#------------------------------------------------------------------------------
#$Date: 2019-11-10 01:10:51 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225506 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/53/4515348.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_4515348
loop_
_publ_author_name
'Lv, Daofei'
'Wang, Hao'
'Chen, Yongwei'
'Xu, Feng'
'Shi, Renfeng'
'Liu, Zewei'
'Wang, Xinlong'
'Teat, Simon J.'
'Xia, Qibin'
'Li, Zhong'
'Li, Jing'
_publ_section_title
;
 Iron-Based Metal-Organic Framework with Hydrophobic Quadrilateral
 Channels for Highly Selective Separation of Hexane Isomers.
;
_journal_issue                   6
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              6031
_journal_page_last               6038
_journal_paper_doi               10.1021/acsami.7b18620
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C57 H40.8 F18 Fe3 N2 O16.4'
_chemical_formula_weight         1525.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                96.218(3)
_cell_angle_beta                 100.058(3)
_cell_angle_gamma                107.835(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3568(6)
_cell_length_b                   14.3874(6)
_cell_length_c                   21.6632(10)
_cell_measurement_reflns_used    9283
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.239
_cell_measurement_theta_min      2.445
_cell_volume                     3843.5(3)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34836
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         2.201
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_crystal_colour            Plate
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       Red/orange
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         14645
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0624P)²+10.5047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10157
_reflns_number_total             14645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am7b18620_si_002.cif
_cod_data_source_block           qb1
_cod_original_formula_sum        'C57 H40.80 F18 Fe3 N2 O16.40'
_cod_database_code               4515348
_shelx_shelxl_version_number     2016/4
_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   0.900
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_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_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
FE1 Fe 0.21430(5) 0.71774(5) 0.23955(3) 0.03063(16) Uani 1 1 d . . . . .
FE2 Fe 0.47257(5) 0.79309(5) 0.31318(3) 0.03037(16) Uani 1 1 d . . . . .
FE3 Fe 0.39476(5) 0.65902(5) 0.16766(3) 0.03370(17) Uani 1 1 d . . . . .
O1 O 0.3589(2) 0.7223(2) 0.23963(13) 0.0313(7) Uani 1 1 d . . . . .
O2 O 0.2193(2) 0.7025(2) 0.33297(14) 0.0372(7) Uani 1 1 d . . . . .
O3 O 0.3916(3) 0.7230(3) 0.37247(15) 0.0411(8) Uani 1 1 d . . . . .
C1 C 0.2953(4) 0.7032(3) 0.3765(2) 0.0314(10) Uani 1 1 d . . . . .
C2 C 0.2711(3) 0.6806(3) 0.4391(2) 0.0295(9) Uani 1 1 d . . . . .
C3 C 0.1694(4) 0.6581(4) 0.4512(2) 0.0497(14) Uani 1 1 d . . . . .
H3 H 0.109971 0.652502 0.417981 0.060 Uiso 1 1 calc R U . . .
O4 O 0.5011(3) 0.3974(3) 0.78239(16) 0.0476(9) Uani 1 1 d . . . . .
O5 O 0.4507(3) 0.3073(2) 0.68537(16) 0.0418(8) Uani 1 1 d . . . . .
C8 C 0.4540(4) 0.3783(3) 0.7248(2) 0.0350(10) Uani 1 1 d . . . . .
C4 C 0.1525(4) 0.6435(5) 0.5114(3) 0.0591(16) Uani 1 1 d . . . . .
H4 H 0.081944 0.629248 0.519161 0.071 Uiso 1 1 calc R U . . .
C5 C 0.2377(4) 0.6495(4) 0.5604(2) 0.0366(11) Uani 1 1 d . . . . .
C6 C 0.3391(4) 0.6717(4) 0.5473(2) 0.0359(10) Uani 1 1 d . . . . .
H6 H 0.398681 0.676209 0.580101 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3559(4) 0.6872(3) 0.4881(2) 0.0351(10) Uani 1 1 d . . . . .
H7 H 0.426675 0.702658 0.480633 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3978(4) 0.4475(3) 0.7018(2) 0.0319(10) Uani 1 1 d . . . . .
C10 C 0.3401(4) 0.4275(4) 0.6396(2) 0.0409(11) Uani 1 1 d . . . . .
H10 H 0.335977 0.369873 0.611904 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2885(4) 0.4910(4) 0.6175(2) 0.0411(12) Uani 1 1 d . . . . .
