0.0228(18) Uani 1 d A . . .
H16A H 0.2549 -0.1462 0.7001 0.027 Uiso 1 calc . . R .
H16B H 0.2816 -0.2089 0.6636 0.027 Uiso 1 calc . . R .
O19 O 0.0849(7) -0.4100(18) 0.6039(15) 0.030(6) Uani 0.499(7) d A 1 D .
H19 H 0.066(2) -0.374(2) 0.611(10) 0.045 Uiso 0.499(7) d A 1 DR .
C20 C 0.1775(2) 0.1358(7) 0.6756(4) 0.0228(18) Uani 1 d A . . .
H20C H 0.1591 0.1957 0.6548 0.027 Uiso 1 calc . . R .
H20D H 0.1896 0.1668 0.7187 0.027 Uiso 1 calc . . R .
C14 C 0.2690(2) 0.0503(7) 0.6488(4) 0.0246(19) Uani 1 d A . . .
H14A H 0.2742 0.1109 0.6186 0.030 Uiso 1 calc . . R .
H14B H 0.2917 0.0305 0.6804 0.030 Uiso 1 calc . . R .
C12 C 0.2689(2) -0.0873(8) 0.5574(4) 0.0270(19) Uani 1 d A . . .
H12A H 0.2667 -0.1746 0.5458 0.032 Uiso 1 calc . . R .
H12B H 0.2947 -0.0652 0.5686 0.032 Uiso 1 calc . . R .
N8 N 0.0705(2) 0.1206(9) 0.6394(4) 0.040(2) Uani 1 d . . . .
C1 C 0.1297(6) -0.2343(12) 0.3157(6) 0.017(5) Uani 0.499(7) d A 1 . U
H1A H 0.1523 -0.2304 0.3021 0.020 Uiso 0.499(7) calc A 1 R .
H1B H 0.1104 -0.1980 0.2814 0.020 Uiso 0.499(7) calc A 1 R .
O25 O 0.0307(7) 0.3396(17) 0.4481(8) 0.041(6) Uani 0.501(7) d A 1 . .
C6' C 0.1120(5) -0.4663(11) 0.4677(7) 0.020(3) Uani 0.501(7) d A 2 . .
H6'A H 0.0875 -0.4845 0.4715 0.024 Uiso 0.501(7) calc A 2 R .
H6'B H 0.1288 -0.5262 0.4936 0.024 Uiso 0.501(7) calc A 2 R .
C3' C 0.0524(3) -0.3885(16) 0.3414(9) 0.022(4) Uani 0.501(7) d A 2 . .
H3'A H 0.0451 -0.4376 0.3743 0.026 Uiso 0.501(7) calc A 2 R .
H3'B H 0.0462 -0.4349 0.3010 0.026 Uiso 0.501(7) calc A 2 R .
C4' C 0.0315(5) -0.2676(13) 0.3322(6) 0.022(3) Uani 0.501(7) d A 2 . U
H4'A H 0.0355 -0.2240 0.2946 0.026 Uiso 0.501(7) calc A 2 R .
H4'B H 0.0055 -0.2841 0.3244 0.026 Uiso 0.501(7) calc A 2 R .
C9' C 0.0290(5) -0.2385(15) 0.4444(6) 0.027(3) Uani 0.501(7) d A 2 . .
H9'A H 0.0357 -0.3255 0.4511 0.032 Uiso 0.501(7) calc A 2 R .
H9'B H 0.0025 -0.2342 0.4308 0.032 Uiso 0.501(7) calc A 2 R .
C7' C 0.0306(3) -0.0577(10) 0.3776(7) 0.017(3) Uani 0.501(7) d A 2 . .
H7'A H 0.0100 -0.0553 0.3396 0.021 Uiso 0.501(7) calc A 2 R .
H7'B H 0.0226 -0.0264 0.4145 0.021 Uiso 0.501(7) calc A 2 R .
C21 C 0.0842(6) -0.5421(16) 0.6083(10) 0.036(5) Uani 0.499(7) d A 1 D .
H21A H 0.0602 -0.5720 0.5870 0.053 Uiso 0.499(7) calc A 1 GR .
H21B H 0.0902 -0.5664 0.6533 0.053 Uiso 0.499(7) calc A 1 GR .
H21C H 0.1018 -0.5768 0.5877 0.053 Uiso 0.499(7) calc A 1 GR .
O27 O 0.0248(5) -0.3724(15) 0.6517(9) 0.067(5) Uani 0.50 d B 1 . .
H27 H 0.0298 -0.4397 0.6699 0.100 Uiso 0.50 calc B 1 GR .
C7 C 0.0410(4) -0.0914(11) 0.3382(6) 0.027(4) Uani 0.499(7) d A 1 . .
H7A H 0.0515 -0.1228 0.3042 0.032 Uiso 0.499(7) calc A 1 R .
H7B H 0.0155 -0.0722 0.3189 0.032 Uiso 0.499(7) calc A 1 R .
C9 C 0.0231(4) -0.1517(16) 0.4384(6) 0.027(3) Uani 0.499(7) d A 1 . .
H9A H -0.0017 -0.1833 0.4259 0.032 Uiso 0.499(7) calc A 1 R .
H9B H 0.0223 -0.0619 0.4417 0.032 Uiso 0.499(7) calc A 1 R .
C4 C 0.0299(5) -0.3032(13) 0.3530(8) 0.022(3) Uani 0.499(7) d A 1 . .
H4A H 0.0074 -0.2819 0.3210 0.026 Uiso 0.499(7) calc A 1 R .
H4B H 0.0237 -0.3633 0.3825 0.026 Uiso 0.499(7) calc A 1 R .
C2' C 0.1061(4) -0.3289(15) 0.3059(6) 0.022(3) Uani 0.501(7) d A 2 . U
H2'A H 0.0878 -0.2789 0.2764 0.027 Uiso 0.501(7) calc A 2 R .
H2'B H 0.1112 -0.4010 0.2822 0.027 Uiso 0.501(7) calc A 2 R .
C2 C 0.1205(4) -0.3676(13) 0.3248(8) 0.022(3) Uani 0.499(7) d A 1 . .
H2A H 0.1116 -0.4077 0.2829 0.027 Uiso 0.499(7) calc A 1 R .
H2B H 0.1422 -0.4116 0.3490 0.027 Uiso 0.499(7) calc A 1 R .
C5' C 0.1133(5) -0.4740(14) 0.3978(7) 0.022(4) Uani 0.501(7) d A 2 . .
H5'A H 0.1385 -0.4697 0.3950 0.027 Uiso 0.501(7) calc A 2 R .
H5'B H 0.1030 -0.5524 0.3793 0.027 Uiso 0.501(7) calc A 2 R .
C5 C 0.0968(5) -0.4849(13) 0.4009(8) 0.023(5) Uani 0.499(7) d A 1 . U
H5A H 0.1040 -0.5527 0.3768 0.027 Uiso 0.499(7) calc A 1 R .
H5B H 0.0738 -0.5071 0.4105 0.027 Uiso 0.499(7) calc A 1 R .
C3 C 0.0552(3) -0.365(2) 0.3179(7) 0.022(4) Uani 0.499(7) d A 1 . .
H3A H 0.0467 -0.4491 0.3054 0.026 Uiso 0.499(7) calc A 1 R .
H3B H 0.0554 -0.3193 0.2787 0.026 Uiso 0.499(7) calc A 1 R .
O19' O 0.0888(8) -0.440(2) 0.5876(12) 0.032(6) Uani 0.501(7) d A 2 D .
H19' H 0.084(4) -0.482(12) 0.553(4) 0.048 Uiso 0.501(7) d A 2 DR .
C21' C 0.0673(10) -0.494(3) 0.6264(13) 0.090(11) Uani 0.501(7) d A 2 D .
H21D H 0.0545 -0.5652 0.6041 0.135 Uiso 0.501(7) calc A 2 GR .
H21E H 0.0500 -0.4347 0.6340 0.135 Uiso 0.501(7) calc A 2 GR .
H21F H 0.0830 -0.5204 0.6673 0.135 Uiso 0.501(7) calc A 2 GR .
C22 C 0.0167(8) -0.287(3) 0.6950(18) 0.109(13) Uani 0.50 d B 1 . .
H22A H 0.0199 -0.2046 0.6806 0.164 Uiso 0.50 calc B 1 GR .
H22B H 0.0327 -0.3003 0.7374 0.164 Uiso 0.50 calc B 1 GR .
H22C H -0.0083 -0.2982 0.6969 0.164 Uiso 0.50 calc B 1 GR .
C6 C 0.1256(5) -0.4636(11) 0.4632(8) 0.020(3) Uani 0.499(7) d A 1 . U
H6A H 0.1237 -0.5273 0.4944 0.024 Uiso 0.499(7) calc A 1 R .
H6B H 0.1497 -0.4705 0.4548 0.024 Uiso 0.499(7) calc A 1 R .
C1' C 0.1404(4) -0.2544(13) 0.3298(8) 0.016(4) Uani 0.501(7) d A 2 . U
H1'A H 0.1605 -0.3079 0.3518 0.019 Uiso 0.501(7) calc A 2 R .
H1'B H 0.1471 -0.2144 0.2936 0.019 Uiso 0.501(7) calc A 2 R .
C10 C 0.0444(3) -0.2087(16) 0.5028(8) 0.018(3) Uani 0.499(7) d A 1 . U
H10A H 0.0325 -0.1890 0.5370 0.022 Uiso 0.499(7) calc A 1 R .
H10B H 0.0453 -0.2984 0.4989 0.022 Uiso 0.499(7) calc A 1 R .
O25' O 0.0356(7) 0.3576(16) 0.4786(12) 0.059(7) Uani 0.499(7) d A 2 . .
O11' O 0.1114(5) 0.3044(17) 0.2883(11) 0.020(5) Uani 0.501(7) d A 2 . U
O22' O 0.0578(9) 0.172(2) 0.6813(12) 0.038(7) Uani 0.501(7) d A 2 . U
O12' O 0.1390(4) 0.2370(19) 0.3851(4) 0.013(4) Uani 0.501(7) d A 2 . U
C10' C 0.0421(3) -0.1707(17) 0.5095(7) 0.018(3) Uani 0.501(7) d A 2 . .
H10C H 0.0305 -0.0899 0.5078 0.022 Uiso 0.501(7) calc A 2 R .
H10D H 0.0366 -0.2187 0.5445 0.022 Uiso 0.501(7) calc A 2 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 O6 2.309(5) . ?
Dy1 O9 2.454(5) . ?
Dy1 O5 2.421(5) . ?
Dy1 O1 2.454(5) . ?
Dy1 O13 2.486(5) . ?
Dy1 O10 2.502(5) . ?
Dy1 O2 2.289(5) . ?
Dy1 O15 2.513(5) . ?
Dy1 O12 2.55(2) . ?
Dy1 N5 2.906(7) . ?
Dy1 N6 2.917(7) . ?
Dy1 O12' 2.46(2) . ?
Dy2 Fe1 3.2626(10) . ?
Dy2 O9 2.623(5) . ?
Dy2 O3 2.283(5) . ?
Dy2 O8 2.478(5) . ?
Dy2 O7 2.297(5) . ?
Dy2 O4 2.444(5) . ?
Dy2 O16 2.494(5) . ?
Dy2 O20 2.418(6) . ?
Dy2 O18 2.496(5) . ?
Dy2 N7 2.920(7) . ?
Dy2 O19 2.503(19) . ?
Dy2 O19' 2.547(17) . ?
Dy3 Fe1 3.3233(11) . ?
Dy3 Fe2 3.3249(11) . ?
