#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:43:44 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244426 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/07/4350759.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_4350759
loop_
_publ_author_name
'Liu, Sui-Jun'
'Zeng, Yong-Fei'
'Xue, Li'
'Han, Song-De'
'Jia, Ji-Min'
'Hu, Tong-Liang'
'Bu, Xian-He'
_publ_section_title
;
 Tuning the magnetic behaviors in [FeIII12LnIII4] clusters with aromatic
 carboxylate ligands
;
_journal_issue                   2
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              200
_journal_paper_doi               10.1039/C3QI00083D
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C244 H138 Fe24 N5 O124 S46 Sm8'
_chemical_formula_weight         9141.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.129(3)
_cell_angle_beta                 91.4500(10)
_cell_angle_gamma                115.983(4)
_cell_formula_units_Z            1
_cell_length_a                   17.441(4)
_cell_length_b                   18.664(4)
_cell_length_c                   28.858(6)
_cell_measurement_reflns_used    22671
_cell_measurement_temperature    113
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      1.3
_cell_volume                     7938(3)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       w-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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            55511
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    2.903
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             4485
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.188
_refine_diff_density_min         -2.424
_refine_diff_density_rms         0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1515
_refine_ls_number_reflns         25838
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          1.955
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1329P)²+139.1021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2472
_reflns_number_gt                21558
_reflns_number_total             25838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3qi00083d.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        7939(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350759
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Sm1 Sm 0.36043(4) 0.54298(4) 0.61205(2) 0.03147(16) Uani 1 1 d .
Sm2 Sm 0.62454(4) 0.70390(4) 0.62956(2) 0.02959(16) Uani 1 1 d .
Sm3 Sm -0.24812(4) 0.46247(4) 0.02235(2) 0.03383(17) Uani 1 1 d .
Sm4 Sm -0.03276(4) 0.62608(4) 0.136250(19) 0.02983(16) Uani 1 1 d .
Fe1 Fe 0.51880(10) 0.48519(10) 0.57357(5) 0.0273(3) Uani 1 1 d .
Fe2 Fe 0.52786(10) 0.39064(10) 0.47822(5) 0.0264(3) Uani 1 1 d .
Fe3 Fe 0.71625(10) 0.56758(10) 0.53763(6) 0.0271(3) Uani 1 1 d .
Fe4 Fe 0.84146(10) 0.65366(10) 0.47278(6) 0.0320(4) Uani 1 1 d .
Fe5 Fe 0.67655(9) 0.67336(9) 0.49368(5) 0.0258(3) Uani 1 1 d .
Fe6 Fe 0.83642(10) 0.76490(10) 0.57869(6) 0.0320(4) Uani 1 1 d .
Fe7 Fe -0.04008(10) 0.60068(10) 0.01199(5) 0.0278(3) Uani 1 1 d .
Fe8 Fe 0.07184(10) 0.56646(10) -0.05100(5) 0.0283(4) Uani 1 1 d .
Fe9 Fe 0.17145(10) 0.68980(10) 0.06884(5) 0.0303(4) Uani 1 1 d .
Fe10 Fe 0.33371(11) 0.68528(12) 0.11277(6) 0.0371(4) Uani 1 1 d .
Fe11 Fe 0.21088(10) 0.72710(11) 0.18181(6) 0.0327(4) Uani 1 1 d .
Fe12 Fe 0.14316(10) 0.54680(10) 0.10166(5) 0.0296(4) Uani 1 1 d .
S1 S 0.0924(5) 0.2382(5) 0.7197(3) 0.110(2) Uiso 1 1 d .
S2 S 0.0250(4) 0.6441(4) 0.6184(2) 0.0902(15) Uiso 1 1 d .
S3 S 0.4841(3) 0.0462(3) 0.43136(19) 0.0765(13) Uiso 1 1 d .
S4 S 0.6313(3) 0.1863(3) 0.59732(19) 0.0750(12) Uiso 1 1 d .
S5 S 0.7377(3) 0.2001(3) 0.42495(19) 0.0752(12) Uiso 1 1 d .
S6 S 0.6938(5) 0.5164(5) 0.7617(3) 0.115(2) Uiso 1 1 d .
S7 S 0.5939(4) 0.6441(4) 0.2543(2) 0.0860(15) Uiso 1 1 d .
S8 S 1.2440(4) 0.9917(4) 0.5603(2) 0.0849(14) Uiso 1 1 d .
S9 S 0.9241(5) 0.7767(5) 0.8124(3) 0.108(2) Uiso 1 1 d .
S10 S 0.7711(4) 1.1094(4) 0.6660(2) 0.0997(18) Uiso 1 1 d .
S11 S 0.5666(10) 0.7117(10) 0.8570(6) 0.219(6) Uiso 1 1 d D
S12 S 0.4406(12) 0.9291(12) 0.7724(7) 0.264(8) Uiso 1 1 d D
S13 S -0.6130(4) 0.1231(4) 0.0242(2) 0.0865(15) Uiso 1 1 d .
S14 S -0.5197(6) 0.5713(6) -0.0647(4) 0.144(3) Uiso 1 1 d .
S15 S -0.0386(5) 0.9310(5) 0.0979(3) 0.124(2) Uiso 1 1 d .
S16 S 0.1209(6) 0.9176(6) -0.0851(3) 0.130(3) Uiso 1 1 d .
S17 S 0.3540(6) 0.8182(6) -0.1178(4) 0.148(3) Uiso 1 1 d .
S18 S 0.1952(6) 1.0759(6) 0.2357(4) 0.146(3) Uiso 1 1 d D
S19 S 0.5792(4) 0.9880(4) 0.3325(2) 0.0998(18) Uiso 1 1 d .
S20 S 0.2447(7) 0.2396(7) 0.0659(4) 0.152(3) Uiso 1 1 d .
S21 S 0.1179(4) 0.6576(4) 0.3809(2) 0.0814(14) Uiso 1 1 d .
S22 S -0.1414(5) 0.3837(5) 0.2477(3) 0.117(2) Uiso 1 1 d .
S23 S -0.2943(5) 0.8174(5) 0.1708(3) 0.112(2) Uiso 1 1 d .
O1 O 0.4947(4) 0.5790(5) 0.5777(3) 0.0278(16) Uani 1 1 d .
O2 O 0.4407(4) 0.3969(4) 0.5154(3) 0.0259(16) Uani 1 1 d .
O3 O 0.6005(4) 0.4976(5) 0.5293(3) 0.0260(16) Uani 1 1 d .
O4 O 0.7130(4) 0.6807(4) 0.5641(3) 0.0263(16) Uani 1 1 d .
O5 O 0.7173(5) 0.5835(5) 0.4698(3) 0.0304(17) Uani 1 1 d .
O6 O 0.8478(5) 0.6540(5) 0.5457(3) 0.0308(17) Uani 1 1 d .
O7 O 0.8092(5) 0.7506(5) 0.5051(3) 0.0295(17) Uani 1 1 d .
O8 O 0.1499(6) 0.3184(6) 0.5877(3) 0.046(2) Uani 1 1 d .
O9 O 0.2591(6) 0.4365(6) 0.6396(3) 0.044(2) Uani 1 1 d .
O10 O 0.1164(5) 0.4309(6) 0.5487(3) 0.043(2) Uani 1 1 d .
O11 O 0.2259(5) 0.5471(6) 0.6004(3) 0.040(2) Uani 1 1 d .
O12 O 0.4373(5) 0.2671(5) 0.4360(3) 0.0306(17) Uani 1 1 d .
O13 O 0.3386(5) 0.2177(5) 0.4821(3) 0.0309(17) Uani 1 1 d .
O14 O 0.5460(5) 0.3996(5) 0.5936(3) 0.0332(18) Uani 1 1 d .
O15 O 0.5573(5) 0.3275(5) 0.5193(3) 0.0296(17) Uani 1 1 d .
O16 O 0.7484(5) 0.4701(5) 0.5139(3) 0.0344(18) Uani 1 1 d .
O17 O 0.6369(5) 0.3914(5) 0.4504(3) 0.0292(17) Uani 1 1 d .
O18 O 0.7434(5) 0.5654(5) 0.6073(3) 0.0349(19) Uani 1 1 d .
O19 O 0.6253(5) 0.5722(5) 0.6302(3) 0.0308(18) Uani 1 1 d .
O20 O 0.6692(5) 0.6886(5) 0.4259(3) 0.0337(18) Uani 1 1 d .
O21 O 0.5788(5) 0.5522(5) 0.3841(3) 0.0325(18) Uani 1 1 d .
O22 O 0.9650(5) 0.8266(5) 0.5729(3) 0.041(2) Uani 1 1 d .
O23 O 0.9673(5) 0.7457(5) 0.4974(3) 0.043(2) Uani 1 1 d .
O24 O 0.8748(6) 0.7713(6) 0.6453(3) 0.050(2) Uani 1 1 d .
O25 O 0.7547(6) 0.7381(5) 0.6796(3) 0.043(2) Uani 1 1 d .
O26 O 0.8379(5) 0.8763(5) 0.5995(3) 0.040(2) Uani 1 1 d .
O27 O 0.7203(5) 0.8439(5) 0.6341(3) 0.039(2) Uani 1 1 d .
O28 O 0.5314(18) 0.6422(18) 0.6857(10) 0.185(10) Uiso 1 1 d .
O29 O 0.4034(11) 0.5848(11) 0.7009(6) 0.104(5) Uiso 1 1 d .
O30 O 0.5646(11) 0.7971(11) 0.6734(6) 0.108(5) Uiso 1 1 d .
O31 O 0.4140(15) 0.6930(15) 0.6510(8) 0.150(7) Uiso 1 1 d .
O32 O -0.0909(5) 0.5292(5) 0.0513(3) 0.0278(16) Uani 1 1 d .
O33 O -0.0506(5) 0.5219(5) -0.0511(3) 0.0286(16) Uani 1 1 d .
O34 O 0.0791(5) 0.6207(5) 0.0181(3) 0.0281(16) Uani 1 1 d .
O35 O 0.1170(5) 0.6477(5) 0.1243(3) 0.0302(17) Uani 1 1 d .
O36 O 0.2274(5) 0.6125(5) 0.0624(3) 0.0335(18) Uani 1 1 d .
