#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:08:37 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179441 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/38/4333809.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_4333809
loop_
_publ_author_name
'Christine M. Beavers'
'Andrey V. Prosverin'
'John D. Cashion'
'Kim R. Dunbar'
'Anne F. Richards'
_publ_contact_author_address
;Advanced Light Source
Lawrence Berkeley National Lab
One Cyclotron Rd
MS 7-222
Berkeley, CA 94720
;
_publ_contact_author_email       cmbeavers@lbl.gov
_publ_contact_author_name        'Christine M. Beavers'
_publ_contact_author_phone       (510)495-2448
_publ_section_title
;
 An Unprecedented Fe36 Phosphonate Cage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1670
_journal_page_last               1672
_journal_paper_doi               10.1021/ic3020145
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
;
C220 H272 Fe36 N44 O180 P44,6(OH),30(H2O),2(C2 H6 O),14(C F3 O3 S)
;
_chemical_formula_sum            'C238 H434 F42 Fe36 N44 O302 P44 S14'
_chemical_formula_weight         13364.2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   28.6989(3)
_cell_length_b                   28.6989(3)
_cell_length_c                   132.1838(12)
_cell_measurement_reflns_used    39448
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.49
_cell_measurement_theta_min      3.08
_cell_volume                     94284.3(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
SHELXTL 5.1, XP (Sheldrick, 1994), 
WinCoot, (P.Emsley, B.Lohkamp W.G.Scott and K.Cowtand, 2010)
;
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) x-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       117
_diffrn_reflns_limit_l_min       -106
_diffrn_reflns_number            106988
_diffrn_reflns_theta_full        43.50
_diffrn_reflns_theta_max         43.50
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    8.847
_exptl_absorpt_correction_T_max  0.8429
_exptl_absorpt_correction_T_min  0.7772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             40680
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.586
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         7830
_refine_ls_number_restraints     1991
_refine_ls_restrained_S_all      2.123
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.1480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4356
_refine_ls_wR_factor_ref         0.4606
_reflns_number_gt                6237
_reflns_number_total             7830
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic3020145_si_002_2.cif
_cod_data_source_block           1b
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4333809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Fe1 Fe 1.14474(11) 0.83486(11) 0.01822(2) 0.0869(12) Uani 1 1 d . . .
Fe2 Fe 0.98737(10) 0.65342(11) 0.01150(2) 0.0787(11) Uani 1 1 d D . .
Fe3 Fe 0.93172(11) 0.69423(12) 0.04379(2) 0.0893(12) Uani 1 1 d D . .
Fe4 Fe 0.79998(11) 0.61046(11) 0.01625(2) 0.0806(11) Uani 1 1 d D . .
Fe5 Fe 0.83727(12) 0.79823(13) 0.04666(2) 0.0968(12) Uani 1 1 d . A .
Fe6 Fe 0.98604(14) 0.89518(14) 0.07109(2) 0.1089(13) Uani 1 1 d . A .
O1 O 1.1886(5) 0.8678(6) 0.03071(10) 0.131(5) Uani 1 1 d . . .
O2 O 1.1183(6) 0.8885(5) 0.01703(11) 0.126(5) Uani 1 1 d . . .
O3 O 0.7311(4) 0.5496(4) 0.02236(9) 0.087(3) Uani 1 1 d . . .
O4 O 0.9625(5) 0.6666(5) 0.05447(9) 0.109(4) Uani 1 1 d . . .
O5 O 0.7580(5) 0.7769(6) 0.04668(11) 0.125(5) Uani 1 1 d . . .
O6 O 0.8553(8) 0.8435(7) 0.03420(10) 0.145(6) Uani 1 1 d . . .
O7 O 1.0156(6) 0.8649(6) 0.08178(9) 0.136(5) Uani 1 1 d . . .
O8 O 0.9859(4) 0.5882(4) 0.00500(10) 0.094(4) Uani 1 1 d . . .
O1* O 0.7184(8) 0.6992(7) 0.01695(12) 0.154(6) Uani 1 1 d . . .
O2* O 0.7936(10) 0.9424(9) 0.05006(15) 0.206(9) Uani 1 1 d . . .
O3* O 0.6803(7) 0.7198(6) 0.03290(13) 0.149(6) Uani 1 1 d . . .
O4* O 0.7169(7) 0.8395(7) 0.04949(12) 0.153(6) Uani 1 1 d . . .
O5* O 0.8004(9) 0.8012(8) 0.01647(13) 0.179(7) Uani 1 1 d . . .
O6* O 0.8337(9) 0.9259(9) 0.03353(15) 0.193(8) Uani 1 1 d . . .
P1_1 P 1.10572(17) 0.74292(18) 0.00265(3) 0.0813(16) Uani 1 1 d DU . .
O1_1 O 1.0518(3) 0.6916(3) 0.00313(7) 0.081(3) Uiso 1 1 d DU . .
O2_1 O 1.1314(4) 0.7504(4) -0.00759(5) 0.079(3) Uiso 1 1 d DU . .
O3_1 O 1.1043(4) 0.7922(3) 0.00632(7) 0.089(3) Uiso 1 1 d DU . .
N1_1 N 1.1690(4) 0.7736(5) 0.01888(8) 0.095(5) Uiso 1 1 d DU . .
C1_1 C 1.1484(3) 0.7346(4) 0.01173(7) 0.110(6) Uiso 1 1 d DU . .
C2_1 C 1.1590(6) 0.6923(6) 0.01144(12) 0.120(7) Uiso 1 1 d DU . .
H2A_1 H 1.1443 0.6659 0.0065 0.144 Uiso 1 1 calc R A .
C3_1 C 1.1926(7) 0.6909(7) 0.01895(13) 0.147(9) Uiso 1 1 d DU . .
H3A_1 H 1.2007 0.6632 0.0190 0.176 Uiso 1 1 calc R . .
C4_1 C 1.2138(6) 0.7302(7) 0.02623(12) 0.150(9) Uiso 1 1 d DU . .
H4A_1 H 1.2360 0.7288 0.0312 0.180 Uiso 1 1 calc R A .
C5_1 C 1.2024(6) 0.7721(6) 0.02629(10) 0.126(7) Uiso 1 1 d DU . .
H5A_1 H 1.2171 0.7987 0.0312 0.152 Uiso 1 1 calc R . .
P1_2 P 0.88831(17) 0.65015(18) -0.00051(3) 0.0815(16) Uani 1 1 d DU . .
O1_2 O 0.9458(3) 0.6630(4) 0.00082(7) 0.081(3) Uiso 1 1 d DU . .
O2_2 O 0.8819(4) 0.6738(4) -0.01026(6) 0.083(3) Uiso 1 1 d DU . .
O3_2 O 0.8668(4) 0.6648(4) 0.00876(6) 0.081(3) Uiso 1 1 d DU . .
N1_2 N 0.8048(4) 0.5567(4) 0.00531(8) 0.081(4) Uiso 1 1 d DU A .
C1_2 C 0.8456(4) 0.5780(4) -0.00153(7) 0.087(5) Uiso 1 1 d DU A .
C2_2 C 0.8530(6) 0.5465(6) -0.00858(10) 0.108(6) Uiso 1 1 d DU . .
H2B_2 H 0.8813 0.5618 -0.0132 0.129 Uiso 1 1 calc R A .
C3_2 C 0.8167(6) 0.4907(6) -0.00855(11) 0.117(7) Uiso 1 1 d DU . .
H3B_2 H 0.8207 0.4685 -0.0132 0.140 Uiso 1 1 calc R . .
C4_2 C 0.7754(6) 0.4692(6) -0.00166(11) 0.120(7) Uiso 1 1 d DU . .
H4B_2 H 0.7513 0.4323 -0.0017 0.144 Uiso 1 1 calc R A .
