#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:34:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179925 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/20/7022021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7022021
loop_
_publ_author_name
'Zhou, Qi'
'Yang, Fen'
'Liu, Dan'
'Peng, Yu'
'Li, Guanghua'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Synthesis, structures, and magnetic properties of a family of 3d-4f
 [Na2Fe6Ln2] complexes (Ln = Y, Gd and Dy): effect of ligands on the
 connection of inorganic subunits.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1039
_journal_page_last               1046
_journal_paper_doi               10.1039/c2dt31050c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C98 H110 Dy2 Fe6 N16 Na2 O34'
_chemical_formula_sum            'C98 H110 Dy2 Fe6 N16 Na2 O34'
_chemical_formula_weight         2762.10
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.198(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7815(5)
_cell_length_b                   35.7632(15)
_cell_length_c                   17.0680(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      8.17
_cell_volume                     6296.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33715
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         8.17
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_T_max  0.6118
_exptl_absorpt_correction_T_min  0.5557
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADA
_exptl_crystal_colour            'black brown'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         10664
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0796
_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)+(0.0000P)²+46.3618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                8386
_reflns_number_total             10664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31050c.txt
_cod_data_source_block           compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6296.0(4)
_cod_original_sg_symbol_H-M      p2(1)/c
_cod_database_code               7022021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 1.51232(4) 0.974147(12) 1.40031(3) 0.03392(14) Uani 1 1 d . . .
Fe1 Fe 1.53597(12) 0.92430(3) 1.24311(9) 0.0329(3) Uani 1 1 d . A .
Fe2 Fe 1.43889(17) 0.84141(4) 1.17155(11) 0.0551(4) Uani 1 1 d . A .
Fe3 Fe 1.74547(15) 0.86161(4) 1.29927(11) 0.0505(4) Uani 1 1 d . A .
Na1 Na 1.6650(8) 0.77154(15) 1.3151(5) 0.108(2) Uani 1 1 d . . .
O1 O 1.4524(10) 0.7975(2) 1.2432(7) 0.080(3) Uani 1 1 d . A .
O2 O 1.4118(6) 0.89423(17) 1.1230(4) 0.0413(15) Uani 1 1 d . . .
O3 O 1.4105(6) 0.93166(17) 1.2718(4) 0.0366(13) Uani 1 1 d . . .
O4 O 1.5183(15) 0.7333(3) 1.3286(9) 0.124(5) Uani 1 1 d . A .
O5 O 1.8067(9) 0.8228(2) 1.3971(7) 0.073(2) Uani 1 1 d . A .
O6 O 1.6540(5) 0.94862(17) 1.3710(4) 0.0339(13) Uani 1 1 d . . .
O7 O 1.6775(6) 0.91117(17) 1.2306(4) 0.0398(14) Uani 1 1 d . . .
O8 O 1.8474(14) 0.7598(4) 1.4850(11) 0.144(5) Uani 1 1 d . A .
O9 O 1.789(3) 0.7300(9) 1.300(3) 0.112(10) Uani 0.35 1 d PU A 1
O9' O 1.623(8) 0.718(2) 1.217(6) 0.11(2) Uani 0.15 1 d PU A 2
O10 O 1.5836(6) 0.87012(16) 1.3026(4) 0.0415(15) Uani 1 1 d . . .
O11 O 1.6062(9) 0.8290(2) 1.1896(6) 0.065(2) Uani 1 1 d . A .
O12 O 1.5469(6) 1.03470(18) 1.4529(4) 0.0480(16) Uani 1 1 d . . .
O13 O 1.5397(7) 1.07671(19) 1.5428(5) 0.0531(17) Uani 1 1 d . . .
O14 O 1.7057(6) 0.9707(2) 1.5577(4) 0.0466(15) Uani 1 1 d . . .
O15 O 1.6950(6) 1.00820(19) 1.6575(4) 0.0434(15) Uani 1 1 d . . .
O16 O 1.4957(6) 0.97270(18) 1.1704(4) 0.0418(14) Uani 1 1 d . . .
O17 O 1.4632(7) 1.00828(17) 1.2627(4) 0.0450(16) Uani 1 1 d . . .
N1 N 1.3204(14) 0.8194(4) 1.0367(10) 0.100(4) Uani 1 1 d DU . .
