#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:34:24 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179925 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/20/7022024.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_7022024
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 Fe6 N16 Na2 O34 Y2'
_chemical_formula_sum            'C98 H110 Fe6 N16 Na2 O34 Y2'
_chemical_formula_weight         2614.92
_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                 126.420(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6479(5)
_cell_length_b                   35.2806(13)
_cell_length_c                   16.9188(9)
_cell_measurement_reflns_used    10288
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      8.19
_cell_volume                     6075.1(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  0.1018
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32484
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         8.19
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         10288
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.002
_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+24.4044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                7740
_reflns_number_total             10288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31050c.txt
_cod_data_source_block           compound-4
_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.

'_symmetry_cell_setting' value
'MONOCLINIC' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

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_sg_symbol_H-M      P2(1)/C
_cod_database_code               7022024
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
Y1 Y 0.51200(6) 0.973704(17) 0.39966(4) 0.02725(17) Uani 1 1 d . . .
Fe1 Fe 0.53726(8) 0.92299(2) 0.24363(6) 0.0260(2) Uani 1 1 d . . .
Fe2 Fe 0.43693(11) 0.83923(3) 0.17050(7) 0.0390(3) Uani 1 1 d . A .
Fe3 Fe 0.74825(10) 0.85923(3) 0.30205(7) 0.0369(3) Uani 1 1 d . . .
Na1 Na 0.6635(4) 0.76829(10) 0.3160(3) 0.0798(11) Uani 1 1 d U . .
O1 O 0.4489(6) 0.79562(14) 0.2437(4) 0.0572(14) Uani 1 1 d . . .
O2 O 0.4137(4) 0.89265(12) 0.1219(3) 0.0303(10) Uani 1 1 d . A .
O3 O 0.4079(4) 0.93091(12) 0.2696(3) 0.0282(9) Uani 1 1 d . A .
O4 O 0.5167(8) 0.73114(17) 0.3358(5) 0.0802(19) Uani 1 1 d U A .
O5 O 0.8102(5) 0.82010(14) 0.4004(4) 0.0518(13) Uani 1 1 d . . .
O6 O 0.6562(4) 0.94798(12) 0.3726(3) 0.0275(9) Uani 1 1 d . . .
O7 O 0.6816(4) 0.90942(11) 0.2325(3) 0.0284(9) Uani 1 1 d . . .
O8 O 0.8463(8) 0.7556(2) 0.4880(6) 0.101(2) Uani 1 1 d U . .
O9 O 0.706(2) 0.7165(6) 0.2475(16) 0.139(6) Uani 0.50 1 d PU . .
O10 O 0.5838(4) 0.86839(11) 0.3038(3) 0.0285(9) Uani 1 1 d . . .
O11 O 0.6073(5) 0.82607(13) 0.1923(4) 0.0461(12) Uani 1 1 d . . .
O12 O 0.5444(5) 1.03501(13) 0.4504(3) 0.0400(11) Uani 1 1 d . . .
O13 O 0.4675(5) 0.92268(13) 0.4610(3) 0.0452(12) Uani 1 1 d . . .
O14 O 0.7071(4) 0.97095(14) 0.5582(3) 0.0397(11) Uani 1 1 d . . .
O15 O 0.3030(4) 0.99039(14) 0.3415(3) 0.0394(11) Uani 1 1 d . . .
O16 O 0.4967(4) 0.97209(12) 0.1696(3) 0.0349(10) Uani 1 1 d . . .
O17 O 0.4630(5) 1.00790(12) 0.2620(3) 0.0386(11) Uani 1 1 d . . .
N1 N 0.3174(8) 0.8166(2) 0.0354(6) 0.071(2) Uani 1 1 d D . .
N2 N 0.2071(9) 0.8084(5) -0.0101(16) 0.050(6) Uani 0.30 1 d PDU A 1
N3 N 0.1017(13) 0.7977(9) -0.052(2) 0.103(10) Uani 0.30 1 d PDU A 1
N2' N 0.243(2) 0.7916(7) 0.0287(15) 0.080(5) Uani 0.50 1 d PU A 2
N3' N 0.158(3) 0.7705(9) 0.013(2) 0.138(8) Uani 0.50 1 d PU A 2
N2" N 0.310(3) 0.8395(9) -0.041(2) 0.050(8) Uani 0.20 1 d PU A 3
N3" N 0.301(4) 0.8578(10) -0.106(3) 0.062(9) Uani 0.20 1 d PU A 3
N4 N 0.8803(7) 0.8489(2) 0.2768(6) 0.0662(19) Uani 1 1 d U . .