Dy3 O9 2.448(5) . ?
Dy3 O5 2.328(5) . ?
Dy3 O1 2.344(5) . ?
Dy3 O8 2.344(5) . ?
Dy3 O4 2.332(5) . ?
Dy3 O21 2.578(6) . ?
Dy3 O24 2.539(6) . ?
Dy3 O23 2.563(6) . ?
Dy3 O26 2.521(6) . ?
Dy3 N9 2.936(7) . ?
Fe1 O9 2.024(5) . ?
Fe1 O1 2.231(5) . ?
Fe1 O3 1.954(5) . ?
Fe1 O2 1.963(5) . ?
Fe1 O4 2.210(5) . ?
Fe1 N1 2.390(6) . ?
Fe1 N2 2.262(6) . ?
Fe2 O6 1.981(5) . ?
Fe2 O9 2.043(5) . ?
Fe2 O5 2.251(5) . ?
Fe2 O8 2.157(6) . ?
Fe2 O7 1.965(5) . ?
Fe2 N3 2.385(6) . ?
Fe2 N4 2.241(6) . ?
O6 C11 1.397(9) . ?
O5 C17 1.432(8) . ?
O1 C8 1.440(9) . ?
O3 C6' 1.396(11) . ?
O3 C6 1.405(11) . ?
O13 N6 1.270(8) . ?
O8 C19 1.445(8) . ?
O7 C15 1.420(9) . ?
O10 N5 1.251(8) . ?
O2 C1 1.409(11) . ?
O2 C1' 1.404(11) . ?
O15 N6 1.273(8) . ?
O4 C10 1.440(11) . ?
O4 C10' 1.436(11) . ?
O12 N5 1.271(10) . ?
O14 N6 1.220(8) . ?
O16 N7 1.280(8) . ?
N1 C3' 1.460(12) . ?
N1 C2' 1.475(12) . ?
N1 C2 1.477(12) . ?
N1 C5' 1.483(11) . ?
N1 C5 1.487(12) . ?
N1 C3 1.459(12) . ?
O17 N7 1.213(8) . ?
O18 N7 1.279(9) . ?
O21 N8 1.272(10) . ?
O24 N9 1.268(9) . ?
O11 N5 1.259(10) . ?
O23 N8 1.283(10) . ?
N3 C16 1.490(9) . ?
N3 C14 1.486(9) . ?
N3 C12 1.472(10) . ?
N5 O11' 1.254(10) . ?
N5 O12' 1.278(10) . ?
N4 C18 1.483(9) . ?
N4 C13 1.502(9) . ?
N4 C20 1.499(10) . ?
C17 C18 1.517(11) . ?
O26 N9 1.249(10) . ?
N2 C4' 1.469(12) . ?
N2 C9' 1.490(12) . ?
N2 C7' 1.511(12) . ?
N2 C7 1.521(12) . ?
N2 C9 1.489(12) . ?
N2 C4 1.478(12) . ?
C11 C12 1.515(10) . ?
C13 C14 1.496(12) . ?
C19 C20 1.505(11) . ?
C15 C16 1.508(11) . ?
C8 C7' 1.484(14) . ?
C8 C7 1.473(14) . ?
O22 N8 1.247(12) . ?
N9 O25 1.277(12) . ?
N9 O25' 1.280(12) . ?
O19 C21 1.425(16) . ?
N8 O22' 1.247(12) . ?
C1 C2 1.500(14) . ?
C6' C5' 1.499(14) . ?
C3' C4' 1.509(14) . ?
C9' C10' 1.530(15) . ?
O27 C22 1.39(4) . ?
C9 C10 1.528(15) . ?
C4 C3 1.508(14) . ?
C2' C1' 1.498(14) . ?
C5 C6 1.502(14) . ?
O19' C21' 1.424(16) . ?

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
O6 Dy1 O9 69.34(17) . . ?
O6 Dy1 O5 71.01(17) . . ?
O6 Dy1 O1 130.67(17) . . ?
O6 Dy1 O13 79.66(17) . . ?
O6 Dy1 O10 149.52(18) . . ?
O6 Dy1 O15 77.58(17) . . ?
O6 Dy1 O12 128.4(3) . . ?
O6 Dy1 N5 143.65(18) . . ?
O6 Dy1 N6 78.49(18) . . ?
O6 Dy1 O12' 123.3(3) . . ?
O9 Dy1 O1 62.42(16) . . ?
O9 Dy1 O13 125.39(16) . . ?
O9 Dy1 O10 140.24(16) . . ?
O9 Dy1 O15 146.28(16) . . ?
O9 Dy1 O12 122.1(3) . . ?
O9 Dy1 N5 138.03(18) . . ?
O9 Dy1 N6 142.47(17) . . ?
O9 Dy1 O12' 128.7(4) . . ?
O5 Dy1 O9 62.37(15) . . ?
O5 Dy1 O1 78.08(17) . . ?
O5 Dy1 O13 144.08(17) . . ?
O5 Dy1 O10 123.74(16) . . ?
O5 Dy1 O15 101.14(16) . . ?
O5 Dy1 O12 73.2(2) . . ?
O5 Dy1 N5 99.01(17) . . ?
O5 Dy1 N6 124.44(17) . . ?
O5 Dy1 O12' 75.2(2) . . ?
O1 Dy1 O13 137.80(16) . . ?
O1 Dy1 O10 79.81(16) . . ?
O1 Dy1 O15 147.13(16) . . ?
O1 Dy1 O12 74.1(4) . . ?
O1 Dy1 N5 77.54(18) . . ?
O1 Dy1 N6 150.17(16) . . ?
O1 Dy1 O12' 82.5(4) . . ?
O13 Dy1 O10 74.99(17) . . ?
O13 Dy1 O15 51.35(16) . . ?
O13 Dy1 O12 112.5(3) . . ?
O13 Dy1 N5 92.38(18) . . ?
O13 Dy1 N6 25.64(16) . . ?
O10 Dy1 O15 73.46(17) . . ?
O10 Dy1 O12 51.1(2) . . ?
O10 Dy1 N5 25.37(17) . . ?
O10 Dy1 N6 71.32(17) . . ?
O2 Dy1 O6 104.91(18) . . ?
O2 Dy1 O9 70.67(16) . . ?
O2 Dy1 O5 131.17(17) . . ?
O2 Dy1 O1 68.81(18) . . ?
O2 Dy1 O13 75.73(17) . . ?
O2 Dy1 O10 85.06(17) . . ?
O2 Dy1 O15 126.13(17) . . ?
O2 Dy1 O12 126.6(3) . . ?
O2 Dy1 N5 107.33(18) . . ?
O2 Dy1 N6 100.70(18) . . ?
O2 Dy1 O12' 131.5(3) . . ?
O15 Dy1 O12 74.3(4) . . ?
O15 Dy1 N5 70.08(19) . . ?
O15 Dy1 N6 25.76(16) . . ?
O12 Dy1 N5 25.9(2) . . ?
O12 Dy1 N6 92.9(4) . . ?
N5 Dy1 N6 79.47(19) . . ?
O12' Dy1 O13 105.9(4) . . ?
O12' Dy1 O10 51.0(2) . . ?
O12' Dy1 O15 65.9(4) . . ?
O12' Dy1 O12 8.5(6) . . ?
O12' Dy1 N5 25.9(2) . . ?
O12' Dy1 N6 85.1(4) . . ?
O9 Dy2 Fe1 38.32(10) . . ?
O9 Dy2 N7 141.57(19) . . ?
O3 Dy2 Fe1 36.08(12) . . ?
O3 Dy2 O9 66.47(16) . . ?
O3 Dy2 O8 125.33(16) . . ?
O3 Dy2 O7 102.14(18) . . ?
O3 Dy2 O4 69.97(18) . . ?
O3 Dy2 O16 76.58(17) . . ?
O3 Dy2 O20 134.91(19) . . ?
O3 Dy2 O18 126.84(18) . . ?
O3 Dy2 N7 101.37(18) . . ?
O3 Dy2 O19 83.0(6) . . ?
O3 Dy2 O19' 72.8(5) . . ?
O8 Dy2 Fe1 91.31(11) . . ?
O8 Dy2 O9 59.46(15) . . ?
O8 Dy2 O16 140.27(17) . . ?
O8 Dy2 O18 104.22(17) . . ?
O8 Dy2 N7 125.60(17) . . ?
O8 Dy2 O19 133.8(4) . . ?
O8 Dy2 O19' 144.9(6) . . ?
O7 Dy2 Fe1 100.53(12) . . ?
O7 Dy2 O9 68.71(16) . . ?
O7 Dy2 O8 65.93(17) . . ?
O7 Dy2 O4 127.04(16) . . ?
O7 Dy2 O16 77.84(18) . . ?
O7 Dy2 O20 122.30(19) . . ?
O7 Dy2 O18 79.73(19) . . ?
O7 Dy2 N7 79.49(18) . . ?
O7 Dy2 O19 150.8(7) . . ?
O7 Dy2 O19' 145.7(7) . . ?
O4 Dy2 Fe1 42.64(12) . . ?
O4 Dy2 O9 60.11(16) . . ?
O4 Dy2 O8 76.87(16) . . ?
O4 Dy2 O16 141.47(17) . . ?
O4 Dy2 O18 147.87(19) . . ?
O4 Dy2 N7 152.83(18) . . ?
O4 Dy2 O19 81.9(7) . . ?
O4 Dy2 O19' 84.1(8) . . ?
O16 Dy2 Fe1 111.52(12) . . ?
O16 Dy2 O9 121.98(17) . . ?
O16 Dy2 O18 51.52(18) . . ?
O16 Dy2 N7 25.85(18) . . ?
O16 Dy2 O19 75.5(6) . . ?
O16 Dy2 O19' 67.9(7) . . ?
O20 Dy2 Fe1 119.47(13) . . ?
O20 Dy2 O9 120.50(17) . . ?
O20 Dy2 O8 72.93(19) . . ?
O20 Dy2 O4 76.85(18) . . ?
O20 Dy2 O16 117.36(19) . . ?
O20 Dy2 O18 73.03(19) . . ?
O20 Dy2 N7 94.4(2) . . ?
O20 Dy2 O19 62.5(5) . . ?
O20 Dy2 O19' 74.2(5) . . ?
O18 Dy2 Fe1 162.83(13) . . ?
O18 Dy2 O9 148.16(18) . . ?
O18 Dy2 N7 25.81(19) . . ?
O18 Dy2 O19 74.6(8) . . ?
O18 Dy2 O19' 77.3(7) . . ?
N7 Dy2 Fe1 137.07(14) . . ?
O19 Dy2 Fe1 100.0(7) . . ?
O19 Dy2 O9 137.0(8) . . ?
O19 Dy2 N7 71.4(7) . . ?
O19 Dy2 O19' 11.8(6) . . ?
O19' Dy2 Fe1 94.3(6) . . ?
O19' Dy2 O9 132.6(6) . . ?
O19' Dy2 N7 68.8(8) . . ?
Fe1 Dy3 Fe2 75.01(3) . . ?
O9 Dy3 Fe1 37.32(11) . . ?
O9 Dy3 Fe2 37.73(11) . . ?
O9 Dy3 O21 125.09(17) . . ?
O9 Dy3 O24 145.29(17) . . ?
O9 Dy3 O23 143.67(17) . . ?
O9 Dy3 O26 128.59(18) . . ?
O9 Dy3 N9 144.1(2) . . ?
O5 Dy3 Fe1 92.91(12) . . ?
O5 Dy3 Fe2 42.54(12) . . ?
O5 Dy3 O9 63.75(16) . . ?
O5 Dy3 O1 82.17(17) . . ?