C5_2 C 0.7690(5) 0.5019(5) 0.00533(10) 0.104(6) Uiso 1 1 d DU A .
H5B_2 H 0.7409 0.4870 0.0100 0.125 Uiso 1 1 calc R . .
P1_3 P 1.03194(19) 0.7393(2) 0.02858(4) 0.0977(18) Uani 1 1 d DU . .
O1_3 O 1.0836(3) 0.7920(3) 0.02718(8) 0.102(4) Uiso 1 1 d DU . .
O2_3 O 0.9984(4) 0.7183(4) 0.01905(6) 0.079(3) Uiso 1 1 d DU . .
O3_3 O 1.0005(4) 0.7426(4) 0.03747(6) 0.088(3) Uiso 1 1 d DU . .
N1_3 N 1.0343(4) 0.6498(4) 0.02431(9) 0.097(5) Uiso 1 1 d DU A .
C1_3 C 1.0499(3) 0.6887(4) 0.03148(8) 0.105(6) Uiso 1 1 d DU A .
C2_3 C 1.0772(5) 0.6891(6) 0.04021(11) 0.124(7) Uiso 1 1 d DU . .
H2C_3 H 1.0876 0.7161 0.0450 0.149 Uiso 1 1 calc R A .
C3_3 C 1.0883(6) 0.6472(7) 0.04144(12) 0.145(8) Uiso 1 1 d DU . .
H3C_3 H 1.1066 0.6462 0.0472 0.174 Uiso 1 1 calc R . .
C4_3 C 1.0728(6) 0.6075(7) 0.03429(13) 0.149(9) Uiso 1 1 d DU . .
H4C_3 H 1.0803 0.5799 0.0352 0.179 Uiso 1 1 calc R A .
C5_3 C 1.0455(6) 0.6086(5) 0.02563(12) 0.112(6) Uiso 1 1 d DU A .
H5C_3 H 1.0349 0.5818 0.0208 0.134 Uiso 1 1 calc R . .
P1_4 P 0.83103(18) 0.69395(19) 0.03492(4) 0.0895(17) Uani 1 1 d DU . .
O1_4 O 0.8911(3) 0.7157(4) 0.03450(7) 0.084(3) Uiso 1 1 d DU . .
O2_4 O 0.8162(4) 0.7357(4) 0.03790(8) 0.094(4) Uiso 1 1 d DU A .
O3_4 O 0.8023(4) 0.6653(4) 0.02530(6) 0.088(3) Uiso 1 1 d DU . .
N1_4 N 0.8499(5) 0.6415(5) 0.04936(8) 0.104(5) Uiso 1 1 d DU A .
C1_4 C 0.8084(5) 0.6437(3) 0.04480(6) 0.093(6) Uiso 1 1 d DU A .
C2_4 C 0.7548(6) 0.6107(5) 0.04750(10) 0.111(6) Uiso 1 1 d DU . .
H2D_4 H 0.7275 0.6133 0.0442 0.134 Uiso 1 1 calc R A .
C3_4 C 0.7432(6) 0.5735(6) 0.05532(11) 0.118(7) Uiso 1 1 d DU . .
H3D_4 H 0.7078 0.5508 0.0573 0.141 Uiso 1 1 calc R . .
C4_4 C 0.7845(7) 0.5708(6) 0.05998(11) 0.125(7) Uiso 1 1 d DU . .
H4D_4 H 0.7768 0.5462 0.0652 0.150 Uiso 1 1 calc R A .
C5_4 C 0.8377(6) 0.6044(6) 0.05707(10) 0.116(7) Uiso 1 1 d DU A .
H5D_4 H 0.8652 0.6020 0.0603 0.139 Uiso 1 1 calc R . .
P1_5 P 0.9259(2) 0.7857(2) 0.05739(3) 0.0967(18) Uani 1 1 d DU . .
O1_5 O 0.9448(4) 0.7474(4) 0.05413(7) 0.092(3) Uiso 1 1 d DU . .
O2_5 O 0.9660(4) 0.8276(4) 0.06459(7) 0.103(4) Uiso 1 1 d DU A .
O3_5 O 0.9109(4) 0.8092(4) 0.04859(6) 0.093(4) Uiso 1 1 d DU A .
N1_5 N 0.8218(5) 0.7495(5) 0.06039(9) 0.106(5) Uiso 1 1 d DU . .
C1_5 C 0.8640(4) 0.7469(3) 0.06433(8) 0.115(7) Uiso 1 1 d DU . .
C2_5 C 0.8600(7) 0.7170(5) 0.07291(10) 0.119(7) Uiso 1 1 d DU . .
H2E_5 H 0.8899 0.7161 0.0754 0.142 Uiso 1 1 calc R A .
C3_5 C 0.8099(7) 0.6884(6) 0.07766(11) 0.144(8) Uiso 1 1 d DU . .
H3E_5 H 0.8059 0.6681 0.0834 0.172 Uiso 1 1 calc R . .
C4_5 C 0.7666(7) 0.6905(6) 0.07376(12) 0.146(8) Uiso 1 1 d DU . .
H4E_5 H 0.7333 0.6714 0.0769 0.175 Uiso 1 1 calc R A .
C5_5 C 0.7721(6) 0.7209(6) 0.06515(12) 0.134(8) Uiso 1 1 d DU . .
H5E_5 H 0.7424 0.7220 0.0626 0.161 Uiso 1 1 calc R . .
P1_6 P 0.8880(2) 0.9005(2) 0.06266(4) 0.1045(19) Uani 1 1 d DU . .
O1_6 O 0.9469(3) 0.9167(4) 0.06146(8) 0.101(4) Uiso 1 1 d DU . .
O2_6 O 0.8794(4) 0.9482(4) 0.06337(8) 0.098(4) Uiso 1 1 d DU . .
O3_6 O 0.8516(4) 0.8606(4) 0.05477(7) 0.104(4) Uiso 1 1 d DU . .
N1_6 N 0.9086(5) 0.8598(5) 0.07899(9) 0.118(5) Uiso 1 1 d DU A .
C1_6 C 0.8690(5) 0.8659(3) 0.07474(7) 0.137(8) Uiso 1 1 d DU . .
C2_6 C 0.8192(6) 0.8472(7) 0.07936(14) 0.164(10) Uiso 1 1 d DU . .
H2F_6 H 0.7925 0.8517 0.0763 0.197 Uiso 1 1 calc R . .
C3_6 C 0.8106(8) 0.8212(7) 0.08874(14) 0.184(11) Uiso 1 1 d DU . .
H3F_6 H 0.7777 0.8082 0.0920 0.221 Uiso 1 1 calc R A .
C4_6 C 0.8505(9) 0.8149(6) 0.09309(13) 0.183(11) Uiso 1 1 d DU . .
H4F_6 H 0.8445 0.7977 0.0993 0.220 Uiso 1 1 calc R . .
C5_6 C 0.9000(8) 0.8342(6) 0.08826(12) 0.158(9) Uiso 1 1 d DU . .
H5F_6 H 0.9269 0.8298 0.0912 0.190 Uiso 1 1 calc R A .