N5 N 0.9115(8) 0.8577(3) 0.2290(7) 0.081(2) Uani 1 1 d U . .
N6 C 0.9433(12) 0.8657(4) 0.1808(10) 0.106(3) Uani 1 1 d U . .
N7 N 0.2802(5) 0.85834(16) 0.1732(4) 0.0365(13) Uani 1 1 d . . .
N8 N 0.8694(5) 0.89795(15) 0.4177(4) 0.0342(13) Uani 1 1 d . . .
C1 C 0.3827(9) 0.7854(2) 0.2797(6) 0.055(2) Uani 1 1 d . A .
C2 C 0.2821(9) 0.8069(2) 0.2685(6) 0.052(2) Uani 1 1 d . . .
C3 C 0.2227(9) 0.7941(3) 0.3128(6) 0.065(2) Uani 1 1 d . A .
H3 H 0.1564 0.8083 0.3070 0.100 Uiso 1 1 calc . . .
C4 C 0.2629(12) 0.7611(3) 0.3640(7) 0.076(3) Uani 1 1 d . . .
H4 H 0.2234 0.7531 0.3931 0.100 Uiso 1 1 calc . . .
C5 C 0.3600(12) 0.7389(3) 0.3742(7) 0.074(3) Uani 1 1 d . A .
H5 H 0.3851 0.7163 0.4093 0.100 Uiso 1 1 calc . . .
C6 C 0.4194(10) 0.7508(3) 0.3315(6) 0.065(2) Uani 1 1 d . . .
C7 C 0.2370(8) 0.8420(2) 0.2161(5) 0.0448(18) Uani 1 1 d . A .
H7 H 0.1693 0.8541 0.2129 0.100 Uiso 1 1 calc . . .
C8 C 0.2246(6) 0.89641(19) 0.1241(4) 0.0331(15) Uani 1 1 d . A .
C9 C 0.2799(7) 0.9038(2) 0.0663(5) 0.0388(16) Uani 1 1 d . . .
H9A H 0.2295 0.8897 0.0052 0.100 Uiso 1 1 calc . . .
H9B H 0.2724 0.9305 0.0506 0.100 Uiso 1 1 calc . . .
C10 C 0.2721(7) 0.9259(2) 0.2045(5) 0.0385(16) Uani 1 1 d . . .
H10A H 0.2325 0.9500 0.1735 0.100 Uiso 1 1 calc . . .
H10B H 0.2399 0.9188 0.2421 0.100 Uiso 1 1 calc . . .
C11 C 0.0726(7) 0.8958(3) 0.0542(5) 0.053(2) Uani 1 1 d . . .
C12 C 0.011(2) 0.8680(6) -0.0194(15) 0.061(6) Uani 0.40 1 d P A 1
H12A H -0.0822 0.8706 -0.0568 0.100 Uiso 0.40 1 calc P B 1
H12B H 0.0371 0.8433 0.0102 0.100 Uiso 0.40 1 calc P C 1
H12C H 0.0376 0.8711 -0.0619 0.100 Uiso 0.40 1 calc P D 1
C12' C 0.0135(13) 0.9278(6) -0.0129(12) 0.077(5) Uani 0.60 1 d P A 2
H12D H -0.0805 0.9258 -0.0518 0.100 Uiso 0.60 1 calc P E 2
H12E H 0.0407 0.9277 -0.0551 0.100 Uiso 0.60 1 calc P F 2
H12F H 0.0412 0.9510 0.0241 0.100 Uiso 0.60 1 calc P G 2
C13 C 0.5411(14) 0.6931(3) 0.3680(9) 0.098(4) Uani 1 1 d U . .
H13A H 0.6109 0.6831 0.3669 0.100 Uiso 1 1 calc . . .
H13B H 0.4630 0.6783 0.3252 0.100 Uiso 1 1 calc . . .
H13C H 0.5661 0.6919 0.4337 0.100 Uiso 1 1 calc . . .
C14 C 0.8955(8) 0.8215(3) 0.4985(7) 0.054(2) Uani 1 1 d . . .
C15 C 0.9611(8) 0.8531(3) 0.5525(6) 0.054(2) Uani 1 1 d . . .
C16 C 1.0473(10) 0.8513(3) 0.6558(7) 0.080(3) Uani 1 1 d . . .
H16 H 1.0909 0.8729 0.6923 0.100 Uiso 1 1 calc . . .
C17 C 1.0666(14) 0.8177(4) 0.7018(9) 0.106(4) Uani 1 1 d U . .
H17 H 1.1246 0.8164 0.7699 0.100 Uiso 1 1 calc . . .
C18 C 1.0020(14) 0.7859(4) 0.6492(10) 0.109(4) Uani 1 1 d U . .
