#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:13:39 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/50/4345066.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_4345066
loop_
_publ_author_name
'Botezat, Olga'
'van Leusen, Jan'
'Kravtsov, Victor Ch'
'Kögerler, Paul'
'Baca, Svetlana G.'
_publ_section_title
;
 Ultralarge 3d/4f Coordination Wheels: From Carboxylate/Amino
 Alcohol-Supported {Fe4Ln2} to {Fe18Ln6} Rings.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1814
_journal_page_last               1822
_journal_paper_doi               10.1021/acs.inorgchem.6b02100
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C212 H503 Fe18 N45 O134 Sm6'
_chemical_formula_weight         7734.96
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   37.438(6)
_cell_length_b                   37.438(6)
_cell_length_c                   25.744(4)
_cell_measurement_reflns_used    8006
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.08
_cell_measurement_theta_min      2.18
_cell_volume                     31249(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1322
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            110848
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.020
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             12006
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.745
_exptl_transmission_factor_min   0.543
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         12210
_refine_ls_number_restraints     453
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0966P)²+377.9984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8115
_reflns_number_total             12210
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02100_si_015.cif
_cod_data_source_block           O403Asb
_cod_depositor_comments
'Adding full bibliography for 4345065--4345072.cif.'
_cod_original_cell_volume        31249(11)
_cod_database_code               4345066
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.840
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.55213(2) 1.02669(2) 0.17148(2) 0.02711(14) Uani 1 1 d . U . . .
Fe1 Fe 0.45922(3) 1.00767(3) 0.22120(4) 0.0273(3) Uani 1 1 d . U . . .
Fe2 Fe 0.36767(3) 0.95385(3) 0.17925(4) 0.0286(3) Uani 1 1 d . U . . .
Fe3 Fe 0.27851(3) 0.88332(3) 0.21742(4) 0.0281(3) Uani 1 1 d . U . . .
C1 C 0.5273(3) 1.0956(3) 0.2276(3) 0.040(2) Uani 1 1 d D U . . .
C2 C 0.5409(3) 1.1400(3) 0.2414(4) 0.059(3) Uani 1 1 d D U . . .
H2 H 0.5410 1.1411 0.2802 0.071 Uiso 0.43(2) 1 calc R U P A 1
H2A H 0.5716 1.1560 0.2383 0.071 Uiso 0.57(2) 1 calc R U P A 2
C3 C 0.5098(9) 1.1512(8) 0.2247(16) 0.106(9) Uani 0.43(2) 1 d D U P A 1
H3A H 0.4833 1.1327 0.2415 0.160 Uiso 0.43(2) 1 calc R U P A 1
H3B H 0.5065 1.1484 0.1869 0.160 Uiso 0.43(2) 1 calc R U P A 1
H3C H 0.5190 1.1797 0.2346 0.160 Uiso 0.43(2) 1 calc R U P A 1
C4 C 0.5833(6) 1.1688(6) 0.2256(12) 0.084(10) Uani 0.43(2) 1 d D U P A 1
H4A H 0.5858 1.1674 0.1878 0.126 Uiso 0.43(2) 1 calc R U P A 1
H4B H 0.6021 1.1614 0.2428 0.126 Uiso 0.43(2) 1 calc R U P A 1
H4C H 0.5905 1.1969 0.2355 0.126 Uiso 0.43(2) 1 calc R U P A 1
C3A C 0.5242(10) 1.1575(7) 0.2024(10) 0.106(9) Uani 0.57(2) 1 d D U P A 2
H3A1 H 0.5290 1.1844 0.2146 0.160 Uiso 0.57(2) 1 calc R U P A 2
H3A2 H 0.4945 1.1387 0.1981 0.160 Uiso 0.57(2) 1 calc R U P A 2
H3A3 H 0.5382 1.1609 0.1691 0.160 Uiso 0.57(2) 1 calc R U P A 2
C4A C 0.5307(8) 1.1440(6) 0.2955(7) 0.094(8) Uani 0.57(2) 1 d D U P A 2
H4A1 H 0.5399 1.1730 0.3031 0.141 Uiso 0.57(2) 1 calc R U P A 2
H4A2 H 0.5447 1.1342 0.3190 0.141 Uiso 0.57(2) 1 calc R U P A 2
H4A3 H 0.5008 1.1274 0.3006 0.141 Uiso 0.57(2) 1 calc R U P A 2
C5 C 0.6337(3) 1.0825(4) 0.2532(4) 0.057(3) Uani 1 1 d . U . . .
C6 C 0.6432(4) 1.0947(5) 0.3087(5) 0.084(4) Uani 1 1 d . U . . .
H6 H 0.6736 1.1137 0.3124 0.101 Uiso 1 1 calc R U . . .
C7 C 0.6307(4) 1.0581(5) 0.3419(5) 0.103(5) Uani 1 1 d . U . . .
H7A H 0.6007 1.0400 0.3399 0.154 Uiso 1 1 calc R U . . .
H7B H 0.6387 1.0669 0.3779 0.154 Uiso 1 1 calc R U . . .
H7C H 0.6443 1.0431 0.3297 0.154 Uiso 1 1 calc R U . . .