P1_7 P 0.8904(6) 0.5918(7) 0.02800(12) 0.083(15) Uiso 0.22 1 d PDU A 1
O1_7 O 0.8378(10) 0.5920(14) 0.0274(4) 0.071(18) Uiso 0.22 1 d PDU A 1
O2_7 O 0.918(2) 0.5997(16) 0.0179(2) 0.08(2) Uiso 0.22 1 d PDU A 1
O3_7 O 0.9277(18) 0.6299(11) 0.0360(3) 0.062(17) Uiso 0.22 1 d PDU A 1
N1_7 N 0.8379(18) 0.4841(9) 0.0264(3) 0.123(17) Uiso 0.22 1 d PDU A 1
C1_7 C 0.8735(10) 0.5253(8) 0.0323(2) 0.088(16) Uiso 0.22 1 d PDU A 1
C2_7 C 0.896(2) 0.5180(16) 0.0410(3) 0.110(16) Uiso 0.22 1 d PDU A 1
H2G_7 H 0.9206 0.5472 0.0448 0.132 Uiso 0.22 1 calc PR A 1
C3_7 C 0.881(2) 0.4652(18) 0.0438(4) 0.114(17) Uiso 0.22 1 d PDU A 1
H3G_7 H 0.8955 0.4588 0.0496 0.137 Uiso 0.22 1 calc PR A 1
C4_7 C 0.845(2) 0.4230(14) 0.0379(4) 0.121(19) Uiso 0.22 1 d PDU A 1
H4G_7 H 0.8350 0.3879 0.0398 0.145 Uiso 0.22 1 calc PR A 1
C5_7 C 0.823(2) 0.4320(9) 0.0293(4) 0.13(2) Uiso 0.22 1 d PDU A 1
H5G_7 H 0.7988 0.4030 0.0253 0.159 Uiso 0.22 1 calc PR A 1
P1_8 P 0.8907(2) 0.5922(3) 0.02794(4) 0.084(4) Uiso 0.78 1 d PDU A 2
O1_8 O 0.9228(7) 0.5979(6) 0.01850(9) 0.078(6) Uiso 0.78 1 d PDU A 2
O2_8 O 0.9227(7) 0.6352(5) 0.03571(11) 0.103(8) Uiso 0.78 1 d PDU A 2
O3_8 O 0.8358(4) 0.5851(6) 0.02565(13) 0.084(6) Uiso 0.78 1 d PDU A 2
N1_8 N 0.8285(5) 0.4955(5) 0.03666(10) 0.089(5) Uiso 0.78 1 d PDU A 2
C1_8 C 0.8795(5) 0.5312(4) 0.03418(6) 0.094(7) Uiso 0.78 1 d PDU A 2
C2_8 C 0.9215(7) 0.5220(7) 0.03629(11) 0.107(8) Uiso 0.78 1 d PDU A 2
H2H_8 H 0.9566 0.5471 0.0345 0.129 Uiso 0.78 1 calc PR A 2
C3_8 C 0.9101(8) 0.4740(7) 0.04115(12) 0.108(8) Uiso 0.78 1 d PDU A 2
H3H_8 H 0.9377 0.4670 0.0426 0.129 Uiso 0.78 1 calc PR A 2
C4_8 C 0.8580(8) 0.4374(7) 0.04373(11) 0.113(8) Uiso 0.78 1 d PDU A 2
H4H_8 H 0.8502 0.4055 0.0470 0.135 Uiso 0.78 1 calc PR A 2
C5_8 C 0.8167(7) 0.4479(6) 0.04148(12) 0.112(8) Uiso 0.78 1 d PDU A 2
H5H_8 H 0.7814 0.4231 0.0432 0.135 Uiso 0.78 1 calc PR A 2
P1_9 P 1.0000 1.0000 0.08337(6) 0.135(4) Uani 1 3 d SDU . 2
O1_9 O 1.0124(5) 0.9559(4) 0.08087(9) 0.118(4) Uiso 1 1 d DU . .
N1_9 N 1.041(3) 0.993(3) 0.1011(3) 0.37(3) Uiso 0.33 1 d PDU B -1
C1_9 C 1.0088(14) 1.0101(11) 0.09690(11) 0.37(3) Uiso 0.33 1 d PDU B -1
C2_9 C 0.985(3) 1.034(3) 0.1025(4) 0.37(3) Uiso 0.33 1 d PDU B -1
H2I_9 H 0.9635 1.0453 0.0995 0.441 Uiso 0.33 1 calc PR B -1
C3_9 C 0.995(4) 1.039(4) 0.1130(4) 0.37(3) Uiso 0.33 1 d PDU B -1
H3I_9 H 0.9796 1.0551 0.1170 0.441 Uiso 0.33 1 calc PR B -1
C4_9 C 1.027(4) 1.022(3) 0.1173(2) 0.37(3) Uiso 0.33 1 d PDU B -1
H4I_9 H 1.0333 1.0260 0.1242 0.441 Uiso 0.33 1 calc PR B -1
C5_9 C 1.050(5) 0.999(3) 0.1114(3) 0.37(3) Uiso 0.33 1 d PDU B -1
H5I_9 H 1.0716 0.9868 0.1144 0.441 Uiso 0.33 1 calc PR B -1
S1_10 S 0.6667 0.3333 0.02778(11) 0.094(4) Uiso 0.56 3 d SPDU . .
F1_10 F 0.6789(18) 0.3747(11) 0.0089(2) 0.253(17) Uiso 0.56 1 d PDU . .
O1_10 O 0.7182(9) 0.3424(17) 0.0311(3) 0.211(15) Uiso 0.56 1 d PDU . .
C1_10 C 0.6667 0.3333 0.0150(2) 0.111(18) Uiso 0.56 3 d SPDU . .
S1_11 S 0.9223(5) 0.4445(4) 0.01066(10) 0.080(4) Uiso 0.42 1 d PDU C 2
F1_11 F 0.8388(10) 0.4497(9) 0.0170(2) 0.097(8) Uiso 0.42 1 d PDU C 2
F2_11 F 0.8514(12) 0.3890(10) 0.0230(2) 0.115(10) Uiso 0.42 1 d PDU C 2
F3_11 F 0.8210(14) 0.3815(12) 0.0081(2) 0.156(13) Uiso 0.42 1 d PDU C 2
O1_11 O 0.9295(17) 0.4017(12) 0.0069(2) 0.077(15) Uiso 0.42 1 d PDU C 2
O2_11 O 0.9548(11) 0.4738(10) 0.01919(17) 0.115(10) Uiso 0.42 1 d PDU C 2
O3_11 O 0.9224(13) 0.4795(9) 0.00277(18) 0.120(10) Uiso 0.42 1 d PDU C 2
C1_11 C 0.8573(12) 0.4168(11) 0.0145(2) 0.126(16) Uiso 0.42 1 d PDU C 2
S1_12 S 0.9129(8) 0.6690(8) 0.10023(15) 0.215(8) Uiso 0.50 1 d PDU D 2
F1_12 F 0.8650(16) 0.6146(15) 0.0846(3) 0.224(15) Uiso 0.50 1 d PDU D 2
F2_12 F 0.8240(17) 0.5864(19) 0.0985(3) 0.28(2) Uiso 0.50 1 d PDU D 2
F3_12 F 0.8866(15) 0.5715(15) 0.0946(3) 0.225(15) Uiso 0.50 1 d PDU D 2
O1_12 O 0.8887(18) 0.7024(18) 0.1004(3) 0.26(2) Uiso 0.50 1 d PDU D 2
O2_12 O 0.9131(11) 0.6449(11) 0.10979(18) 0.136(10) Uiso 0.50 1 d PDU D 2
O3_12 O 0.9623(14) 0.6913(19) 0.0946(3) 0.27(2) Uiso 0.50 1 d PDU D 2
C1_12 C 0.8728(15) 0.6094(14) 0.0944(3) 0.27(3) Uiso 0.50 1 d PDU D 2
S1_13 S 1.0044(7) 0.4128(7) 0.04753(12) 0.280(7) Uiso 0.87 1 d PDU E 1