O5 Dy3 O8 75.65(17) . . ?
O5 Dy3 O4 127.97(17) . . ?
O5 Dy3 O21 142.58(18) . . ?
O5 Dy3 O24 125.86(18) . . ?
O5 Dy3 O23 99.4(2) . . ?
O5 Dy3 O26 75.83(18) . . ?
O5 Dy3 N9 100.8(2) . . ?
O1 Dy3 Fe1 42.10(12) . . ?
O1 Dy3 Fe2 94.06(12) . . ?
O1 Dy3 O9 64.06(16) . . ?
O1 Dy3 O8 127.83(17) . . ?
O1 Dy3 O21 135.24(19) . . ?
O1 Dy3 O24 83.33(18) . . ?
O1 Dy3 O23 149.45(19) . . ?
O1 Dy3 O26 80.80(19) . . ?
O1 Dy3 N9 82.5(2) . . ?
O8 Dy3 Fe1 92.26(12) . . ?
O8 Dy3 Fe2 40.25(13) . . ?
O8 Dy3 O9 63.77(16) . . ?
O8 Dy3 O21 78.07(18) . . ?
O8 Dy3 O24 146.80(19) . . ?
O8 Dy3 O23 81.34(18) . . ?
O8 Dy3 O26 135.27(19) . . ?
O8 Dy3 N9 147.5(2) . . ?
O4 Dy3 Fe1 41.57(13) . . ?
O4 Dy3 Fe2 92.44(13) . . ?
O4 Dy3 O9 64.22(17) . . ?
O4 Dy3 O1 75.91(17) . . ?
O4 Dy3 O8 81.73(17) . . ?
O4 Dy3 O21 72.86(19) . . ?
O4 Dy3 O24 97.86(18) . . ?
O4 Dy3 O23 122.8(2) . . ?
O4 Dy3 O26 142.78(19) . . ?
O4 Dy3 N9 121.8(2) . . ?
O21 Dy3 Fe1 114.38(15) . . ?
O21 Dy3 Fe2 118.29(13) . . ?
O21 Dy3 N9 87.5(2) . . ?
O24 Dy3 Fe1 109.49(14) . . ?
O24 Dy3 Fe2 168.39(14) . . ?
O24 Dy3 O21 70.27(18) . . ?
O24 Dy3 O23 70.98(19) . . ?
O24 Dy3 N9 25.5(2) . . ?
O23 Dy3 Fe1 164.20(17) . . ?
O23 Dy3 Fe2 107.74(14) . . ?
O23 Dy3 O21 50.3(2) . . ?
O23 Dy3 N9 67.2(2) . . ?
O26 Dy3 Fe1 122.90(16) . . ?
O26 Dy3 Fe2 118.04(14) . . ?
O26 Dy3 O21 106.3(2) . . ?
O26 Dy3 O24 50.40(19) . . ?
O26 Dy3 O23 70.2(2) . . ?
O26 Dy3 N9 25.0(2) . . ?
N9 Dy3 Fe1 120.29(18) . . ?
N9 Dy3 Fe2 143.01(17) . . ?
Dy1 Fe1 Dy2 103.23(3) . . ?
Dy1 Fe1 Dy3 66.67(2) . . ?
Dy2 Fe1 Dy3 67.43(2) . . ?
O9 Fe1 Dy1 49.99(13) . . ?
O9 Fe1 Dy2 53.46(13) . . ?
O9 Fe1 Dy3 47.14(14) . . ?
O9 Fe1 O1 73.21(18) . . ?
O9 Fe1 O4 73.65(19) . . ?
O9 Fe1 N1 146.4(2) . . ?
O9 Fe1 N2 138.8(2) . . ?
O1 Fe1 Dy1 49.85(13) . . ?
O1 Fe1 Dy2 111.87(13) . . ?
O1 Fe1 Dy3 44.78(13) . . ?
O1 Fe1 N1 129.04(19) . . ?
O1 Fe1 N2 75.2(2) . . ?
O3 Fe1 Dy1 123.44(16) . . ?
O3 Fe1 Dy2 43.50(14) . . ?
O3 Fe1 Dy3 110.90(15) . . ?
O3 Fe1 O9 85.6(2) . . ?
O3 Fe1 O1 155.2(2) . . ?
O3 Fe1 O2 113.0(2) . . ?
O3 Fe1 O4 81.1(2) . . ?
O3 Fe1 N1 75.7(2) . . ?
O3 Fe1 N2 116.1(2) . . ?
O2 Fe1 Dy1 45.11(15) . . ?
O2 Fe1 Dy2 128.97(16) . . ?
O2 Fe1 Dy3 111.09(15) . . ?
O2 Fe1 O9 87.0(2) . . ?
O2 Fe1 O1 79.3(2) . . ?
O2 Fe1 O4 155.5(2) . . ?
O2 Fe1 N1 75.3(2) . . ?
O2 Fe1 N2 112.3(2) . . ?
O4 Fe1 Dy1 110.47(13) . . ?
O4 Fe1 Dy2 48.50(13) . . ?
O4 Fe1 Dy3 44.43(13) . . ?
O4 Fe1 O1 80.70(18) . . ?
O4 Fe1 N1 128.9(2) . . ?
O4 Fe1 N2 75.7(2) . . ?
N1 Fe1 Dy1 120.38(16) . . ?
N1 Fe1 Dy2 118.54(14) . . ?
N1 Fe1 Dy3 166.50(16) . . ?
N2 Fe1 Dy1 120.48(16) . . ?
N2 Fe1 Dy2 118.75(17) . . ?
N2 Fe1 Dy3 91.64(16) . . ?
N2 Fe1 N1 74.9(2) . . ?
Dy1 Fe2 Dy2 102.27(3) . . ?
Dy1 Fe2 Dy3 66.37(2) . . ?
Dy2 Fe2 Dy3 67.21(2) . . ?
O6 Fe2 Dy1 45.17(15) . . ?
O6 Fe2 Dy2 124.98(15) . . ?
O6 Fe2 Dy3 111.34(15) . . ?
O6 Fe2 O9 84.7(2) . . ?
O6 Fe2 O5 80.70(19) . . ?
O6 Fe2 O8 155.5(2) . . ?
O6 Fe2 N3 74.8(2) . . ?
O6 Fe2 N4 111.8(2) . . ?
O9 Fe2 Dy1 49.44(13) . . ?
O9 Fe2 Dy2 53.05(13) . . ?
O9 Fe2 Dy3 47.15(14) . . ?
O9 Fe2 O5 71.81(18) . . ?
O9 Fe2 O8 74.12(19) . . ?
O9 Fe2 N3 145.6(2) . . ?
O9 Fe2 N4 138.9(2) . . ?
O5 Fe2 Dy1 48.50(12) . . ?
O5 Fe2 Dy2 110.95(13) . . ?
O5 Fe2 Dy3 44.36(13) . . ?
O5 Fe2 N3 129.5(2) . . ?
O8 Fe2 Dy1 110.37(13) . . ?
O8 Fe2 Dy2 49.05(13) . . ?
O8 Fe2 Dy3 44.61(13) . . ?
O8 Fe2 O5 81.05(18) . . ?
O8 Fe2 N3 129.7(2) . . ?
O8 Fe2 N4 78.5(2) . . ?
O7 Fe2 Dy1 127.39(14) . . ?
O7 Fe2 Dy2 43.52(15) . . ?
O7 Fe2 Dy3 110.16(15) . . ?
O7 Fe2 O6 114.0(2) . . ?
O7 Fe2 O9 88.18(19) . . ?
O7 Fe2 O5 154.4(2) . . ?
O7 Fe2 O8 78.1(2) . . ?
O7 Fe2 N3 75.8(2) . . ?
O7 Fe2 N4 115.5(2) . . ?
N3 Fe2 Dy1 119.70(15) . . ?
N3 Fe2 Dy2 119.30(15) . . ?
N3 Fe2 Dy3 167.20(15) . . ?
N4 Fe2 Dy1 117.07(15) . . ?
N4 Fe2 Dy2 123.18(16) . . ?
N4 Fe2 Dy3 92.03(16) . . ?
N4 Fe2 O5 74.16(19) . . ?
N4 Fe2 N3 75.2(2) . . ?
Fe2 O6 Dy1 97.3(2) . . ?
C11 O6 Dy1 135.6(4) . . ?
C11 O6 Fe2 121.8(4) . . ?
Dy1 O9 Dy2 173.6(2) . . ?
Dy3 O9 Dy1 94.12(16) . . ?
Dy3 O9 Dy2 92.23(16) . . ?
Fe1 O9 Dy1 90.83(17) . . ?
Fe1 O9 Dy2 88.21(17) . . ?
Fe1 O9 Dy3 95.54(19) . . ?
Fe1 O9 Fe2 168.9(3) . . ?
Fe2 O9 Dy1 91.32(18) . . ?
Fe2 O9 Dy2 88.46(16) . . ?
Fe2 O9 Dy3 95.12(18) . . ?
Dy3 O5 Dy1 98.13(17) . . ?
Fe2 O5 Dy1 87.34(16) . . ?
Fe2 O5 Dy3 93.09(17) . . ?
C17 O5 Dy1 131.2(4) . . ?
C17 O5 Dy3 120.6(4) . . ?
C17 O5 Fe2 116.2(4) . . ?
Dy3 O1 Dy1 96.77(18) . . ?
Fe1 O1 Dy1 86.12(17) . . ?
Fe1 O1 Dy3 93.12(17) . . ?
C8 O1 Dy1 129.3(4) . . ?
C8 O1 Dy3 127.1(4) . . ?
C8 O1 Fe1 111.9(4) . . ?
Fe1 O3 Dy2 100.4(2) . . ?
C6' O3 Dy2 131.2(7) . . ?
C6' O3 Fe1 122.0(8) . . ?
C6' O3 C6 22.5(10) . . ?
C6 O3 Dy2 136.6(7) . . ?
C6 O3 Fe1 123.0(8) . . ?
N6 O13 Dy1 96.5(4) . . ?
Dy3 O8 Dy2 98.57(17) . . ?
Fe2 O8 Dy2 89.84(17) . . ?
Fe2 O8 Dy3 95.14(18) . . ?
C19 O8 Dy2 125.4(4) . . ?
C19 O8 Dy3 129.0(4) . . ?
C19 O8 Fe2 108.0(4) . . ?
Fe2 O7 Dy2 100.38(19) . . ?
C15 O7 Dy2 136.3(4) . . ?
C15 O7 Fe2 121.3(5) . . ?
N5 O10 Dy1 95.7(4) . . ?
Fe1 O2 Dy1 97.5(2) . . ?
C1 O2 Dy1 138.9(7) . . ?
C1 O2 Fe1 122.3(7) . . ?
C1' O2 Dy1 137.9(7) . . ?
C1' O2 Fe1 122.8(7) . . ?
C1' O2 C1 20.1(9) . . ?
N6 O15 Dy1 95.2(4) . . ?
Dy3 O4 Dy2 99.88(18) . . ?
Fe1 O4 Dy2 88.86(18) . . ?
Fe1 O4 Dy3 94.01(18) . . ?
C10 O4 Dy2 123.5(7) . . ?
C10 O4 Dy3 130.9(8) . . ?
C10 O4 Fe1 107.4(8) . . ?
C10' O4 Dy2 132.8(8) . . ?
C10' O4 Dy3 113.9(8) . . ?
C10' O4 Fe1 118.9(7) . . ?
C10' O4 C10 18.0(11) . . ?
N5 O12 Dy1 93.0(10) . . ?
N7 O16 Dy2 96.0(4) . . ?
C3' N1 Fe1 108.5(9) . . ?