O37 O 0.2759(5) 0.7639(5) 0.1272(3) 0.0359(19) Uani 1 1 d .
O38 O 0.2496(5) 0.6325(5) 0.1577(3) 0.0333(18) Uani 1 1 d .
O39 O -0.3764(5) 0.3274(6) -0.0020(3) 0.045(2) Uani 1 1 d .
O40 O -0.4203(6) 0.2459(6) -0.0811(3) 0.052(3) Uani 1 1 d .
O41 O -0.3472(5) 0.4719(6) -0.0300(3) 0.043(2) Uani 1 1 d .
O42 O -0.3842(6) 0.3917(6) -0.1093(3) 0.051(2) Uani 1 1 d .
O43 O -0.0036(5) 0.7019(5) 0.0778(3) 0.0320(18) Uani 1 1 d .
O44 O 0.1380(5) 0.7875(5) 0.0863(3) 0.0377(19) Uani 1 1 d .
O45 O -0.0095(6) 0.6977(5) -0.0170(3) 0.0377(19) Uani 1 1 d .
O46 O 0.0787(5) 0.6703(5) -0.0671(3) 0.0369(19) Uani 1 1 d .
O47 O 0.2064(5) 0.6351(5) -0.0413(3) 0.0349(18) Uani 1 1 d .
O48 O 0.2486(5) 0.7533(5) 0.0254(3) 0.039(2) Uani 1 1 d .
O49 O 0.0501(6) 0.7711(5) 0.1831(3) 0.039(2) Uani 1 1 d .
O50 O 0.1944(6) 0.8285(6) 0.2021(3) 0.047(2) Uani 1 1 d .
O51 O 0.3287(5) 0.7976(6) 0.2273(3) 0.041(2) Uani 1 1 d .
O52 O 0.4166(5) 0.7655(6) 0.1780(3) 0.046(2) Uani 1 1 d .
O53 O 0.1906(5) 0.4598(5) 0.0919(3) 0.0378(19) Uani 1 1 d .
O54 O 0.1658(5) 0.4211(5) 0.0095(3) 0.0346(18) Uani 1 1 d .
O55 O 0.1608(5) 0.6855(6) 0.2345(3) 0.042(2) Uani 1 1 d .
O56 O 0.0173(5) 0.6318(5) 0.2145(3) 0.0329(18) Uani 1 1 d .
O57 O 0.0821(5) 0.4936(5) 0.1533(3) 0.0342(18) Uani 1 1 d .
O58 O -0.0430(5) 0.4884(5) 0.1276(3) 0.0305(17) Uani 1 1 d .
O59 O -0.1359(5) 0.6776(6) 0.1393(3) 0.041(2) Uani 1 1 d .
O60 O -0.2445(7) 0.5873(6) 0.0757(3) 0.050(2) Uani 1 1 d .
O61 O -0.1859(7) 0.5089(7) 0.1307(5) 0.067(3) Uani 1 1 d .
O62 O -0.3163(7) 0.4308(7) 0.0954(3) 0.054(3) Uani 1 1 d .
C1 C 0.1952(8) 0.3645(9) 0.6302(5) 0.040(3) Uani 1 1 d .
C2 C 0.1722(9) 0.3325(9) 0.6713(5) 0.049(4) Uani 1 1 d .
C3 C 0.2093(10) 0.3786(11) 0.7193(5) 0.057(4) Uani 1 1 d .
H3 H 0.2561 0.4328 0.7290 0.068 Uiso 1 1 calc R
C4 C 0.1682(8) 0.3348(9) 0.7566(4) 0.037(3) Uani 1 1 d .
H4 H 0.1819 0.3563 0.7909 0.045 Uiso 1 1 calc R
C5 C 0.1037(12) 0.2528(10) 0.6654(6) 0.068(5) Uani 1 1 d .
H5 H 0.0691 0.2134 0.6353 0.082 Uiso 1 1 calc R
C6 C 0.1504(8) 0.5064(8) 0.5786(4) 0.036(3) Uani 1 1 d .
C7 C 0.0914(8) 0.5449(8) 0.5867(5) 0.040(3) Uani 1 1 d .
C8 C 0.0053(10) 0.5063(10) 0.5628(6) 0.052(4) Uani 1 1 d .
H8 H -0.0232 0.4525 0.5391 0.063 Uiso 1 1 calc R
C9 C -0.0354(7) 0.5644(10) 0.5812(5) 0.043(3) Uani 1 1 d .
H9 H -0.0922 0.5505 0.5698 0.051 Uiso 1 1 calc R
C10 C 0.1143(11) 0.6268(10) 0.6184(6) 0.057(4) Uani 1 1 d .
H10 H 0.1692 0.6660 0.6368 0.068 Uiso 1 1 calc R
C11 C 0.3962(7) 0.2146(7) 0.4585(4) 0.030(2) Uani 1 1 d .
C12 C 0.4196(7) 0.1467(7) 0.4556(5) 0.036(3) Uani 1 1 d .
C13 C 0.3947(9) 0.0982(8) 0.4871(6) 0.049(3) Uani 1 1 d .
H13 H 0.3602 0.1050 0.5103 0.059 Uiso 1 1 calc R
C14 C 0.4278(6) 0.0356(6) 0.4804(4) 0.028(2) Uani 1 1 d .
H14 H 0.4204 -0.0007 0.4981 0.034 Uiso 1 1 calc R
C15 C 0.4707(9) 0.1260(9) 0.4256(5) 0.047(3) Uani 1 1 d .
H15 H 0.4959 0.1539 0.4039 0.057 Uiso 1 1 calc R
C16 C 0.5617(7) 0.3436(7) 0.5646(4) 0.031(3) Uani 1 1 d .
C17 C 0.5842(8) 0.2923(8) 0.5878(4) 0.039(3) Uani 1 1 d .
C18 C 0.5859(11) 0.2991(10) 0.6369(6) 0.057(4) Uani 1 1 d .
H18 H 0.5746 0.3384 0.6599 0.068 Uiso 1 1 calc R
C19 C 0.6076(9) 0.2379(10) 0.6493(5) 0.049(4) Uani 1 1 d .
H19 H 0.6081 0.2294 0.6794 0.059 Uiso 1 1 calc R
C20 C 0.6097(9) 0.2341(9) 0.5622(5) 0.048(3) Uani 1 1 d .
H20 H 0.6143 0.2228 0.5291 0.058 Uiso 1 1 calc R
C21 C 0.7037(7) 0.4018(7) 0.4790(4) 0.030(3) Uani 1 1 d .
C22 C 0.7283(8) 0.3344(8) 0.4685(5) 0.036(3) Uani 1 1 d .
C23 C 0.7883(9) 0.3340(9) 0.5004(5) 0.048(3) Uani 1 1 d .
H23 H 0.8183 0.3770 0.5303 0.057 Uiso 1 1 calc R
C24 C 0.7994(8) 0.2560(8) 0.4811(5) 0.039(3) Uani 1 1 d .
H24 H 0.8341 0.2413 0.4973 0.047 Uiso 1 1 calc R
C25 C 0.6936(9) 0.2653(9) 0.4256(5) 0.053(4) Uani 1 1 d .
H25 H 0.6521 0.2559 0.4005 0.064 Uiso 1 1 calc R
C26 C 0.6909(7) 0.5603(7) 0.6368(4) 0.033(3) Uani 1 1 d .
C27 C 0.7061(8) 0.5403(8) 0.6803(4) 0.040(3) Uani 1 1 d .
C28 C 0.7702(10) 0.5184(10) 0.6909(6) 0.057(4) Uani 1 1 d .
H28 H 0.8098 0.5140 0.6706 0.068 Uiso 1 1 calc R
C29 C 0.7661(7) 0.5020(7) 0.7424(4) 0.032(3) Uani 1 1 d .
H29 H 0.8016 0.4866 0.7573 0.039 Uiso 1 1 calc R
C30 C 0.6576(10) 0.5421(9) 0.7173(5) 0.053(4) Uani 1 1 d .
H30 H 0.6120 0.5554 0.7178 0.063 Uiso 1 1 calc R
C31 C 0.6222(7) 0.6302(8) 0.3869(4) 0.033(3) Uani 1 1 d .
C32 C 0.6188(9) 0.6522(9) 0.3426(5) 0.045(3) Uani 1 1 d .
C33 C 0.6619(13) 0.7369(10) 0.3431(6) 0.067(5) Uani 1 1 d .
H33 H 0.6923 0.7840 0.3713 0.081 Uiso 1 1 calc R
C34 C 0.6523(15) 0.7409(12) 0.2937(6) 0.081(6) Uani 1 1 d .
H34 H 0.6754 0.7901 0.2858 0.097 Uiso 1 1 calc R
C35 C 0.5807(10) 0.5953(10) 0.2968(5) 0.058(4) Uani 1 1 d .
H35 H 0.5510 0.5369 0.2896 0.070 Uiso 1 1 calc R
C36 C 1.0014(8) 0.8108(8) 0.5367(5) 0.043(3) Uani 1 1 d .
C37 C 1.0895(9) 0.8716(9) 0.5365(6) 0.049(3) Uani 1 1 d .
C38 C 1.1230(10) 0.8772(10) 0.4921(8) 0.067(5) Uani 1 1 d .
H38 H 1.0920 0.8412 0.4607 0.081 Uiso 1 1 calc R
C39 C 1.2060(13) 0.9415(12) 0.5012(7) 0.077(5) Uiso 1 1 d .
H39 H 1.2371 0.9551 0.4767 0.093 Uiso 1 1 calc R
C40 C 1.1476(12) 0.9292(12) 0.5756(7) 0.070(5) Uiso 1 1 d .
H40 H 1.1381 0.9357 0.6078 0.084 Uiso 1 1 calc R
C41 C 0.8340(9) 0.7577(8) 0.6805(5) 0.043(3) Uani 1 1 d .
C42 C 0.8853(9) 0.7699(9) 0.7255(5) 0.047(3) Uani 1 1 d .
C43 C 0.9765(11) 0.8018(12) 0.7333(6) 0.073(5) Uani 1 1 d .
H43 H 1.0097 0.8129 0.7091 0.088 Uiso 1 1 calc R
C44 C 1.0156(8) 0.8164(9) 0.7864(4) 0.044(3) Uani 1 1 d .