H18 H 1.0169 0.7633 0.6825 0.100 Uiso 1 1 calc . . .
C19 C 0.9146(11) 0.7863(3) 0.5478(8) 0.083(3) Uani 1 1 d . . .
C20 C 0.9450(7) 0.8900(2) 0.5088(5) 0.0446(18) Uani 1 1 d . . .
H20 H 0.9948 0.9098 0.5515 0.100 Uiso 1 1 calc . . .
C21 C 0.8599(6) 0.93835(18) 0.3847(5) 0.0312(14) Uani 1 1 d . . .
C22 C 0.7850(7) 0.9364(2) 0.2727(5) 0.0362(16) Uani 1 1 d . . .
H22A H 0.7489 0.9611 0.2442 0.100 Uiso 1 1 calc . . .
H22B H 0.8447 0.9292 0.2572 0.100 Uiso 1 1 calc . . .
C23 C 0.7830(6) 0.96161(19) 0.4118(5) 0.0355(15) Uani 1 1 d . . .
H23A H 0.8333 0.9623 0.4828 0.100 Uiso 1 1 calc . . .
H23B H 0.7755 0.9874 0.3893 0.100 Uiso 1 1 calc . . .
C24 C 0.9945(7) 0.9571(2) 0.4315(6) 0.0494(19) Uani 1 1 d . . .
H24A H 0.9803 0.9819 0.4017 0.100 Uiso 1 1 calc . . .
H24B H 1.0350 0.9611 0.5007 0.100 Uiso 1 1 calc . . .
C25 C 1.0904(9) 0.9355(3) 0.4225(7) 0.068(3) Uani 1 1 d . . .
H25A H 1.1712 0.9494 0.4544 0.100 Uiso 1 1 calc . . .
H25B H 1.0536 0.9322 0.3543 0.100 Uiso 1 1 calc . . .
H25C H 1.1074 0.9111 0.4530 0.100 Uiso 1 1 calc . . .
C26 C 0.8867(17) 0.7193(4) 0.5333(13) 0.143(5) Uani 1 1 d U . .
H26A H 0.8345 0.7001 0.4851 0.100 Uiso 1 1 calc . . .
H26B H 0.8752 0.7179 0.5844 0.100 Uiso 1 1 calc . . .
H26C H 0.9776 0.7155 0.5608 0.100 Uiso 1 1 calc . . .
C27 C 0.5934(7) 0.8620(2) 0.3917(5) 0.0405(17) Uani 1 1 d . . .
H27A H 0.6162 0.8360 0.4114 0.100 Uiso 1 1 calc . . .
H27B H 0.5104 0.8675 0.3794 0.100 Uiso 1 1 calc . . .
H27C H 0.6599 0.8782 0.4431 0.100 Uiso 1 1 calc . . .
C28 C 0.6126(10) 0.8096(3) 0.1198(7) 0.072(3) Uani 1 1 d . . .
H28A H 0.7026 0.8057 0.1449 0.100 Uiso 1 1 calc . . .
H28B H 0.5709 0.8260 0.0636 0.100 Uiso 1 1 calc . . .
H28C H 0.5678 0.7856 0.1009 0.100 Uiso 1 1 calc . . .
C30 C 0.5966(7) 1.0987(2) 0.4406(5) 0.0372(16) Uani 1 1 d . . .
C31 C 0.6372(10) 1.1336(3) 0.4869(7) 0.066(2) Uani 1 1 d . . .
H31 H 0.6345 1.1388 0.5396 0.100 Uiso 1 1 calc . . .
C32 C 0.6815(14) 1.1606(3) 0.4542(9) 0.091(4) Uani 1 1 d . . .
H32 H 0.7088 1.1840 0.4854 0.100 Uiso 1 1 calc . . .
C33 C 0.6863(13) 1.1538(3) 0.3776(9) 0.089(3) Uani 1 1 d . . .
H33 H 0.7164 1.1724 0.3566 0.100 Uiso 1 1 calc . . .
C34 C 0.6472(11) 1.1198(3) 0.3319(7) 0.079(3) Uani 1 1 d . . .
H34 H 0.6506 1.1152 0.2794 0.100 Uiso 1 1 calc . . .
C35 C 0.6023(8) 1.0918(2) 0.3623(5) 0.0498(19) Uani 1 1 d . . .
H35 H 0.5760 1.0685 0.3304 0.100 Uiso 1 1 calc . . .
C36 C 0.5545(6) 1.0682(2) 0.4788(4) 0.0338(15) Uani 1 1 d . . .
C37 C 0.9020(6) 0.9834(2) 0.7170(4) 0.0344(15) Uani 1 1 d . . .