C3' N1 C2' 111.3(10) . . ?
C3' N1 C2 132.9(11) . . ?
C3' N1 C5' 115.0(11) . . ?
C3' N1 C5 90.7(10) . . ?
C2' N1 Fe1 104.6(7) . . ?
C2' N1 C2 28.3(8) . . ?
C2' N1 C5' 112.6(11) . . ?
C2' N1 C5 133.1(12) . . ?
C2 N1 Fe1 106.7(7) . . ?
C2 N1 C5' 85.1(10) . . ?
C2 N1 C5 108.0(11) . . ?
C5' N1 Fe1 103.8(7) . . ?
C5' N1 C5 25.5(8) . . ?
C5 N1 Fe1 106.6(8) . . ?
C3 N1 Fe1 113.4(8) . . ?
C3 N1 C3' 23.4(8) . . ?
C3 N1 C2' 88.2(9) . . ?
C3 N1 C2 112.0(10) . . ?
C3 N1 C5' 130.9(12) . . ?
C3 N1 C5 109.9(11) . . ?
N7 O18 Dy2 96.0(4) . . ?
O16 N7 Dy2 58.1(3) . . ?
O17 N7 Dy2 173.4(6) . . ?
O17 N7 O16 122.2(7) . . ?
O17 N7 O18 121.9(7) . . ?
O18 N7 Dy2 58.2(3) . . ?
O18 N7 O16 115.9(6) . . ?
N8 O21 Dy3 95.9(5) . . ?
N9 O24 Dy3 95.1(5) . . ?
N8 O23 Dy3 96.3(5) . . ?
C16 N3 Fe2 105.6(5) . . ?
C14 N3 Fe2 110.5(5) . . ?
C14 N3 C16 111.0(6) . . ?
C12 N3 Fe2 106.1(4) . . ?
C12 N3 C16 112.2(6) . . ?
C12 N3 C14 111.2(6) . . ?
O10 N5 Dy1 59.0(3) . . ?
O10 N5 O12 119.5(11) . . ?
O10 N5 O11 119.7(14) . . ?
O10 N5 O11' 123.0(14) . . ?
O10 N5 O12' 115.4(11) . . ?
O12 N5 Dy1 61.0(9) . . ?
O12 N5 O12' 17.1(11) . . ?
O11 N5 Dy1 168.0(10) . . ?
O11 N5 O12 117.1(16) . . ?
O11 N5 O12' 124.8(16) . . ?
O11' N5 Dy1 172.3(10) . . ?
O11' N5 O12 117.5(17) . . ?
O11' N5 O11 19.6(14) . . ?
O11' N5 O12' 118.8(16) . . ?
O12' N5 Dy1 57.2(10) . . ?
C18 N4 Fe2 105.8(4) . . ?
C18 N4 C13 110.1(6) . . ?
C18 N4 C20 111.7(6) . . ?
C13 N4 Fe2 112.0(4) . . ?
C20 N4 Fe2 108.9(4) . . ?
C20 N4 C13 108.2(6) . . ?
O5 C17 C18 109.8(6) . . ?
N9 O26 Dy3 96.5(5) . . ?
O13 N6 Dy1 57.8(4) . . ?
O13 N6 O15 116.8(6) . . ?
O15 N6 Dy1 59.1(4) . . ?
O14 N6 Dy1 176.9(5) . . ?
O14 N6 O13 121.4(6) . . ?
O14 N6 O15 121.8(6) . . ?
C4' N2 Fe1 113.8(8) . . ?
C4' N2 C9' 110.4(10) . . ?
C4' N2 C7' 111.2(9) . . ?
C4' N2 C7 80.3(9) . . ?
C4' N2 C9 128.7(11) . . ?
C4' N2 C4 23.5(8) . . ?
C9' N2 Fe1 101.3(7) . . ?
C9' N2 C7' 107.5(10) . . ?
C9' N2 C7 146.7(11) . . ?
C7' N2 Fe1 112.0(6) . . ?
C7' N2 C7 41.4(8) . . ?
C7 N2 Fe1 102.7(7) . . ?
C9 N2 Fe1 112.0(7) . . ?
C9 N2 C9' 37.7(8) . . ?
C9 N2 C7' 70.0(9) . . ?
C9 N2 C7 110.8(10) . . ?
C4 N2 Fe1 112.1(8) . . ?
C4 N2 C9' 88.6(10) . . ?
C4 N2 C7' 128.5(10) . . ?
C4 N2 C7 103.3(9) . . ?
C4 N2 C9 114.9(10) . . ?
O6 C11 C12 108.3(6) . . ?
N4 C18 C17 111.6(6) . . ?
C14 C13 N4 111.6(6) . . ?
O8 C19 C20 108.8(6) . . ?
O7 C15 C16 108.6(6) . . ?
O1 C8 C7' 109.1(7) . . ?
O1 C8 C7 115.1(8) . . ?
C7 C8 C7' 42.5(9) . . ?
O24 N9 Dy3 59.4(4) . . ?
O24 N9 O25 118.8(16) . . ?
O24 N9 O25' 121.4(15) . . ?
O26 N9 Dy3 58.5(4) . . ?
O26 N9 O24 117.7(7) . . ?
O26 N9 O25 122.1(16) . . ?
O26 N9 O25' 117.4(14) . . ?
O25 N9 Dy3 173.2(10) . . ?
O25 N9 O25' 29.8(12) . . ?
O25' N9 Dy3 157.0(12) . . ?
N3 C16 C15 108.2(6) . . ?
C21 O19 Dy2 132.2(15) . . ?
N4 C20 C19 110.2(6) . . ?
N3 C14 C13 109.1(7) . . ?
N3 C12 C11 107.7(6) . . ?
O21 N8 O23 117.4(7) . . ?
O22 N8 O21 110.8(15) . . ?
O22 N8 O23 131.5(15) . . ?
O22' N8 O21 130.5(16) . . ?
O22' N8 O23 111.8(15) . . ?
O22' N8 O22 21.6(19) . . ?
O2 C1 C2 111.9(11) . . ?
O3 C6' C5' 107.9(12) . . ?
N1 C3' C4' 112.3(13) . . ?
N2 C4' C3' 109.7(13) . . ?
N2 C9' C10' 115.4(12) . . ?
C8 C7' N2 110.3(8) . . ?
C8 C7 N2 110.3(8) . . ?
N2 C9 C10 104.6(12) . . ?
N2 C4 C3 116.8(14) . . ?
N1 C2' C1' 110.2(11) . . ?
N1 C2 C1 107.7(11) . . ?
N1 C5' C6' 109.1(12) . . ?
N1 C5 C6 109.1(12) . . ?
N1 C3 C4 108.8(12) . . ?
C21' O19' Dy2 140.0(14) . . ?
O3 C6 C5 111.6(12) . . ?
O2 C1' C2' 107.6(11) . . ?
O4 C10 C9 108.1(11) . . ?
N5 O12' Dy1 96.9(10) . . ?
O4 C10' C9' 104.4(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1024368'
#######################################################################
#
#                 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_Gd3Fe2
_audit_creation_date             2014-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H46 Fe2 Gd3 N9 O26, 0.5(C H4 O)'
_chemical_formula_sum            'C21.50 H48 Fe2 Gd3 N9 O26.50'
_chemical_formula_weight         1440.14
_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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.7638(12)
_cell_length_b                   10.7465(4)
_cell_length_c                   21.2240(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.809(4)
_cell_angle_gamma                90.00
_cell_volume                     8327.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5420
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.1681
_cell_measurement_theta_min      2.9331
_exptl_absorpt_coefficient_mu    5.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16083
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.94
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   79.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   19.0000   90.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega   52.00   88.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  178.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega  -47.00   27.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  -19.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega  -82.00  -41.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6622 -178.0000    0.0000 41
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0139105000
_diffrn_orient_matrix_UB_12      0.0344699000
_diffrn_orient_matrix_UB_13      -0.0089804000
_diffrn_orient_matrix_UB_21      -0.0042844000
_diffrn_orient_matrix_UB_22      -0.0299633000
_diffrn_orient_matrix_UB_23      -0.0308320000
_diffrn_orient_matrix_UB_31      -0.0128506000
_diffrn_orient_matrix_UB_32      0.0476527000
_diffrn_orient_matrix_UB_33      -0.0128847000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5717
_reflns_number_total             7331
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.440
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         7331
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0243P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0772
_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. 

DFIX 0.85 0.01 O19 H19
DFIX 0.85 0.01 O19' H19'
SADI O25 N9 O25' N9
SADI 0.01 O3 C6' O3 C6
SADI 0.01 C6' C5' C6 C5
SADI 0.01 N1 C5' N1 C5
SADI 0.01 N1 C2' N1 C2
SADI 0.01 N1 C3' N1 C3
SADI 0.01 C4' C3' C4 C3
SADI 0.01 C8 C7' C8 C7
SADI 0.01 O4 C10' O4 C10
SADI 0.01 O22 N8 O22' N8
SADI 0.01 C2' C1' C2 C1
SADI 0.01 O2 C1' O2 C1
SADI 0.001 N2 C4' N2 C4
SADI 0.01 N2 C7' N2 C7
SADI 0.001 N2 C9' N2 C9
SADI 0.01 C9' C10' C9 C10
DANG 2.881867 0.02 Gd2 H19
DANG 3.122351 0.02 Gd2 H19'
DANG 1.947402 0.02 C21 H19
DANG 1.894405 0.02 C21' H19'
ISOR 0.005 0.01 C4 C3
ISOR 0.01 0.01 C10
ISOR 0.01 0.02 C5
ISOR 0.01 0.02 O22
ISOR 0.005 0.01 C1
ISOR 0.01 0.02 C9
EADP C1 C1'
EADP C2 C2'
EADP C4 C4'
EADP C5 C5'
EADP C6 C6'
EADP C7 C7'
EADP C10 C10'
EADP C21 C21'
EADP O19 O19'
EADP O22 O22'
EADP C9 C9'

;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Gd1 Gd 0.657272(8) 0.52193(3) 0.415722(16) 0.01898(10) Uani 1 d A . . .
Gd2 Gd 0.633122(9) 0.23906(3) 0.591203(17) 0.02349(10) Uani 1 d A . D .
Gd3 Gd 0.601329(8) 0.54711(3) 0.528646(17) 0.02318(10) Uani 1 d A . . .
Fe4 Fe 0.68863(2) 0.45961(9) 0.56859(4) 0.0189(2) Uani 1 d . . . .
Fe5 Fe 0.60466(2) 0.30027(9) 0.43605(4) 0.0186(2) Uani 1 d A . . .
O9 O 0.64330(10) 0.3946(4) 0.5020(2) 0.0183(10) Uani 1 d A . . .
O12 O 0.63372(12) 0.7368(4) 0.3858(2) 0.0287(12) Uani 1 d . . . .
O13 O 0.69705(11) 0.4576(5) 0.3443(2) 0.0257(12) Uani 1 d . . . .
O5 O 0.65699(10) 0.6254(4) 0.5172(2) 0.0188(10) Uani 1 d A . . .
O15 O 0.70492(11) 0.6483(5) 0.3799(2) 0.0288(12) Uani 1 d . . . .
C8 C 0.56069(15) 0.5211(7) 0.3657(3) 0.0278(18) Uani 1 d . . . .
H8AA H 0.5656 0.4997 0.3244 0.033 Uiso 0.542(5) calc A 1 R .
H8AB H 0.5536 0.6080 0.3642 0.033 Uiso 0.542(5) calc A 1 R .
H8BC H 0.5675 0.5669 0.3312 0.033 Uiso 0.458(5) calc A 2 R .