N2 N 1.307(3) 0.8404(9) 0.962(2) 0.108(6) Uani 0.50 1 d PU A 1
N3 N 1.309(3) 0.8600(8) 0.897(2) 0.105(6) Uani 0.50 1 d PU A 1
N2' N 1.245(3) 0.7956(6) 1.024(2) 0.113(6) Uani 0.50 1 d PDU A 2
N3' N 1.185(3) 0.7627(7) 1.025(2) 0.138(8) Uani 0.50 1 d PDU A 2
N4 N 1.8764(12) 0.8519(4) 1.2731(10) 0.092(3) Uani 1 1 d DU . .
N5 N 1.902(3) 0.8540(7) 1.224(2) 0.094(5) Uani 0.65 1 d PU A 1
N6 N 1.923(3) 0.8566(8) 1.167(2) 0.118(6) Uani 0.65 1 d PU A 1
N5' N 1.925(6) 0.8656(14) 1.240(4) 0.094(7) Uani 0.35 1 d PDU A 2
N6' N 1.981(4) 0.8802(11) 1.214(3) 0.099(7) Uani 0.35 1 d PDU A 2
N7 N 1.2838(9) 0.8596(3) 1.1763(6) 0.056(2) Uani 1 1 d . . .
N8 N 1.8648(7) 0.9000(2) 1.4133(6) 0.046(2) Uani 1 1 d . . .
C1 C 1.3827(10) 0.7860(2) 1.2750(7) 0.081(4) Uani 1 1 d G . .
C2 C 1.2848(10) 0.8068(2) 1.2669(6) 0.081(4) Uani 1 1 d GU A .
C3 C 1.2230(9) 0.7932(3) 1.3062(7) 0.091(4) Uani 1 1 d GU A .
H3 H 1.1575 0.8071 1.3008 0.100 Uiso 1 1 calc . . .
C4 C 1.2592(11) 0.7589(3) 1.3535(7) 0.104(4) Uani 1 1 d GU A .
H4 H 1.2178 0.7498 1.3797 0.100 Uiso 1 1 calc . . .
C5 C 1.3570(11) 0.7382(2) 1.3615(7) 0.107(5) Uani 1 1 d GU A .
H5 H 1.3812 0.7152 1.3932 0.100 Uiso 1 1 calc . . .
C6 C 1.4188(10) 0.7517(2) 1.3223(8) 0.103(5) Uani 1 1 d GU A .
C7 C 1.2408(12) 0.8422(3) 1.2167(9) 0.065(3) Uani 1 1 d . A .
H7 H 1.1731 0.8537 1.2136 0.100 Uiso 1 1 calc . . .
C8 C 1.2278(10) 0.8970(3) 1.1298(8) 0.054(3) Uani 1 1 d . A .
C9 C 1.2805(9) 0.9053(3) 1.0707(7) 0.050(2) Uani 1 1 d . A .
H9A H 1.2294 0.8919 1.0095 0.100 Uiso 1 1 calc . . .
H9B H 1.2732 0.9318 1.0567 0.100 Uiso 1 1 calc . . .
C10 C 1.2748(10) 0.9261(3) 1.2098(8) 0.052(3) Uani 1 1 d . A .
H10A H 1.2336 0.9498 1.1797 0.100 Uiso 1 1 calc . . .
H10B H 1.2463 0.9186 1.2490 0.100 Uiso 1 1 calc . . .
C11 C 1.0778(12) 0.8978(4) 1.0632(9) 0.077(4) Uani 1 1 d . . .
H11A H 1.0469 0.8754 1.0234 0.100 Uiso 1 1 calc . . .
H11B H 1.0479 0.8967 1.1038 0.100 Uiso 1 1 calc . . .
C12 C 1.0180(16) 0.9307(7) 0.9985(14) 0.122(6) Uani 1 1 d . A .
H12A H 0.9253 0.9288 0.9607 0.100 Uiso 1 1 calc . . .
H12B H 1.0438 0.9315 0.9559 0.100 Uiso 1 1 calc . . .
H12C H 1.0461 0.9531 1.0369 0.100 Uiso 1 1 calc . . .
C13 C 1.541(2) 0.6948(7) 1.3585(18) 0.147(7) Uani 1 1 d U . .
H13A H 1.4618 0.6810 1.3184 0.100 Uiso 1 1 calc . . .
H13B H 1.5715 0.6932 1.4251 0.100 Uiso 1 1 calc . . .
H13C H 1.6051 0.6846 1.3522 0.100 Uiso 1 1 calc . . .
C14 C 1.8948(14) 0.8246(4) 1.4945(11) 0.081(3) Uani 1 1 d U . .
C15 C 1.9604(13) 0.8564(4) 1.5471(10) 0.079(3) Uani 1 1 d U A .
C16 C 2.0475(15) 0.8535(5) 1.6486(12) 0.102(4) Uani 1 1 d U . .