H11 H 0.249614 0.476758 0.574516 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2923(3) 0.5749(3) 0.6566(2) 0.0329(10) Uani 1 1 d . . . . .
C13 C 0.3494(4) 0.5941(4) 0.7194(2) 0.0397(11) Uani 1 1 d . . . . .
H13 H 0.352758 0.651177 0.747345 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4014(4) 0.5303(4) 0.7414(2) 0.0373(11) Uani 1 1 d . . . . .
H14 H 0.439921 0.543924 0.784426 0.045 Uiso 1 1 calc R U . . .
C15 C 0.2297(4) 0.6409(4) 0.6297(2) 0.0461(13) Uani 1 1 d . . . . .
C16 C 0.2779(6) 0.7497(4) 0.6691(2) 0.0535(16) Uani 1 1 d . U . . .
F1 F 0.3815(4) 0.7875(2) 0.67606(16) 0.0719(10) Uani 1 1 d . U . . .
F2 F 0.2525(4) 0.7547(3) 0.72626(17) 0.0904(13) Uani 1 1 d . U . . .
F3 F 0.2320(4) 0.8090(3) 0.63837(19) 0.0930(13) Uani 1 1 d . U . . .
C17 C 0.1140(6) 0.5930(8) 0.6358(4) 0.088(3) Uani 1 1 d . U . . .
F4 F 0.0655(3) 0.5092(4) 0.5955(2) 0.0942(15) Uani 1 1 d . U . . .
F5 F 0.1086(3) 0.5747(4) 0.69455(19) 0.0912(13) Uani 1 1 d . U . . .
F6 F 0.0562(3) 0.6559(4) 0.6253(2) 0.1024(14) Uani 1 1 d . U . . .
O6 O 0.1584(3) 0.5713(2) 0.21339(16) 0.0403(8) Uani 1 1 d . . . . .
O7 O 0.2806(3) 0.5281(2) 0.17066(16) 0.0466(9) Uani 1 1 d . . . . .
C18 C 0.2219(4) 0.5224(3) 0.2105(2) 0.0388(11) Uani 1 1 d . . . . .
C19 C 0.2287(4) 0.4574(3) 0.2592(2) 0.0356(10) Uani 1 1 d . . . . .
C20 C 0.3038(4) 0.4080(3) 0.2618(2) 0.0384(11) Uani 1 1 d . . . . .
H20 H 0.347686 0.412311 0.231390 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3135(4) 0.3530(3) 0.3090(2) 0.0376(11) Uani 1 1 d . . . . .
H21 H 0.364040 0.318536 0.310715 0.045 Uiso 1 1 calc R U . . .
C22 C 0.2512(3) 0.3466(3) 0.3542(2) 0.0326(10) Uani 1 1 d . . . . .
C23 C 0.1778(4) 0.3977(3) 0.3516(2) 0.0360(10) Uani 1 1 d . . . . .
H23 H 0.135615 0.395335 0.382872 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1664(4) 0.4520(3) 0.3035(2) 0.0362(11) Uani 1 1 d . . . . .
H24 H 0.115142 0.485679 0.301157 0.043 Uiso 1 1 calc R U . . .
O8 O 0.2503(3) -0.1362(2) 0.26516(15) 0.0378(7) Uani 1 1 d . . . . .
O9 O 0.4146(3) -0.0935(2) 0.32825(15) 0.0390(8) Uani 1 1 d . . . . .
C25 C 0.3296(4) -0.0773(3) 0.3056(2) 0.0316(10) Uani 1 1 d . . . . .
C26 C 0.3203(4) 0.0202(3) 0.3308(2) 0.0320(10) Uani 1 1 d . . . . .
C27 C 0.2365(4) 0.0487(3) 0.3005(2) 0.0390(11) Uani 1 1 d . . . . .
H27 H 0.188031 0.008298 0.262967 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2242(4) 0.1354(3) 0.3253(2) 0.0380(11) Uani 1 1 d . . . . .
H28 H 0.168269 0.155689 0.303717 0.046 Uiso 1 1 calc R U . . .
C29 C 0.2920(4) 0.1940(3) 0.3812(2) 0.0326(10) Uani 1 1 d . . . . .
C30 C 0.3736(4) 0.1636(3) 0.4116(2) 0.0358(10) Uani 1 1 d . . . . .