H8BD H 0.5437 0.5725 0.3817 0.033 Uiso 0.458(5) calc A 2 R .
O10 O 0.62657(11) 0.6081(4) 0.3054(2) 0.0245(11) Uani 1 d . . . .
O6 O 0.70991(10) 0.4702(4) 0.4931(2) 0.0232(11) Uani 1 d A . . .
N5 N 0.62198(15) 0.7155(6) 0.3261(3) 0.0283(14) Uani 1 d A . . .
O14 O 0.73454(12) 0.5790(5) 0.3111(2) 0.0373(14) Uani 1 d . . . .
O8 O 0.64482(10) 0.4630(4) 0.6175(2) 0.0203(11) Uani 1 d A . . .
O16 O 0.66468(12) 0.0346(4) 0.6110(2) 0.0327(13) Uani 1 d A . . .
N2 N 0.54375(13) 0.3089(5) 0.3905(3) 0.0218(13) Uani 1 d . . . .
C13 C 0.74198(15) 0.6027(7) 0.6830(3) 0.0266(17) Uani 1 d . . . .
H13A H 0.7398 0.5469 0.7177 0.032 Uiso 1 calc A . R .
H13B H 0.7510 0.6820 0.7024 0.032 Uiso 1 calc . . R .
O18 O 0.65864(12) 0.1308(5) 0.6968(2) 0.0354(13) Uani 1 d A . . .
O1 O 0.59265(10) 0.5017(4) 0.4173(2) 0.0205(11) Uani 1 d A . . .
O11 O 0.60557(15) 0.7958(5) 0.2880(2) 0.0460(15) Uani 1 d . . . .
O26 O 0.58628(12) 0.7619(5) 0.4829(3) 0.0415(15) Uani 1 d A . . .
O21 O 0.56377(12) 0.5149(6) 0.6125(3) 0.0397(14) Uani 1 d A . . .
N3 N 0.75307(13) 0.4367(5) 0.6133(3) 0.0232(14) Uani 1 d A . . .
C15 C 0.72807(16) 0.2332(7) 0.6282(4) 0.0309(19) Uani 1 d . . . .
H15A H 0.7333 0.1947 0.5902 0.037 Uiso 1 calc A . R .
H15B H 0.7276 0.1686 0.6599 0.037 Uiso 1 calc . . R .
O23 O 0.59151(13) 0.6935(6) 0.6178(3) 0.0465(15) Uani 1 d A . . .
O2 O 0.63349(10) 0.3358(4) 0.3731(2) 0.0238(11) Uani 1 d . . . .
O24 O 0.53963(11) 0.6529(5) 0.4890(2) 0.0335(13) Uani 1 d A . . .
C19 C 0.65993(16) 0.5125(7) 0.6816(3) 0.0234(17) Uani 1 d . . . .
H19A H 0.6781 0.4557 0.7066 0.028 Uiso 1 calc A . R .
H19B H 0.6407 0.5225 0.7040 0.028 Uiso 1 calc . . R .
O3 O 0.62207(11) 0.1534(4) 0.4896(2) 0.0255(11) Uani 1 d A . . .
O17 O 0.67923(14) -0.0594(5) 0.7054(3) 0.0453(15) Uani 1 d . . . .
N7 N 0.66827(16) 0.0320(7) 0.6726(3) 0.0380(17) Uani 1 d A . . .
O4 O 0.58053(10) 0.3410(4) 0.5178(2) 0.0258(12) Uani 1 d A . . .
C14 C 0.76889(16) 0.5494(7) 0.6487(3) 0.0293(18) Uani 1 d A . . .
H14A H 0.7741 0.6101 0.6185 0.035 Uiso 1 calc . . R .
H14B H 0.7916 0.5290 0.6803 0.035 Uiso 1 calc . . R .
O20 O 0.59520(12) 0.2970(5) 0.6630(2) 0.0395(14) Uani 1 d A . . .
H20A H 0.6061 0.2775 0.7021 0.059 Uiso 1 d . . GR .
H20B H 0.5747 0.2584 0.6517 0.059 Uiso 1 d . . GR .
N9 N 0.55217(17) 0.7572(7) 0.4773(4) 0.048(2) Uani 1 d A . . .
O22 O 0.5566(9) 0.6305(18) 0.6877(12) 0.043(5) Uani 0.542(5) d A 1 . U
O7 O 0.69346(10) 0.2948(4) 0.6102(2) 0.0264(12) Uani 1 d A . . .
N8 N 0.57066(16) 0.6200(8) 0.6391(3) 0.045(2) Uani 1 d A . . .
N4 N 0.70495(13) 0.6210(5) 0.6366(3) 0.0249(14) Uani 1 d A . . .
C12 C 0.76835(16) 0.4145(7) 0.5567(3) 0.0303(19) Uani 1 d . . . .
H12A H 0.7661 0.3272 0.5448 0.036 Uiso 1 calc A . R .
H12B H 0.7941 0.4363 0.5678 0.036 Uiso 1 calc . . R .
C16 C 0.75709(16) 0.3270(7) 0.6568(3) 0.0268(17) Uani 1 d A . . .
H16A H 0.7548 0.3525 0.6994 0.032 Uiso 1 calc . . R .
H16B H 0.7811 0.2902 0.6620 0.032 Uiso 1 calc . . R .
C11 C 0.74778(15) 0.4925(7) 0.5008(3) 0.0250(17) Uani 1 d A . . .
H11A H 0.7533 0.5799 0.5097 0.030 Uiso 1 calc . . R .
H11B H 0.7547 0.4701 0.4613 0.030 Uiso 1 calc . . R .
C20 C 0.67726(16) 0.6360(7) 0.6758(3) 0.0275(18) Uani 1 d A . . .
H20C H 0.6891 0.6676 0.7188 0.033 Uiso 1 calc . . R .
H20D H 0.6586 0.6953 0.6546 0.033 Uiso 1 calc . . R .
C18 C 0.70564(16) 0.7318(7) 0.5946(3) 0.0269(18) Uani 1 d . . . .
H18A H 0.7258 0.7239 0.5741 0.032 Uiso 1 calc A . R .
H18B H 0.7097 0.8062 0.6213 0.032 Uiso 1 calc . . R .
C17 C 0.66963(16) 0.7442(6) 0.5420(3) 0.0224(16) Uani 1 d A . . .
H17A H 0.6514 0.7836 0.5603 0.027 Uiso 1 calc . . R .
H17B H 0.6733 0.7963 0.5069 0.027 Uiso 1 calc . . R .
O25' O 0.5300(8) 0.837(2) 0.4473(12) 0.044(6) Uani 0.458(5) d A 2 . .
C1 C 0.6403(3) 0.2493(12) 0.3290(6) 0.018(3) Uani 0.542(5) d A 1 . U
H1A H 0.6610 0.1978 0.3498 0.022 Uiso 0.542(5) calc A 1 R .
H1B H 0.6460 0.2918 0.2925 0.022 Uiso 0.542(5) calc A 1 R .
C10' C 0.5445(3) 0.2841(15) 0.5016(8) 0.017(3) Uani 0.458(5) d A 2 . .
H10A H 0.5323 0.2984 0.5360 0.020 Uiso 0.458(5) calc A 2 R .
H10B H 0.5464 0.1951 0.4956 0.020 Uiso 0.458(5) calc A 2 R .
N1 N 0.59226(12) 0.1291(5) 0.3612(3) 0.0223(14) Uani 1 d . . . .
O25 O 0.5348(8) 0.8573(19) 0.4761(11) 0.062(8) Uani 0.542(5) d A 1 . .
O27 O 0.5255(3) 0.1226(14) 0.6539(8) 0.077(5) Uani 0.50 d B 1 . .
H27 H 0.5124 0.1311 0.6168 0.115 Uiso 0.50 calc B 1 GR .
C22 C 0.5152(5) 0.210(2) 0.6958(14) 0.123(12) Uani 0.50 d B 1 . .
H22A H 0.5226 0.2916 0.6864 0.184 Uiso 0.50 calc B 1 GR .
H22B H 0.5268 0.1889 0.7403 0.184 Uiso 0.50 calc B 1 GR .
H22C H 0.4890 0.2080 0.6892 0.184 Uiso 0.50 calc B 1 GR .
C7 C 0.5308(2) 0.4421(10) 0.3769(6) 0.024(2) Uani 0.542(5) d A 1 . .
H7A H 0.5102 0.4445 0.3388 0.028 Uiso 0.542(5) calc A 1 R .
H7B H 0.5227 0.4742 0.4136 0.028 Uiso 0.542(5) calc A 1 R .
C9 C 0.5286(3) 0.2628(12) 0.4439(5) 0.027(3) Uani 0.542(5) d A 1 . U
H9A H 0.5345 0.1751 0.4501 0.032 Uiso 0.542(5) calc A 1 R .
H9B H 0.5022 0.2694 0.4298 0.032 Uiso 0.542(5) calc A 1 R .
C9' C 0.5231(3) 0.3456(16) 0.4381(6) 0.027(3) Uani 0.458(5) d A 2 . .
H9'A H 0.4981 0.3149 0.4251 0.032 Uiso 0.458(5) calc A 2 R .
H9'B H 0.5227 0.4353 0.4427 0.032 Uiso 0.458(5) calc A 2 R .
C7' C 0.5418(3) 0.4066(11) 0.3381(5) 0.024(2) Uani 0.458(5) d A 2 . .
H7'A H 0.5530 0.3742 0.3051 0.028 Uiso 0.458(5) calc A 2 R .
H7'B H 0.5163 0.4252 0.3174 0.028 Uiso 0.458(5) calc A 2 R .
C2 C 0.6065(3) 0.1691(15) 0.3051(5) 0.029(3) Uani 0.542(5) d A 1 . .
H2A H 0.5878 0.2157 0.2743 0.034 Uiso 0.542(5) calc A 1 R .
H2B H 0.6127 0.0964 0.2829 0.034 Uiso 0.542(5) calc A 1 R .
C2' C 0.6213(3) 0.1283(16) 0.3250(8) 0.029(3) Uani 0.458(5) d A 2 . .
H2'A H 0.6126 0.0881 0.2830 0.034 Uiso 0.458(5) calc A 2 R .
H2'B H 0.6430 0.0852 0.3497 0.034 Uiso 0.458(5) calc A 2 R .
O19 O 0.5856(6) 0.0928(14) 0.6003(10) 0.030(3) Uani 0.542(5) d A 1 D .
H19 H 0.5677(16) 0.128(2) 0.611(6) 0.045 Uiso 0.542(5) d A 1 DR .
C21' C 0.5644(6) 0.010(2) 0.6278(11) 0.065(4) Uani 0.458(5) d A 2 D .
H21A H 0.5748 0.0361 0.6720 0.098 Uiso 0.458(5) calc A 2 GR .
H21B H 0.5618 -0.0786 0.6263 0.098 Uiso 0.458(5) calc A 2 GR .
H21C H 0.5408 0.0483 0.6119 0.098 Uiso 0.458(5) calc A 2 GR .
C5 C 0.6119(4) 0.0246(13) 0.3991(8) 0.036(4) Uani 0.542(5) d A 1 . U
H5A H 0.6368 0.0231 0.3944 0.043 Uiso 0.542(5) calc A 1 R .
H5B H 0.6001 -0.0525 0.3812 0.043 Uiso 0.542(5) calc A 1 R .
C6 C 0.6131(5) 0.0300(11) 0.4692(8) 0.031(4) Uani 0.542(5) d A 1 . .
H6A H 0.5896 0.0073 0.4761 0.037 Uiso 0.542(5) calc A 1 R .