H16 H 2.0901 0.8748 1.6852 0.100 Uiso 1 1 calc . . .
C17 C 2.0709(19) 0.8199(6) 1.6947(14) 0.129(5) Uani 1 1 d U A .
H17 H 2.1299 0.8186 1.7619 0.100 Uiso 1 1 calc . . .
C18 C 2.007(2) 0.7881(6) 1.6420(15) 0.134(5) Uani 1 1 d U . .
H18 H 2.0275 0.7651 1.6735 0.100 Uiso 1 1 calc . . .
C19 C 1.9170(18) 0.7900(6) 1.5458(14) 0.112(5) Uani 1 1 d U A .
C20 C 1.9424(10) 0.8924(3) 1.5042(8) 0.056(3) Uani 1 1 d . A .
H20 H 1.9913 0.9120 1.5460 0.100 Uiso 1 1 calc . . .
C21 C 1.8546(9) 0.9398(3) 1.3811(7) 0.039(2) Uani 1 1 d . A .
C22 C 1.7790(9) 0.9382(3) 1.2691(7) 0.043(2) Uani 1 1 d . A .
H22A H 1.7427 0.9625 1.2413 0.100 Uiso 1 1 calc . . .
H22B H 1.8373 0.9313 1.2527 0.100 Uiso 1 1 calc . . .
C23 C 1.7801(9) 0.9624(3) 1.4091(7) 0.042(2) Uani 1 1 d . A .
H23A H 1.8304 0.9630 1.4794 0.100 Uiso 1 1 calc . . .
H23B H 1.7722 0.9879 1.3870 0.100 Uiso 1 1 calc . . .
C24 C 1.9874(10) 0.9586(3) 1.4262(8) 0.059(3) Uani 1 1 d . . .
H24A H 1.9724 0.9828 1.3956 0.100 Uiso 1 1 calc . . .
H24B H 2.0273 0.9630 1.4944 0.100 Uiso 1 1 calc . . .
C25 C 2.0830(11) 0.9374(4) 1.4180(10) 0.077(4) Uani 1 1 d . A .
H25A H 2.1624 0.9513 1.4493 0.100 Uiso 1 1 calc . . .
H25B H 2.0472 0.9340 1.3507 0.100 Uiso 1 1 calc . . .
H25C H 2.1002 0.9135 1.4487 0.100 Uiso 1 1 calc . . .
C26 C 1.872(6) 0.7260(17) 1.552(4) 0.131(19) Uani 0.50 1 d PU A 1
C26' C 1.900(6) 0.7198(14) 1.516(4) 0.139(19) Uani 0.50 1 d PU A 2
C27 C 1.5945(11) 0.8637(3) 1.3907(7) 0.052(3) Uani 1 1 d . A .
H27A H 1.6147 0.8379 1.4090 0.100 Uiso 1 1 calc . . .
H27B H 1.5138 0.8698 1.3799 0.100 Uiso 1 1 calc . . .
H27C H 1.6621 0.8792 1.4417 0.100 Uiso 1 1 calc . . .
C28 C 1.6103(18) 0.8136(4) 1.1158(12) 0.094(5) Uani 1 1 d . . .
H28A H 1.5327 0.7995 1.0721 0.100 Uiso 1 1 calc . . .
H28B H 1.6843 0.7975 1.1440 0.100 Uiso 1 1 calc . . .
H28C H 1.6169 0.8334 1.0808 0.100 Uiso 1 1 calc . . .
C30 C 1.6092(10) 1.0970(3) 1.4486(7) 0.045(2) Uani 1 1 d . . .
C31 C 1.6566(15) 1.1308(3) 1.4981(10) 0.076(4) Uani 1 1 d . A .
H31 H 1.6574 1.1353 1.5521 0.100 Uiso 1 1 calc . . .
C32 C 1.7025(16) 1.1577(5) 1.4671(12) 0.093(4) Uani 1 1 d U . .
H32 H 1.7331 1.1803 1.5000 0.100 Uiso 1 1 calc . . .
C33 C 1.7029(19) 1.1511(5) 1.3889(13) 0.103(5) Uani 1 1 d . A .
H33 H 1.7354 1.1691 1.3691 0.100 Uiso 1 1 calc . . .
C34 C 1.6559(16) 1.1182(5) 1.3394(11) 0.086(4) Uani 1 1 d . . .
H34 H 1.6562 1.1138 1.2858 0.100 Uiso 1 1 calc . . .
C35 C 1.6084(11) 1.0916(3) 1.3683(8) 0.055(3) Uani 1 1 d . A .