H44 H 1.0736 0.8405 0.8006 0.053 Uiso 1 1 calc R
C45 C 0.8525(11) 0.7539(9) 0.7656(6) 0.060(4) Uani 1 1 d .
H45 H 0.7935 0.7316 0.7664 0.072 Uiso 1 1 calc R
C46 C 0.7835(7) 0.8942(7) 0.6216(4) 0.032(3) Uani 1 1 d .
C47 C 0.7956(8) 0.9829(8) 0.6331(4) 0.037(3) Uani 1 1 d .
C48 C 0.8606(12) 1.0466(10) 0.6193(7) 0.067(5) Uani 1 1 d .
H48 H 0.9022 1.0392 0.6018 0.081 Uiso 1 1 calc R
C49 C 0.8546(7) 1.1331(6) 0.6375(4) 0.030(3) Uani 1 1 d .
H49 H 0.8896 1.1842 0.6331 0.036 Uiso 1 1 calc R
C50 C 0.7455(10) 1.0121(9) 0.6586(5) 0.051(4) Uani 1 1 d .
H50 H 0.6997 0.9787 0.6710 0.061 Uiso 1 1 calc R
C51 C 0.4816(17) 0.6262(16) 0.7091(9) 0.094(7) Uiso 1 1 d .
C52 C 0.5230(13) 0.6710(12) 0.7656(8) 0.080(5) Uiso 1 1 d D
C53 C 0.462(2) 0.6602(17) 0.7948(13) 0.142(11) Uiso 1 1 d D
H53 H 0.4056 0.6326 0.7772 0.170 Uiso 1 1 calc R
C54 C 0.466(3) 0.682(2) 0.8452(18) 0.202(18) Uiso 1 1 d D
H54 H 0.4244 0.6794 0.8651 0.243 Uiso 1 1 calc R
C55 C 0.616(3) 0.723(3) 0.8030(17) 0.21(2) Uiso 1 1 d D
H55 H 0.6731 0.7492 0.7984 0.256 Uiso 1 1 calc R
C56 C 0.4845(15) 0.7615(15) 0.6720(8) 0.088(6) Uiso 1 1 d .
C57 C 0.4578(13) 0.8177(13) 0.7069(7) 0.076(5) Uiso 1 1 d .
C58 C 0.366(3) 0.783(3) 0.7157(14) 0.176(14) Uiso 1 1 d .
H58 H 0.3261 0.7263 0.7004 0.211 Uiso 1 1 calc R
C59 C 0.3428(15) 0.8476(15) 0.7525(8) 0.093(6) Uiso 1 1 d .
H59 H 0.2896 0.8418 0.7606 0.111 Uiso 1 1 calc R
C60 C 0.516(3) 0.911(3) 0.7399(16) 0.22(2) Uiso 1 1 d D
H60 H 0.5749 0.9459 0.7418 0.268 Uiso 1 1 calc R
C61 C -0.4282(9) 0.2622(9) -0.0353(5) 0.045(3) Uiso 1 1 d .
C62 C -0.5051(9) 0.1999(9) -0.0239(5) 0.046(3) Uiso 1 1 d .
C63 C -0.5739(12) 0.1271(12) -0.0593(7) 0.070(5) Uiso 1 1 d .
H63 H -0.5760 0.1124 -0.0932 0.084 Uiso 1 1 calc R
C64 C -0.6401(11) 0.0789(11) -0.0357(6) 0.064(4) Uiso 1 1 d .
H64 H -0.6909 0.0296 -0.0523 0.077 Uiso 1 1 calc R
C65 C -0.5194(11) 0.2050(12) 0.0226(7) 0.067(4) Uiso 1 1 d .
H65 H -0.4818 0.2487 0.0506 0.080 Uiso 1 1 calc R
C66 C -0.3858(8) 0.4473(8) -0.0723(5) 0.039(3) Uiso 1 1 d .
C67 C -0.4399(9) 0.4854(9) -0.0818(5) 0.046(3) Uiso 1 1 d .
C68 C -0.4846(12) 0.4676(13) -0.1281(7) 0.076(5) Uiso 1 1 d .
H68 H -0.4792 0.4324 -0.1569 0.092 Uiso 1 1 calc R
C69 C -0.5445(6) 0.5108(6) -0.1287(3) 0.0152(18) Uiso 1 1 d .
H69 H -0.5813 0.5061 -0.1545 0.018 Uiso 1 1 calc R
C70 C -0.4548(9) 0.5441(9) -0.0464(5) 0.047(3) Uiso 1 1 d .
H70 H -0.4278 0.5662 -0.0136 0.057 Uiso 1 1 calc R
C71 C 0.0609(8) 0.7757(8) 0.0842(4) 0.035(3) Uiso 1 1 d .
C72 C 0.0436(9) 0.8466(9) 0.0894(5) 0.048(3) Uiso 1 1 d .
C73 C 0.1067(12) 0.9292(12) 0.0942(7) 0.071(5) Uiso 1 1 d .
H73 H 0.1653 0.9441 0.0958 0.086 Uiso 1 1 calc R
C74 C 0.0735(9) 0.9912(10) 0.0964(5) 0.050(3) Uiso 1 1 d .
H74 H 0.1033 1.0467 0.0969 0.060 Uiso 1 1 calc R
C75 C -0.0368(11) 0.8413(11) 0.0910(6) 0.064(4) Uiso 1 1 d .
H75 H -0.0861 0.7914 0.0884 0.076 Uiso 1 1 calc R
C76 C 0.0413(8) 0.7150(8) -0.0468(4) 0.035(3) Uiso 1 1 d .
C77 C 0.0605(9) 0.7921(9) -0.0581(5) 0.048(3) Uiso 1 1 d .
C78 C 0.0264(12) 0.8457(11) -0.0374(7) 0.069(5) Uiso 1 1 d .
H78 H -0.0134 0.8361 -0.0162 0.083 Uiso 1 1 calc R
C79 C 0.0650(7) 0.9273(7) -0.0549(4) 0.025(2) Uiso 1 1 d .
H79 H 0.0516 0.9721 -0.0461 0.030 Uiso 1 1 calc R
C80 C 0.1162(10) 0.8207(10) -0.0883(6) 0.058(4) Uiso 1 1 d .
H80 H 0.1456 0.7944 -0.1067 0.069 Uiso 1 1 calc R
C81 C 0.2469(8) 0.7180(8) -0.0186(4) 0.036(3) Uiso 1 1 d .
C82 C 0.2955(9) 0.7707(9) -0.0476(5) 0.050(3) Uiso 1 1 d .
C83 C 0.3521(12) 0.8579(12) -0.0266(7) 0.071(5) Uiso 1 1 d .
H83 H 0.3650 0.8904 0.0067 0.085 Uiso 1 1 calc R
C84 C 0.3911(9) 0.8919(9) -0.0716(5) 0.043(3) Uiso 1 1 d .
H84 H 0.4295 0.9474 -0.0686 0.052 Uiso 1 1 calc R
C85 C 0.2902(11) 0.7396(11) -0.0984(6) 0.064(4) Uiso 1 1 d .
H85 H 0.2564 0.6834 -0.1184 0.076 Uiso 1 1 calc R
C86 C 0.1245(8) 0.8339(8) 0.1991(5) 0.039(3) Uiso 1 1 d .
C87 C 0.1301(9) 0.9182(9) 0.2132(5) 0.049(3) Uiso 1 1 d D
C88 C 0.0629(13) 0.9378(13) 0.2185(6) 0.080(5) Uiso 1 1 d D
H88 H 0.0057 0.8955 0.2116 0.096 Uiso 1 1 calc R
C89 C 0.0856(10) 1.0321(10) 0.2361(5) 0.056(4) Uiso 1 1 d D
H89 H 0.0504 1.0579 0.2446 0.067 Uiso 1 1 calc R
C90 C 0.2110(12) 0.9927(11) 0.2256(6) 0.070(5) Uiso 1 1 d D
H90 H 0.2649 0.9941 0.2277 0.083 Uiso 1 1 calc R
C91 C 0.4029(8) 0.8074(8) 0.2181(5) 0.041(3) Uiso 1 1 d .
C92 C 0.4797(8) 0.8688(8) 0.2554(5) 0.041(3) Uiso 1 1 d .
C93 C 0.5644(10) 0.8808(11) 0.2515(6) 0.060(4) Uiso 1 1 d .
H93 H 0.5769 0.8487 0.2244 0.072 Uiso 1 1 calc R
C94 C 0.6297(13) 0.9459(12) 0.2922(7) 0.072(5) Uiso 1 1 d .
H94 H 0.6887 0.9622 0.2960 0.086 Uiso 1 1 calc R
C95 C 0.4782(12) 0.9238(12) 0.2978(7) 0.072(5) Uiso 1 1 d .
H95 H 0.4283 0.9262 0.3068 0.086 Uiso 1 1 calc R
C96 C 0.1879(8) 0.4130(8) 0.0505(4) 0.037(3) Uiso 1 1 d .
C97 C 0.2114(9) 0.3446(9) 0.0461(5) 0.045(3) Uiso 1 1 d .
C98 C 0.2296(10) 0.3013(10) 0.0031(6) 0.059(4) Uiso 1 1 d .
H98 H 0.2281 0.3121 -0.0264 0.070 Uiso 1 1 calc R
C99 C 0.2528(7) 0.2330(8) 0.0100(4) 0.033(3) Uiso 1 1 d .
H99 H 0.2678 0.1968 -0.0130 0.040 Uiso 1 1 calc R
C100 C 0.2192(11) 0.3185(11) 0.0844(7) 0.068(4) Uiso 1 1 d .
H100 H 0.2114 0.3412 0.1162 0.082 Uiso 1 1 calc R
C101 C 0.0847(7) 0.6540(7) 0.2445(4) 0.029(2) Uiso 1 1 d .
C102 C 0.0776(8) 0.6464(8) 0.2932(4) 0.037(3) Uiso 1 1 d .
C103 C 0.0004(10) 0.6226(9) 0.3124(5) 0.050(3) Uiso 1 1 d .
H103 H -0.0533 0.6063 0.2947 0.060 Uiso 1 1 calc R
C104 C 0.0143(9) 0.6262(8) 0.3636(5) 0.043(3) Uiso 1 1 d .