H6B H 0.6315 -0.0270 0.4937 0.037 Uiso 0.542(5) calc A 1 R .
C5' C 0.5956(5) 0.0154(14) 0.4014(10) 0.036(4) Uani 0.458(5) d A 2 . .
H5'A H 0.6010 -0.0559 0.3775 0.043 Uiso 0.458(5) calc A 2 R .
H5'B H 0.5729 -0.0005 0.4135 0.043 Uiso 0.458(5) calc A 2 R .
C6' C 0.6258(5) 0.0380(13) 0.4602(10) 0.031(4) Uani 0.458(5) d A 2 . .
H6'A H 0.6263 -0.0282 0.4914 0.037 Uiso 0.458(5) calc A 2 R .
H6'B H 0.6490 0.0365 0.4483 0.037 Uiso 0.458(5) calc A 2 R .
C3' C 0.5549(3) 0.1400(17) 0.3163(6) 0.020(4) Uani 0.458(5) d A 2 . .
H3'A H 0.5460 0.0586 0.3000 0.025 Uiso 0.458(5) calc A 2 R .
H3'B H 0.5556 0.1926 0.2795 0.025 Uiso 0.458(5) calc A 2 R .
C3 C 0.5519(2) 0.1075(12) 0.3405(8) 0.025(4) Uani 0.542(5) d A 1 . U
H3A H 0.5445 0.0573 0.3729 0.030 Uiso 0.542(5) calc A 1 R .
H3B H 0.5456 0.0627 0.2995 0.030 Uiso 0.542(5) calc A 1 R .
N6 N 0.71250(14) 0.5623(6) 0.3444(3) 0.0255(14) Uani 1 d A . . .
C21 C 0.5833(5) -0.0431(15) 0.6063(10) 0.065(4) Uani 0.542(5) d A 1 D .
H21D H 0.5989 -0.0823 0.5830 0.098 Uiso 0.542(5) calc A 1 GR .
H21E H 0.5584 -0.0695 0.5883 0.098 Uiso 0.542(5) calc A 1 GR .
H21F H 0.5909 -0.0662 0.6514 0.098 Uiso 0.542(5) calc A 1 GR .
O19' O 0.5880(7) 0.0478(17) 0.5879(12) 0.030(3) Uani 0.458(5) d A 2 D .
H19' H 0.581(3) 0.012(8) 0.551(2) 0.045 Uiso 0.458(5) d A 2 DR .
C4' C 0.5300(4) 0.1963(12) 0.3541(7) 0.026(3) Uani 0.458(5) d A 2 . .
H4'A H 0.5066 0.2152 0.3239 0.031 Uiso 0.458(5) calc A 2 R .
H4'B H 0.5255 0.1344 0.3845 0.031 Uiso 0.458(5) calc A 2 R .
C4 C 0.5318(4) 0.2307(11) 0.3328(5) 0.026(3) Uani 0.542(5) d A 1 . U
H4A H 0.5361 0.2743 0.2954 0.031 Uiso 0.542(5) calc A 1 R .
H4B H 0.5057 0.2155 0.3246 0.031 Uiso 0.542(5) calc A 1 R .
C1' C 0.6294(5) 0.2647(14) 0.3168(6) 0.018(3) Uani 0.458(5) d A 2 . .
H1'A H 0.6516 0.2709 0.3022 0.022 Uiso 0.458(5) calc A 2 R .
H1'B H 0.6096 0.2997 0.2829 0.022 Uiso 0.458(5) calc A 2 R .
C10 C 0.5415(2) 0.3277(14) 0.5102(6) 0.017(3) Uani 0.542(5) d A 1 . U
H10C H 0.5298 0.4081 0.5099 0.020 Uiso 0.542(5) calc A 1 R .
H10D H 0.5364 0.2771 0.5448 0.020 Uiso 0.542(5) calc A 1 R .
O22' O 0.5579(11) 0.679(2) 0.6806(14) 0.043(5) Uani 0.458(5) d 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
Gd1 Fe5 3.2009(10) . ?
Gd1 O9 2.448(4) . ?
Gd1 O12 2.497(5) . ?
Gd1 O13 2.489(4) . ?
Gd1 O5 2.426(4) . ?
Gd1 O15 2.521(4) . ?
Gd1 O10 2.509(4) . ?
Gd1 O6 2.299(4) . ?
Gd1 N5 2.902(6) . ?
Gd1 O1 2.459(4) . ?
Gd1 O2 2.283(5) . ?
Gd1 N6 2.906(6) . ?
Gd2 Fe5 3.2592(10) . ?
Gd2 O9 2.627(4) . ?
Gd2 O8 2.484(4) . ?
Gd2 O16 2.484(5) . ?
Gd2 O18 2.491(5) . ?
Gd2 O3 2.283(4) . ?
Gd2 N7 2.920(7) . ?
Gd2 O4 2.447(4) . ?
Gd2 O20 2.424(5) . ?
Gd2 O7 2.290(4) . ?
Gd2 O19 2.43(2) . ?
Gd2 O19' 2.66(2) . ?
Gd3 Fe5 3.3229(11) . ?
Gd3 O9 2.445(4) . ?
Gd3 O5 2.334(4) . ?
Gd3 O8 2.343(4) . ?
Gd3 O1 2.352(4) . ?
Gd3 O26 2.512(5) . ?
Gd3 O21 2.567(5) . ?
Gd3 O23 2.561(5) . ?
Gd3 O24 2.536(4) . ?
Gd3 O4 2.342(5) . ?
Gd3 N9 2.949(7) . ?
Gd3 N8 2.974(7) . ?
Fe4 O9 2.045(4) . ?
Fe4 O5 2.264(4) . ?
Fe4 O6 1.971(4) . ?
Fe4 O8 2.167(4) . ?
Fe4 N3 2.388(5) . ?
Fe4 O7 1.967(5) . ?
Fe4 N4 2.239(6) . ?
Fe5 O9 2.017(4) . ?
Fe5 N2 2.258(5) . ?
Fe5 O1 2.227(5) . ?
Fe5 O2 1.964(4) . ?
Fe5 O3 1.958(5) . ?
Fe5 O4 2.200(4) . ?
Fe5 N1 2.397(5) . ?
O12 N5 1.252(7) . ?
O13 N6 1.268(7) . ?
O5 C17 1.416(7) . ?
O15 N6 1.270(7) . ?
C8 O1 1.423(7) . ?
C8 C7 1.479(10) . ?
C8 C7' 1.467(11) . ?
O10 N5 1.262(7) . ?
O6 C11 1.418(7) . ?
N5 O11 1.236(7) . ?
O14 N6 1.234(7) . ?
O8 C19 1.436(7) . ?
O16 N7 1.278(7) . ?
N2 C7 1.516(10) . ?
N2 C9 1.479(9) . ?
N2 C9' 1.479(9) . ?
N2 C7' 1.517(11) . ?
N2 C4' 1.458(9) . ?
N2 C4 1.458(9) . ?
C13 C14 1.506(9) . ?
C13 N4 1.503(7) . ?
O18 N7 1.273(8) . ?
O26 N9 1.264(7) . ?
O21 N8 1.260(9) . ?
N3 C14 1.470(8) . ?
N3 C12 1.477(8) . ?
N3 C16 1.482(8) . ?
C15 O7 1.428(7) . ?
C15 C16 1.499(9) . ?
O23 N8 1.277(8) . ?
O2 C1 1.389(9) . ?
O2 C1' 1.393(10) . ?
O24 N9 1.265(8) . ?
C19 C20 1.499(9) . ?
O3 C6 1.409(10) . ?
O3 C6' 1.411(11) . ?
O17 N7 1.214(7) . ?
O4 C10' 1.451(9) . ?
O4 C10 1.449(8) . ?
N9 O25' 1.256(14) . ?
N9 O25 1.257(13) . ?
O22 N8 1.279(10) . ?
N8 O22' 1.279(11) . ?
N4 C20 1.502(8) . ?
N4 C18 1.492(8) . ?
C12 C11 1.498(9) . ?
C18 C17 1.529(8) . ?
C1 C2 1.514(12) . ?
C10' C9' 1.532(13) . ?
N1 C2 1.490(10) . ?
N1 C2' 1.489(11) . ?
N1 C5 1.468(10) . ?
N1 C5' 1.478(11) . ?
N1 C3' 1.490(9) . ?
N1 C3 1.493(9) . ?
O27 C22 1.41(3) . ?
C9 C10 1.534(12) . ?
C2' C1' 1.516(12) . ?
O19 C21 1.47(2) . ?
C21' O19' 1.44(3) . ?
C5 C6 1.478(13) . ?
C5' C6' 1.482(13) . ?
C3' C4' 1.512(12) . ?
C3 C4 1.513(12) . ?

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
O9 Gd1 Fe5 39.06(9) . . ?
O9 Gd1 O12 125.16(14) . . ?
O9 Gd1 O13 125.37(15) . . ?
O9 Gd1 O15 146.41(13) . . ?
O9 Gd1 O10 140.11(13) . . ?
O9 Gd1 N5 137.71(14) . . ?
O9 Gd1 O1 62.35(13) . . ?
O9 Gd1 N6 142.51(15) . . ?
O12 Gd1 Fe5 121.96(10) . . ?
O12 Gd1 O15 70.17(15) . . ?
O12 Gd1 O10 51.09(15) . . ?
O12 Gd1 N5 25.42(15) . . ?
O12 Gd1 N6 89.20(16) . . ?
O13 Gd1 Fe5 111.55(11) . . ?
O13 Gd1 O12 109.47(15) . . ?
O13 Gd1 O15 51.53(15) . . ?
O13 Gd1 O10 75.01(14) . . ?
O13 Gd1 N5 92.73(16) . . ?
O13 Gd1 N6 25.72(15) . . ?
O5 Gd1 Fe5 94.46(10) . . ?
O5 Gd1 O9 62.74(14) . . ?
O5 Gd1 O12 73.71(15) . . ?
O5 Gd1 O13 143.91(13) . . ?
O5 Gd1 O15 100.72(15) . . ?
O5 Gd1 O10 123.57(15) . . ?
O5 Gd1 N5 98.48(16) . . ?
O5 Gd1 O1 78.38(13) . . ?
O5 Gd1 N6 124.09(15) . . ?
O15 Gd1 Fe5 163.08(12) . . ?
O15 Gd1 N5 70.13(15) . . ?
O15 Gd1 N6 25.85(15) . . ?
O10 Gd1 Fe5 104.23(10) . . ?
O10 Gd1 O15 73.45(14) . . ?
O10 Gd1 N5 25.67(14) . . ?
O10 Gd1 N6 71.40(14) . . ?
O6 Gd1 Fe5 100.20(11) . . ?
O6 Gd1 O9 69.11(14) . . ?
O6 Gd1 O12 126.26(16) . . ?
O6 Gd1 O13 79.72(14) . . ?
O6 Gd1 O5 71.10(14) . . ?
O6 Gd1 O15 77.99(15) . . ?
O6 Gd1 O10 149.82(14) . . ?
O6 Gd1 N5 144.03(16) . . ?
O6 Gd1 O1 130.44(14) . . ?
O6 Gd1 N6 78.66(15) . . ?
N5 Gd1 Fe5 115.14(11) . . ?
N5 Gd1 N6 79.76(16) . . ?
O1 Gd1 Fe5 43.95(10) . . ?
O1 Gd1 O12 78.16(15) . . ?
O1 Gd1 O13 137.69(14) . . ?
O1 Gd1 O15 147.03(15) . . ?
O1 Gd1 O10 79.74(14) . . ?
O1 Gd1 N5 77.36(15) . . ?