C8 C 0.6212(5) 1.1172(6) 0.3251(6) 0.128(6) Uani 1 1 d . U . . .
H8A H 0.5913 1.0986 0.3225 0.192 Uiso 1 1 calc R U . . .
H8B H 0.6295 1.1411 0.3025 0.192 Uiso 1 1 calc R U . . .
H8C H 0.6285 1.1265 0.3611 0.192 Uiso 1 1 calc R U . . .
C9 C 0.5859(3) 1.1019(3) 0.0773(4) 0.063(3) Uani 1 1 d . U . . .
H9A H 0.5892 1.1078 0.0396 0.075 Uiso 1 1 calc R U . . .
H9B H 0.5814 1.1232 0.0938 0.075 Uiso 1 1 calc R U . . .
C10 C 0.6220(4) 1.1070(4) 0.0952(6) 0.100(4) Uani 1 1 d . U . . .
H10A H 0.6389 1.1358 0.1076 0.120 Uiso 1 1 calc R U . . .
H10B H 0.6370 1.1033 0.0659 0.120 Uiso 1 1 calc R U . . .
C11 C 0.5403(3) 1.0340(3) 0.0400(3) 0.041(2) Uani 1 1 d . U . . .
H11A H 0.5496 1.0502 0.0075 0.049 Uiso 1 1 calc R U . . .
H11B H 0.5102 1.0148 0.0372 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5621(3) 1.0092(3) 0.0460(3) 0.0343(18) Uani 1 1 d . U . . .
H12A H 0.5521 0.9874 0.0191 0.041 Uiso 1 1 calc R U . . .
H12B H 0.5921 1.0275 0.0410 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5128(3) 1.0688(3) 0.0896(3) 0.042(2) Uani 1 1 d . U . . .
H13A H 0.5065 1.0761 0.0552 0.051 Uiso 1 1 calc R U . . .
H13B H 0.5202 1.0923 0.1133 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4748(3) 1.0314(3) 0.1101(3) 0.044(2) Uani 1 1 d . U . . .
H14A H 0.4542 1.0393 0.1205 0.052 Uiso 1 1 calc R U . . .
H14B H 0.4625 1.0104 0.0822 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4769(3) 0.9843(3) 0.3280(3) 0.040(2) Uani 1 1 d . U . . .
H15A H 0.4822 0.9933 0.3647 0.048 Uiso 1 1 calc R U . . .
H15B H 0.4684 0.9547 0.3265 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5152(3) 1.0089(3) 0.2965(3) 0.0389(19) Uani 1 1 d . U . . .
H16A H 0.5269 1.0387 0.3036 0.047 Uiso 1 1 calc R U . . .
H16B H 0.5361 1.0012 0.3061 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4034(2) 0.9512(3) 0.3051(3) 0.0373(19) Uani 1 1 d . U . . .
H17A H 0.3804 0.9568 0.3007 0.045 Uiso 1 1 calc R U . . .
H17B H 0.3992 0.9362 0.3382 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4038(2) 0.9253(2) 0.2606(3) 0.0329(18) Uani 1 1 d . U . . .
H18A H 0.4246 0.9168 0.2672 0.039 Uiso 1 1 calc R U . . .
H18B H 0.3764 0.9000 0.2576 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4388(3) 1.0228(3) 0.3346(3) 0.040(2) Uani 1 1 d . U . . .
H19A H 0.4226 1.0311 0.3125 0.048 Uiso 1 1 calc R U . . .
H19B H 0.4667 1.0473 0.3385 0.048 Uiso 1 1 calc R U . . .
C20 C 0.4189(3) 1.0116(3) 0.3878(4) 0.052(2) Uani 1 1 d . U . . .
H20A H 0.4143 1.0342 0.3996 0.063 Uiso 1 1 calc R U . . .
H20B H 0.3914 0.9865 0.3842 0.063 Uiso 1 1 calc R U . . .
C21 C 0.3791(2) 1.0364(2) 0.1415(3) 0.0331(18) Uani 1 1 d . U . . .
H21A H 0.3687 1.0559 0.1380 0.040 Uiso 1 1 calc R U . . .
H21B H 0.3967 1.0399 0.1109 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4047(3) 1.0458(2) 0.1911(3) 0.0351(18) Uani 1 1 d . U . . .
H22A H 0.4321 1.0706 0.1858 0.042 Uiso 1 1 calc R U . . .
H22B H 0.3907 1.0516 0.2198 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3088(2) 0.9893(3) 0.1746(3) 0.0350(18) Uani 1 1 d . U . . .
H23A H 0.2824 0.9686 0.1586 0.042 Uiso 1 1 calc R U . . .
H23B H 0.3094 1.0161 0.1754 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3118(3) 0.9761(2) 0.2299(3) 0.0357(18) Uani 1 1 d . U . . .
H24A H 0.3338 0.9997 0.2492 0.043 Uiso 1 1 calc R U . . .
H24B H 0.2854 0.9667 0.2484 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3317(3) 0.9757(3) 0.0905(3) 0.0353(18) Uani 1 1 d . U . . .
H25A H 0.3283 0.9951 0.0677 0.042 Uiso 1 1 calc R U . . .