C38 C 0.9693(8) 1.0093(3) 0.7909(6) 0.056(2) Uani 1 1 d . . .
H38 H 0.9248 1.0298 0.7926 0.100 Uiso 1 1 calc . . .
C39 C 1.1032(9) 1.0054(3) 0.8636(6) 0.071(3) Uani 1 1 d . . .
H39 H 1.1477 1.0235 0.9130 0.100 Uiso 1 1 calc . . .
C40 C 1.1681(8) 0.9757(4) 0.8627(7) 0.073(3) Uani 1 1 d . . .
H40 H 1.2575 0.9730 0.9123 0.100 Uiso 1 1 calc . . .
C41 C 1.1043(10) 0.9495(3) 0.7898(8) 0.083(3) Uani 1 1 d . . .
H41 H 1.1501 0.9290 0.7894 0.100 Uiso 1 1 calc . . .
C42 C 0.9690(8) 0.9534(3) 0.7149(6) 0.064(2) Uani 1 1 d . . .
H42 H 0.9253 0.9356 0.6644 0.100 Uiso 1 1 calc . . .
C43 C 0.7568(7) 0.98820(19) 0.6377(5) 0.0343(15) Uani 1 1 d . . .
C44 C 0.4328(7) 1.03537(18) 0.1229(4) 0.0332(15) Uani 1 1 d . . .
C45 C 0.3541(8) 1.0647(2) 0.1138(5) 0.0454(18) Uani 1 1 d . . .
H45 H 0.3237 1.0649 0.1522 0.100 Uiso 1 1 calc . . .
C46 C 0.3202(9) 1.0938(2) 0.0480(6) 0.063(2) Uani 1 1 d . . .
H46 H 0.2653 1.1132 0.0409 0.100 Uiso 1 1 calc . . .
C47 C 0.3674(11) 1.0941(3) -0.0067(7) 0.069(3) Uani 1 1 d . . .
H47 H 0.3447 1.1137 -0.0507 0.100 Uiso 1 1 calc . . .
C48 C 0.4468(11) 1.0659(3) 0.0026(7) 0.071(3) Uani 1 1 d . . .
H48 H 0.4802 1.0666 -0.0337 0.100 Uiso 1 1 calc . . .
C49 C 0.4781(8) 1.0361(2) 0.0663(5) 0.0469(19) Uani 1 1 d . . .
H49 H 0.5303 1.0164 0.0709 0.100 Uiso 1 1 calc . . .
C50 C 0.4677(6) 1.00287(18) 0.1910(4) 0.0296(14) Uani 1 1 d . . .
O1W O 0.943(3) 0.7647(8) 0.323(2) 0.141(8) Uani 0.40 1 d PU . .
O2W O 0.745(6) 0.6491(18) 0.170(5) 0.073(14) Uani 0.10 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'
Y Y -2.7962 3.5667 '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 Y1 O15 79.64(17) . .
O12 Y1 O13 127.55(15) . .
O15 Y1 O13 82.29(18) . .
O12 Y1 O6 117.51(16) . .
O15 Y1 O6 149.65(14) . .
O13 Y1 O6 102.38(15) . .
O12 Y1 O3 148.07(15) . .
O15 Y1 O3 84.23(15) . .
O13 Y1 O3 76.52(15) . .
O6 Y1 O3 68.18(14) . .
O12 Y1 O14 76.98(16) . .
O15 Y1 O14 132.11(15) . .
O13 Y1 O14 79.88(18) . .
O6 Y1 O14 77.92(14) . .
O3 Y1 O14 132.77(16) . .
O12 Y1 O17 76.65(15) . .
O15 Y1 O17 83.35(16) . .
O13 Y1 O17 148.49(17) . .
O6 Y1 O17 77.33(14) . .
O3 Y1 O17 74.24(15) . .
O14 Y1 O17 129.52(17) . .
O12 Y1 C36 105.58(17) . 3_676
O15 Y1 C36 72.63(17) . 3_676
O13 Y1 C36 22.16(17) . 3_676
O6 Y1 C36 120.80(17) . 3_676
O3 Y1 C36 95.48(16) . 3_676
O14 Y1 C36 74.32(16) . 3_676
O17 Y1 C36 154.82(17) . 3_676
O12 Y1 Fe1 136.42(11) . .
O15 Y1 Fe1 115.14(11) . .
O13 Y1 Fe1 95.76(11) . .
O6 Y1 Fe1 35.02(10) . .
O3 Y1 Fe1 34.45(9) . .
O14 Y1 Fe1 110.63(11) . .
O17 Y1 Fe1 65.64(10) . .