F1_13 F 0.9903(19) 0.3495(17) 0.0612(4) 0.47(3) Uiso 0.87 1 d PDU E 1
F2_13 F 1.0380(16) 0.4293(18) 0.0666(4) 0.52(3) Uiso 0.87 1 d PDU E 1
F3_13 F 0.9550(16) 0.3979(17) 0.0636(3) 0.38(2) Uiso 0.87 1 d PDU E 1
O1_13 O 1.0446(11) 0.3989(13) 0.0453(3) 0.35(2) Uiso 0.87 1 d PDU E 1
O2_13 O 0.9503(8) 0.3764(10) 0.0444(2) 0.257(13) Uiso 0.87 1 d PDU E 1
O3_13 O 1.0204(11) 0.4686(8) 0.0476(3) 0.291(15) Uiso 0.87 1 d PDU E 1
C1_13 C 0.9990(16) 0.3992(16) 0.0601(3) 0.40(3) Uiso 0.87 1 d PDU E 1
O1_14 O 1.0432(17) 0.9884(17) 0.1404(3) 0.147(16) Uiso 0.33 1 d PDU F -1
H1A_14 H 1.0512 1.0130 0.1363 0.220 Uiso 0.33 1 calc PR F -1
C1_14 C 0.9933(15) 0.9739(17) 0.1448(2) 0.096(18) Uiso 0.33 1 d PDU F -1
H1B_14 H 0.9647 0.9523 0.1401 0.115 Uiso 0.33 1 calc PR F -1
H1C_14 H 0.9915 1.0061 0.1463 0.115 Uiso 0.33 1 calc PR F -1
C2_14 C 0.9843(12) 0.9428(12) 0.15439(19) 0.025(8) Uiso 0.33 1 d PDU F -1
H2J_14 H 0.9524 0.9381 0.1577 0.037 Uiso 0.33 1 calc PR F -1
H2K_14 H 1.0146 0.9622 0.1588 0.037 Uiso 0.33 1 calc PR F -1
H2L_14 H 0.9802 0.9083 0.1529 0.037 Uiso 0.33 1 calc PR F -1
S1_15 S 0.9144(6) 0.4399(5) 0.00634(13) 0.089(5) Uiso 0.36 1 d PDU G 3
F1_15 F 0.8321(16) 0.4486(12) 0.0126(3) 0.138(15) Uiso 0.36 1 d PDU G 3
F2_15 F 0.8388(14) 0.3845(12) 0.0188(2) 0.114(12) Uiso 0.36 1 d PDU G 3
F3_15 F 0.8184(15) 0.3827(13) 0.0034(2) 0.127(12) Uiso 0.36 1 d PDU G 3
O1_15 O 0.933(3) 0.403(2) 0.0075(4) 0.15(3) Uiso 0.36 1 d PDU G 3
O2_15 O 0.9396(12) 0.4867(9) 0.0127(2) 0.087(9) Uiso 0.36 1 d PDU G 3
O3_15 O 0.9008(18) 0.4477(15) -0.00370(19) 0.156(16) Uiso 0.36 1 d PDU G 3
C1_15 C 0.8506(13) 0.4152(13) 0.0106(2) 0.125(16) Uiso 0.36 1 d PDU G 3
O1W O 0.6607(7) 0.5832(7) 0.02420(13) 0.163(6) Uiso 1 1 d . H 1
O2W O 0.9386(10) 0.7708(10) 0.01656(18) 0.142(8) Uiso 0.66 1 d P I 1
O3W O 0.6851(10) 0.4409(10) 0.05448(18) 0.108(7) Uiso 0.53 1 d PU J 1
O4W O 0.7248(13) 0.4831(13) 0.0377(2) 0.084(11) Uiso 0.49 1 d PU K 1
O5W O 0.7240(15) 0.4740(15) 0.0347(3) 0.089(13) Uiso 0.44 1 d PU L 2
O6W O 0.6771(13) 0.3978(14) 0.0598(2) 0.122(10) Uiso 0.43 1 d PU M 2
O7W O 0.6715(19) 0.8077(18) 0.0896(3) 0.164(16) Uiso 0.40 1 d P . 2
O8W O 1.0112(15) 0.8079(15) 0.0056(3) 0.112(11) Uiso 0.36 1 d P N 2
O9W O 0.9559(19) 0.8284(19) 0.0267(4) 0.152(16) Uiso 0.35 1 d P O 2
O10W O 1.0537(17) 0.9142(17) 0.1000(3) 0.129(13) Uiso 0.34 1 d PU P 2
O11W O 0.8679(17) 0.7757(18) 0.0060(3) 0.119(14) Uiso 0.32 1 d P Q 2
O12W O 1.032(2) 0.792(2) 0.0816(4) 0.120(16) Uiso 0.28 1 d P R 2
O13W O 0.9849(19) 0.9200(19) 0.0398(4) 0.118(15) Uiso 0.28 1 d P S 2
O14W O 1.075(2) 0.871(2) 0.1070(4) 0.137(18) Uiso 0.27 1 d PU T 2
O15W O 1.079(2) 0.504(2) 0.0223(4) 0.116(16) Uiso 0.27 1 d P U 3
O16W O 1.071(2) 0.7152(19) 0.1010(4) 0.100(15) Uiso 0.25 1 d P V 3
O17W O 1.0493(19) 0.8908(19) 0.1087(3) 0.062(12) Uiso 0.20 1 d PU W 3
O18W O 1.0000 1.0000 0.0460(4) 0.098(16) Uiso 0.13 1 d P X 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O2_2 Fe1 O1_3 175.1(4) 21_655 .
O2_2 Fe1 O3_1 93.2(4) 21_655 .
O1_3 Fe1 O3_1 91.6(4) . .
O2_2 Fe1 O1 88.2(5) 21_655 .
O1_3 Fe1 O1 87.3(5) . .
O3_1 Fe1 O1 170.0(6) . .
O2_2 Fe1 O2 90.3(5) 21_655 .
O1_3 Fe1 O2 88.0(5) . .
O3_1 Fe1 O2 94.7(5) . .
O1 Fe1 O2 95.2(7) . .
O2_2 Fe1 N1_1 90.9(4) 21_655 .
O1_3 Fe1 N1_1 91.0(4) . .
O3_1 Fe1 N1_1 81.9(4) . .
O1 Fe1 N1_1 88.2(6) . .
O2 Fe1 N1_1 176.4(6) . .
O1_1 Fe2 O1_2 89.1(4) . .
O1_1 Fe2 O1_8 164.5(5) . .
O1_2 Fe2 O1_8 93.4(6) . .
O1_1 Fe2 O2_3 95.5(4) . .
O1_2 Fe2 O2_3 93.1(4) . .
O1_8 Fe2 O2_3 99.6(5) . .
O1_1 Fe2 O2_7 166.3(10) . .
O1_2 Fe2 O2_7 88.0(15) . .
O1_8 Fe2 O2_7 5.7(17) . .
O2_3 Fe2 O2_7 98.1(10) . .
O1_1 Fe2 O8 81.7(4) . .
O1_2 Fe2 O8 95.2(5) . .
O1_8 Fe2 O8 82.9(5) . .
O2_3 Fe2 O8 171.2(4) . .
O2_7 Fe2 O8 85.2(10) . .
O1_1 Fe2 N1_3 91.9(4) . .
O1_2 Fe2 N1_3 174.1(4) . .
O1_8 Fe2 N1_3 87.2(6) . .
O2_3 Fe2 N1_3 81.0(4) . .
O2_7 Fe2 N1_3 92.3(15) . .
O8 Fe2 N1_3 90.7(5) . .
O2_8 Fe3 O1_5 168.5(6) . .
O2_8 Fe3 O3_3 91.8(7) . .
O1_5 Fe3 O3_3 90.8(4) . .
O2_8 Fe3 O1_4 95.1(6) . .
O1_5 Fe3 O1_4 96.0(4) . .
O3_3 Fe3 O1_4 93.3(4) . .
O2_8 Fe3 O4 86.2(6) . .
O1_5 Fe3 O4 82.3(5) . .
O3_3 Fe3 O4 95.3(5) . .