H25B H 0.3050 0.9495 0.0920 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3648(2) 0.9677(3) 0.0687(3) 0.0354(18) Uani 1 1 d . U . . .
H26A H 0.3535 0.9484 0.0389 0.042 Uiso 1 1 calc R U . . .
H26B H 0.3883 0.9939 0.0561 0.042 Uiso 1 1 calc R U . . .
C27 C 0.3040(2) 0.8211(2) 0.1895(3) 0.0347(18) Uani 1 1 d . U . . .
H27A H 0.3021 0.7975 0.1698 0.042 Uiso 1 1 calc R U . . .
H27B H 0.3114 0.8189 0.2258 0.042 Uiso 1 1 calc R U . . .
C28 C 0.3373(2) 0.8610(2) 0.1660(3) 0.0363(19) Uani 1 1 d . U . . .
H28A H 0.3649 0.8657 0.1754 0.044 Uiso 1 1 calc R U . . .
H28B H 0.3349 0.8600 0.1276 0.044 Uiso 1 1 calc R U . . .
C29 C 0.2475(3) 0.8164(2) 0.1341(3) 0.0352(18) Uani 1 1 d . U . . .
H29A H 0.2170 0.7999 0.1342 0.042 Uiso 1 1 calc R U . . .
H29B H 0.2579 0.8020 0.1120 0.042 Uiso 1 1 calc R U . . .
C30 C 0.2608(3) 0.8584(2) 0.1114(3) 0.0334(18) Uani 1 1 d . U . . .
H30A H 0.2906 0.8727 0.1031 0.040 Uiso 1 1 calc R U . . .
H30B H 0.2453 0.8556 0.0791 0.040 Uiso 1 1 calc R U . . .
C31 C 0.2338(2) 0.7822(2) 0.2191(3) 0.0340(18) Uani 1 1 d . U . . .
H31A H 0.2478 0.7812 0.2512 0.041 Uiso 1 1 calc R U . . .
H31B H 0.2266 0.7572 0.1986 0.041 Uiso 1 1 calc R U . . .
C32 C 0.1948(2) 0.7818(2) 0.2338(3) 0.0351(18) Uani 1 1 d . U . . .
H32A H 0.2013 0.8066 0.2546 0.042 Uiso 1 1 calc R U . . .
H32B H 0.1798 0.7819 0.2021 0.042 Uiso 1 1 calc R U . . .
N1 N 0.54853(19) 1.06231(19) 0.0844(2) 0.0309(14) Uani 1 1 d . U . . .
N2 N 0.44309(19) 0.9906(2) 0.3067(2) 0.0305(14) Uani 1 1 d . U . . .
N3 N 0.34386(19) 0.99338(19) 0.1432(2) 0.0305(14) Uani 1 1 d . U . . .
N4 N 0.26302(19) 0.81917(18) 0.1884(2) 0.0294(14) Uani 1 1 d . U . . .
N5 N 0.2843(2) 0.8620(2) 0.2878(3) 0.0379(16) Uani 1 1 d . U . . .
N6 N 0.3000(2) 0.8819(2) 0.3265(3) 0.0377(16) Uani 1 1 d . U . . .
N7 N 0.3140(2) 0.8996(3) 0.3640(3) 0.058(2) Uani 1 1 d . U . . .
O1 O 0.55249(17) 1.08802(17) 0.2058(2) 0.0400(14) Uani 1 1 d . U . . .
O2 O 0.48954(16) 1.06896(16) 0.2383(2) 0.0341(12) Uani 1 1 d . U . . .
O3 O 0.60253(17) 1.04934(19) 0.2398(2) 0.0424(14) Uani 1 1 d . U . . .
O4 O 0.6587(2) 1.1084(3) 0.2213(4) 0.080(2) Uani 1 1 d . U . . .
O5 O 0.61909(18) 1.08004(19) 0.1361(2) 0.0502(16) Uani 1 1 d . U . . .
H5 H 0.6359 1.0967 0.1660 0.075 Uiso 1 1 d R U . . .
O6 O 0.55460(16) 0.99104(15) 0.09567(18) 0.0289(11) Uani 1 1 d . U . . .
O7 O 0.48451(15) 1.01433(16) 0.15333(18) 0.0290(11) Uani 1 1 d . U . . .
O8 O 0.50560(15) 1.00098(16) 0.24293(19) 0.0313(12) Uani 1 1 d . U . . .
O9 O 0.41333(15) 0.94808(15) 0.21341(19) 0.0290(11) Uani 1 1 d . U . . .
O10 O 0.4406(3) 1.0044(3) 0.4265(3) 0.095(3) Uani 1 1 d . U . . .
H10 H 0.4620 1.0269 0.4331 0.114 Uiso 1 1 d R U . . .
O11 O 0.40953(15) 1.01188(15) 0.20418(19) 0.0299(12) Uani 1 1 d . U . . .
O12 O 0.32067(16) 0.94391(16) 0.22753(19) 0.0316(12) Uani 1 1 d . U . . .
O13 O 0.37844(16) 0.95060(17) 0.1074(2) 0.0345(12) Uani 1 1 d . U . . .
O14 O 0.33153(15) 0.89303(16) 0.1862(2) 0.0324(12) Uani 1 1 d . U . . .