H35 H 1.5751 1.0695 1.3332 0.100 Uiso 1 1 calc . . .
C36 C 1.5633(8) 1.0674(3) 1.4830(6) 0.039(2) Uani 1 1 d . A .
C37 C 1.8990(9) 0.9827(3) 1.7140(6) 0.044(2) Uani 1 1 d . . .
C38 C 1.9650(11) 1.0077(4) 1.7897(8) 0.067(3) Uani 1 1 d . A .
H38 H 1.9201 1.0271 1.7937 0.100 Uiso 1 1 calc . . .
C39 C 2.0993(12) 1.0042(5) 1.8611(10) 0.089(4) Uani 1 1 d . . .
H39 H 2.1436 1.0218 1.9107 0.100 Uiso 1 1 calc . . .
C40 C 2.1628(11) 0.9753(6) 1.8569(10) 0.086(4) Uani 1 1 d . A .
H40 H 2.2510 0.9723 1.9053 0.100 Uiso 1 1 calc . . .
C41 C 2.0997(13) 0.9507(5) 1.7831(12) 0.093(5) Uani 1 1 d . . .
H41 H 2.1452 0.9310 1.7809 0.100 Uiso 1 1 calc . . .
C42 C 1.9665(11) 0.9542(4) 1.7096(8) 0.066(3) Uani 1 1 d . A .
H42 H 1.9246 0.9373 1.6583 0.100 Uiso 1 1 calc . . .
C43 C 1.7546(8) 0.9874(3) 1.6373(6) 0.038(2) Uani 1 1 d . A .
C44 C 1.4326(9) 1.0351(2) 1.1242(6) 0.038(2) Uani 1 1 d . . .
C45 C 1.3557(11) 1.0641(3) 1.1164(8) 0.058(3) Uani 1 1 d . A .
H45 H 1.3272 1.0646 1.1554 0.100 Uiso 1 1 calc . . .
C46 C 1.3207(13) 1.0930(3) 1.0491(9) 0.074(4) Uani 1 1 d . . .
H46 H 1.2690 1.1127 1.0433 0.100 Uiso 1 1 calc . . .
C47 C 1.3638(16) 1.0918(4) 0.9924(9) 0.081(4) Uani 1 1 d . A .
H47 H 1.3384 1.1105 0.9466 0.100 Uiso 1 1 calc . . .
C48 C 1.4409(16) 1.0647(4) 1.0007(10) 0.083(4) Uani 1 1 d . . .
H48 H 1.4726 1.0652 0.9637 0.100 Uiso 1 1 calc . . .
C49 C 1.4737(11) 1.0354(3) 1.0652(7) 0.057(3) Uani 1 1 d . A .
H49 H 1.5240 1.0158 1.0687 0.100 Uiso 1 1 calc . . .
C50 C 1.4680(8) 1.0036(2) 1.1914(6) 0.035(2) Uani 1 1 d . A .
O1W O 0.729(3) 0.6729(8) 0.194(2) 0.078(8) Uani 0.30 1 d PU . .
O2W O 0.977(4) 0.7710(11) 0.339(3) 0.070(11) Uani 0.20 1 d PU . .
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'
Na Na 0.0362 0.0249 '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'
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
O12 Dy1 O15 79.3(2) . 3_878
O12 Dy1 O6 117.4(2) . .
O15 Dy1 O6 149.2(2) 3_878 .
O12 Dy1 O3 149.1(2) . .
O15 Dy1 O3 85.1(2) 3_878 .
O6 Dy1 O3 67.4(2) . .
O12 Dy1 O13 127.7(2) . 3_878
O15 Dy1 O13 81.6(2) 3_878 3_878
O6 Dy1 O13 103.4(2) . 3_878
O3 Dy1 O13 75.3(2) . 3_878
O12 Dy1 O14 76.8(2) . .
O15 Dy1 O14 132.3(2) 3_878 .
O6 Dy1 O14 78.4(2) . .
O3 Dy1 O14 131.9(2) . .
O13 Dy1 O14 81.3(3) 3_878 .
O12 Dy1 O17 77.2(2) . .
O15 Dy1 O17 82.6(2) 3_878 .
O6 Dy1 O17 77.0(2) . .
O3 Dy1 O17 74.4(2) . .
O13 Dy1 O17 146.7(2) 3_878 .
O14 Dy1 O17 130.0(2) . .
O12 Dy1 Fe1 136.42(17) . .
O15 Dy1 Fe1 115.11(15) 3_878 .