H104 H -0.0282 0.6130 0.3830 0.052 Uiso 1 1 calc R
C105 C 0.1474(9) 0.6645(9) 0.3259(5) 0.046(3) Uiso 1 1 d .
H105 H 0.2029 0.6786 0.3190 0.055 Uiso 1 1 calc R
C106 C 0.0040(8) 0.4743(8) 0.1560(4) 0.034(3) Uiso 1 1 d .
C107 C -0.0373(9) 0.4333(9) 0.1910(5) 0.044(3) Uiso 1 1 d .
C108 C -0.0042(13) 0.3963(12) 0.2161(7) 0.076(5) Uiso 1 1 d .
H108 H 0.0477 0.3943 0.2121 0.091 Uiso 1 1 calc R
C109 C -0.0624(9) 0.3594(9) 0.2510(5) 0.047(3) Uiso 1 1 d .
H109 H -0.0544 0.3297 0.2699 0.057 Uiso 1 1 calc R
C110 C -0.1143(10) 0.4298(10) 0.2054(6) 0.055(4) Uiso 1 1 d .
H110 H -0.1464 0.4507 0.1928 0.066 Uiso 1 1 calc R
C111 C -0.2076(9) 0.6516(9) 0.1132(5) 0.043(3) Uiso 1 1 d .
C112 C -0.2556(9) 0.7020(9) 0.1286(5) 0.050(3) Uiso 1 1 d .
C113 C -0.3386(11) 0.6815(11) 0.1034(7) 0.066(4) Uiso 1 1 d .
H113 H -0.3707 0.6333 0.0760 0.079 Uiso 1 1 calc R
C114 C -0.3672(11) 0.7464(11) 0.1264(6) 0.064(4) Uiso 1 1 d .
H114 H -0.4190 0.7449 0.1161 0.077 Uiso 1 1 calc R
C115 C -0.2217(11) 0.7806(11) 0.1659(6) 0.062(4) Uiso 1 1 d .
H115 H -0.1668 0.8085 0.1852 0.075 Uiso 1 1 calc R
C116 C -0.2627(7) 0.4686(7) 0.1347(4) 0.032(2) Uiso 1 1 d .
C117 C -0.2834(8) 0.4648(8) 0.1737(4) 0.038(3) Uiso 1 1 d .
C121 C 0.106(3) 0.030(2) 0.6964(14) 0.151(12) Uiso 1 1 d .
C122 C 0.021(2) 0.008(2) 0.6666(12) 0.136(10) Uiso 1 1 d .
C123 C 0.617(2) 0.999(2) 0.8549(13) 0.144(11) Uiso 1 1 d .
C124 C 0.608(4) 0.901(4) 0.846(2) 0.25(2) Uiso 1 1 d .
C125 C 0.953(3) 0.951(3) 0.4887(16) 0.178(15) Uiso 1 1 d .
N1 N 0.160(2) 0.034(2) 0.7194(13) 0.184(13) Uiso 1 1 d .
N2 N 0.6259(16) 1.0630(17) 0.8560(9) 0.126(8) Uiso 1 1 d .
N3 N 0.898(3) 0.897(3) 0.4782(14) 0.093(10) Uiso 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
O9 Sm1 O11 74.1(3) . .
O9 Sm1 O31 125.4(6) . .
O11 Sm1 O31 81.8(6) . .
O9 Sm1 O29 71.5(5) . .
O11 Sm1 O29 105.9(4) . .
O31 Sm1 O29 69.3(7) . .
O9 Sm1 O17 138.9(3) . 2_666
O11 Sm1 O17 71.1(3) . 2_666
O31 Sm1 O17 70.0(6) . 2_666
O29 Sm1 O17 139.2(4) . 2_666
O9 Sm1 O21 72.5(3) . 2_666
O11 Sm1 O21 142.5(3) . 2_666
O31 Sm1 O21 132.2(6) . 2_666
O29 Sm1 O21 78.8(4) . 2_666
O17 Sm1 O21 129.0(3) 2_666 2_666
O9 Sm1 O1 141.0(3) . .
O11 Sm1 O1 138.9(3) . .
O31 Sm1 O1 86.5(6) . .
O29 Sm1 O1 106.4(4) . .
O17 Sm1 O1 67.9(3) 2_666 .
O21 Sm1 O1 69.0(3) 2_666 .
O9 Sm1 O5 77.9(3) . 2_666
O11 Sm1 O5 80.0(3) . 2_666
O31 Sm1 O5 144.5(6) . 2_666
O29 Sm1 O5 145.4(4) . 2_666
O17 Sm1 O5 75.3(2) 2_666 2_666
O21 Sm1 O5 76.9(3) 2_666 2_666
O1 Sm1 O5 87.4(2) . 2_666
O9 Sm1 Fe2 151.8(2) . 2_666
O11 Sm1 Fe2 106.3(2) . 2_666
O31 Sm1 Fe2 81.7(5) . 2_666
O29 Sm1 Fe2 132.4(4) . 2_666
O17 Sm1 Fe2 35.93(18) 2_666 2_666
O21 Sm1 Fe2 95.52(18) 2_666 2_666
O1 Sm1 Fe2 32.72(18) . 2_666
O5 Sm1 Fe2 74.51(17) 2_666 2_666
O27 Sm2 O25 75.9(3) . .
O27 Sm2 O1 140.5(3) . .
O25 Sm2 O1 139.2(3) . .
O27 Sm2 O12 72.8(3) . 2_666
O25 Sm2 O12 145.1(3) . 2_666
O1 Sm2 O12 68.1(2) . 2_666
O27 Sm2 O30 72.0(5) . .
O25 Sm2 O30 108.7(5) . .
O1 Sm2 O30 102.0(4) . .
O12 Sm2 O30 75.7(4) 2_666 .
O27 Sm2 O19 140.9(3) . .
O25 Sm2 O19 70.4(3) . .
O1 Sm2 O19 68.8(2) . .
O12 Sm2 O19 130.2(2) 2_666 .
O30 Sm2 O19 137.6(4) . .
O27 Sm2 O28 133.8(7) . .
O25 Sm2 O28 93.2(7) . .
O1 Sm2 O28 73.0(7) . .
O12 Sm2 O28 119.7(7) 2_666 .
O30 Sm2 O28 69.5(8) . .
O19 Sm2 O28 68.2(7) . .
O27 Sm2 O4 77.5(3) . .
O25 Sm2 O4 79.6(3) . .
O1 Sm2 O4 90.5(2) . .
O12 Sm2 O4 79.0(2) 2_666 .
O30 Sm2 O4 144.9(4) . .
O19 Sm2 O4 77.6(2) . .
O28 Sm2 O4 145.4(7) . .
O27 Sm2 Fe2 107.8(2) . 2_666
O25 Sm2 Fe2 155.6(2) . 2_666
O1 Sm2 Fe2 32.77(18) . 2_666
O12 Sm2 Fe2 36.28(18) 2_666 2_666
O30 Sm2 Fe2 95.1(4) . 2_666
O19 Sm2 Fe2 95.67(17) . 2_666
O28 Sm2 Fe2 100.1(6) . 2_666
O4 Sm2 Fe2 77.89(16) . 2_666
O60 Sm3 O41 82.1(3) . .
O60 Sm3 O39 122.3(3) . .
O41 Sm3 O39 74.3(3) . .
O60 Sm3 O47 129.4(3) . 2_565
O41 Sm3 O47 143.8(3) . 2_565
O39 Sm3 O47 73.3(3) . 2_565
O60 Sm3 O32 87.2(3) . .
O41 Sm3 O32 139.2(3) . .
O39 Sm3 O32 141.6(3) . .
O47 Sm3 O32 68.6(3) 2_565 .
O60 Sm3 O54 72.0(3) . 2_565
O41 Sm3 O54 71.6(3) . 2_565
O39 Sm3 O54 140.4(3) . 2_565
O47 Sm3 O54 129.4(3) 2_565 2_565
O32 Sm3 O54 67.6(3) . 2_565
O60 Sm3 O62 71.6(3) . .
O41 Sm3 O62 108.6(3) . .
O39 Sm3 O62 67.7(3) . .
O47 Sm3 O62 72.9(3) 2_565 .
O32 Sm3 O62 105.1(3) . .
O54 Sm3 O62 143.2(3) 2_565 .
O60 Sm3 O36 146.6(3) . 2_565
O41 Sm3 O36 79.1(3) . 2_565
O39 Sm3 O36 78.5(3) . 2_565
O47 Sm3 O36 79.2(3) 2_565 2_565
O32 Sm3 O36 89.2(2) . 2_565
O54 Sm3 O36 75.9(3) 2_565 2_565
O62 Sm3 O36 140.9(3) . 2_565
O60 Sm3 Fe8 114.3(2) . 2_565
O41 Sm3 Fe8 155.1(2) . 2_565
O39 Sm3 Fe8 108.3(2) . 2_565
O47 Sm3 Fe8 36.29(19) 2_565 2_565
O32 Sm3 Fe8 33.27(18) . 2_565
O54 Sm3 Fe8 94.93(18) 2_565 2_565
O62 Sm3 Fe8 94.8(2) . 2_565
O36 Sm3 Fe8 77.28(18) 2_565 2_565
O56 Sm4 O49 73.8(3) . .
O56 Sm4 O59 112.0(3) . .
O49 Sm4 O59 77.1(3) . .
O56 Sm4 O58 72.5(3) . .
O49 Sm4 O58 141.3(3) . .
O59 Sm4 O58 133.7(3) . .
O56 Sm4 O43 144.3(3) . .
O49 Sm4 O43 73.7(3) . .
O59 Sm4 O43 74.3(3) . .
O58 Sm4 O43 129.9(2) . .
O56 Sm4 O32 141.2(3) . .
O49 Sm4 O32 141.8(3) . .
O59 Sm4 O32 94.9(3) . .
O58 Sm4 O32 68.7(2) . .
O43 Sm4 O32 68.3(2) . .
O56 Sm4 O35 81.5(3) . .
O49 Sm4 O35 79.4(3) . .
O59 Sm4 O35 148.0(3) . .
O58 Sm4 O35 77.4(3) . .
O43 Sm4 O35 78.4(3) . .
O32 Sm4 O35 90.3(2) . .
O56 Sm4 O61 93.3(3) . .
O49 Sm4 O61 135.9(3) . .
O59 Sm4 O61 69.0(3) . .