C36 Y1 Fe1 117.88(14) 3_676 .
O12 Y1 Y1 48.02(11) . 3_676
O15 Y1 Y1 66.28(10) . 3_676
O13 Y1 Y1 79.64(11) . 3_676
O6 Y1 Y1 143.99(10) . 3_676
O3 Y1 Y1 144.18(10) . 3_676
O14 Y1 Y1 66.94(10) . 3_676
O17 Y1 Y1 119.30(10) . 3_676
C36 Y1 Y1 57.57(14) 3_676 3_676
Fe1 Y1 Y1 175.05(3) . 3_676
O3 Fe1 O6 82.97(16) . .
O3 Fe1 O7 171.81(17) . .
O6 Fe1 O7 94.11(17) . .
O3 Fe1 O2 93.54(16) . .
O6 Fe1 O2 172.84(16) . .
O7 Fe1 O2 88.49(17) . .
O3 Fe1 O16 94.51(17) . .
O6 Fe1 O16 92.79(17) . .
O7 Fe1 O16 93.28(17) . .
O2 Fe1 O16 93.72(17) . .
O3 Fe1 O10 93.09(16) . .
O6 Fe1 O10 93.65(16) . .
O7 Fe1 O10 79.42(16) . .
O2 Fe1 O10 80.25(16) . .
O16 Fe1 O10 170.59(15) . .
O3 Fe1 Y1 42.44(12) . .
O6 Fe1 Y1 42.23(11) . .
O7 Fe1 Y1 136.01(12) . .
O2 Fe1 Y1 135.50(12) . .
O16 Fe1 Y1 85.56(11) . .
O10 Fe1 Y1 103.82(10) . .
O1 Fe2 O2 162.01(19) . .
O1 Fe2 N1 97.7(3) . .
O2 Fe2 N1 94.5(3) . .
O1 Fe2 O11 91.8(2) . .
O2 Fe2 O11 99.91(18) . .
N1 Fe2 O11 96.8(3) . .
O1 Fe2 N7 87.6(2) . .
O2 Fe2 N7 78.39(19) . .
N1 Fe2 N7 94.0(3) . .
O11 Fe2 N7 169.3(2) . .
O1 Fe2 O10 91.1(2) . .
O2 Fe2 O10 78.77(16) . .
N1 Fe2 O10 168.7(3) . .
O11 Fe2 O10 75.72(17) . .
N7 Fe2 O10 93.56(17) . .
O1 Fe2 Na1 41.77(19) . .
O2 Fe2 Na1 145.31(14) . .
N1 Fe2 Na1 105.4(3) . .
O11 Fe2 Na1 50.44(15) . .
N7 Fe2 Na1 126.90(17) . .
O10 Fe2 Na1 76.52(13) . .
O5 Fe3 N4 95.2(3) . .
O5 Fe3 O7 161.06(19) . .
N4 Fe3 O7 98.6(2) . .
O5 Fe3 O11 93.6(2) . .
N4 Fe3 O11 95.3(3) . .
O7 Fe3 O11 97.91(19) . .
O5 Fe3 N8 88.0(2) . .
N4 Fe3 N8 94.5(3) . .
O7 Fe3 N8 78.17(19) . .
O11 Fe3 N8 169.97(19) . .
O5 Fe3 O10 89.78(19) . .
N4 Fe3 O10 170.5(3) . .
O7 Fe3 O10 78.49(15) . .
O11 Fe3 O10 76.30(17) . .
N8 Fe3 O10 93.81(17) . .
O5 Fe3 Na1 42.07(19) . .
N4 Fe3 Na1 100.3(2) . .
O7 Fe3 Na1 145.31(15) . .
O11 Fe3 Na1 51.66(16) . .
N8 Fe3 Na1 128.57(16) . .
O10 Fe3 Na1 78.06(13) . .
O5 Na1 O9 123.9(6) . .
O5 Na1 O1 103.7(2) . .
O9 Na1 O1 124.6(6) . .
O5 Na1 O4 135.3(3) . .
O9 Na1 O4 93.7(6) . .
O1 Na1 O4 64.4(2) . .
O5 Na1 O8 65.1(3) . .
O9 Na1 O8 96.4(6) . .
O1 Na1 O8 131.0(3) . .
O4 Na1 O8 89.8(3) . .
O5 Na1 O11 68.78(19) . .
O9 Na1 O11 103.5(5) . .
O1 Na1 O11 66.85(18) . .
O4 Na1 O11 129.6(3) . .
O8 Na1 O11 133.4(3) . .
O5 Na1 Fe3 32.96(13) . .
O9 Na1 Fe3 120.8(5) . .