O6 Dy1 Fe1 34.73(14) . .
O3 Dy1 Fe1 34.11(14) . .
O13 Dy1 Fe1 95.75(16) 3_878 .
O14 Dy1 Fe1 110.71(15) . .
O17 Dy1 Fe1 65.31(14) . .
O3 Fe1 O6 82.4(2) . .
O3 Fe1 O7 171.2(2) . .
O6 Fe1 O7 94.2(2) . .
O3 Fe1 O2 93.3(2) . .
O6 Fe1 O2 172.0(2) . .
O7 Fe1 O2 89.1(3) . .
O3 Fe1 O16 95.1(2) . .
O6 Fe1 O16 93.0(2) . .
O7 Fe1 O16 93.1(2) . .
O2 Fe1 O16 94.1(2) . .
O3 Fe1 O10 92.8(2) . .
O6 Fe1 O10 93.3(2) . .
O7 Fe1 O10 79.2(2) . .
O2 Fe1 O10 80.1(3) . .
O16 Fe1 O10 170.4(2) . .
O3 Fe1 Dy1 42.07(17) . .
O6 Fe1 Dy1 42.21(15) . .
O7 Fe1 Dy1 136.03(19) . .
O2 Fe1 Dy1 134.84(18) . .
O16 Fe1 Dy1 85.71(16) . .
O10 Fe1 Dy1 103.80(16) . .
O1 Fe2 O2 162.4(3) . .
O1 Fe2 O11 91.9(4) . .
O2 Fe2 O11 100.3(3) . .
O1 Fe2 N1 97.5(5) . .
O2 Fe2 N1 93.7(5) . .
O11 Fe2 N1 95.9(4) . .
O1 Fe2 N7 87.8(4) . .
O2 Fe2 N7 77.9(3) . .
O11 Fe2 N7 169.9(3) . .
N1 Fe2 N7 94.2(5) . .
O1 Fe2 O10 91.7(3) . .
O2 Fe2 O10 79.2(2) . .
O11 Fe2 O10 76.3(3) . .
N1 Fe2 O10 168.1(4) . .
N7 Fe2 O10 93.6(3) . .
O1 Fe2 Na1 41.3(3) . .
O2 Fe2 Na1 146.2(2) . .
O11 Fe2 Na1 51.2(2) . .
N1 Fe2 Na1 105.9(5) . .
N7 Fe2 Na1 126.4(3) . .
O10 Fe2 Na1 76.4(2) . .
O5 Fe3 N4 95.8(4) . .
O5 Fe3 O7 160.6(3) . .
N4 Fe3 O7 98.8(4) . .
O5 Fe3 O11 94.0(4) . .
N4 Fe3 O11 95.1(5) . .
O7 Fe3 O11 97.3(3) . .
O5 Fe3 N8 88.1(4) . .
N4 Fe3 N8 94.3(5) . .
O7 Fe3 N8 78.1(3) . .
O11 Fe3 N8 170.1(3) . .
O5 Fe3 O10 89.0(3) . .
N4 Fe3 O10 170.7(5) . .
O7 Fe3 O10 78.4(2) . .
O11 Fe3 O10 76.6(3) . .
N8 Fe3 O10 93.8(3) . .
O5 Fe3 Na1 41.6(3) . .
N4 Fe3 Na1 100.5(4) . .
O7 Fe3 Na1 145.3(2) . .
O11 Fe3 Na1 52.6(3) . .
N8 Fe3 Na1 128.4(2) . .
O10 Fe3 Na1 77.9(2) . .
O9 Na1 O5 103.2(10) . .
O9 Na1 O9' 44(2) . .
O5 Na1 O9' 144(2) . .
O9 Na1 O1 147.0(10) . .
O5 Na1 O1 104.0(3) . .
O9' Na1 O1 103.6(19) . .
O9 Na1 O4 105.5(10) . .
O5 Na1 O4 137.8(5) . .
O9' Na1 O4 76(2) . .
O1 Na1 O4 64.3(4) . .
O9 Na1 O8 77.5(10) . .
O5 Na1 O8 64.7(4) . .
O9' Na1 O8 110.7(19) . .
O1 Na1 O8 131.7(5) . .
O4 Na1 O8 92.2(5) . .
O9 Na1 O11 106.8(10) . .
O5 Na1 O11 69.0(3) . .
O9' Na1 O11 102.1(19) . .
O1 Na1 O11 66.8(3) . .
O4 Na1 O11 128.7(5) . .
O8 Na1 O11 133.1(5) . .
O9 Na1 Fe3 109.8(10) . .