O58 Sm4 O61 64.8(3) . .
O43 Sm4 O61 120.5(3) . .
O32 Sm4 O61 70.1(3) . .
O35 Sm4 O61 141.4(3) . .
O56 Sm4 Fe8 108.3(2) . 2_565
O49 Sm4 Fe8 155.8(2) . 2_565
O59 Sm4 Fe8 121.6(2) . 2_565
O58 Sm4 Fe8 36.36(17) . 2_565
O43 Sm4 Fe8 95.57(17) . 2_565
O32 Sm4 Fe8 33.24(18) . 2_565
O35 Sm4 Fe8 77.17(17) . 2_565
O61 Sm4 Fe8 68.3(3) . 2_565
O2 Fe1 O3 82.1(3) . .
O2 Fe1 O1 103.3(3) . .
O3 Fe1 O1 101.8(3) . .
O2 Fe1 O14 90.9(3) . .
O3 Fe1 O14 91.9(3) . .
O1 Fe1 O14 161.4(3) . .
O2 Fe1 O19 166.4(3) . .
O3 Fe1 O19 86.7(3) . .
O1 Fe1 O19 86.6(3) . .
O14 Fe1 O19 81.5(3) . .
O2 Fe1 O21 90.2(3) . 2_666
O3 Fe1 O21 169.6(3) . 2_666
O1 Fe1 O21 86.8(3) . 2_666
O14 Fe1 O21 81.2(3) . 2_666
O19 Fe1 O21 99.8(3) . 2_666
O2 Fe2 O3 82.3(3) . .
O2 Fe2 O1 103.1(3) . 2_666
O3 Fe2 O1 104.6(3) . 2_666
O2 Fe2 O17 169.4(3) . .
O3 Fe2 O17 90.0(3) . .
O1 Fe2 O17 85.8(3) 2_666 .
O2 Fe2 O12 88.1(3) . .
O3 Fe2 O12 167.3(3) . .
O1 Fe2 O12 85.6(3) 2_666 .
O17 Fe2 O12 98.5(3) . .
O2 Fe2 O15 91.4(3) . .
O3 Fe2 O15 89.9(3) . .
O1 Fe2 O15 160.6(3) 2_666 .
O17 Fe2 O15 81.3(3) . .
O12 Fe2 O15 82.0(3) . .
O2 Fe2 Sm2 89.3(2) . 2_666
O3 Fe2 Sm2 143.3(2) . 2_666
O1 Fe2 Sm2 42.8(2) 2_666 2_666
O17 Fe2 Sm2 101.2(2) . 2_666
O12 Fe2 Sm2 44.2(2) . 2_666
O15 Fe2 Sm2 126.2(2) . 2_666
O2 Fe2 Sm1 143.4(2) . 2_666
O3 Fe2 Sm1 92.4(2) . 2_666
O1 Fe2 Sm1 43.2(2) 2_666 2_666
O17 Fe2 Sm1 43.7(2) . 2_666
O12 Fe2 Sm1 100.3(2) . 2_666
O15 Fe2 Sm1 125.0(2) . 2_666
Sm2 Fe2 Sm1 73.49(4) 2_666 2_666
O3 Fe3 O4 97.9(3) . .
O3 Fe3 O5 97.8(3) . .
O4 Fe3 O5 86.3(3) . .
O3 Fe3 O16 94.6(3) . .
O4 Fe3 O16 167.5(3) . .
O5 Fe3 O16 92.8(3) . .
O3 Fe3 O18 94.2(3) . .
O4 Fe3 O18 93.6(3) . .
O5 Fe3 O18 167.9(3) . .
O16 Fe3 O18 84.6(3) . .
O3 Fe3 O6 176.1(3) . .
O4 Fe3 O6 79.0(3) . .
O5 Fe3 O6 79.7(3) . .
O16 Fe3 O6 88.5(3) . .
O18 Fe3 O6 88.4(3) . .
O8 Fe4 O5 105.6(4) 2_666 .
O8 Fe4 O10 95.6(4) 2_666 2_666
O5 Fe4 O10 102.9(4) . 2_666
O8 Fe4 O23 86.6(4) 2_666 .
O5 Fe4 O23 162.1(3) . .
O10 Fe4 O23 88.7(4) 2_666 .
O8 Fe4 O7 90.1(4) 2_666 .
O5 Fe4 O7 81.3(3) . .
O10 Fe4 O7 171.7(3) 2_666 .
O23 Fe4 O7 85.6(3) . .
O8 Fe4 O6 166.8(4) 2_666 .
O5 Fe4 O6 82.1(3) . .
O10 Fe4 O6 93.0(4) 2_666 .
O23 Fe4 O6 83.7(3) . .
O7 Fe4 O6 80.4(3) . .
O2 Fe5 O5 99.1(3) 2_666 .
O2 Fe5 O4 99.4(3) 2_666 .
O5 Fe5 O4 86.6(3) . .
O2 Fe5 O20 93.8(3) 2_666 .
O5 Fe5 O20 93.8(3) . .
O4 Fe5 O20 166.6(3) . .
O2 Fe5 O7 178.3(3) 2_666 .
O5 Fe5 O7 79.9(3) . .
O4 Fe5 O7 79.2(3) . .
O20 Fe5 O7 87.6(3) . .
O2 Fe5 O13 92.7(3) 2_666 2_666
O5 Fe5 O13 168.1(3) . 2_666
O4 Fe5 O13 93.5(3) . 2_666
O20 Fe5 O13 83.4(3) . 2_666
O7 Fe5 O13 88.4(3) . 2_666
O4 Fe6 O24 102.7(4) . .
O4 Fe6 O26 105.3(3) . .
O24 Fe6 O26 95.9(4) . .
O4 Fe6 O22 161.7(3) . .
O24 Fe6 O22 88.4(4) . .
O26 Fe6 O22 87.7(4) . .
O4 Fe6 O7 81.3(3) . .
O24 Fe6 O7 171.0(4) . .
O26 Fe6 O7 90.7(3) . .
O22 Fe6 O7 85.9(3) . .
O4 Fe6 O6 80.8(3) . .
O24 Fe6 O6 91.9(4) . .
O26 Fe6 O6 168.7(4) . .
O22 Fe6 O6 84.3(3) . .
O7 Fe6 O6 80.7(3) . .
O33 Fe7 O34 82.4(3) . .
O33 Fe7 O32 103.7(3) . .
O34 Fe7 O32 103.7(3) . .
O33 Fe7 O45 91.7(3) . .
O34 Fe7 O45 90.8(3) . .
O32 Fe7 O45 160.0(3) . .
O33 Fe7 O43 168.2(3) . .
O34 Fe7 O43 88.2(3) . .
O32 Fe7 O43 85.5(3) . .
O45 Fe7 O43 81.2(3) . .
O33 Fe7 O54 88.7(3) . 2_565
O34 Fe7 O54 168.1(3) . 2_565
O32 Fe7 O54 85.9(3) . 2_565
O45 Fe7 O54 81.6(3) . 2_565
O43 Fe7 O54 99.6(3) . 2_565
O33 Fe8 O34 82.6(3) . .
O33 Fe8 O32 102.0(3) . 2_565
O34 Fe8 O32 102.3(3) . 2_565
O33 Fe8 O46 92.1(3) . .
O34 Fe8 O46 91.6(3) . .
O32 Fe8 O46 161.3(3) 2_565 .
O33 Fe8 O58 88.2(3) . 2_565
O34 Fe8 O58 168.8(3) . 2_565
O32 Fe8 O58 85.9(3) 2_565 2_565
O46 Fe8 O58 82.3(3) . 2_565
O33 Fe8 O47 169.4(3) . .
O34 Fe8 O47 88.8(3) . .
O32 Fe8 O47 85.9(3) 2_565 .
O46 Fe8 O47 81.8(3) . .
O58 Fe8 O47 99.6(3) 2_565 .
O33 Fe8 Sm4 89.1(2) . 2_565
O34 Fe8 Sm4 141.8(2) . 2_565
O32 Fe8 Sm4 43.3(2) 2_565 2_565
O46 Fe8 Sm4 126.0(2) . 2_565
O58 Fe8 Sm4 43.8(2) 2_565 2_565
O47 Fe8 Sm4 101.5(2) . 2_565
O33 Fe8 Sm3 142.1(2) . 2_565
O34 Fe8 Sm3 89.4(2) . 2_565
O32 Fe8 Sm3 43.7(2) 2_565 2_565
O46 Fe8 Sm3 125.3(2) . 2_565
O58 Fe8 Sm3 101.8(2) 2_565 2_565
O47 Fe8 Sm3 43.5(2) . 2_565
Sm4 Fe8 Sm3 74.64(4) 2_565 2_565
O34 Fe9 O36 98.8(3) . .
O34 Fe9 O35 99.0(3) . .
O36 Fe9 O35 86.8(3) . .
O34 Fe9 O44 93.2(3) . .
O36 Fe9 O44 167.9(3) . .
O35 Fe9 O44 93.0(3) . .
O34 Fe9 O37 177.6(4) . .
O36 Fe9 O37 79.3(3) . .
O35 Fe9 O37 79.4(3) . .
O44 Fe9 O37 88.7(3) . .
O34 Fe9 O48 93.4(3) . .
O36 Fe9 O48 93.4(3) . .
O35 Fe9 O48 167.3(3) . .
O44 Fe9 O48 84.2(3) . .
O37 Fe9 O48 88.1(3) . .
O40 Fe10 O42 94.4(4) 2_565 2_565
O40 Fe10 O36 106.2(4) 2_565 .
O42 Fe10 O36 102.0(4) 2_565 .
O40 Fe10 O52 86.7(4) 2_565 .
O42 Fe10 O52 89.0(4) 2_565 .
O36 Fe10 O52 162.1(3) . .
O40 Fe10 O37 93.1(4) 2_565 .
O42 Fe10 O37 170.8(4) 2_565 .
O36 Fe10 O37 80.9(3) . .
O52 Fe10 O37 86.1(3) . .
O40 Fe10 O38 169.4(3) 2_565 .
O42 Fe10 O38 90.9(4) 2_565 .
O36 Fe10 O38 81.6(3) . .
O52 Fe10 O38 84.3(3) . .
O37 Fe10 O38 80.9(3) . .
O50 Fe11 O55 95.8(4) . .