O1 Na1 Fe3 83.98(15) . .
O4 Na1 Fe3 143.2(2) . .
O8 Na1 Fe3 98.0(2) . .
O11 Na1 Fe3 35.89(12) . .
O5 Na1 Fe2 83.89(15) . .
O9 Na1 Fe2 122.3(5) . .
O1 Na1 Fe2 31.99(13) . .
O4 Na1 Fe2 96.2(2) . .
O8 Na1 Fe2 140.2(3) . .
O11 Na1 Fe2 35.13(11) . .
Fe3 Na1 Fe2 55.97(6) . .
C1 O1 Fe2 132.4(5) . .
C1 O1 Na1 118.6(5) . .
Fe2 O1 Na1 106.2(3) . .
C9 O2 Fe1 115.4(4) . .
C9 O2 Fe2 111.0(4) . .
Fe1 O2 Fe2 104.23(18) . .
C10 O3 Fe1 127.4(3) . .
C10 O3 Y1 124.7(4) . .
Fe1 O3 Y1 103.11(17) . .
C6 O4 C13 119.0(8) . .
C6 O4 Na1 116.7(5) . .
C13 O4 Na1 123.4(7) . .
C14 O5 Fe3 131.0(5) . .
C14 O5 Na1 122.7(5) . .
Fe3 O5 Na1 105.0(3) . .
C23 O6 Fe1 125.5(3) . .
C23 O6 Y1 125.8(3) . .
Fe1 O6 Y1 102.75(16) . .
C22 O7 Fe1 115.2(3) . .
C22 O7 Fe3 111.2(4) . .
Fe1 O7 Fe3 104.13(17) . .
C19 O8 C26 116.3(10) . .
C19 O8 Na1 117.7(5) . .
C26 O8 Na1 125.9(9) . .
C27 O10 Fe1 118.3(4) . .
C27 O10 Fe3 120.6(4) . .
Fe1 O10 Fe3 97.39(16) . .
C27 O10 Fe2 120.0(4) . .
Fe1 O10 Fe2 96.43(16) . .
Fe3 O10 Fe2 99.00(15) . .
C28 O11 Fe2 122.7(5) . .
C28 O11 Fe3 125.1(5) . .
Fe2 O11 Fe3 107.47(19) . .
C28 O11 Na1 103.8(5) . .
Fe2 O11 Na1 94.42(19) . .
Fe3 O11 Na1 92.5(2) . .
C36 O12 Y1 175.3(5) . .
C36 O13 Y1 113.5(4) 3_676 .
C43 O14 Y1 136.7(4) . .
C43 O15 Y1 140.3(4) 3_676 .
C50 O16 Fe1 124.8(4) . .
C50 O17 Y1 138.0(4) . .
N2 N1 N2' 38.5(11) . .
N2 N1 N2" 97.3(19) . .
N2' N1 N2" 130.8(17) . .
N2 N1 Fe2 130.4(13) . .
N2' N1 Fe2 113.8(10) . .
N2" N1 Fe2 113.1(13) . .
N3 N2 N1 174.8(18) . .
N3' N2' N1 171(3) . .
N3" N2" N1 178(3) . .
N5 N4 Fe3 142.7(7) . .
N4 N5 N6 178.5(11) . .
C7 N7 C8 119.8(6) . .
C7 N7 Fe2 126.1(5) . .
C8 N7 Fe2 113.9(4) . .
C20 N8 C21 119.6(6) . .
C20 N8 Fe3 126.0(5) . .
C21 N8 Fe3 114.4(4) . .
O1 C1 C2 123.8(7) . .
O1 C1 C6 116.8(9) . .
C2 C1 C6 119.5(8) . .
C1 C2 C3 118.9(8) . .
C1 C2 C7 123.5(7) . .
C3 C2 C7 117.6(8) . .
C4 C3 C2 119.7(10) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 122.4(8) . .
C3 C4 H4 118.8 . .
C5 C4 H4 118.8 . .
C4 C5 C6 118.9(9) . .
C4 C5 H5 120.6 . .
C6 C5 H5 120.6 . .
O4 C6 C5 124.5(9) . .
O4 C6 C1 115.0(8) . .
C5 C6 C1 120.5(10) . .
N7 C7 C2 126.6(7) . .
N7 C7 H7 116.7 . .
C2 C7 H7 116.7 . .
N7 C8 C10 107.9(5) . .
N7 C8 C9 105.2(5) . .
C10 C8 C9 111.6(5) . .
N7 C8 C11 111.6(6) . .
C10 C8 C11 110.1(5) . .
C9 C8 C11 110.3(5) . .