O5 Na1 Fe3 33.1(2) . .
O9' Na1 Fe3 130.5(19) . .
O1 Na1 Fe3 84.2(2) . .
O4 Na1 Fe3 144.6(4) . .
O8 Na1 Fe3 97.6(4) . .
O11 Na1 Fe3 36.04(19) . .
O9 Na1 Fe2 136.5(10) . .
O5 Na1 Fe2 83.6(2) . .
O9' Na1 Fe2 109.4(19) . .
O1 Na1 Fe2 32.0(2) . .
O4 Na1 Fe2 96.0(4) . .
O8 Na1 Fe2 139.8(4) . .
O11 Na1 Fe2 35.22(19) . .
Fe3 Na1 Fe2 55.79(9) . .
C1 O1 Fe2 131.8(8) . .
C1 O1 Na1 119.4(7) . .
Fe2 O1 Na1 106.7(4) . .
C9 O2 Fe1 115.0(5) . .
C9 O2 Fe2 112.0(6) . .
Fe1 O2 Fe2 104.1(3) . .
C10 O3 Fe1 128.3(5) . .
C10 O3 Dy1 123.5(5) . .
Fe1 O3 Dy1 103.8(2) . .
C6 O4 C13 118.0(14) . .
C6 O4 Na1 116.6(6) . .
C13 O4 Na1 124.4(14) . .
C14 O5 Fe3 130.0(9) . .
C14 O5 Na1 123.7(8) . .
Fe3 O5 Na1 105.4(4) . .
C23 O6 Fe1 125.2(5) . .
C23 O6 Dy1 125.5(5) . .
Fe1 O6 Dy1 103.1(2) . .
C22 O7 Fe1 115.2(5) . .
C22 O7 Fe3 111.4(5) . .
Fe1 O7 Fe3 104.5(3) . .
C19 O8 C26' 121(3) . .
C19 O8 C26 107(3) . .
C26' O8 C26 34(2) . .
C19 O8 Na1 119.3(8) . .
C26' O8 Na1 119(3) . .
C26 O8 Na1 130(2) . .
C27 O10 Fe1 118.1(5) . .
C27 O10 Fe3 120.6(6) . .
Fe1 O10 Fe3 97.3(2) . .
C27 O10 Fe2 120.2(6) . .
Fe1 O10 Fe2 96.4(2) . .
Fe3 O10 Fe2 99.0(2) . .
C28 O11 Fe2 123.1(9) . .
C28 O11 Fe3 125.2(9) . .
Fe2 O11 Fe3 106.7(3) . .
C28 O11 Na1 105.7(7) . .
Fe2 O11 Na1 93.5(3) . .
Fe3 O11 Na1 91.4(3) . .
C36 O12 Dy1 177.6(6) . .
C36 O13 Dy1 113.0(6) . 3_878
C43 O14 Dy1 136.5(6) . .
C43 O15 Dy1 141.2(6) . 3_878
C50 O16 Fe1 125.9(5) . .
C50 O17 Dy1 138.4(5) . .
N2' N1 N2 124(2) . .
N2' N1 Fe2 117.6(15) . .
N2 N1 Fe2 115.9(13) . .
N3 N2 N1 173(3) . .
N1 N2' N3' 166(3) . .
N5 N4 N5' 25(4) . .
N5 N4 Fe3 148(2) . .
N5' N4 Fe3 142(3) . .
N4 N5 N6 176(4) . .
N4 N5' N6' 175(7) . .
C7 N7 C8 119.8(10) . .
C7 N7 Fe2 125.6(9) . .
C8 N7 Fe2 114.6(6) . .
C20 N8 C21 118.8(9) . .
C20 N8 Fe3 126.5(8) . .
C21 N8 Fe3 114.7(6) . .
O1 C1 C2 124.5(8) . .
O1 C1 C6 115.4(8) . .
C2 C1 C6 120.0 . .
C3 C2 C1 120.0 . .
C3 C2 C7 117.4(8) . .
C1 C2 C7 122.6(8) . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
O4 C6 C5 123.7(8) . .
O4 C6 C1 116.3(8) . .
C5 C6 C1 120.0 . .
N7 C7 C2 127.6(12) . .
N7 C7 H7 116.2 . .
C2 C7 H7 116.2 . .
N7 C8 C10 108.7(8) . .
N7 C8 C9 105.2(8) . .
C10 C8 C9 111.1(9) . .
N7 C8 C11 113.7(10) . .
C10 C8 C11 107.8(9) . .
C9 C8 C11 110.3(9) . .
O2 C9 C8 110.4(8) . .