O50 Fe11 O35 104.0(4) . .
O55 Fe11 O35 101.2(3) . .
O50 Fe11 O51 87.8(4) . .
O55 Fe11 O51 89.4(3) . .
O35 Fe11 O51 163.0(3) . .
O50 Fe11 O37 91.0(4) . .
O55 Fe11 O37 171.7(4) . .
O35 Fe11 O37 81.6(3) . .
O51 Fe11 O37 86.2(3) . .
O50 Fe11 O38 169.9(4) . .
O55 Fe11 O38 91.9(4) . .
O35 Fe11 O38 80.7(3) . .
O51 Fe11 O38 85.8(3) . .
O37 Fe11 O38 80.8(3) . .
O33 Fe12 O35 97.5(3) 2_565 .
O33 Fe12 O36 97.4(3) 2_565 .
O35 Fe12 O36 86.1(3) . .
O33 Fe12 O53 94.7(3) 2_565 .
O35 Fe12 O53 167.7(3) . .
O36 Fe12 O53 93.5(3) . .
O33 Fe12 O38 175.8(4) 2_565 .
O35 Fe12 O38 79.3(3) . .
O36 Fe12 O38 79.7(3) . .
O53 Fe12 O38 88.5(3) . .
O33 Fe12 O57 94.9(3) 2_565 .
O35 Fe12 O57 94.4(3) . .
O36 Fe12 O57 167.5(3) . .
O53 Fe12 O57 83.3(3) . .
O38 Fe12 O57 88.1(3) . .
C5 S1 C4 99.0(8) . .
C9 S2 C10 98.2(8) . .
C15 S3 C14 96.1(6) . .
C20 S4 C19 95.8(7) . .
C24 S5 C25 96.2(7) . .
C29 S6 C30 102.4(8) . .
C34 S7 C35 95.4(8) . .
C39 S8 C40 92.1(10) . .
C45 S9 C44 97.2(8) . .
C50 S10 C49 99.7(7) . .
C54 S11 C55 111(3) . .
C59 S12 C60 112(2) . .
C64 S13 C65 94.4(9) . .
C70 S14 C69 99.6(8) . .
C75 S15 C74 96.6(9) . .
C79 S16 C80 105.2(9) . .
C84 S17 C85 102.4(10) . .
C90 S18 C89 101.1(10) . .
C94 S19 C95 95.2(10) . .
C99 S20 C100 101.4(10) . .
C104 S21 C105 96.1(7) . .
C109 S22 C110 99.0(9) . .
C114 S23 C115 99.7(10) . .
Fe2 O1 Fe1 125.0(4) 2_666 .
Fe2 O1 Sm2 104.4(3) 2_666 .
Fe1 O1 Sm2 104.1(3) . .
Fe2 O1 Sm1 104.1(3) 2_666 .
Fe1 O1 Sm1 103.6(3) . .
Sm2 O1 Sm1 116.5(3) . .
Fe5 O2 Fe2 132.6(4) 2_666 .
Fe5 O2 Fe1 129.6(4) 2_666 .
Fe2 O2 Fe1 96.3(3) . .
Fe3 O3 Fe1 132.8(4) . .
Fe3 O3 Fe2 129.6(4) . .
Fe1 O3 Fe2 95.5(3) . .
Fe6 O4 Fe3 103.0(3) . .
Fe6 O4 Fe5 101.4(3) . .
Fe3 O4 Fe5 91.2(3) . .
Fe6 O4 Sm2 116.3(3) . .
Fe3 O4 Sm2 120.6(3) . .
Fe5 O4 Sm2 120.0(3) . .
Fe4 O5 Fe5 101.7(3) . .
Fe4 O5 Fe3 101.7(3) . .
Fe5 O5 Fe3 91.2(3) . .
Fe4 O5 Sm1 114.4(3) . 2_666
Fe5 O5 Sm1 121.0(3) . 2_666
Fe3 O5 Sm1 122.4(3) . 2_666
Fe4 O6 Fe3 95.9(3) . .
Fe4 O6 Fe6 98.0(3) . .
Fe3 O6 Fe6 96.7(3) . .
Fe5 O7 Fe6 97.5(3) . .
Fe5 O7 Fe4 96.4(3) . .
Fe6 O7 Fe4 99.3(3) . .
C1 O8 Fe4 128.1(9) . 2_666
C1 O9 Sm1 149.9(8) . .
C6 O10 Fe4 133.3(8) . 2_666
C6 O11 Sm1 144.4(9) . .
C11 O12 Fe2 118.4(6) . .
C11 O12 Sm2 127.7(7) . 2_666
Fe2 O12 Sm2 99.5(3) . 2_666
C11 O13 Fe5 121.9(7) . 2_666
C16 O14 Fe1 125.1(7) . .
C16 O15 Fe2 126.2(8) . .
C21 O16 Fe3 124.3(8) . .
C21 O17 Fe2 121.1(7) . .
C21 O17 Sm1 127.5(7) . 2_666
Fe2 O17 Sm1 100.3(3) . 2_666
C26 O18 Fe3 122.2(7) . .
C26 O19 Fe1 121.5(7) . .
C26 O19 Sm2 127.9(7) . .
Fe1 O19 Sm2 98.6(3) . .
C31 O20 Fe5 124.2(8) . .
C31 O21 Fe1 121.3(7) . 2_666
C31 O21 Sm1 126.2(7) . 2_666
Fe1 O21 Sm1 98.8(3) 2_666 2_666
C36 O22 Fe6 128.7(8) . .
C36 O23 Fe4 130.0(8) . .
C41 O24 Fe6 131.9(9) . .
C41 O25 Sm2 144.5(9) . .
C46 O26 Fe6 126.2(8) . .
C46 O27 Sm2 150.3(8) . .
C51 O28 Sm2 163(3) . .
C51 O29 Sm1 105.4(16) . .
C56 O30 Sm2 115.4(15) . .
C56 O31 Sm1 141.4(19) . .
Fe7 O32 Fe8 124.8(4) . 2_565
Fe7 O32 Sm4 104.1(3) . .
Fe8 O32 Sm4 103.5(3) 2_565 .
Fe7 O32 Sm3 104.6(3) . .
Fe8 O32 Sm3 103.0(3) 2_565 .
Sm4 O32 Sm3 118.1(3) . .
Fe12 O33 Fe7 130.9(4) 2_565 .
Fe12 O33 Fe8 130.7(4) 2_565 .
Fe7 O33 Fe8 95.7(3) . .
Fe9 O34 Fe8 132.2(4) . .
Fe9 O34 Fe7 131.2(4) . .
Fe8 O34 Fe7 95.0(3) . .
Fe11 O35 Fe12 102.2(4) . .
Fe11 O35 Fe9 101.0(3) . .
Fe12 O35 Fe9 91.0(3) . .
Fe11 O35 Sm4 116.0(3) . .
Fe12 O35 Sm4 121.1(3) . .
Fe9 O35 Sm4 121.0(3) . .
Fe10 O36 Fe9 102.0(4) . .
Fe10 O36 Fe12 101.3(3) . .
Fe9 O36 Fe12 91.4(3) . .
Fe10 O36 Sm3 115.6(3) . 2_565
Fe9 O36 Sm3 120.0(3) . 2_565
Fe12 O36 Sm3 122.1(3) . 2_565
Fe11 O37 Fe10 99.0(4) . .
Fe11 O37 Fe9 97.3(3) . .
Fe10 O37 Fe9 97.2(3) . .
Fe12 O38 Fe10 96.8(3) . .
Fe12 O38 Fe11 97.4(3) . .
Fe10 O38 Fe11 97.5(4) . .
C61 O39 Sm3 148.7(9) . .
C61 O40 Fe10 129.9(8) . 2_565
C66 O41 Sm3 146.0(8) . .
C66 O42 Fe10 129.6(9) . 2_565
C71 O43 Fe7 121.8(7) . .
C71 O43 Sm4 126.1(7) . .
Fe7 O43 Sm4 99.9(3) . .
C71 O44 Fe9 123.7(8) . .
C76 O45 Fe7 126.9(8) . .
C76 O46 Fe8 125.2(8) . .
C81 O47 Fe8 121.0(8) . .
C81 O47 Sm3 124.1(7) . 2_565
Fe8 O47 Sm3 100.2(3) . 2_565
C81 O48 Fe9 123.2(8) . .
C86 O49 Sm4 147.2(8) . .
C86 O50 Fe11 128.9(8) . .
C91 O51 Fe11 129.3(8) . .
C91 O52 Fe10 130.0(8) . .
C96 O53 Fe12 122.4(8) . .
C96 O54 Fe7 121.1(8) . 2_565
C96 O54 Sm3 127.4(7) . 2_565
Fe7 O54 Sm3 99.6(3) 2_565 2_565
C101 O55 Fe11 134.9(8) . .
C101 O56 Sm4 144.1(7) . .
C106 O57 Fe12 122.1(7) . .
C106 O58 Fe8 123.9(7) . 2_565
C106 O58 Sm4 125.4(7) . .
Fe8 O58 Sm4 99.9(3) 2_565 .
C111 O59 Sm4 133.7(8) . .
C111 O60 Sm3 148.5(9) . .
C116 O61 Sm4 164.6(10) . .
C116 O62 Sm3 112.5(8) . .
O9 C1 O8 124.0(12) . .
O9 C1 C2 117.5(12) . .
O8 C1 C2 118.5(12) . .
C3 C2 C5 112.5(14) . .
C3 C2 C1 124.4(14) . .
C5 C2 C1 122.8(13) . .
C2 C3 C4 115.2(14) . .
C3 C4 S1 102.6(9) . .
C2 C5 S1 110.6(13) . .
O11 C6 O10 125.0(12) . .
O11 C6 C7 120.1(12) . .
O10 C6 C7 114.9(11) . .
C8 C7 C10 109.5(13) . .
C8 C7 C6 125.5(12) . .
C10 C7 C6 125.0(13) . .
C7 C8 C9 110.6(13) . .
S2 C9 C8 112.0(9) . .
C7 C10 S2 109.5(12) . .
O13 C11 O12 124.3(11) . .
O13 C11 C12 118.2(10) . .
O12 C11 C12 117.4(10) . .
C15 C12 C13 111.4(12) . .
C15 C12 C11 125.9(12) . .