O1 Gd1 N6 150.17(14) . . ?
O2 Gd1 Fe5 37.47(11) . . ?
O2 Gd1 O9 70.62(15) . . ?
O2 Gd1 O12 129.14(15) . . ?
O2 Gd1 O13 75.69(15) . . ?
O2 Gd1 O5 131.51(15) . . ?
O2 Gd1 O15 126.25(15) . . ?
O2 Gd1 O10 85.00(15) . . ?
O2 Gd1 O6 104.59(15) . . ?
O2 Gd1 N5 107.48(16) . . ?
O2 Gd1 O1 68.71(15) . . ?
O2 Gd1 N6 100.76(16) . . ?
N6 Gd1 Fe5 137.25(13) . . ?
O9 Gd2 Fe5 38.21(9) . . ?
O9 Gd2 N7 141.56(15) . . ?
O9 Gd2 O19' 133.1(6) . . ?
O8 Gd2 Fe5 91.46(10) . . ?
O8 Gd2 O9 59.71(13) . . ?
O8 Gd2 O18 104.15(16) . . ?
O8 Gd2 N7 125.26(16) . . ?
O8 Gd2 O19' 146.2(4) . . ?
O16 Gd2 Fe5 111.71(11) . . ?
O16 Gd2 O9 122.20(14) . . ?
O16 Gd2 O8 140.24(13) . . ?
O16 Gd2 O18 51.36(16) . . ?
O16 Gd2 N7 25.79(16) . . ?
O16 Gd2 O19' 66.2(5) . . ?
O18 Gd2 Fe5 162.84(13) . . ?
O18 Gd2 O9 148.43(14) . . ?
O18 Gd2 N7 25.67(16) . . ?
O18 Gd2 O19' 76.1(6) . . ?
O3 Gd2 Fe5 36.25(12) . . ?
O3 Gd2 O9 66.46(15) . . ?
O3 Gd2 O8 125.60(15) . . ?
O3 Gd2 O16 76.55(16) . . ?
O3 Gd2 O18 126.66(17) . . ?
O3 Gd2 N7 101.37(18) . . ?
O3 Gd2 O4 69.91(15) . . ?
O3 Gd2 O20 134.64(15) . . ?
O3 Gd2 O7 101.82(15) . . ?
O3 Gd2 O19 81.6(4) . . ?
O3 Gd2 O19' 72.7(5) . . ?
N7 Gd2 Fe5 137.24(14) . . ?
O4 Gd2 Fe5 42.46(10) . . ?
O4 Gd2 O9 60.06(12) . . ?
O4 Gd2 O8 77.20(14) . . ?
O4 Gd2 O16 141.26(15) . . ?
O4 Gd2 O18 147.81(15) . . ?
O4 Gd2 N7 152.85(16) . . ?
O4 Gd2 O19' 85.4(6) . . ?
O20 Gd2 Fe5 119.21(11) . . ?
O20 Gd2 O9 120.57(15) . . ?
O20 Gd2 O8 73.11(16) . . ?
O20 Gd2 O16 117.10(17) . . ?
O20 Gd2 O18 73.09(16) . . ?
O20 Gd2 N7 94.37(18) . . ?
O20 Gd2 O4 76.78(15) . . ?
O20 Gd2 O19 63.2(3) . . ?
O20 Gd2 O19' 74.8(4) . . ?
O7 Gd2 Fe5 100.43(11) . . ?
O7 Gd2 O9 68.77(14) . . ?
O7 Gd2 O8 66.14(15) . . ?
O7 Gd2 O16 77.80(16) . . ?
O7 Gd2 O18 79.94(16) . . ?
O7 Gd2 N7 79.27(16) . . ?
O7 Gd2 O4 127.16(15) . . ?
O7 Gd2 O20 122.93(16) . . ?
O7 Gd2 O19 151.3(5) . . ?
O7 Gd2 O19' 144.0(5) . . ?
O19 Gd2 Fe5 98.7(5) . . ?
O19 Gd2 O9 135.7(5) . . ?
O19 Gd2 O8 134.5(3) . . ?
O19 Gd2 O16 75.3(4) . . ?
O19 Gd2 O18 75.5(5) . . ?
O19 Gd2 N7 72.1(5) . . ?
O19 Gd2 O4 81.0(5) . . ?
O19 Gd2 O19' 11.8(6) . . ?
O19' Gd2 Fe5 94.9(6) . . ?
O19' Gd2 N7 67.5(6) . . ?
O9 Gd3 Fe5 37.16(9) . . ?
O9 Gd3 O26 128.50(15) . . ?
O9 Gd3 O21 125.17(16) . . ?
O9 Gd3 O23 143.92(14) . . ?
O9 Gd3 O24 144.96(14) . . ?
O9 Gd3 N9 144.27(18) . . ?
O9 Gd3 N8 139.95(17) . . ?
O5 Gd3 Fe5 93.15(11) . . ?
O5 Gd3 O9 64.10(14) . . ?
O5 Gd3 O8 76.02(14) . . ?
O5 Gd3 O1 82.41(14) . . ?
O5 Gd3 O26 75.48(15) . . ?
O5 Gd3 O21 142.45(16) . . ?
O5 Gd3 O23 99.21(17) . . ?
O5 Gd3 O24 125.40(16) . . ?
O5 Gd3 O4 128.26(15) . . ?
O5 Gd3 N9 100.61(17) . . ?
O5 Gd3 N8 122.00(18) . . ?
O8 Gd3 Fe5 92.48(11) . . ?
O8 Gd3 O9 64.24(14) . . ?
O8 Gd3 O1 128.15(14) . . ?
O8 Gd3 O26 135.10(16) . . ?
O8 Gd3 O21 77.73(15) . . ?
O8 Gd3 O23 81.15(16) . . ?
O8 Gd3 O24 146.73(15) . . ?
O8 Gd3 N9 146.97(19) . . ?
O8 Gd3 N8 78.52(15) . . ?
O1 Gd3 Fe5 42.01(11) . . ?
O1 Gd3 O9 63.92(13) . . ?
O1 Gd3 O26 80.97(17) . . ?
O1 Gd3 O21 135.13(16) . . ?
O1 Gd3 O23 149.41(16) . . ?
O1 Gd3 O24 83.05(15) . . ?
O1 Gd3 N9 82.81(18) . . ?
O1 Gd3 N8 149.82(14) . . ?
O26 Gd3 Fe5 122.98(13) . . ?
O26 Gd3 O21 106.33(18) . . ?
O26 Gd3 O23 70.09(19) . . ?
O26 Gd3 O24 50.33(15) . . ?
O26 Gd3 N9 25.17(16) . . ?
O26 Gd3 N8 88.1(2) . . ?
O21 Gd3 Fe5 114.43(14) . . ?
O21 Gd3 N9 87.26(18) . . ?
O21 Gd3 N8 24.93(18) . . ?
O23 Gd3 Fe5 164.24(15) . . ?
O23 Gd3 O21 50.22(19) . . ?
O23 Gd3 N9 66.80(19) . . ?
O23 Gd3 N8 25.29(19) . . ?
O24 Gd3 Fe5 109.40(12) . . ?
O24 Gd3 O21 70.56(16) . . ?
O24 Gd3 O23 71.06(15) . . ?
O24 Gd3 N9 25.26(15) . . ?
O24 Gd3 N8 68.51(16) . . ?
O4 Gd3 Fe5 41.35(11) . . ?
O4 Gd3 O9 64.16(14) . . ?
O4 Gd3 O8 82.09(15) . . ?
O4 Gd3 O1 75.41(15) . . ?
O4 Gd3 O26 142.58(16) . . ?
O4 Gd3 O21 73.12(18) . . ?
O4 Gd3 O23 123.06(18) . . ?
O4 Gd3 O24 97.76(16) . . ?
O4 Gd3 N9 121.62(17) . . ?
O4 Gd3 N8 97.9(2) . . ?
N9 Gd3 Fe5 120.54(15) . . ?
N9 Gd3 N8 75.8(2) . . ?
N8 Gd3 Fe5 139.29(18) . . ?
Gd1 Fe4 Gd2 102.30(2) . . ?
Gd1 Fe4 Gd3 66.399(18) . . ?
Gd2 Fe4 Gd3 67.190(18) . . ?
O9 Fe4 Gd1 49.33(12) . . ?
O9 Fe4 Gd2 53.19(12) . . ?
O9 Fe4 Gd3 47.13(11) . . ?
O9 Fe4 O5 71.96(16) . . ?
O9 Fe4 O8 74.37(15) . . ?
O9 Fe4 N3 145.83(18) . . ?
O9 Fe4 N4 138.96(18) . . ?
O5 Fe4 Gd1 48.65(11) . . ?
O5 Fe4 Gd2 111.15(10) . . ?
O5 Fe4 Gd3 44.55(10) . . ?
O5 Fe4 N3 129.14(18) . . ?
O6 Fe4 Gd1 44.90(11) . . ?
O6 Fe4 Gd2 124.72(14) . . ?
O6 Fe4 Gd3 111.12(12) . . ?
O6 Fe4 O9 84.30(17) . . ?
O6 Fe4 O5 80.64(16) . . ?
O6 Fe4 O8 155.32(16) . . ?
O6 Fe4 N3 75.10(18) . . ?
O6 Fe4 N4 112.1(2) . . ?
O8 Fe4 Gd1 110.46(11) . . ?
O8 Fe4 Gd2 49.24(12) . . ?
O8 Fe4 Gd3 44.64(10) . . ?
O8 Fe4 O5 81.04(15) . . ?
O8 Fe4 N3 129.56(17) . . ?
O8 Fe4 N4 78.24(18) . . ?
N3 Fe4 Gd1 119.69(14) . . ?
N3 Fe4 Gd2 119.47(15) . . ?
N3 Fe4 Gd3 167.00(14) . . ?
O7 Fe4 Gd1 127.31(14) . . ?
O7 Fe4 Gd2 43.35(11) . . ?
O7 Fe4 Gd3 109.97(12) . . ?
O7 Fe4 O9 88.15(17) . . ?
O7 Fe4 O5 154.42(16) . . ?
O7 Fe4 O6 113.99(19) . . ?
O7 Fe4 O8 78.14(17) . . ?
O7 Fe4 N3 76.16(18) . . ?
O7 Fe4 N4 115.4(2) . . ?
N4 Fe4 Gd1 117.21(15) . . ?
N4 Fe4 Gd2 123.10(15) . . ?
N4 Fe4 Gd3 92.12(13) . . ?
N4 Fe4 O5 74.08(18) . . ?
N4 Fe4 N3 74.89(19) . . ?
Gd1 Fe5 Gd2 103.33(3) . . ?
Gd1 Fe5 Gd3 66.69(2) . . ?
Gd2 Fe5 Gd3 67.42(2) . . ?
O9 Fe5 Gd1 49.88(12) . . ?
O9 Fe5 Gd2 53.67(12) . . ?
O9 Fe5 Gd3 47.06(11) . . ?
O9 Fe5 N2 138.88(19) . . ?
O9 Fe5 O1 73.34(16) . . ?
O9 Fe5 O4 74.06(16) . . ?
O9 Fe5 N1 146.02(16) . . ?
N2 Fe5 Gd1 120.73(15) . . ?
N2 Fe5 Gd2 118.54(14) . . ?
N2 Fe5 Gd3 91.83(15) . . ?
N2 Fe5 N1 75.09(18) . . ?
O1 Fe5 Gd1 50.02(10) . . ?
O1 Fe5 Gd2 112.08(11) . . ?
O1 Fe5 Gd3 44.97(11) . . ?
O1 Fe5 N2 75.21(18) . . ?