O2 C9 H9A 109.6 . .
C8 C9 H9A 109.6 . .
O2 C9 H9B 109.6 . .
C8 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
O3 C10 C8 115.2(8) . .
O3 C10 H10A 108.5 . .
C8 C10 H10A 108.5 . .
O3 C10 H10B 108.5 . .
C8 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
C12 C11 C8 115.7(12) . .
C12 C11 H11A 108.4 . .
C8 C11 H11A 108.4 . .
C12 C11 H11B 108.4 . .
C8 C11 H11B 108.4 . .
H11A C11 H11B 107.4 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O4 C13 H13A 109.5 . .
O4 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O4 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O5 C14 C15 125.6(11) . .
O5 C14 C19 115.4(16) . .
C15 C14 C19 119.0(15) . .
C14 C15 C16 118.2(13) . .
C14 C15 C20 123.7(12) . .
C16 C15 C20 118.0(15) . .
C17 C16 C15 121.3(18) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C16 C17 C18 120.3(16) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C19 C18 C17 120.4(17) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C18 C19 O8 125.5(17) . .
C18 C19 C14 120(2) . .
O8 C19 C14 113.7(15) . .
N8 C20 C15 125.9(12) . .
N8 C20 H20 117.1 . .
C15 C20 H20 117.1 . .
N8 C21 C23 108.8(7) . .
N8 C21 C24 113.5(8) . .
C23 C21 C24 108.6(8) . .
N8 C21 C22 105.8(7) . .
C23 C21 C22 110.8(7) . .
C24 C21 C22 109.4(8) . .
O7 C22 C21 109.2(7) . .
O7 C22 H22A 109.8 . .
C21 C22 H22A 109.8 . .
O7 C22 H22B 109.8 . .
C21 C22 H22B 109.8 . .
H22A C22 H22B 108.3 . .
O6 C23 C21 114.9(7) . .
O6 C23 H23A 108.5 . .
C21 C23 H23A 108.5 . .
O6 C23 H23B 108.5 . .
C21 C23 H23B 108.5 . .
H23A C23 H23B 107.5 . .
C25 C24 C21 116.4(10) . .
C25 C24 H24A 108.2 . .
C21 C24 H24A 108.2 . .
C25 C24 H24B 108.2 . .
C21 C24 H24B 108.2 . .
H24A C24 H24B 107.3 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O10 C27 H27A 109.5 . .
O10 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O10 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O11 C28 H28A 109.5 . .
O11 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O11 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C35 C30 C31 118.1(9) . .
C35 C30 C36 121.2(9) . .
C31 C30 C36 120.6(9) . .
C32 C31 C30 120.1(12) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C33 C32 C31 120.3(14) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C32 C33 C34 120.1(12) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C33 C34 C35 120.2(12) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C34 C35 C30 121.1(11) . .
C34 C35 H35 119.5 . .
C30 C35 H35 119.5 . .
O12 C36 O13 121.2(9) . .
O12 C36 C30 121.0(9) . .
O13 C36 C30 117.8(9) . .
C42 C37 C38 118.6(9) . .
C42 C37 C43 121.5(9) . .
C38 C37 C43 119.9(9) . .
C37 C38 C39 121.1(11) . .
C37 C38 H38 119.5 . .
C39 C38 H38 119.5 . .
C40 C39 C38 119.2(13) . .
C40 C39 H39 120.4 . .
C38 C39 H39 120.4 . .
C39 C40 C41 120.4(11) . .
C39 C40 H40 119.8 . .
C41 C40 H40 119.8 . .
C40 C41 C42 121.3(13) . .
C40 C41 H41 119.4 . .
C42 C41 H41 119.4 . .
C37 C42 C41 119.4(12) . .
C37 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
O15 C43 O14 125.7(8) . .
O15 C43 C37 117.3(8) . .
O14 C43 C37 117.0(8) . .
C45 C44 C49 118.5(9) . .
C45 C44 C50 121.5(8) . .
C49 C44 C50 120.1(8) . .
C44 C45 C46 119.8(10) . .
C44 C45 H45 120.1 . .
C46 C45 H45 120.1 . .
C47 C46 C45 119.1(11) . .
C47 C46 H46 120.4 . .
C45 C46 H46 120.4 . .
C48 C47 C46 122.0(11) . .
C48 C47 H47 119.0 . .
C46 C47 H47 119.0 . .
C47 C48 C49 119.5(12) . .
C47 C48 H48 120.3 . .
C49 C48 H48 120.3 . .
C44 C49 C48 121.1(11) . .