C13 C12 C11 122.5(12) . .
C12 C13 C14 115.0(12) . .
C13 C14 S3 103.5(9) . .
C12 C15 S3 113.7(11) . .
O15 C16 O14 125.5(11) . .
O15 C16 C17 118.8(11) . .
O14 C16 C17 115.7(10) . .
C20 C17 C18 112.2(13) . .
C20 C17 C16 122.5(12) . .
C18 C17 C16 125.2(12) . .
C17 C18 C19 113.5(14) . .
C18 C19 S4 106.1(10) . .
C17 C20 S4 112.2(11) . .
O16 C21 O17 121.3(11) . .
O16 C21 C22 119.4(10) . .
O17 C21 C22 119.2(10) . .
C25 C22 C23 114.3(13) . .
C25 C22 C21 122.6(12) . .
C23 C22 C21 123.2(11) . .
C22 C23 C24 111.9(11) . .
C23 C24 S5 107.2(8) . .
C22 C25 S5 110.3(11) . .
O18 C26 O19 122.6(11) . .
O18 C26 C27 118.5(11) . .
O19 C26 C27 118.9(11) . .
C30 C27 C28 111.2(12) . .
C30 C27 C26 122.6(13) . .
C28 C27 C26 126.2(13) . .
C27 C28 C29 110.9(13) . .
S6 C29 C28 106.0(9) . .
C27 C30 S6 109.5(11) . .
O20 C31 O21 123.1(11) . .
O20 C31 C32 117.8(12) . .
O21 C31 C32 119.0(11) . .
C35 C32 C33 112.7(13) . .
C35 C32 C31 124.6(14) . .
C33 C32 C31 122.5(12) . .
C32 C33 C34 111.4(14) . .
C33 C34 S7 109.1(12) . .
C32 C35 S7 111.3(12) . .
O22 C36 O23 126.3(11) . .
O22 C36 C37 119.9(12) . .
O23 C36 C37 113.7(12) . .
C40 C37 C38 110.9(15) . .
C40 C37 C36 125.9(15) . .
C38 C37 C36 123.1(14) . .
C39 C38 C37 112.4(17) . .
C38 C39 S8 112.2(16) . .
C37 C40 S8 112.3(14) . .
O25 C41 O24 125.0(12) . .
O25 C41 C42 118.7(13) . .
O24 C41 C42 116.3(12) . .
C45 C42 C43 111.2(14) . .
C45 C42 C41 124.7(14) . .
C43 C42 C41 124.1(15) . .
C42 C43 C44 113.3(15) . .
C43 C44 S9 102.7(10) . .
C42 C45 S9 115.3(13) . .
O27 C46 O26 125.1(11) . .
O27 C46 C47 117.3(11) . .
O26 C46 C47 117.6(11) . .
C50 C47 C48 110.9(12) . .
C50 C47 C46 124.1(12) . .
C48 C47 C46 125.1(12) . .
C47 C48 C49 111.8(12) . .
C48 C49 S10 102.8(8) . .
C47 C50 S10 114.8(11) . .
O28 C51 O29 134(3) . .
O28 C51 C52 111(3) . .
O29 C51 C52 114(2) . .
C53 C52 C51 112(2) . .
C53 C52 C55 106(3) . .
C51 C52 C55 142(3) . .
C52 C53 C54 133(4) . .
C53 C54 S11 95(3) . .
C52 C55 S11 93(3) . .
O30 C56 O31 144(2) . .
O30 C56 C57 111(2) . .
O31 C56 C57 105(2) . .
C56 C57 C58 119(2) . .
C56 C57 C60 127(2) . .
C58 C57 C60 114(2) . .
C57 C58 C59 116(3) . .
C58 C59 S12 99(2) . .
C57 C60 S12 99(2) . .
O39 C61 O40 123.6(12) . .
O39 C61 C62 119.9(12) . .
O40 C61 C62 116.5(12) . .
C65 C62 C63 111.3(15) . .
C65 C62 C61 123.5(14) . .
C63 C62 C61 125.3(14) . .
C62 C63 C64 111.2(16) . .
C63 C64 S13 110.4(13) . .
C62 C65 S13 112.7(13) . .
O41 C66 O42 126.6(12) . .
O41 C66 C67 118.0(12) . .
O42 C66 C67 115.4(11) . .
C70 C67 C68 109.5(14) . .
C70 C67 C66 125.4(13) . .
C68 C67 C66 125.2(14) . .
C67 C68 C69 116.1(15) . .
C68 C69 S14 98.4(9) . .
C67 C70 S14 116.3(12) . .
O44 C71 O43 121.9(11) . .
O44 C71 C72 119.3(11) . .
O43 C71 C72 118.8(11) . .
C75 C72 C73 111.6(15) . .
C75 C72 C71 123.5(14) . .
C73 C72 C71 124.9(14) . .
C72 C73 C74 115.7(16) . .
C73 C74 S15 102.0(12) . .
C72 C75 S15 113.8(13) . .
O45 C76 O46 124.2(11) . .
O45 C76 C77 117.4(11) . .
O46 C76 C77 118.4(11) . .
C80 C77 C78 112.5(15) . .
C80 C77 C76 124.3(14) . .
C78 C77 C76 123.1(14) . .
C77 C78 C79 110.7(14) . .
S16 C79 C78 106.3(11) . .
C77 C80 S16 105.2(12) . .
O48 C81 O47 124.2(11) . .
O48 C81 C82 118.7(11) . .
O47 C81 C82 117.1(11) . .
C85 C82 C83 113.1(14) . .
C85 C82 C81 123.8(13) . .
C83 C82 C81 123.1(14) . .
C82 C83 C84 107.3(14) . .
S17 C84 C83 107.5(11) . .
C82 C85 S17 109.7(13) . .
O49 C86 O50 124.2(12) . .
O49 C86 C87 117.4(12) . .
O50 C86 C87 118.3(12) . .
C88 C87 C90 110.9(16) . .
C88 C87 C86 127.2(15) . .
C90 C87 C86 121.8(14) . .
C87 C88 C89 117.6(17) . .
C88 C89 S18 99.3(12) . .
C87 C90 S18 110.0(14) . .
O51 C91 O52 125.1(12) . .
O51 C91 C92 119.2(11) . .
O52 C91 C92 115.7(11) . .
C95 C92 C93 111.6(14) . .
C95 C92 C91 123.5(14) . .
C93 C92 C91 124.9(13) . .
C92 C93 C94 114.9(15) . .
C93 C94 S19 106.8(14) . .
C92 C95 S19 111.4(14) . .
O53 C96 O54 123.3(12) . .
O53 C96 C97 119.7(12) . .
O54 C96 C97 117.0(11) . .
C100 C97 C98 113.0(15) . .
C100 C97 C96 122.8(14) . .
C98 C97 C96 124.1(13) . .
C97 C98 C99 112.2(13) . .
C98 C99 S20 103.7(10) . .
C97 C100 S20 109.7(14) . .
O56 C101 O55 122.7(10) . .
O56 C101 C102 120.3(10) . .
O55 C101 C102 117.0(10) . .
C105 C102 C103 112.8(12) . .
C105 C102 C101 122.8(11) . .
C103 C102 C101 124.4(12) . .
C102 C103 C104 112.2(12) . .
C103 C104 S21 108.4(10) . .
C102 C105 S21 110.4(11) . .
O57 C106 O58 121.9(11) . .
O57 C106 C107 120.2(11) . .
O58 C106 C107 117.8(11) . .
C110 C107 C108 111.0(14) . .
C110 C107 C106 123.4(13) . .
C108 C107 C106 125.5(14) . .
C107 C108 C109 113.0(16) . .
C108 C109 S22 105.1(12) . .
C107 C110 S22 111.8(12) . .
O60 C111 O59 127.0(13) . .
O60 C111 C112 115.6(12) . .
O59 C111 C112 117.4(12) . .
C115 C112 C113 110.0(15) . .
C115 C112 C111 124.5(14) . .
C113 C112 C111 125.1(14) . .
C112 C113 C114 112.3(15) . .
C113 C114 S23 107.7(13) . .
C112 C115 S23 110.1(13) . .
C117 C116 O61 122.1(13) . .
C117 C116 O62 122.3(12) . .
O61 C116 O62 115.6(12) . .
N1 C121 C122 169(4) . .
N2 C123 C124 173(4) . .
N3 C125 C125 176(7) . 2_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O9 2.373(9) .
Sm1 O11 2.400(9) .
Sm1 O31 2.40(2) .
Sm1 O29 2.440(16) .
Sm1 O17 2.451(8) 2_666
Sm1 O21 2.459(8) 2_666
Sm1 O1 2.460(7) .
Sm1 O5 2.596(7) 2_666
Sm1 Fe2 3.4873(17) 2_666
Sm2 O27 2.367(8) .
Sm2 O25 2.381(8) .
Sm2 O1 2.439(7) .
Sm2 O12 2.458(8) 2_666
Sm2 O30 2.466(17) .
Sm2 O19 2.470(8) .
Sm2 O28 2.49(3) .
Sm2 O4 2.528(7) .
Sm2 Fe2 3.4773(16) 2_666
Sm3 O60 2.357(8) .
Sm3 O41 2.364(8) .
Sm3 O39 2.406(9) .
Sm3 O47 2.424(9) 2_565
Sm3 O32 2.459(7) .
Sm3 O54 2.476(9) 2_565
Sm3 O62 2.541(10) .
Sm3 O36 2.558(8) 2_565
Sm3 Fe8 3.4665(18) 2_565
Sm4 O56 2.355(7) .
Sm4 O49 2.357(8) .
Sm4 O59 2.376(8) .
Sm4 O58 2.432(8) .
Sm4 O43 2.434(8) .
Sm4 O32 2.441(7) .
Sm4 O35 2.512(8) .
Sm4 O61 2.568(11) .
Sm4 Fe8 3.4629(17) 2_565
Fe1 O2 1.918(7) .
Fe1 O3 1.922(7) .
Fe1 O1 1.945(8) .
Fe1 O14 2.075(8) .
Fe1 O19 2.097(7) .
Fe1 O21 2.109(8) 2_666
Fe2 O2 1.907(8) .
Fe2 O3 1.928(7) .
Fe2 O1 1.944(8) 2_666
Fe2 O17 2.080(8) .
Fe2 O12 2.086(7) .