O1_4 Fe3 O4 171.2(5) . .
O2_8 Fe3 O3_7 5.9(12) . .
O1_5 Fe3 O3_7 163.0(9) . .
O3_3 Fe3 O3_7 90.4(14) . .
O1_4 Fe3 O3_7 100.9(9) . .
O4 Fe3 O3_7 80.7(9) . .
O2_8 Fe3 N1_4 87.3(7) . .
O1_5 Fe3 N1_4 91.5(4) . .
O3_3 Fe3 N1_4 173.3(4) . .
O1_4 Fe3 N1_4 80.2(4) . .
O4 Fe3 N1_4 91.3(5) . .
O3_7 Fe3 N1_4 89.3(14) . .
O2_1 Fe4 O3_4 89.5(4) 20_565 .
O2_1 Fe4 O3_8 166.6(5) 20_565 .
O3_4 Fe4 O3_8 95.6(6) . .
O2_1 Fe4 O3_2 95.0(4) 20_565 .
O3_4 Fe4 O3_2 92.4(4) . .
O3_8 Fe4 O3_2 97.1(5) . .
O2_1 Fe4 O3 83.3(4) 20_565 .
O3_4 Fe4 O3 94.3(5) . .
O3_8 Fe4 O3 84.0(5) . .
O3_2 Fe4 O3 173.1(4) . .
O2_1 Fe4 O1_7 167.3(10) 20_565 .
O3_4 Fe4 O1_7 87.7(14) . .
O3_8 Fe4 O1_7 8.0(17) . .
O3_2 Fe4 O1_7 97.5(9) . .
O3 Fe4 O1_7 84.6(9) . .
O2_1 Fe4 N1_2 90.4(4) 20_565 .
O3_4 Fe4 N1_2 173.7(4) . .
O3_8 Fe4 N1_2 85.9(6) . .
O3_2 Fe4 N1_2 81.3(4) . .
O3 Fe4 N1_2 91.9(4) . .
O1_7 Fe4 N1_2 93.8(14) . .
O3_6 Fe5 O2_4 173.8(5) . .
O3_6 Fe5 O3_5 93.7(5) . .
O2_4 Fe5 O3_5 92.1(4) . .
O3_6 Fe5 O6 89.4(5) . .
O2_4 Fe5 O6 88.2(5) . .
O3_5 Fe5 O6 95.3(6) . .
O3_6 Fe5 O5 88.0(5) . .
O2_4 Fe5 O5 86.5(5) . .
O3_5 Fe5 O5 169.7(5) . .
O6 Fe5 O5 94.8(7) . .
O3_6 Fe5 N1_5 90.8(5) . .
O2_4 Fe5 N1_5 91.9(4) . .
O3_5 Fe5 N1_5 81.7(4) . .
O6 Fe5 N1_5 177.0(6) . .
O5 Fe5 N1_5 88.2(5) . .
O2_5 Fe6 O2_6 91.3(4) . 2_765
O2_5 Fe6 O1_6 95.5(5) . .
O2_6 Fe6 O1_6 92.7(4) 2_765 .
O2_5 Fe6 O1_9 164.2(5) . .
O2_6 Fe6 O1_9 91.9(5) 2_765 .
O1_6 Fe6 O1_9 99.8(5) . .
O2_5 Fe6 O7 81.9(5) . .
O2_6 Fe6 O7 95.2(6) 2_765 .
O1_6 Fe6 O7 171.7(5) . .
O1_9 Fe6 O7 82.4(5) . .
O2_5 Fe6 N1_6 91.3(5) . .
O2_6 Fe6 N1_6 173.7(5) 2_765 .
O1_6 Fe6 N1_6 81.3(4) . .
O1_9 Fe6 N1_6 87.2(5) . .
O7 Fe6 N1_6 90.8(5) . .
O2_1 P1_1 O1_1 111.5(5) . .
O2_1 P1_1 O3_1 113.3(5) . .
O1_1 P1_1 O3_1 113.7(6) . .
O2_1 P1_1 C1_1 107.4(5) . .
O1_1 P1_1 C1_1 105.9(5) . .
O3_1 P1_1 C1_1 104.3(5) . .
P1_1 O1_1 Fe2 142.2(6) . .
P1_1 O2_1 Fe4 144.9(6) . 21_655
P1_1 O3_1 Fe1 123.5(6) . .
C1_1 N1_1 C5_1 119.4(10) . .
C1_1 N1_1 Fe1 116.9(8) . .
C5_1 N1_1 Fe1 123.7(9) . .
N1_1 C1_1 C2_1 122.9(11) . .
N1_1 C1_1 P1_1 113.5(8) . .
C2_1 C1_1 P1_1 123.6(10) . .
C1_1 C2_1 C3_1 117.5(12) . .
C1_1 C2_1 H2A_1 121.3 . .
C3_1 C2_1 H2A_1 121.3 . .
C4_1 C3_1 C2_1 120.1(12) . .
C4_1 C3_1 H3A_1 119.9 . .
C2_1 C3_1 H3A_1 119.9 . .
C3_1 C4_1 C5_1 121.0(13) . .
C3_1 C4_1 H4A_1 119.5 . .
C5_1 C4_1 H4A_1 119.5 . .
N1_1 C5_1 C4_1 119.1(12) . .
N1_1 C5_1 H5A_1 120.5 . .
C4_1 C5_1 H5A_1 120.5 . .
O1_2 P1_2 O2_2 110.8(5) . .
O1_2 P1_2 O3_2 112.5(5) . .
O2_2 P1_2 O3_2 113.9(5) . .
O1_2 P1_2 C1_2 108.6(5) . .
O2_2 P1_2 C1_2 106.6(4) . .
O3_2 P1_2 C1_2 103.9(5) . .
P1_2 O1_2 Fe2 136.0(6) . .
P1_2 O2_2 Fe1 145.7(6) . 20_565
P1_2 O3_2 Fe4 122.6(6) . .
C1_2 N1_2 C5_2 119.6(10) . .
C1_2 N1_2 Fe4 118.1(7) . .
C5_2 N1_2 Fe4 122.2(8) . .
N1_2 C1_2 C2_2 122.2(10) . .
N1_2 C1_2 P1_2 113.8(8) . .
C2_2 C1_2 P1_2 124.1(9) . .
C1_2 C2_2 C3_2 118.2(12) . .
C1_2 C2_2 H2B_2 120.9 . .
C3_2 C2_2 H2B_2 120.9 . .
C4_2 C3_2 C2_2 119.7(12) . .
C4_2 C3_2 H3B_2 120.1 . .
C2_2 C3_2 H3B_2 120.1 . .
C3_2 C4_2 C5_2 120.7(12) . .
C3_2 C4_2 H4B_2 119.6 . .
C5_2 C4_2 H4B_2 119.6 . .
N1_2 C5_2 C4_2 119.5(11) . .
N1_2 C5_2 H5B_2 120.2 . .
C4_2 C5_2 H5B_2 120.2 . .
O1_3 P1_3 O3_3 110.5(6) . .
O1_3 P1_3 O2_3 114.0(6) . .
O3_3 P1_3 O2_3 113.0(6) . .
O1_3 P1_3 C1_3 107.5(5) . .
O3_3 P1_3 C1_3 107.7(5) . .
O2_3 P1_3 C1_3 103.7(5) . .
P1_3 O1_3 Fe1 145.7(7) . .
P1_3 O2_3 Fe2 124.1(6) . .
P1_3 O3_3 Fe3 135.5(6) . .
C1_3 N1_3 C5_3 119.5(10) . .
C1_3 N1_3 Fe2 117.2(8) . .
C5_3 N1_3 Fe2 123.2(9) . .
N1_3 C1_3 C2_3 122.6(11) . .
N1_3 C1_3 P1_3 113.7(8) . .