O15 O 0.25257(15) 0.88109(15) 0.14905(19) 0.0298(12) Uani 1 1 d . U . . .
O16 O 0.16954(17) 0.74511(16) 0.2637(2) 0.0365(13) Uani 1 1 d . U . . .
H16 H 0.1451 0.7340 0.2529 0.044 Uiso 1 1 d R U . . .
O1M O 0.1997(4) 0.6967(3) 0.2980(4) 0.107(3) Uani 1 1 d . U . . .
H1M H 0.1911 0.7093 0.2795 0.160 Uiso 1 1 d R U . . .
C1M C 0.1689(7) 0.6628(7) 0.3137(8) 0.154(8) Uani 1 1 d . U . . .
H1M1 H 0.1740 0.6574 0.3494 0.232 Uiso 1 1 d R U . . .
H1M2 H 0.1655 0.6402 0.2911 0.232 Uiso 1 1 d R U . . .
H1M3 H 0.1438 0.6648 0.3127 0.232 Uiso 1 1 d R U . . .
N1A N 0.5659(7) 0.9419(8) 0.3681(8) 0.096(7) Uani 0.5 1 d D U P B 1
C1A C 0.5441(8) 0.9389(8) 0.3998(10) 0.077(7) Uani 0.5 1 d D U P B 1
C2A C 0.5187(13) 0.9246(15) 0.4472(14) 0.178(18) Uani 0.5 1 d D U P B 1
H2A1 H 0.4890 0.9079 0.4409 0.268 Uiso 0.5 1 d R U P B 1
H2A2 H 0.5247 0.9500 0.4655 0.268 Uiso 0.5 1 d R U P B 1
H2A3 H 0.5277 0.9088 0.4685 0.268 Uiso 0.5 1 d R U P B 1
O2M O 0.3826(6) 0.8002(7) 0.2365(10) 0.113(7) Uani 0.5 1 d D U P C 1
H2M H 0.4054 0.8047 0.2484 0.170 Uiso 0.5 1 d R U P C 1
C2M C 0.3762(13) 0.7849(12) 0.1896(13) 0.147(14) Uani 0.5 1 d D U P C 1
H2M1 H 0.3977 0.8039 0.1657 0.220 Uiso 0.5 1 d R U P C 1
H2M2 H 0.3491 0.7786 0.1764 0.220 Uiso 0.5 1 d R U P C 1
H2M3 H 0.3773 0.7594 0.1924 0.220 Uiso 0.5 1 d R U P C 1
O3M O 0.4166(7) 0.1653(7) 0.1012(9) 0.122(7) Uani 0.5 1 d D U P D 1
H3M H 0.3984 0.1652 0.1204 0.182 Uiso 0.5 1 d R U P D 1
C3M C 0.4429(9) 0.1585(9) 0.1280(12) 0.103(9) Uani 0.5 1 d D U P D 1
H3M1 H 0.4708 0.1825 0.1285 0.154 Uiso 0.5 1 d R U P D 1
H3M2 H 0.4437 0.1349 0.1127 0.154 Uiso 0.5 1 d R U P D 1
H3M3 H 0.4323 0.1517 0.1636 0.154 Uiso 0.5 1 d R U P D 1
O4M O 0.4071(13) 0.5008(12) 0.5600(16) 0.124(7) Uiso 0.3333 1 d D . P E 1
H4M H 0.3894 0.4871 0.5373 0.185 Uiso 0.3333 1 d R U P E 1
C4M C 0.417(2) 0.5400(13) 0.571(3) 0.15(2) Uiso 0.3333 1 d D . P E 1
H4M1 H 0.3994 0.5463 0.5922 0.219 Uiso 0.3333 1 d R U P E 1
H4M2 H 0.4169 0.5485 0.5348 0.219 Uiso 0.3333 1 d R U P E 1
H4M3 H 0.4455 0.5549 0.5841 0.219 Uiso 0.3333 1 d R U P E 1
O3W O 0.5514(11) 0.0293(11) 0.4551(15) 0.164(13) Uiso 0.4106 1 d . . P F 1
O4W O 0.4806(13) 0.6984(14) 0.3598(17) 0.190(16) Uiso 0.392 1 d . . P G 1
O1W O 0.3859(13) 0.5199(13) 0.5676(15) 0.124(7) Uiso 0.3333 1 d . . P H 2
O5W O 0.4602(18) 0.7302(18) 0.359(2) 0.16(2) Uiso 0.2581 1 d . . P I 2
O8W O 0.3622(10) 0.7632(10) 0.1158(13) 0.183(12) Uiso 0.5089 1 d . . P J 2
O9W O 0.3851(14) 0.1548(13) 0.1537(17) 0.173(15) Uiso 0.3751 1 d . . P K 2
O10W O 0.5658(13) -0.0032(13) 0.4694(16) 0.139(14) Uiso 0.3062 1 d . . P L 2
O11W O 0.5203(13) 1.0567(14) 0.4366(16) 0.131(14) Uiso 0.2827 1 d . . P M 2
O12W O 0.4014(14) 0.5068(14) 0.5796(17) 0.124(7) Uiso 0.3333 1 d . . P N 3
O2W O 0.4311(10) 0.8726(10) 0.3696(13) 0.190(12) Uiso 0.5219 1 d . . P . .