H30 H 0.419765 0.201637 0.450495 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3881(4) 0.0777(3) 0.3852(2) 0.0372(11) Uani 1 1 d . . . . .
H31 H 0.446134 0.058743 0.405342 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2692(4) 0.2876(3) 0.4075(2) 0.0335(10) Uani 1 1 d . . . . .
C33 C 0.3625(4) 0.3584(4) 0.4588(2) 0.0423(12) Uani 1 1 d . . . . .
F7 F 0.4545(2) 0.3832(2) 0.43792(14) 0.0470(7) Uani 1 1 d . . . . .
F8 F 0.3466(3) 0.4445(2) 0.47595(15) 0.0549(8) Uani 1 1 d . . . . .
F9 F 0.3819(3) 0.3225(2) 0.51244(13) 0.0551(8) Uani 1 1 d . . . . .
C34 C 0.1707(4) 0.2512(4) 0.4375(3) 0.0445(12) Uani 1 1 d . . . . .
F10 F 0.0799(2) 0.2062(2) 0.39308(15) 0.0499(7) Uani 1 1 d . . . . .
F11 F 0.1531(3) 0.3239(2) 0.47399(15) 0.0541(8) Uani 1 1 d . . . . .
F12 F 0.1818(3) 0.1857(2) 0.47497(16) 0.0601(9) Uani 1 1 d . . . . .
O10 O 0.1787(3) 0.7417(2) 0.14944(14) 0.0358(7) Uani 1 1 d . . . . .
O11 O 0.2994(3) 0.7013(2) 0.10255(14) 0.0378(7) Uani 1 1 d . . . . .
C35 C 0.2232(4) 0.7351(3) 0.1034(2) 0.0328(10) Uani 1 1 d . . . . .
C36 C 0.1813(4) 0.7687(3) 0.0444(2) 0.0314(10) Uani 1 1 d . . . . .
C37 C 0.2322(4) 0.7704(4) -0.0061(2) 0.0409(11) Uani 1 1 d . . . . .
H37 H 0.292236 0.747659 -0.003667 0.049 Uiso 1 1 calc R U . . .
C38 C 0.1968(4) 0.8045(4) -0.0598(2) 0.0423(12) Uani 1 1 d . . . . .
H38 H 0.233485 0.806817 -0.093731 0.051 Uiso 1 1 calc R U . . .
C39 C 0.1076(4) 0.8354(3) -0.0644(2) 0.0317(10) Uani 1 1 d . . . . .
C40 C 0.0559(4) 0.8330(3) -0.0143(2) 0.0361(10) Uani 1 1 d . . . . .
H40 H -0.005371 0.853911 -0.017118 0.043 Uiso 1 1 calc R U . . .
C41 C 0.0934(4) 0.8001(3) 0.0398(2) 0.0365(10) Uani 1 1 d . . . . .
H41 H 0.057865 0.799204 0.074208 0.044 Uiso 1 1 calc R U . . .
O12 O 0.4314(3) 1.1296(2) -0.26176(15) 0.0421(8) Uani 1 1 d . . . . .
O13 O 0.4816(3) 1.2197(3) -0.16396(15) 0.0426(8) Uani 1 1 d . . . . .
C42 C 0.4226(4) 1.1459(4) -0.2050(2) 0.0359(11) Uani 1 1 d . . . . .
C43 C 0.3340(4) 1.0712(3) -0.1854(2) 0.0347(10) Uani 1 1 d . . . . .
C44 C 0.3266(4) 1.0776(4) -0.1225(2) 0.0436(12) Uani 1 1 d . . . . .
H44 H 0.379519 1.128352 -0.091180 0.052 Uiso 1 1 calc R U . . .
C45 C 0.2424(4) 1.0105(4) -0.1049(2) 0.0432(12) Uani 1 1 d . . . . .
H45 H 0.238490 1.015117 -0.061333 0.052 Uiso 1 1 calc R U . . .
C46 C 0.1631(4) 0.9359(3) -0.1502(2) 0.0333(10) Uani 1 1 d . . . . .
C47 C 0.1712(4) 0.9289(3) -0.2134(2) 0.0347(10) Uani 1 1 d . . . . .
H47 H 0.118360 0.878282 -0.244794 0.042 Uiso 1 1 calc R U . . .
C48 C 0.2570(4) 0.9963(3) -0.2307(2) 0.0366(11) Uani 1 1 d . . . . .
H48 H 0.262682 0.990856 -0.273896 0.044 Uiso 1 1 calc R U . . .