C2_3 C1_3 P1_3 123.7(10) . .
C1_3 C2_3 C3_3 117.3(12) . .
C1_3 C2_3 H2C_3 121.4 . .
C3_3 C2_3 H2C_3 121.4 . .
C4_3 C3_3 C2_3 120.9(12) . .
C4_3 C3_3 H3C_3 119.6 . .
C2_3 C3_3 H3C_3 119.6 . .
C3_3 C4_3 C5_3 120.0(13) . .
C3_3 C4_3 H4C_3 120.0 . .
C5_3 C4_3 H4C_3 120.0 . .
N1_3 C5_3 C4_3 119.7(11) . .
N1_3 C5_3 H5C_3 120.1 . .
C4_3 C5_3 H5C_3 120.1 . .
O2_4 P1_4 O1_4 113.4(6) . .
O2_4 P1_4 O3_4 110.9(6) . .
O1_4 P1_4 O3_4 113.1(5) . .
O2_4 P1_4 C1_4 108.2(5) . .
O1_4 P1_4 C1_4 103.7(5) . .
O3_4 P1_4 C1_4 107.0(5) . .
P1_4 O1_4 Fe3 124.9(6) . .
P1_4 O2_4 Fe5 143.1(7) . .
P1_4 O3_4 Fe4 137.9(6) . .
C1_4 N1_4 C5_4 118.0(10) . .
C1_4 N1_4 Fe3 118.6(8) . .
C5_4 N1_4 Fe3 123.3(9) . .
N1_4 C1_4 C2_4 123.4(10) . .
N1_4 C1_4 P1_4 112.5(8) . .
C2_4 C1_4 P1_4 124.1(9) . .
C1_4 C2_4 C3_4 117.8(12) . .
C1_4 C2_4 H2D_4 121.1 . .
C3_4 C2_4 H2D_4 121.1 . .
C4_4 C3_4 C2_4 119.5(12) . .
C4_4 C3_4 H3D_4 120.3 . .
C2_4 C3_4 H3D_4 120.3 . .
C3_4 C4_4 C5_4 121.1(12) . .
C3_4 C4_4 H4D_4 119.4 . .
C5_4 C4_4 H4D_4 119.4 . .
N1_4 C5_4 C4_4 120.2(11) . .
N1_4 C5_4 H5D_4 119.9 . .
C4_4 C5_4 H5D_4 119.9 . .
O3_5 P1_5 O2_5 113.8(6) . .
O3_5 P1_5 O1_5 112.9(6) . .
O2_5 P1_5 O1_5 110.5(6) . .
O3_5 P1_5 C1_5 104.8(5) . .
O2_5 P1_5 C1_5 107.1(5) . .
O1_5 P1_5 C1_5 107.2(5) . .
P1_5 O1_5 Fe3 140.7(7) . .
P1_5 O2_5 Fe6 143.6(7) . .
P1_5 O3_5 Fe5 122.9(6) . .
C1_5 N1_5 C5_5 118.3(10) . .
C1_5 N1_5 Fe5 116.8(8) . .
C5_5 N1_5 Fe5 124.8(9) . .
N1_5 C1_5 C2_5 123.2(11) . .
N1_5 C1_5 P1_5 113.6(9) . .
C2_5 C1_5 P1_5 123.2(10) . .
C1_5 C2_5 C3_5 118.1(12) . .
C1_5 C2_5 H2E_5 120.9 . .
C3_5 C2_5 H2E_5 120.9 . .
C4_5 C3_5 C2_5 119.5(12) . .
C4_5 C3_5 H3E_5 120.2 . .
C2_5 C3_5 H3E_5 120.2 . .
C3_5 C4_5 C5_5 120.9(13) . .
C3_5 C4_5 H4E_5 119.6 . .
C5_5 C4_5 H4E_5 119.6 . .
N1_5 C5_5 C4_5 120.0(12) . .
N1_5 C5_5 H5E_5 120.0 . .
C4_5 C5_5 H5E_5 120.0 . .
O2_6 P1_6 O3_6 111.3(6) . .
O2_6 P1_6 O1_6 112.9(6) . .
O3_6 P1_6 O1_6 113.7(6) . .
O2_6 P1_6 C1_6 107.5(5) . .
O3_6 P1_6 C1_6 106.8(5) . .
O1_6 P1_6 C1_6 104.1(6) . .
P1_6 O1_6 Fe6 123.5(6) . .
P1_6 O2_6 Fe6 136.6(7) . 3_675
P1_6 O3_6 Fe5 145.3(7) . .
C1_6 N1_6 C5_6 119.8(11) . .
C1_6 N1_6 Fe6 117.6(9) . .
C5_6 N1_6 Fe6 122.5(10) . .
N1_6 C1_6 C2_6 122.1(11) . .
N1_6 C1_6 P1_6 113.2(9) . .
C2_6 C1_6 P1_6 124.6(11) . .
C1_6 C2_6 C3_6 117.9(13) . .
C1_6 C2_6 H2F_6 121.0 . .
C3_6 C2_6 H2F_6 121.0 . .
C4_6 C3_6 C2_6 120.2(13) . .
C4_6 C3_6 H3F_6 119.9 . .
C2_6 C3_6 H3F_6 119.9 . .
C3_6 C4_6 C5_6 120.5(13) . .
C3_6 C4_6 H4F_6 119.8 . .
C5_6 C4_6 H4F_6 119.8 . .
N1_6 C5_6 C4_6 119.4(12) . .
N1_6 C5_6 H5F_6 120.3 . .
C4_6 C5_6 H5F_6 120.3 . .
O2_7 P1_7 O3_7 112.8(10) . .
O2_7 P1_7 O1_7 113.3(10) . .
O3_7 P1_7 O1_7 112.4(10) . .
O2_7 P1_7 C1_7 106.2(9) . .
O3_7 P1_7 C1_7 105.3(9) . .
O1_7 P1_7 C1_7 106.2(9) . .
P1_7 O1_7 Fe4 134(3) . .
P1_7 O2_7 Fe2 137(3) . .
P1_7 O3_7 Fe3 134(3) . .
C1_7 N1_7 C5_7 118.7(14) . .
N1_7 C1_7 C2_7 123.1(15) . .
N1_7 C1_7 P1_7 115.6(13) . .
C2_7 C1_7 P1_7 121.3(17) . .
C1_7 C2_7 C3_7 118.0(14) . .
C1_7 C2_7 H2G_7 121.0 . .
C3_7 C2_7 H2G_7 121.0 . .
C4_7 C3_7 C2_7 119.5(13) . .
C4_7 C3_7 H3G_7 120.2 . .
C2_7 C3_7 H3G_7 120.2 . .
C3_7 C4_7 C5_7 120.8(14) . .
C3_7 C4_7 H4G_7 119.6 . .
C5_7 C4_7 H4G_7 119.6 . .
N1_7 C5_7 C4_7 119.9(13) . .
N1_7 C5_7 H5G_7 120.0 . .
C4_7 C5_7 H5G_7 120.0 . .
O1_8 P1_8 O2_8 112.6(7) . .
O1_8 P1_8 O3_8 112.8(7) . .
O2_8 P1_8 O3_8 114.2(7) . .
O1_8 P1_8 C1_8 106.6(6) . .
O2_8 P1_8 C1_8 102.8(6) . .
O3_8 P1_8 C1_8 106.9(6) . .
P1_8 O1_8 Fe2 138.8(10) . .
P1_8 O2_8 Fe3 149.6(12) . .
P1_8 O3_8 Fe4 140.9(9) . .
C1_8 N1_8 C5_8 119.9(11) . .
N1_8 C1_8 C2_8 121.7(11) . .
N1_8 C1_8 P1_8 116.6(9) . .
C2_8 C1_8 P1_8 121.7(11) . .