O6W O 0.688(2) 1.223(2) 0.130(3) 0.21(3) Uiso 0.2453 1 d . . P . .
O7W O 0.3333 0.6667 0.1667 0.15(6) Uiso 0.1954 6 d S . 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'
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'
Fe Fe 0.3463 0.8444 '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
O15 Sm1 O8 79.44(17) 14_455 .
O15 Sm1 O7 107.80(17) 14_455 .
O8 Sm1 O7 65.23(17) . .
O15 Sm1 O6 62.92(17) 14_455 .
O8 Sm1 O6 129.00(18) . .
O7 Sm1 O6 93.75(17) . .
O15 Sm1 O3 84.24(19) 14_455 .
O8 Sm1 O3 82.16(18) . .
O7 Sm1 O3 141.54(18) . .
O6 Sm1 O3 123.49(18) . .
O15 Sm1 O1 150.73(18) 14_455 .
O8 Sm1 O1 76.15(18) . .
O7 Sm1 O1 76.14(18) . .
O6 Sm1 O1 146.33(18) . .
O3 Sm1 O1 76.7(2) . .
O15 Sm1 O5 113.68(19) 14_455 .
O8 Sm1 O5 148.6(2) . .
O7 Sm1 O5 129.47(18) . .
O6 Sm1 O5 81.0(2) . .
O3 Sm1 O5 71.6(2) . .
O1 Sm1 O5 81.2(2) . .
O15 Sm1 N1 129.68(18) 14_455 .
O8 Sm1 N1 130.31(18) . .
O7 Sm1 N1 67.33(18) . .
O6 Sm1 N1 67.42(18) . .
O3 Sm1 N1 132.2(2) . .
O1 Sm1 N1 79.13(19) . .
O5 Sm1 N1 64.33(19) . .
O15 Sm1 Fe1 101.05(12) 14_455 .
O8 Sm1 Fe1 33.57(12) . .
O7 Sm1 Fe1 33.25(12) . .
O6 Sm1 Fe1 120.44(12) . .
O3 Sm1 Fe1 109.62(14) . .
O1 Sm1 Fe1 65.83(13) . .
O5 Sm1 Fe1 145.04(16) . .
N1 Sm1 Fe1 96.82(13) . .
O7 Fe1 O8 82.3(2) . .
O7 Fe1 O11 101.9(2) . .
O8 Fe1 O11 175.4(2) . .
O7 Fe1 O9 98.2(2) . .
O8 Fe1 O9 101.8(2) . .
O11 Fe1 O9 75.8(2) . .
O7 Fe1 O2 95.1(2) . .
O8 Fe1 O2 93.0(2) . .
O11 Fe1 O2 88.6(2) . .
O9 Fe1 O2 161.3(2) . .
O7 Fe1 N2 160.9(2) . .
O8 Fe1 N2 79.4(2) . .
O11 Fe1 N2 96.2(2) . .
O9 Fe1 N2 80.1(2) . .
O2 Fe1 N2 91.6(2) . .
O7 Fe1 Sm1 42.21(14) . .
O8 Fe1 Sm1 42.29(15) . .
O11 Fe1 Sm1 142.31(15) . .
O9 Fe1 Sm1 113.80(15) . .
O2 Fe1 Sm1 84.87(15) . .
N2 Fe1 Sm1 121.05(16) . .
O13 Fe2 O14 93.4(2) . .
O13 Fe2 O9 101.4(2) . .
O14 Fe2 O9 88.1(2) . .
O13 Fe2 O12 140.5(2) . .
O14 Fe2 O12 72.8(2) . .
O9 Fe2 O12 114.5(2) . .
O13 Fe2 O11 107.3(2) . .
O14 Fe2 O11 155.2(2) . .
O9 Fe2 O11 74.8(2) . .
O12 Fe2 O11 97.8(2) . .
O13 Fe2 N3 79.1(2) . .
O14 Fe2 N3 121.2(2) . .
O9 Fe2 N3 150.8(2) . .
O12 Fe2 N3 77.5(2) . .
O11 Fe2 N3 77.2(2) . .
O6 Fe3 O15 77.8(2) 15 .
O6 Fe3 O14 164.1(2) 15 .
O15 Fe3 O14 94.1(2) . .
O6 Fe3 O12 95.9(2) 15 .
O15 Fe3 O12 104.5(2) . .
O14 Fe3 O12 72.7(2) . .
O6 Fe3 N5 94.6(3) 15 .
O15 Fe3 N5 156.3(2) . .
O14 Fe3 N5 98.0(3) . .
O12 Fe3 N5 98.5(2) . .
O6 Fe3 N4 114.5(2) 15 .
O15 Fe3 N4 78.8(2) . .
O14 Fe3 N4 76.6(2) . .
O12 Fe3 N4 149.2(2) . .
N5 Fe3 N4 84.3(3) . .
O1 C1 O2 125.5(8) . .
O1 C1 C2 118.6(7) . .
O2 C1 C2 115.8(7) . .
C4 C2 C3 115.4(17) . .
C4A C2 C3A 114.0(15) . .