O2 C9 C8 110.4(5) . .
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 116.1(5) . .
O3 C10 H10A 108.3 . .
C8 C10 H10A 108.3 . .
O3 C10 H10B 108.3 . .
C8 C10 H10B 108.3 . .
H10A C10 H10B 107.4 . .
C12 C11 C12' 95.3(13) . .
C12 C11 C8 117.9(11) . .
C12' C11 C8 114.5(8) . .
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 . .
C11 C12' H12D 109.5 . .
C11 C12' H12E 109.5 . .
H12D C12' H12E 109.5 . .
C11 C12' H12F 109.5 . .
H12D C12' H12F 109.5 . .
H12E C12' H12F 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(7) . .
O5 C14 C19 114.8(9) . .
C15 C14 C19 119.5(9) . .
C14 C15 C16 120.5(8) . .
C14 C15 C20 123.1(7) . .
C16 C15 C20 116.4(9) . .
C17 C16 C15 119.7(11) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C16 C17 C18 120.6(10) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C17 C18 C19 122.1(10) . .
C17 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
O8 C19 C18 126.4(10) . .
O8 C19 C14 116.0(9) . .
C18 C19 C14 117.6(12) . .
N8 C20 C15 126.4(7) . .
N8 C20 H20 116.8 . .
C15 C20 H20 116.8 . .
N8 C21 C23 108.7(5) . .
N8 C21 C22 105.6(5) . .
C23 C21 C22 110.8(5) . .
N8 C21 C24 113.3(5) . .
C23 C21 C24 108.7(5) . .
C22 C21 C24 109.7(5) . .
O7 C22 C21 109.8(5) . .
O7 C22 H22A 109.7 . .
C21 C22 H22A 109.7 . .
O7 C22 H22B 109.7 . .
C21 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
O6 C23 C21 115.1(5) . .
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 116.1(7) . .
C25 C24 H24A 108.3 . .
C21 C24 H24A 108.3 . .
C25 C24 H24B 108.3 . .
C21 C24 H24B 108.3 . .
H24A C24 H24B 107.4 . .
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 . .
O8 C26 H26A 109.5 . .
O8 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O8 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 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 . .
C31 C30 C35 118.8(7) . .
C31 C30 C36 119.9(6) . .
C35 C30 C36 121.1(6) . .
C32 C31 C30 119.4(7) . .
C32 C31 H31 120.3 . .
C30 C31 H31 120.3 . .
C33 C32 C31 121.4(9) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C34 C33 C32 119.8(8) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C33 C34 C35 120.9(8) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C34 C35 C30 119.7(8) . .
C34 C35 H35 120.2 . .
C30 C35 H35 120.2 . .
O12 C36 O13 122.4(6) . 3_676
O12 C36 C30 119.2(6) . .
O13 C36 C30 118.3(6) 3_676 .
O12 C36 Y1 78.2(4) . 3_676
O13 C36 Y1 44.3(3) 3_676 3_676
C30 C36 Y1 162.2(5) . 3_676
C38 C37 C42 118.8(7) . .
C38 C37 C43 120.5(6) . .
C42 C37 C43 120.6(6) . .
C37 C38 C39 121.1(8) . .
C37 C38 H38 119.4 . .
C39 C38 H38 119.4 . .
C40 C39 C38 120.1(8) . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C41 120.4(8) . .
C39 C40 H40 119.8 . .
C41 C40 H40 119.8 . .
C40 C41 C42 120.1(8) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C37 C42 C41 119.5(8) . .
C37 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
O14 C43 O15 126.2(6) . 3_676
O14 C43 C37 117.9(5) . .
O15 C43 C37 115.9(6) 3_676 .
C49 C44 C45 118.5(6) . .
C49 C44 C50 119.7(6) . .
C45 C44 C50 121.7(6) . .
C44 C45 C46 120.4(7) . .
C44 C45 H45 119.8 . .
C46 C45 H45 119.8 . .
C47 C46 C45 119.9(8) . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C48 C47 C46 120.6(7) . .
C48 C47 H47 119.7 . .
C46 C47 H47 119.7 . .
C47 C48 C49 119.8(8) . .
C47 C48 H48 120.1 . .
C49 C48 H48 120.1 . .
C44 C49 C48 120.8(7) . .
C44 C49 H49 119.6 . .
C48 C49 H49 119.6 . .
O17 C50 O16 125.6(5) . .
O17 C50 C44 118.1(6) . .
O16 C50 C44 116.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O12 2.273(5) .
Y1 O15 2.283(4) .
Y1 O13 2.308(5) .
Y1 O6 2.313(4) .
Y1 O3 2.326(4) .