C1_8 C2_8 C3_8 118.8(12) . .
C1_8 C2_8 H2H_8 120.6 . .
C3_8 C2_8 H2H_8 120.6 . .
C4_8 C3_8 C2_8 119.7(12) . .
C4_8 C3_8 H3H_8 120.2 . .
C2_8 C3_8 H3H_8 120.2 . .
C3_8 C4_8 C5_8 120.0(13) . .
C3_8 C4_8 H4H_8 120.0 . .
C5_8 C4_8 H4H_8 120.0 . .
N1_8 C5_8 C4_8 119.8(12) . .
N1_8 C5_8 H5H_8 120.1 . .
C4_8 C5_8 H5H_8 120.1 . .
O1_9 P1_9 O1_9 115.3(4) 2_765 3_675
O1_9 P1_9 O1_9 115.3(4) 2_765 .
O1_9 P1_9 O1_9 115.3(4) 3_675 .
P1_9 O1_9 Fe6 136.8(8) . .
C1_9 N1_9 C5_9 119.0(14) . .
N1_9 C1_9 C2_9 122.9(16) . .
C1_9 C2_9 C3_9 117.9(15) . .
C1_9 C2_9 H2I_9 121.1 . .
C3_9 C2_9 H2I_9 121.1 . .
C4_9 C3_9 C2_9 119.8(14) . .
C4_9 C3_9 H3I_9 120.1 . .
C2_9 C3_9 H3I_9 120.1 . .
C3_9 C4_9 C5_9 120.8(15) . .
C3_9 C4_9 H4I_9 119.6 . .
C5_9 C4_9 H4I_9 119.6 . .
N1_9 C5_9 C4_9 119.7(13) . .
N1_9 C5_9 H5I_9 120.2 . .
C4_9 C5_9 H5I_9 120.2 . .
O1_10 S1_10 O1_10 111.1(17) . 3_665
O1_10 S1_10 O1_10 111.1(17) . 2_655
O1_10 S1_10 O1_10 111.1(17) 3_665 2_655
O1_10 S1_10 C1_10 107.8(18) . .
O1_10 S1_10 C1_10 107.8(18) 3_665 .
O1_10 S1_10 C1_10 107.8(18) 2_655 .
F1_10 C1_10 F1_10 87(3) 3_665 2_655
F1_10 C1_10 F1_10 87(3) 3_665 .
F1_10 C1_10 F1_10 87(3) 2_655 .
F1_10 C1_10 S1_10 127(2) 3_665 .
F1_10 C1_10 S1_10 127(2) 2_655 .
F1_10 C1_10 S1_10 127(2) . .
O1_11 S1_11 O2_11 116.2(11) . .
O1_11 S1_11 O3_11 113.5(11) . .
O2_11 S1_11 O3_11 112.6(10) . .
O1_11 S1_11 C1_11 107(2) . .
O2_11 S1_11 C1_11 106.1(17) . .
O3_11 S1_11 C1_11 99.3(17) . .
F2_11 C1_11 F3_11 105.1(19) . .
F2_11 C1_11 F1_11 103.9(17) . .
F3_11 C1_11 F1_11 105.1(18) . .
F2_11 C1_11 S1_11 108(2) . .
F3_11 C1_11 S1_11 115(3) . .
F1_11 C1_11 S1_11 118(2) . .
O3_12 S1_12 O1_12 114.4(12) . .
O3_12 S1_12 O2_12 115.1(12) . .
O1_12 S1_12 O2_12 114.9(12) . .
O3_12 S1_12 C1_12 104(3) . .
O1_12 S1_12 C1_12 112(3) . .
O2_12 S1_12 C1_12 95(2) . .
F3_12 C1_12 F1_12 104.5(19) . .
F3_12 C1_12 F2_12 104.7(19) . .
F1_12 C1_12 F2_12 105.1(19) . .
F3_12 C1_12 S1_12 119(3) . .
F1_12 C1_12 S1_12 113(3) . .
F2_12 C1_12 S1_12 109(3) . .
O1_13 S1_13 O3_13 117.7(12) . .
O1_13 S1_13 O2_13 118.0(11) . .
O3_13 S1_13 O2_13 116.3(11) . .
O1_13 S1_13 C1_13 97(3) . .
O3_13 S1_13 C1_13 101(2) . .
O2_13 S1_13 C1_13 100(2) . .
F2_13 C1_13 F1_13 106(2) . .
F2_13 C1_13 F3_13 106(2) . .
F1_13 C1_13 F3_13 105(2) . .
F2_13 C1_13 S1_13 122(4) . .
F1_13 C1_13 S1_13 107(4) . .
F3_13 C1_13 S1_13 109(3) . .
C1_14 O1_14 H1A_14 109.5 . .
O1_14 C1_14 C2_14 112.1(11) . .
O1_14 C1_14 H1B_14 109.2 . .
C2_14 C1_14 H1B_14 109.2 . .
O1_14 C1_14 H1C_14 109.2 . .
C2_14 C1_14 H1C_14 109.2 . .
H1B_14 C1_14 H1C_14 107.9 . .
C1_14 C2_14 H2J_14 109.5 . .
C1_14 C2_14 H2K_14 109.5 . .
H2J_14 C2_14 H2K_14 109.5 . .
C1_14 C2_14 H2L_14 109.5 . .
H2J_14 C2_14 H2L_14 109.5 . .
H2K_14 C2_14 H2L_14 109.5 . .
O1_15 S1_15 O3_15 116.6(12) . .
O1_15 S1_15 O2_15 116.0(12) . .
O3_15 S1_15 O2_15 116.3(11) . .
O1_15 S1_15 C1_15 113(3) . .
O3_15 S1_15 C1_15 93(2) . .
O2_15 S1_15 C1_15 97.5(18) . .
F3_15 C1_15 F1_15 104.7(18) . .
F3_15 C1_15 F2_15 105.2(19) . .
F1_15 C1_15 F2_15 105.0(18) . .
F3_15 C1_15 S1_15 106(3) . .
F1_15 C1_15 S1_15 120(3) . .
F2_15 C1_15 S1_15 114(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2_2 1.943(8) 21_655
Fe1 O1_3 1.959(9) .
Fe1 O3_1 1.975(10) .
Fe1 O1 2.004(14) .
Fe1 O2 2.033(13) .
Fe1 N1_1 2.192(13) .
Fe2 O1_1 1.954(8) .
Fe2 O1_2 1.955(9) .
Fe2 O1_8 1.969(12) .
Fe2 O2_3 1.992(9) .
Fe2 O2_7 2.00(4) .
Fe2 O8 2.042(12) .
Fe2 N1_3 2.197(12) .
Fe3 O2_8 1.908(12) .
Fe3 O1_5 1.940(9) .
Fe3 O3_3 1.944(9) .
Fe3 O1_4 1.992(9) .
Fe3 O4 2.025(12) .
Fe3 O3_7 2.06(4) .
Fe3 N1_4 2.189(13) .
Fe4 O2_1 1.935(8) 20_565
Fe4 O3_4 1.952(9) .
Fe4 O3_8 1.970(12) .
Fe4 O3_2 2.025(9) .
Fe4 O3 2.039(11) .
Fe4 O1_7 2.05(4) .
Fe4 N1_2 2.167(11) .
Fe5 O3_6 1.946(9) .
Fe5 O2_4 1.961(9) .
Fe5 O3_5 1.992(10) .
Fe5 O6 1.999(14) .
Fe5 O5 2.039(14) .
Fe5 N1_5 2.196(13) .
Fe6 O2_5 1.928(9) .
Fe6 O2_6 1.929(10) 2_765
Fe6 O1_6 1.989(10) .
Fe6 O1_9 1.990(10) .
Fe6 O7 2.051(14) .
Fe6 N1_6 2.192(14) .