C4 C2 C1 112.7(10) . .
C4A C2 C1 111.7(10) . .
C3 C2 C1 111.1(11) . .
C3A C2 C1 109.8(10) . .
C4 C2 H2 105.6 . .
C3 C2 H2 105.6 . .
C1 C2 H2 105.6 . .
C4A C2 H2A 107.0 . .
C3A C2 H2A 107.0 . .
C1 C2 H2A 107.0 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C3A H3A1 109.5 . .
C2 C3A H3A2 109.5 . .
H3A1 C3A H3A2 109.5 . .
C2 C3A H3A3 109.5 . .
H3A1 C3A H3A3 109.5 . .
H3A2 C3A H3A3 109.5 . .
C2 C4A H4A1 109.5 . .
C2 C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C2 C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
O3 C5 O4 123.2(10) . .
O3 C5 C6 122.0(11) . .
O4 C5 C6 114.7(11) . .
C7 C6 C5 110.6(11) . .
C7 C6 C8 110.3(13) . .
C5 C6 C8 109.3(11) . .
C7 C6 H6 108.8 . .
C5 C6 H6 108.8 . .
C8 C6 H6 108.8 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 N1 119.2(9) . .
C10 C9 H9A 107.5 . .
N1 C9 H9A 107.5 . .
C10 C9 H9B 107.5 . .
N1 C9 H9B 107.5 . .
H9A C9 H9B 107.0 . .
C9 C10 O5 115.8(11) . .
C9 C10 H10A 108.3 . .
O5 C10 H10A 108.3 . .
C9 C10 H10B 108.3 . .
O5 C10 H10B 108.3 . .
H10A C10 H10B 107.4 . .
N1 C11 C12 112.1(7) . .
N1 C11 H11A 109.2 . .
C12 C11 H11A 109.2 . .
N1 C11 H11B 109.2 . .
C12 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
O6 C12 C11 110.4(6) . .
O6 C12 H12A 109.6 . .
C11 C12 H12A 109.6 . .
O6 C12 H12B 109.6 . .
C11 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
N1 C13 C14 113.0(7) . .
N1 C13 H13A 109.0 . .
C14 C13 H13A 109.0 . .
N1 C13 H13B 109.0 . .
C14 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
O7 C14 C13 110.9(7) . .
O7 C14 H14A 109.5 . .
C13 C14 H14A 109.5 . .
O7 C14 H14B 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 108.0 . .
C16 C15 N2 109.2(6) . .
C16 C15 H15A 109.8 . .
N2 C15 H15A 109.8 . .
C16 C15 H15B 109.8 . .
N2 C15 H15B 109.8 . .
H15A C15 H15B 108.3 . .
O8 C16 C15 109.4(7) . .
O8 C16 H16A 109.8 . .
C15 C16 H16A 109.8 . .
O8 C16 H16B 109.8 . .
C15 C16 H16B 109.8 . .
H16A C16 H16B 108.2 . .
N2 C17 C18 109.6(6) . .
N2 C17 H17A 109.7 . .
C18 C17 H17A 109.7 . .
N2 C17 H17B 109.7 . .
C18 C17 H17B 109.7 . .
H17A C17 H17B 108.2 . .
O9 C18 C17 110.0(6) . .
O9 C18 H18A 109.7 . .
C17 C18 H18A 109.7 . .
O9 C18 H18B 109.7 . .
C17 C18 H18B 109.7 . .
H18A C18 H18B 108.2 . .
N2 C19 C20 116.9(7) . .
N2 C19 H19A 108.1 . .
C20 C19 H19A 108.1 . .
N2 C19 H19B 108.1 . .
C20 C19 H19B 108.1 . .
H19A C19 H19B 107.3 . .
O10 C20 C19 116.3(8) . .
O10 C20 H20A 108.2 . .
C19 C20 H20A 108.2 . .
O10 C20 H20B 108.2 . .
C19 C20 H20B 108.2 . .
H20A C20 H20B 107.4 . .
N3 C21 C22 109.8(6) . .
N3 C21 H21A 109.7 . .
C22 C21 H21A 109.7 . .
N3 C21 H21B 109.7 . .
C22 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
O11 C22 C21 109.8(6) . .
O11 C22 H22A 109.7 . .
C21 C22 H22A 109.7 . .
O11 C22 H22B 109.7 . .
C21 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
N3 C23 C24 109.6(6) . .
N3 C23 H23A 109.8 . .
C24 C23 H23A 109.8 . .
N3 C23 H23B 109.8 . .
C24 C23 H23B 109.8 . .
H23A C23 H23B 108.2 . .
O12 C24 C23 109.0(6) . .
O12 C24 H24A 109.9 . .
C23 C24 H24A 109.9 . .
O12 C24 H24B 109.9 . .
C23 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
N3 C25 C26 109.2(6) . .
N3 C25 H25A 109.8 . .
C26 C25 H25A 109.8 . .
N3 C25 H25B 109.8 . .
C26 C25 H25B 109.8 . .
H25A C25 H25B 108.3 . .
O13 C26 C25 110.1(6) . .
O13 C26 H26A 109.6 . .
C25 C26 H26A 109.6 . .
O13 C26 H26B 109.6 . .