C49 C 0.0684(4) 0.8678(3) -0.1273(2) 0.0348(10) Uani 1 1 d . . . . .
C50 C -0.0099(4) 0.9262(4) -0.1213(2) 0.0420(12) Uani 1 1 d . . . . .
F13 F -0.1056(2) 0.8709(2) -0.11306(14) 0.0525(8) Uani 1 1 d . . . . .
F14 F -0.0297(2) 0.9660(2) -0.17331(14) 0.0527(8) Uani 1 1 d . . . . .
F15 F 0.0317(2) 1.0014(2) -0.07252(14) 0.0482(7) Uani 1 1 d . . . . .
C51 C 0.0065(4) 0.7704(4) -0.1751(2) 0.0412(11) Uani 1 1 d . . . . .
F16 F -0.0636(2) 0.7062(2) -0.14977(13) 0.0504(7) Uani 1 1 d . . . . .
F17 F 0.0727(2) 0.7258(2) -0.19285(13) 0.0468(7) Uani 1 1 d . . . . .
F18 F -0.0512(2) 0.7851(2) -0.22828(13) 0.0502(7) Uani 1 1 d . . . . .
O1S O 0.0574(3) 0.7036(3) 0.23961(16) 0.0443(8) Uani 1 1 d D . . . .
N1S N -0.1023(7) 0.7267(6) 0.2104(3) 0.132(3) Uiso 1 1 d D . . . .
C1S C 0.0078(9) 0.7515(8) 0.2160(5) 0.134(3) Uiso 0.85 1 d D . P A 1
H1S H 0.045010 0.808543 0.200482 0.160 Uiso 0.85 1 calc R U P A 1
C2S C -0.1677(10) 0.6341(9) 0.2321(6) 0.134(3) Uiso 0.85 1 d D . P A 1
C3S C -0.1641(10) 0.7913(9) 0.1823(6) 0.134(3) Uiso 0.85 1 d D . P A 1
C1S' C -0.0388(9) 0.6733(17) 0.2350(8) 0.134(3) Uiso 0.15 1 d D . P A 2
H1S' H -0.071345 0.612488 0.248326 0.160 Uiso 0.15 1 calc R U P A 2
C2S' C -0.2243(11) 0.695(2) 0.2058(8) 0.134(3) Uiso 0.15 1 d D . P A 2
C3S' C -0.058(3) 0.8231(11) 0.1851(7) 0.134(3) Uiso 0.15 1 d D . P A 2
O2S O 0.5912(3) 0.8714(2) 0.38951(16) 0.0420(8) Uani 1 1 d D . . . .
C4S C 0.5973(15) 0.9331(13) 0.4343(8) 0.141(2) Uiso 0.5 1 d D . P . .
C4S' C 0.6882(9) 0.9143(14) 0.4031(10) 0.141(2) Uiso 0.5 1 d D . P . .
C5S C 0.5159(18) 0.9296(18) 0.4658(11) 0.141(2) Uiso 0.5 1 d D . P . .
O1W O 0.4267(3) 0.5897(3) 0.09094(17) 0.0548(10) Uani 1 1 d . . . . .
N2S N 0.7060(8) 1.0009(7) 0.4582(5) 0.141(2) Uiso 1 1 d D . . . .
C6S C 0.694(2) 1.0723(16) 0.5045(10) 0.141(2) Uiso 0.5 1 d D . P . .
C5S' C 0.7764(18) 0.8911(18) 0.3735(11) 0.141(2) Uiso 0.5 1 d D . P . .
C6S' C 0.8067(16) 0.9984(18) 0.4410(11) 0.141(2) Uiso 0.5 1 d 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 0.0040 0.0020 '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 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0210 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3560 0.9930 '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
O1 FE1 O6 91.87(13) . .
O1 FE1 O8 95.67(13) . 1_565
O6 FE1 O8 172.45(14) . 1_565
O1 FE1 O10 96.27(13) . .
O6 FE1 O10 93.11(13) . .
O8 FE1 O10 85.72(13) 1_565 .
O1 FE1 O1S 176.40(13) . .
O6 FE1 O1S 84.69(14) . .
O8 FE1 O1S 87.77(14) 1_565 .
O10 FE1 O1S 85.02(13) . .
O1 FE1 O2 96.61(12) . .
O6 FE1 O2 90.31(13) . .