Y1 O14 2.331(4) .
Y1 O17 2.356(4) .
Y1 C36 3.029(6) 3_676
Y1 Fe1 3.3575(9) .
Y1 Y1 4.0356(11) 3_676
Fe1 O3 1.950(4) .
Fe1 O6 1.976(4) .
Fe1 O7 2.002(4) .
Fe1 O2 2.002(4) .
Fe1 O16 2.017(4) .
Fe1 O10 2.093(4) .
Fe2 O1 1.924(5) .
Fe2 O2 2.007(4) .
Fe2 N1 2.011(7) .
Fe2 O11 2.013(5) .
Fe2 N7 2.120(5) .
Fe2 O10 2.150(4) .
Fe2 Na1 3.487(4) .
Fe3 O5 1.934(5) .
Fe3 N4 1.988(6) .
Fe3 O7 2.013(4) .
Fe3 O11 2.016(5) .
Fe3 N8 2.117(6) .
Fe3 O10 2.122(4) .
Fe3 Na1 3.435(4) .
Na1 O5 2.382(7) .
Na1 O9 2.39(2) .
Na1 O1 2.419(7) .
Na1 O4 2.454(8) .
Na1 O8 2.455(9) .
Na1 O11 2.696(6) .
O1 C1 1.344(9) .
O2 C9 1.419(8) .
O3 C10 1.396(8) .
O4 C6 1.376(12) .
O4 C13 1.413(12) .
O5 C14 1.340(10) .
O6 C23 1.408(7) .
O7 C22 1.422(8) .
O8 C19 1.380(14) .
O8 C26 1.421(15) .
O10 C27 1.437(7) .
O11 C28 1.396(9) .
O12 C36 1.244(8) .
O13 C36 1.246(8) 3_676
O14 C43 1.254(7) .
O15 C43 1.258(7) 3_676
O16 C50 1.265(7) .
O17 C50 1.251(7) .
N1 N2 1.1608(10) .
N1 N2' 1.24(2) .
N1 N2" 1.48(4) .
N2 N3 1.1408(10) .
N2' N3' 1.19(3) .
N2" N3" 1.22(4) .
N4 N5 1.134(9) .
N5 N6 1.138(11) .
N7 C7 1.277(8) .
N7 C8 1.515(9) .
N8 C20 1.272(8) .
N8 C21 1.509(8) .
C1 C2 1.395(12) .
C1 C6 1.411(12) .
C2 C3 1.414(11) .
C2 C7 1.427(11) .
C3 C4 1.359(14) .
C3 H3 0.9300 .
C4 C5 1.377(15) .
C4 H4 0.9300 .
C5 C6 1.381(14) .
C5 H5 0.9300 .
C7 H7 0.9300 .
C8 C10 1.524(9) .
C8 C9 1.524(8) .
C8 C11 1.548(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.40(2) .
C11 C12' 1.454(18) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C12' H12D 0.9600 .
C12' H12E 0.9600 .
C12' H12F 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.365(12) .
C14 C19 1.435(12) .
C15 C16 1.409(12) .
C15 C20 1.450(11) .
C16 C17 1.358(16) .
C16 H16 0.9300 .
C17 C18 1.360(18) .
C17 H17 0.9300 .
C18 C19 1.384(17) .
C18 H18 0.9300 .
C20 H20 0.9300 .
C21 C23 1.535(9) .
C21 C22 1.537(9) .
C21 C24 1.538(9) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.515(11) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 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 C31 1.384(11) .
C30 C35 1.391(9) .
C30 C36 1.505(9) .
C31 C32 1.377(12) .
C31 H31 0.9300 .
C32 C33 1.354(13) .
C32 H32 0.9300 .
C33 C34 1.349(14) .
C33 H33 0.9300 .
C34 C35 1.381(11) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 O13 1.246(8) 3_676
C36 Y1 3.029(6) 3_676
C37 C38 1.363(10) .
C37 C42 1.369(10) .
C37 C43 1.509(9) .
C38 C39 1.387(12) .
C38 H38 0.9300 .
C39 C40 1.336(14) .
C39 H39 0.9300 .
C40 C41 1.359(14) .
C40 H40 0.9300 .
C41 C42 1.406(12) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 O15 1.258(7) 3_676
C44 C49 1.377(9) .
C44 C45 1.381(9) .
C44 C50 1.494(9) .
C45 C46 1.382(10) .
C45 H45 0.9300 .
C46 C47 1.367(13) .
C46 H46 0.9300 .
C47 C48 1.354(13) .
C47 H47 0.9300 .
C48 C49 1.383(11) .
C48 H48 0.9300 .
C49 H49 0.9300 .