C25 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
N4 C27 C28 110.9(6) . .
N4 C27 H27A 109.5 . .
C28 C27 H27A 109.5 . .
N4 C27 H27B 109.5 . .
C28 C27 H27B 109.5 . .
H27A C27 H27B 108.0 . .
O14 C28 C27 106.8(6) . .
O14 C28 H28A 110.4 . .
C27 C28 H28A 110.4 . .
O14 C28 H28B 110.4 . .
C27 C28 H28B 110.4 . .
H28A C28 H28B 108.6 . .
N4 C29 C30 112.0(6) . .
N4 C29 H29A 109.2 . .
C30 C29 H29A 109.2 . .
N4 C29 H29B 109.2 . .
C30 C29 H29B 109.2 . .
H29A C29 H29B 107.9 . .
O15 C30 C29 107.5(6) . .
O15 C30 H30A 110.2 . .
C29 C30 H30A 110.2 . .
O15 C30 H30B 110.2 . .
C29 C30 H30B 110.2 . .
H30A C30 H30B 108.5 . .
N4 C31 C32 113.8(6) . .
N4 C31 H31A 108.8 . .
C32 C31 H31A 108.8 . .
N4 C31 H31B 108.8 . .
C32 C31 H31B 108.8 . .
H31A C31 H31B 107.7 . .
O16 C32 C31 108.4(6) . .
O16 C32 H32A 110.0 . .
C31 C32 H32A 110.0 . .
O16 C32 H32B 110.0 . .
C31 C32 H32B 110.0 . .
H32A C32 H32B 108.4 . .
C9 N1 C13 109.5(7) . .
C9 N1 C11 112.4(7) . .
C13 N1 C11 107.8(6) . .
C9 N1 Sm1 110.8(5) . .
C13 N1 Sm1 106.5(5) . .
C11 N1 Sm1 109.7(5) . .
C19 N2 C17 111.3(6) . .
C19 N2 C15 113.2(6) . .
C17 N2 C15 110.9(6) . .
C19 N2 Fe1 111.1(5) . .
C17 N2 Fe1 104.2(4) . .
C15 N2 Fe1 105.7(4) . .
C25 N3 C23 113.3(6) . .
C25 N3 C21 111.5(6) . .
C23 N3 C21 112.8(6) . .
C25 N3 Fe2 102.5(5) . .
C23 N3 Fe2 109.1(5) . .
C21 N3 Fe2 107.0(4) . .
C31 N4 C29 110.6(6) . .
C31 N4 C27 107.0(6) . .
C29 N4 C27 112.0(6) . .
C31 N4 Fe3 118.8(5) . .
C29 N4 Fe3 105.2(4) . .
C27 N4 Fe3 103.1(4) . .
N6 N5 Fe3 127.5(6) . .
N7 N6 N5 177.9(10) . .
C1 O1 Sm1 136.5(5) . .
C1 O2 Fe1 127.2(5) . .
C5 O3 Sm1 136.8(7) . .
C10 O5 Sm1 122.3(6) . .
C10 O5 H5 109.1 . .
Sm1 O5 H5 106.9 . .
C12 O6 Fe3 128.4(5) . 14_455
C12 O6 Sm1 121.7(4) . .
Fe3 O6 Sm1 109.7(2) 14_455 .
C14 O7 Fe1 123.1(5) . .
C14 O7 Sm1 123.6(4) . .
Fe1 O7 Sm1 104.5(2) . .
C16 O8 Fe1 113.6(5) . .
C16 O8 Sm1 127.5(5) . .
Fe1 O8 Sm1 104.1(2) . .
C18 O9 Fe2 117.5(4) . .
C18 O9 Fe1 113.3(4) . .
Fe2 O9 Fe1 102.7(2) . .
C20 O10 H10 107.8 . .
C22 O11 Fe1 132.0(5) . .
C22 O11 Fe2 120.4(4) . .
Fe1 O11 Fe2 103.6(2) . .
C24 O12 Fe3 125.4(5) . .
C24 O12 Fe2 115.1(5) . .
Fe3 O12 Fe2 104.2(2) . .
C26 O13 Fe2 121.3(5) . .
C28 O14 Fe2 129.0(4) . .
C28 O14 Fe3 123.4(5) . .
Fe2 O14 Fe3 106.8(2) . .
C30 O15 Fe3 112.4(4) . .
C30 O15 Sm1 129.5(4) . 15
Fe3 O15 Sm1 109.7(2) . 15
C32 O16 H16 109.1 . .
C1M O1M H1M 109.3 . .
O1M C1M H1M1 109.2 . .
O1M C1M H1M2 109.4 . .
H1M1 C1M H1M2 109.5 . .
O1M C1M H1M3 109.8 . .
H1M1 C1M H1M3 109.5 . .
H1M2 C1M H1M3 109.5 . .
N1A C1A C2A 161(3) . .
C1A C2A H2A1 114.5 . .
C1A C2A H2A2 104.5 . .
H2A1 C2A H2A2 109.5 . .
C1A C2A H2A3 109.2 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
C2M O2M H2M 111.8 . .
O2M C2M H2M1 111.0 . .
O2M C2M H2M2 111.7 . .