P1_1 O2_1 1.505(6) .
P1_1 O1_1 1.513(6) .
P1_1 O3_1 1.515(6) .
P1_1 C1_1 1.812(10) .
O2_1 Fe4 1.935(8) 21_655
N1_1 C1_1 1.355(10) .
N1_1 C5_1 1.387(11) .
C1_1 C2_1 1.393(11) .
C2_1 C3_1 1.400(12) .
C2_1 H2A_1 0.9300 .
C3_1 C4_1 1.372(13) .
C3_1 H3A_1 0.9300 .
C4_1 C5_1 1.396(13) .
C4_1 H4A_1 0.9300 .
C5_1 H5A_1 0.9300 .
P1_2 O1_2 1.510(6) .
P1_2 O2_2 1.510(6) .
P1_2 O3_2 1.523(6) .
P1_2 C1_2 1.808(9) .
O2_2 Fe1 1.943(8) 20_565
N1_2 C1_2 1.360(10) .
N1_2 C5_2 1.384(11) .
C1_2 C2_2 1.387(11) .
C2_2 C3_2 1.407(12) .
C2_2 H2B_2 0.9300 .
C3_2 C4_2 1.374(13) .
C3_2 H3B_2 0.9300 .
C4_2 C5_2 1.394(13) .
C4_2 H4B_2 0.9300 .
C5_2 H5B_2 0.9300 .
P1_3 O1_3 1.510(6) .
P1_3 O3_3 1.513(6) .
P1_3 O2_3 1.515(6) .
P1_3 C1_3 1.808(10) .
N1_3 C1_3 1.357(10) .
N1_3 C5_3 1.383(11) .
C1_3 C2_3 1.392(11) .
C2_3 C3_3 1.400(12) .
C2_3 H2C_3 0.9300 .
C3_3 C4_3 1.371(13) .
C3_3 H3C_3 0.9300 .
C4_3 C5_3 1.396(13) .
C4_3 H4C_3 0.9300 .
C5_3 H5C_3 0.9300 .
P1_4 O2_4 1.510(6) .
P1_4 O1_4 1.512(6) .
P1_4 O3_4 1.515(6) .
P1_4 C1_4 1.808(9) .
N1_4 C1_4 1.363(10) .
N1_4 C5_4 1.387(11) .
C1_4 C2_4 1.392(11) .
C2_4 C3_4 1.402(12) .
C2_4 H2D_4 0.9300 .
C3_4 C4_4 1.370(13) .
C3_4 H3D_4 0.9300 .
C4_4 C5_4 1.392(13) .
C4_4 H4D_4 0.9300 .
C5_4 H5D_4 0.9300 .
P1_5 O3_5 1.510(6) .
P1_5 O2_5 1.513(6) .
P1_5 O1_5 1.513(6) .
P1_5 C1_5 1.805(10) .
N1_5 C1_5 1.355(10) .
N1_5 C5_5 1.392(11) .
C1_5 C2_5 1.392(11) .
C2_5 C3_5 1.399(12) .
C2_5 H2E_5 0.9300 .
C3_5 C4_5 1.373(13) .
C3_5 H3E_5 0.9300 .
C4_5 C5_5 1.394(13) .
C4_5 H4E_5 0.9300 .
C5_5 H5E_5 0.9300 .
P1_6 O2_6 1.513(6) .
P1_6 O3_6 1.514(6) .
P1_6 O1_6 1.520(6) .
P1_6 C1_6 1.813(10) .
O2_6 Fe6 1.928(10) 3_675
N1_6 C1_6 1.355(10) .
N1_6 C5_6 1.385(11) .
C1_6 C2_6 1.392(12) .
C2_6 C3_6 1.403(12) .
C2_6 H2F_6 0.9300 .
C3_6 C4_6 1.371(13) .
C3_6 H3F_6 0.9300 .
C4_6 C5_6 1.395(13) .
C4_6 H4F_6 0.9300 .
C5_6 H5F_6 0.9300 .
P1_7 O2_7 1.511(7) .
P1_7 O3_7 1.514(7) .
P1_7 O1_7 1.514(7) .
P1_7 C1_7 1.809(11) .
N1_7 C1_7 1.352(11) .
N1_7 C5_7 1.388(12) .
C1_7 C2_7 1.389(12) .
C2_7 C3_7 1.403(13) .
C2_7 H2G_7 0.9300 .
C3_7 C4_7 1.373(14) .
C3_7 H3G_7 0.9300 .
C4_7 C5_7 1.393(13) .
C4_7 H4G_7 0.9300 .
C5_7 H5G_7 0.9300 .
P1_8 O1_8 1.510(6) .
P1_8 O2_8 1.514(7) .
P1_8 O3_8 1.515(7) .
P1_8 C1_8 1.811(10) .
N1_8 C1_8 1.342(10) .
N1_8 C5_8 1.388(11) .
C1_8 C2_8 1.387(12) .
C2_8 C3_8 1.401(12) .
C2_8 H2H_8 0.9300 .
C3_8 C4_8 1.374(13) .
C3_8 H3H_8 0.9300 .
C4_8 C5_8 1.394(13) .
C4_8 H4H_8 0.9300 .
C5_8 H5H_8 0.9300 .
P1_9 O1_9 1.513(5) 2_765
P1_9 O1_9 1.513(5) 3_675
P1_9 O1_9 1.513(5) .
N1_9 C1_9 1.355(11) .
N1_9 C5_9 1.387(12) .
C1_9 C2_9 1.390(12) .
C2_9 C3_9 1.402(13) .
C2_9 H2I_9 0.9300 .
C3_9 C4_9 1.372(14) .
C3_9 H3I_9 0.9300 .
C4_9 C5_9 1.394(13) .
C4_9 H4I_9 0.9300 .
C5_9 H5I_9 0.9300 .
S1_10 O1_10 1.436(12) .
S1_10 O1_10 1.436(12) 3_665
S1_10 O1_10 1.436(12) 2_655
S1_10 C1_10 1.70(3) .
F1_10 C1_10 1.328(15) .
C1_10 F1_10 1.328(15) 3_665
C1_10 F1_10 1.328(15) 2_655
S1_11 O1_11 1.431(12) .
S1_11 O2_11 1.436(12) .
S1_11 O3_11 1.448(12) .
S1_11 C1_11 1.70(3) .
F1_11 C1_11 1.333(15) .
F2_11 C1_11 1.331(15) .
F3_11 C1_11 1.333(15) .
S1_12 O3_12 1.436(12) .
S1_12 O1_12 1.437(12) .
S1_12 O2_12 1.442(12) .
S1_12 C1_12 1.70(3) .
F1_12 C1_12 1.331(15) .
F2_12 C1_12 1.333(15) .
F3_12 C1_12 1.331(15) .
S1_13 O1_13 1.424(12) .
S1_13 O3_13 1.428(12) .
S1_13 O2_13 1.434(12) .
S1_13 C1_13 1.70(3) .
F1_13 C1_13 1.327(15) .
F2_13 C1_13 1.327(15) .
F3_13 C1_13 1.328(15) .
O1_14 C1_14 1.405(10) .
O1_14 H1A_14 0.8200 .
C1_14 C2_14 1.494(10) .
C1_14 H1B_14 0.9700 .
C1_14 H1C_14 0.9700 .
C2_14 H2J_14 0.9600 .
C2_14 H2K_14 0.9600 .
C2_14 H2L_14 0.9600 .
S1_15 O1_15 1.429(12) .
S1_15 O3_15 1.431(12) .
S1_15 O2_15 1.433(12) .
S1_15 C1_15 1.70(3) .
F1_15 C1_15 1.331(15) .
F2_15 C1_15 1.331(15) .
F3_15 C1_15 1.330(15) .
O7W O7W 1.67(8) 18_654