O8 FE1 O2 89.19(13) 1_565 .
O10 FE1 O2 166.56(13) . .
O1S FE1 O2 82.36(13) . .
O1 FE2 O3 92.62(13) . .
O1 FE2 O12 93.82(13) . 2_675
O3 FE2 O12 173.50(14) . 2_675
O1 FE2 O5 96.49(13) . 2_666
O3 FE2 O5 87.04(14) . 2_666
O12 FE2 O5 91.37(14) 2_675 2_666
O1 FE2 O2S 178.14(13) . .
O3 FE2 O2S 88.34(14) . .
O12 FE2 O2S 85.25(14) 2_675 .
O5 FE2 O2S 85.14(14) 2_666 .
O1 FE2 O9 94.38(12) . 1_565
O3 FE2 O9 90.60(14) . 1_565
O12 FE2 O9 89.78(14) 2_675 1_565
O5 FE2 O9 168.96(14) 2_666 1_565
O2S FE2 O9 84.02(13) . 1_565
O1 FE3 O11 94.84(12) . .
O1 FE3 O1W 177.92(16) . .
O11 FE3 O1W 84.07(14) . .
O1 FE3 O13 94.05(13) . 2_675
O11 FE3 O13 88.53(13) . 2_675
O1W FE3 O13 87.69(15) . 2_675
O1 FE3 O4 97.10(13) . 2_666
O11 FE3 O4 168.07(13) . 2_666
O1W FE3 O4 84.00(14) . 2_666
O13 FE3 O4 90.60(15) 2_675 2_666
O1 FE3 O7 90.02(13) . .
O11 FE3 O7 95.57(14) . .
O1W FE3 O7 88.33(15) . .
O13 FE3 O7 173.97(14) 2_675 .
O4 FE3 O7 84.48(15) 2_666 .
FE1 O1 FE3 121.60(15) . .
FE1 O1 FE2 119.49(15) . .
FE3 O1 FE2 118.90(15) . .
C1 O2 FE1 131.0(3) . .
C1 O3 FE2 131.8(3) . .
O3 C1 O2 125.4(4) . .
O3 C1 C2 116.1(4) . .
O2 C1 C2 118.5(4) . .
C3 C2 C7 118.4(4) . .
C3 C2 C1 123.1(4) . .
C7 C2 C1 118.4(4) . .
C2 C3 C4 120.7(5) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C8 O4 FE3 131.8(3) . 2_666
C8 O5 FE2 133.7(3) . 2_666
O5 C8 O4 125.5(4) . .
O5 C8 C9 117.5(4) . .
O4 C8 C9 117.0(4) . .
C5 C4 C3 120.7(5) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C6 C5 C4 117.7(4) . .
C6 C5 C15 117.0(4) . .
C4 C5 C15 125.1(4) . .
C7 C6 C5 121.6(4) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C6 C7 C2 120.9(4) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
C14 C9 C10 119.2(4) . .
C14 C9 C8 121.3(4) . .
C10 C9 C8 119.5(4) . .
C11 C10 C9 120.2(4) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C12 C11 C10 121.2(4) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C13 118.4(4) . .
C11 C12 C15 118.7(4) . .
C13 C12 C15 122.9(4) . .
C14 C13 C12 120.3(4) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C9 C14 C13 120.8(4) . .
C9 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C17 C15 C5 112.3(5) . .
C17 C15 C12 105.8(4) . .
C5 C15 C12 111.2(4) . .
C17 C15 C16 110.1(6) . .
C5 C15 C16 106.7(4) . .
C12 C15 C16 110.8(4) . .
F1 C16 F2 109.6(5) . .
F1 C16 F3 108.0(5) . .
F2 C16 F3 105.0(4) . .
F1 C16 C15 112.9(4) . .
F2 C16 C15 112.1(5) . .
F3 C16 C15 108.9(5) . .
F4 C17 F5 108.3(7) . .
F4 C17 F6 108.9(6) . .
F5 C17 F6 105.2(6) . .
F4 C17 C15 111.6(6) . .
F5 C17 C15 112.1(6) . .
F6 C17 C15 110.5(6) . .
C18 O6 FE1 120.9(3) . .
C18 O7 FE3 121.2(3) . .
O7 C18 O6 123.7(4) . .
O7 C18 C19 119.4(4) . .
O6 C18 C19 116.8(4) . .
C24 C19 C20 120.5(4) . .