O1 Fe5 N1 129.14(17) . . ?
O2 Fe5 Gd1 44.99(13) . . ?
O2 Fe5 Gd2 129.00(12) . . ?
O2 Fe5 Gd3 111.01(14) . . ?
O2 Fe5 O9 86.88(17) . . ?
O2 Fe5 N2 112.45(19) . . ?
O2 Fe5 O1 79.21(18) . . ?
O2 Fe5 O4 155.64(19) . . ?
O2 Fe5 N1 75.31(18) . . ?
O3 Fe5 Gd1 123.39(12) . . ?
O3 Fe5 Gd2 43.59(13) . . ?
O3 Fe5 Gd3 110.98(14) . . ?
O3 Fe5 O9 85.79(18) . . ?
O3 Fe5 N2 115.85(19) . . ?
O3 Fe5 O1 155.53(18) . . ?
O3 Fe5 O2 112.90(19) . . ?
O3 Fe5 O4 81.24(18) . . ?
O3 Fe5 N1 75.30(19) . . ?
O4 Fe5 Gd1 110.79(12) . . ?
O4 Fe5 Gd2 48.65(11) . . ?
O4 Fe5 Gd3 44.68(12) . . ?
O4 Fe5 N2 75.38(17) . . ?
O4 Fe5 O1 80.85(17) . . ?
O4 Fe5 N1 128.70(18) . . ?
N1 Fe5 Gd1 120.28(13) . . ?
N1 Fe5 Gd2 118.24(14) . . ?
N1 Fe5 Gd3 166.91(12) . . ?
Gd1 O9 Gd2 173.61(18) . . ?
Gd3 O9 Gd1 94.29(15) . . ?
Gd3 O9 Gd2 92.09(13) . . ?
Fe4 O9 Gd1 91.36(15) . . ?
Fe4 O9 Gd2 88.26(14) . . ?
Fe4 O9 Gd3 95.06(16) . . ?
Fe5 O9 Gd1 91.06(15) . . ?
Fe5 O9 Gd2 88.11(15) . . ?
Fe5 O9 Gd3 95.78(14) . . ?
Fe5 O9 Fe4 168.7(2) . . ?
N5 O12 Gd1 95.7(4) . . ?
N6 O13 Gd1 95.8(4) . . ?
Gd3 O5 Gd1 97.80(15) . . ?
Fe4 O5 Gd1 86.87(14) . . ?
Fe4 O5 Gd3 92.55(16) . . ?
C17 O5 Gd1 131.7(4) . . ?
C17 O5 Gd3 120.9(3) . . ?
C17 O5 Fe4 116.4(3) . . ?
N6 O15 Gd1 94.2(4) . . ?
O1 C8 C7 108.9(6) . . ?
O1 C8 C7' 114.5(7) . . ?
C7' C8 C7 43.1(7) . . ?
N5 O10 Gd1 94.9(4) . . ?
Fe4 O6 Gd1 97.86(16) . . ?
C11 O6 Gd1 134.8(4) . . ?
C11 O6 Fe4 121.6(4) . . ?
O12 N5 Gd1 58.9(3) . . ?
O12 N5 O10 118.3(6) . . ?
O10 N5 Gd1 59.5(3) . . ?
O11 N5 Gd1 177.4(5) . . ?
O11 N5 O12 121.6(6) . . ?
O11 N5 O10 120.1(6) . . ?
Gd3 O8 Gd2 98.33(14) . . ?
Fe4 O8 Gd2 89.41(15) . . ?
Fe4 O8 Gd3 94.84(16) . . ?
C19 O8 Gd2 125.3(4) . . ?
C19 O8 Gd3 130.3(4) . . ?
C19 O8 Fe4 107.0(3) . . ?
N7 O16 Gd2 96.5(4) . . ?
C7 N2 Fe5 111.4(5) . . ?
C7 N2 C7' 41.8(7) . . ?
C9 N2 Fe5 102.0(5) . . ?
C9 N2 C7 107.0(7) . . ?
C9 N2 C7' 146.9(8) . . ?
C9' N2 Fe5 112.1(6) . . ?
C9' N2 C7 71.2(8) . . ?
C9' N2 C9 36.0(7) . . ?
C9' N2 C7' 112.4(9) . . ?
C7' N2 Fe5 101.3(5) . . ?
C4' N2 Fe5 112.3(7) . . ?
C4' N2 C7 129.0(9) . . ?
C4' N2 C9 88.4(8) . . ?
C4' N2 C9' 113.8(10) . . ?
C4' N2 C7' 104.1(9) . . ?
C4 N2 Fe5 113.4(6) . . ?
C4 N2 C7 111.7(8) . . ?
C4 N2 C9 110.7(9) . . ?
C4 N2 C9' 128.6(9) . . ?
C4 N2 C7' 80.6(7) . . ?
C4 N2 C4' 23.9(8) . . ?
N4 C13 C14 111.3(5) . . ?
N7 O18 Gd2 96.4(4) . . ?
Gd3 O1 Gd1 96.42(14) . . ?
Fe5 O1 Gd1 86.02(13) . . ?
Fe5 O1 Gd3 93.02(15) . . ?
C8 O1 Gd1 128.7(4) . . ?
C8 O1 Gd3 128.0(4) . . ?
C8 O1 Fe5 111.9(4) . . ?
N9 O26 Gd3 97.1(4) . . ?
N8 O21 Gd3 95.9(4) . . ?
C14 N3 Fe4 111.0(4) . . ?
C14 N3 C12 110.9(5) . . ?
C14 N3 C16 111.9(5) . . ?
C12 N3 Fe4 105.3(4) . . ?
C12 N3 C16 112.3(5) . . ?
C16 N3 Fe4 105.1(4) . . ?
O7 C15 C16 108.7(6) . . ?
N8 O23 Gd3 95.7(5) . . ?
Fe5 O2 Gd1 97.54(18) . . ?
C1 O2 Gd1 137.0(6) . . ?
C1 O2 Fe5 123.9(7) . . ?
C1 O2 C1' 18.9(10) . . ?
C1' O2 Gd1 140.1(8) . . ?
C1' O2 Fe5 121.1(8) . . ?
N9 O24 Gd3 96.0(4) . . ?
O8 C19 C20 109.1(5) . . ?
Fe5 O3 Gd2 100.2(2) . . ?
C6 O3 Gd2 129.9(7) . . ?
C6 O3 Fe5 124.2(8) . . ?
C6 O3 C6' 23.2(10) . . ?
C6' O3 Gd2 139.2(10) . . ?
C6' O3 Fe5 120.6(10) . . ?
O16 N7 Gd2 57.7(3) . . ?
O18 N7 Gd2 58.0(3) . . ?
O18 N7 O16 115.3(6) . . ?
O17 N7 Gd2 173.1(5) . . ?
O17 N7 O16 122.4(7) . . ?
O17 N7 O18 122.2(7) . . ?
Gd3 O4 Gd2 99.41(15) . . ?
Fe5 O4 Gd2 88.89(15) . . ?
Fe5 O4 Gd3 93.97(16) . . ?
C10' O4 Gd2 121.5(7) . . ?
C10' O4 Gd3 133.8(7) . . ?
C10' O4 Fe5 106.4(8) . . ?
C10 O4 Gd2 131.6(7) . . ?
C10 O4 Gd3 114.2(6) . . ?
C10 O4 Fe5 120.5(5) . . ?
C10 O4 C10' 20.9(9) . . ?
N3 C14 C13 109.0(5) . . ?
O26 N9 Gd3 57.7(4) . . ?
O26 N9 O24 116.1(6) . . ?
O24 N9 Gd3 58.8(3) . . ?
O25' N9 Gd3 171.1(12) . . ?
O25' N9 O26 123(2) . . ?
O25' N9 O24 118.2(19) . . ?
O25' N9 O25 29.0(16) . . ?
O25 N9 Gd3 159.9(11) . . ?
O25 N9 O26 118.8(17) . . ?
O25 N9 O24 122.8(18) . . ?
Fe4 O7 Gd2 100.53(17) . . ?
C15 O7 Gd2 136.7(4) . . ?
C15 O7 Fe4 120.8(4) . . ?
O21 N8 Gd3 59.2(4) . . ?
O21 N8 O23 118.1(6) . . ?
O21 N8 O22 111.1(13) . . ?
O21 N8 O22' 133.3(16) . . ?
O23 N8 Gd3 59.0(4) . . ?
O23 N8 O22 130.6(14) . . ?
O23 N8 O22' 108.1(16) . . ?
O22 N8 Gd3 169.8(11) . . ?
O22 N8 O22' 24.9(19) . . ?
O22' N8 Gd3 165.2(13) . . ?
C13 N4 Fe4 112.2(4) . . ?
C20 N4 Fe4 108.9(4) . . ?
C20 N4 C13 108.3(5) . . ?
C18 N4 Fe4 106.1(4) . . ?
C18 N4 C13 109.9(5) . . ?
C18 N4 C20 111.5(5) . . ?
N3 C12 C11 108.8(5) . . ?
N3 C16 C15 109.6(5) . . ?
O6 C11 C12 107.5(5) . . ?
C19 C20 N4 109.3(6) . . ?
N4 C18 C17 111.0(5) . . ?
O5 C17 C18 110.2(5) . . ?
O2 C1 C2 108.8(10) . . ?
O4 C10' C9' 106.2(11) . . ?
C2 N1 Fe5 105.1(7) . . ?
C2 N1 C3 111.2(8) . . ?
C2' N1 Fe5 107.5(7) . . ?
C2' N1 C2 29.1(7) . . ?
C2' N1 C3' 111.8(9) . . ?
C2' N1 C3 132.7(10) . . ?
C5 N1 Fe5 103.8(8) . . ?
C5 N1 C2 115.1(9) . . ?
C5 N1 C2' 86.8(9) . . ?
C5 N1 C5' 25.0(9) . . ?
C5 N1 C3' 132.3(10) . . ?
C5 N1 C3 112.1(9) . . ?
C5' N1 Fe5 106.1(9) . . ?
C5' N1 C2 134.9(11) . . ?
C5' N1 C2' 109.2(11) . . ?
C5' N1 C3' 111.1(10) . . ?
C5' N1 C3 88.3(9) . . ?
C3' N1 Fe5 110.8(7) . . ?
C3' N1 C2 86.8(8) . . ?
C3' N1 C3 25.4(7) . . ?
C3 N1 Fe5 109.0(6) . . ?
C8 C7 N2 110.5(6) . . ?
N2 C9 C10 117.2(10) . . ?
N2 C9' C10' 103.6(11) . . ?
C8 C7' N2 111.2(7) . . ?
N1 C2 C1 110.0(10) . . ?
N1 C2' C1' 104.5(12) . . ?
C21 O19 Gd2 135.3(13) . . ?
N1 C5 C6 113.8(15) . . ?
O3 C6 C5 106.8(12) . . ?
N1 C5' C6' 106.5(15) . . ?
O3 C6' C5' 111.9(17) . . ?
N1 C3' C4' 108.0(11) . . ?
N1 C3 C4 109.9(10) . . ?
O13 N6 Gd1 58.4(3) . . ?
O13 N6 O15 118.2(6) . . ?
O15 N6 Gd1 59.9(3) . . ?
O14 N6 Gd1 176.6(4) . . ?
O14 N6 O13 120.4(6) . . ?
O14 N6 O15 121.4(6) . . ?
C21' O19' Gd2 133.8(13) . . ?
N2 C4' C3' 115.2(11) . . ?
N2 C4 C3 112.0(10) . . ?
O2 C1' C2' 114.4(13) . . ?
O4 C10 C9 102.8(8) . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1024369'