C44 C49 H49 119.5 . .
C48 C49 H49 119.5 . .
O17 C50 O16 124.2(7) . .
O17 C50 C44 118.9(7) . .
O16 C50 C44 116.8(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O12 2.285(7) .
Dy1 O15 2.304(6) 3_878
Dy1 O6 2.331(5) .
Dy1 O3 2.332(6) .
Dy1 O13 2.336(7) 3_878
Dy1 O14 2.345(6) .
Dy1 O17 2.378(6) .
Dy1 Fe1 3.3803(12) .
Fe1 O3 1.952(6) .
Fe1 O6 1.977(6) .
Fe1 O7 2.000(6) .
Fe1 O2 2.008(6) .
Fe1 O16 2.011(6) .
Fe1 O10 2.104(6) .
Fe2 O1 1.933(8) .
Fe2 O2 2.009(6) .
Fe2 O11 2.021(8) .
Fe2 N1 2.022(13) .
Fe2 N7 2.132(9) .
Fe2 O10 2.143(7) .
Fe2 Na1 3.498(7) .
Fe3 O5 1.946(8) .
Fe3 N4 2.000(11) .
Fe3 O7 2.017(6) .
Fe3 O11 2.024(9) .
Fe3 N8 2.120(9) .
Fe3 O10 2.125(6) .
Fe3 Na1 3.440(6) .
Na1 O9 2.29(3) .
Na1 O5 2.367(12) .
Na1 O9' 2.39(8) .
Na1 O1 2.411(13) .
Na1 O4 2.440(15) .
Na1 O8 2.457(16) .
Na1 O11 2.733(10) .
O1 C1 1.352(11) .
O2 C9 1.414(11) .
O3 C10 1.413(11) .
O4 C6 1.379(17) .
O4 C13 1.44(3) .
O5 C14 1.350(17) .
O6 C23 1.422(11) .
O7 C22 1.428(11) .
O8 C19 1.39(2) .
O8 C26' 1.54(5) .
O8 C26 1.56(5) .
O10 C27 1.444(11) .
O11 C28 1.404(15) .
O12 C36 1.244(11) .
O13 C36 1.268(11) .
O13 Dy1 2.336(7) 3_878
O14 C43 1.262(11) .
O15 C43 1.249(10) .
O15 Dy1 2.304(6) 3_878
O16 C50 1.276(10) .
O17 C50 1.265(10) .
N1 N2' 1.207(9) .
N1 N2 1.40(4) .
N2 N3 1.32(4) .
N2' N3' 1.407(9) .
N4 N5 1.07(2) .
N4 N5' 1.164(9) .
N5 N6 1.14(3) .
N5' N6' 1.164(9) .
N7 C7 1.270(13) .
N7 C8 1.502(15) .
N8 C20 1.284(13) .
N8 C21 1.502(12) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C2 C7 1.445(15) .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C7 H7 0.9300 .
C8 C10 1.531(15) .
C8 C9 1.536(14) .
C8 C11 1.547(17) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.48(2) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.38(2) .
C14 C19 1.44(2) .
C15 C16 1.41(2) .
C15 C20 1.429(17) .
C16 C17 1.37(2) .
C16 H16 0.9300 .
C17 C18 1.38(3) .
C17 H17 0.9300 .
C18 C19 1.34(3) .
C18 H18 0.9300 .
C20 H20 0.9300 .
C21 C23 1.526(12) .
C21 C24 1.544(14) .
C21 C22 1.552(13) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.513(16) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C30 C35 1.378(13) .
C30 C31 1.391(15) .
C30 C36 1.491(13) .
C31 C32 1.383(19) .
C31 H31 0.9300 .
C32 C33 1.36(2) .
C32 H32 0.9300 .
C33 C34 1.36(2) .
C33 H33 0.9300 .
C34 C35 1.368(16) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C37 C42 1.366(14) .
C37 C38 1.374(15) .
C37 C43 1.514(13) .
C38 C39 1.406(17) .
C38 H38 0.9300 .
C39 C40 1.34(2) .
C39 H39 0.9300 .
C40 C41 1.35(2) .
C40 H40 0.9300 .
C41 C42 1.401(17) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C44 C45 1.382(13) .
C44 C49 1.383(13) .
C44 C50 1.473(12) .
C45 C46 1.407(16) .
C45 H45 0.9300 .
C46 C47 1.369(19) .
C46 H46 0.9300 .
C47 C48 1.329(19) .
C47 H47 0.9300 .
C48 C49 1.391(16) .
C48 H48 0.9300 .
C49 H49 0.9300 .