H2M1 C2M H2M2 109.5 . .
O2M C2M H2M3 105.7 . .
H2M1 C2M H2M3 109.5 . .
H2M2 C2M H2M3 109.5 . .
C3M O3M H3M 111.7 . .
O3M C3M H3M1 112.5 . .
O3M C3M H3M2 108.9 . .
H3M1 C3M H3M2 109.5 . .
O3M C3M H3M3 107.0 . .
H3M1 C3M H3M3 109.5 . .
H3M2 C3M H3M3 109.5 . .
C4M O4M H4M 120.7 . .
O4M C4M H4M1 121.4 . .
O4M C4M H4M2 96.9 . .
H4M1 C4M H4M2 109.5 . .
O4M C4M H4M3 109.1 . .
H4M1 C4M H4M3 109.5 . .
H4M2 C4M H4M3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O15 2.372(5) 14_455
Sm1 O8 2.380(5) .
Sm1 O7 2.381(5) .
Sm1 O6 2.392(5) .
Sm1 O3 2.403(5) .
Sm1 O1 2.454(6) .
Sm1 O5 2.469(6) .
Sm1 N1 2.646(6) .
Sm1 Fe1 3.4306(12) .
Fe1 O7 1.943(5) .
Fe1 O8 1.956(5) .
Fe1 O11 1.992(5) .
Fe1 O9 2.034(5) .
Fe1 O2 2.035(5) .
Fe1 N2 2.287(6) .
Fe2 O13 1.910(5) .
Fe2 O14 1.992(5) .
Fe2 O9 2.028(5) .
Fe2 O12 2.031(5) .
Fe2 O11 2.045(5) .
Fe2 N3 2.273(6) .
Fe3 O6 1.970(5) 15
Fe3 O15 1.992(5) .
Fe3 O14 1.999(5) .
Fe3 O12 2.031(5) .
Fe3 N5 2.035(7) .
Fe3 N4 2.296(6) .
C1 O1 1.246(10) .
C1 O2 1.289(10) .
C1 C2 1.518(12) .
C2 C4 1.463(16) .
C2 C4A 1.471(15) .
C2 C3 1.483(17) .
C2 C3A 1.494(16) .
C2 H2 1.0000 .
C2 H2A 1.0000 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C3A H3A1 0.9800 .
C3A H3A2 0.9800 .
C3A H3A3 0.9800 .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
C5 O3 1.254(12) .
C5 O4 1.259(13) .
C5 C6 1.486(16) .
C6 C7 1.48(2) .
C6 C8 1.501(18) .
C6 H6 1.0000 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.350(15) .
C9 N1 1.454(11) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 O5 1.424(12) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N1 1.484(10) .
C11 C12 1.517(11) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 O6 1.409(9) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N1 1.480(10) .
C13 C14 1.505(12) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 O7 1.420(9) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.500(11) .
C15 N2 1.502(10) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 O8 1.418(9) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 N2 1.480(10) .
C17 C18 1.507(11) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 O9 1.424(9) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 N2 1.478(10) .
C19 C20 1.516(12) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 O10 1.396(12) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 N3 1.488(10) .
C21 C22 1.527(11) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 O11 1.413(9) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 N3 1.483(10) .
C23 C24 1.531(11) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 O12 1.403(9) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 N3 1.478(10) .
C25 C26 1.519(11) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 O13 1.411(9) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 N4 1.500(10) .
C27 C28 1.514(11) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 O14 1.419(9) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 N4 1.497(10) .
C29 C30 1.509(11) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 O15 1.421(9) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 N4 1.490(10) .
C31 C32 1.502(11) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 O16 1.439(9) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
N5 N6 1.205(9) .
N6 N7 1.140(10) .
O5 H5 0.9934 .
O6 Fe3 1.970(5) 14_455
O10 H10 0.8400 .
O15 Sm1 2.373(5) 15
O16 H16 0.8401 .
O1M C1M 1.28(2) .
O1M H1M 0.8400 .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
N1A C1A 1.120(17) .
C1A C2A 1.47(3) .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
O2M C2M 1.306(19) .
O2M H2M 0.8400 .
C2M H2M1 0.9800 .
C2M H2M2 0.9800 .
C2M H2M3 0.9800 .
O3M C3M 1.327(17) .
O3M H3M 0.8400 .
C3M H3M1 0.9800 .
C3M H3M2 0.9800 .
C3M H3M3 0.9800 .
O4M C4M 1.35(2) .
O4M H4M 0.8400 .
C4M H4M1 0.9800 .
C4M H4M2 0.9800 .
C4M H4M3 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O4 0.99 1.60 2.561(10) 160.7 .
O10 H10 O4M 0.84 2.18 2.97(4) 157.1 11_566
O10 H10 O11W 0.84 1.89 2.64(5) 147.2 .
O10 H10 O12W 0.84 2.57 3.33(5) 150.4 11_566
O16 H16 O13 0.84 1.79 2.625(8) 176.3 15
O1M H1M O16 0.84 1.92 2.718(11) 157.7 .
C2A H2A1 O2W 0.98 2.63 3.48(6) 145.3 .
O4M H4M O4 0.84 2.18 2.74(4) 124.0 4_445