Fe2 O15 2.094(8) .
Fe2 Sm2 3.4773(16) 2_666
Fe2 Sm1 3.4873(17) 2_666
Fe3 O3 1.822(7) .
Fe3 O4 2.050(8) .
Fe3 O5 2.064(8) .
Fe3 O16 2.068(9) .
Fe3 O18 2.068(8) .
Fe3 O6 2.105(8) .
Fe4 O8 1.955(9) 2_666
Fe4 O5 1.963(8) .
Fe4 O10 1.970(9) 2_666
Fe4 O23 2.043(8) .
Fe4 O7 2.093(8) .
Fe4 O6 2.103(8) .
Fe5 O2 1.842(7) 2_666
Fe5 O5 2.044(8) .
Fe5 O4 2.060(7) .
Fe5 O20 2.067(8) .
Fe5 O7 2.074(7) .
Fe5 O13 2.081(8) 2_666
Fe6 O4 1.969(7) .
Fe6 O24 1.972(9) .
Fe6 O26 1.976(9) .
Fe6 O22 2.062(8) .
Fe6 O7 2.075(8) .
Fe6 O6 2.106(8) .
Fe7 O33 1.917(7) .
Fe7 O34 1.938(7) .
Fe7 O32 1.940(8) .
Fe7 O45 2.082(9) .
Fe7 O43 2.087(7) .
Fe7 O54 2.087(8) 2_565
Fe8 O33 1.923(8) .
Fe8 O34 1.924(7) .
Fe8 O32 1.952(8) 2_565
Fe8 O46 2.077(9) .
Fe8 O58 2.084(7) 2_565
Fe8 O47 2.085(8) .
Fe8 Sm4 3.4629(17) 2_565
Fe8 Sm3 3.4665(18) 2_565
Fe9 O34 1.830(7) .
Fe9 O36 2.037(8) .
Fe9 O35 2.060(8) .
Fe9 O44 2.080(9) .
Fe9 O37 2.080(8) .
Fe9 O48 2.086(9) .
Fe10 O40 1.957(10) 2_565
Fe10 O42 1.970(10) 2_565
Fe10 O36 1.973(7) .
Fe10 O52 2.044(8) .
Fe10 O37 2.074(9) .
Fe10 O38 2.095(8) .
Fe11 O50 1.960(9) .
Fe11 O55 1.961(9) .
Fe11 O35 1.979(7) .
Fe11 O51 2.038(8) .
Fe11 O37 2.071(8) .
Fe11 O38 2.098(8) .
Fe12 O33 1.829(7) 2_565
Fe12 O35 2.056(8) .
Fe12 O36 2.067(8) .
Fe12 O53 2.078(8) .
Fe12 O38 2.083(7) .
Fe12 O57 2.090(8) .
S1 C5 1.671(17) .
S1 C4 1.686(15) .
S2 C9 1.450(16) .
S2 C10 1.723(17) .
S3 C15 1.657(15) .
S3 C14 1.753(11) .
S4 C20 1.666(15) .
S4 C19 1.695(16) .
S5 C24 1.675(13) .
S5 C25 1.697(16) .
S6 C29 1.489(14) .
S6 C30 1.690(16) .
S7 C34 1.65(2) .
S7 C35 1.698(16) .
S8 C39 1.64(2) .
S8 C40 1.734(19) .
S9 C45 1.637(17) .
S9 C44 1.735(15) .
S10 C50 1.612(16) .
S10 C49 1.642(11) .
S11 C54 1.58(5) .
S11 C55 1.82(5) .
S12 C59 1.65(3) .
S12 C60 1.738(19) .
S13 C64 1.634(18) .
S13 C65 1.690(18) .
S14 C70 1.564(17) .
S14 C69 1.784(13) .
S15 C75 1.641(19) .
S15 C74 1.786(16) .
S16 C79 1.360(13) .
S16 C80 1.749(18) .
S17 C84 1.477(16) .
S17 C85 1.671(19) .
S18 C90 1.64(2) .
S18 C89 1.721(18) .
S19 C94 1.69(2) .
S19 C95 1.70(2) .
S20 C99 1.597(15) .
S20 C100 1.67(2) .
S21 C104 1.647(14) .
S21 C105 1.705(15) .
S22 C109 1.638(16) .
S22 C110 1.655(17) .
S23 C114 1.569(18) .
S23 C115 1.675(19) .
O1 Fe2 1.944(8) 2_666
O2 Fe5 1.842(7) 2_666
O5 Sm1 2.596(7) 2_666
O8 C1 1.265(16) .
O8 Fe4 1.955(9) 2_666
O9 C1 1.257(16) .
O10 C6 1.268(15) .
O10 Fe4 1.970(9) 2_666
O11 C6 1.227(15) .
O12 C11 1.298(14) .
O12 Sm2 2.458(8) 2_666
O13 C11 1.241(14) .
O13 Fe5 2.081(8) 2_666
O14 C16 1.270(14) .
O15 C16 1.244(13) .
O16 C21 1.257(14) .
O17 C21 1.316(13) .
O17 Sm1 2.451(8) 2_666
O18 C26 1.259(14) .
O19 C26 1.277(14) .
O20 C31 1.254(14) .
O21 C31 1.288(15) .
O21 Fe1 2.109(8) 2_666
O21 Sm1 2.459(8) 2_666
O22 C36 1.264(16) .
O23 C36 1.281(16) .
O24 C41 1.277(17) .
O25 C41 1.264(16) .
O26 C46 1.264(14) .
O27 C46 1.240(14) .
O28 C51 1.11(3) .
O29 C51 1.21(3) .
O30 C56 1.25(3) .
O31 C56 1.28(3) .
O32 Fe8 1.952(8) 2_565
O33 Fe12 1.829(7) 2_565
O36 Sm3 2.558(8) 2_565
O39 C61 1.235(16) .
O40 C61 1.292(16) .
O40 Fe10 1.957(10) 2_565
O41 C66 1.229(14) .
O42 C66 1.261(15) .
O42 Fe10 1.970(10) 2_565
O43 C71 1.296(14) .
O44 C71 1.260(15) .
O45 C76 1.255(14) .
O46 C76 1.294(15) .
O47 C81 1.320(15) .
O47 Sm3 2.424(9) 2_565
O48 C81 1.240(14) .
O49 C86 1.260(15) .
O50 C86 1.269(16) .
O51 C91 1.273(15) .
O52 C91 1.286(15) .
O53 C96 1.241(15) .
O54 C96 1.307(15) .
O54 Fe7 2.087(8) 2_565
O54 Sm3 2.476(9) 2_565
O55 C101 1.274(14) .
O56 C101 1.270(13) .
O57 C106 1.259(14) .
O58 C106 1.302(14) .
O58 Fe8 2.084(7) 2_565
O59 C111 1.254(15) .
O60 C111 1.245(16) .
O61 C116 1.245(15) .
O62 C116 1.247(14) .
C1 C2 1.469(19) .
C2 C3 1.36(2) .
C2 C5 1.40(2) .
C3 C4 1.546(18) .
C6 C7 1.480(18) .
C7 C8 1.40(2) .
C7 C10 1.400(19) .
C8 C9 1.521(19) .
C11 C12 1.473(17) .
C12 C15 1.354(18) .
C12 C13 1.413(18) .
C13 C14 1.483(18) .
C16 C17 1.487(17) .
C17 C20 1.37(2) .
C17 C18 1.382(19) .
C18 C19 1.48(2) .
C21 C22 1.455(17) .
C22 C25 1.379(18) .
C22 C23 1.380(18) .
C23 C24 1.497(18) .
C26 C27 1.460(17) .
C27 C30 1.38(2) .
C27 C28 1.40(2) .
C28 C29 1.603(18) .
C31 C32 1.460(17) .
C32 C35 1.35(2) .
C32 C33 1.42(2) .
C33 C34 1.46(2) .
C36 C37 1.457(18) .
C37 C40 1.32(2) .
C37 C38 1.44(2) .
C38 C39 1.37(2) .
C41 C42 1.457(18) .
C42 C45 1.36(2) .
C42 C43 1.42(2) .
C43 C44 1.557(19) .
C46 C47 1.504(17) .
C47 C50 1.349(19) .
C47 C48 1.41(2) .
C48 C49 1.595(18) .
C51 C52 1.58(3) .
C52 C53 1.36(3) .
C52 C55 1.63(5) .
C53 C54 1.38(5) .
C56 C57 1.47(3) .
C57 C58 1.50(4) .
C57 C60 1.54(5) .
C58 C59 1.57(4) .
C61 C62 1.462(19) .
C62 C65 1.36(2) .
C62 C63 1.42(2) .
C63 C64 1.45(2) .
C66 C67 1.469(19) .
C67 C70 1.384(19) .
C67 C68 1.40(2) .
C68 C69 1.58(2) .
C71 C72 1.450(19) .
C72 C75 1.36(2) .
C72 C73 1.41(2) .
C73 C74 1.49(2) .
C76 C77 1.467(19) .
C77 C80 1.36(2) .
C77 C78 1.38(2) .
C78 C79 1.61(2) .
C81 C82 1.476(19) .
C82 C85 1.39(2) .
C82 C83 1.40(2) .
C83 C84 1.65(2) .
C86 C87 1.46(2) .
C87 C88 1.37(2) .
C87 C90 1.42(2) .
C88 C89 1.54(3) .
C91 C92 1.457(18) .
C92 C95 1.36(2) .
C92 C93 1.41(2) .
C93 C94 1.43(2) .
C96 C97 1.476(19) .
C97 C100 1.36(2) .
C97 C98 1.40(2) .
C98 C99 1.56(2) .
C101 C102 1.457(16) .
C102 C105 1.369(18) .
C102 C103 1.407(19) .
C103 C104 1.468(19) .
C106 C107 1.460(18) .
C107 C110 1.39(2) .
C107 C108 1.40(2) .
C108 C109 1.54(2) .
C111 C112 1.50(2) .
C112 C115 1.39(2) .
C112 C113 1.44(2) .
C113 C114 1.49(2) .
C116 C117 1.203(17) .
C121 N1 1.11(4) .
C121 C122 1.52(5) .
C123 N2 1.13(4) .
C123 C124 1.70(6) .
C125 N3 0.99(5) .
C125 C125 1.76(8) 2_776