C24 C19 C18 119.9(4) . .
C20 C19 C18 119.5(4) . .
C21 C20 C19 119.0(4) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C20 C21 C22 121.4(4) . .
C20 C21 H21 119.3 . .
C22 C21 H21 119.3 . .
C21 C22 C23 119.0(4) . .
C21 C22 C32 119.0(4) . .
C23 C22 C32 122.0(4) . .
C24 C23 C22 119.8(4) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C19 C24 C23 120.3(4) . .
C19 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C25 O8 FE1 128.0(3) . 1_545
C25 O9 FE2 134.9(3) . 1_545
O8 C25 O9 126.2(4) . .
O8 C25 C26 116.8(4) . .
O9 C25 C26 117.0(4) . .
C31 C26 C27 119.6(4) . .
C31 C26 C25 120.8(4) . .
C27 C26 C25 119.4(4) . .
C28 C27 C26 119.7(4) . .
C28 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
C27 C28 C29 121.2(4) . .
C27 C28 H28 119.4 . .
C29 C28 H28 119.4 . .
C30 C29 C28 118.6(4) . .
C30 C29 C32 123.5(4) . .
C28 C29 C32 117.9(4) . .
C29 C30 C31 120.0(4) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C26 C31 C30 120.9(4) . .
C26 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C33 C32 C22 106.0(4) . .
C33 C32 C34 108.2(4) . .
C22 C32 C34 113.4(4) . .
C33 C32 C29 113.0(4) . .
C22 C32 C29 110.1(4) . .
C34 C32 C29 106.2(4) . .
F9 C33 F7 107.0(4) . .
F9 C33 F8 106.3(4) . .
F7 C33 F8 105.4(4) . .
F9 C33 C32 114.2(4) . .
F7 C33 C32 111.2(4) . .
F8 C33 C32 112.2(4) . .
F12 C34 F10 106.8(4) . .
F12 C34 F11 106.0(4) . .
F10 C34 F11 106.7(4) . .
F12 C34 C32 111.5(4) . .
F10 C34 C32 111.6(4) . .
F11 C34 C32 113.8(4) . .
C35 O10 FE1 131.8(3) . .
C35 O11 FE3 134.7(3) . .
O10 C35 O11 125.4(4) . .
O10 C35 C36 117.5(4) . .
O11 C35 C36 117.1(4) . .
C41 C36 C37 119.0(4) . .
C41 C36 C35 120.8(4) . .
C37 C36 C35 120.2(4) . .
C38 C37 C36 120.8(4) . .
C38 C37 H37 119.6 . .
C36 C37 H37 119.6 . .
C37 C38 C39 120.0(4) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C40 C39 C38 119.4(4) . .
C40 C39 C49 123.1(4) . .
C38 C39 C49 117.5(4) . .
C41 C40 C39 120.0(4) . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C36 C41 C40 120.8(4) . .
C36 C41 H41 119.6 . .
C40 C41 H41 119.6 . .
C42 O12 FE2 133.3(3) . 2_675
C42 O13 FE3 132.7(3) . 2_675
O13 C42 O12 125.4(4) . .
O13 C42 C43 117.7(4) . .
O12 C42 C43 116.9(4) . .
C44 C43 C48 119.4(4) . .
C44 C43 C42 120.4(4) . .
C48 C43 C42 120.1(4) . .
C43 C44 C45 120.3(5) . .
C43 C44 H44 119.9 . .
C45 C44 H44 119.9 . .
C44 C45 C46 120.9(4) . .
C44 C45 H45 119.6 . .
C46 C45 H45 119.6 . .
C47 C46 C45 118.8(4) . .
C47 C46 C49 123.4(4) . .
C45 C46 C49 117.7(4) . .
C46 C47 C48 119.9(4) . .
C46 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
C43 C48 C47 120.7(4) . .
C43 C48 H48 119.7 . .
C47 C48 H48 119.7 . .
C46 C49 C50 106.3(4) . .
C46 C49 C39 111.5(4) . .
C50 C49 C39 112.9(4) . .
C46 C49 C51 112.7(4) . .
C50 C49 C51 108.0(4) . .
C39 C49 C51 105.5(4) . .
F15 C50 F13 107.5(4) . .
F15 C50 F14 106.4(4) . .
F13 C50 F14 106.5(4) . .
F15 C50 C49 111.0(4) . .
F13 C50 C49 113.6(4) . .
F14 C50 C49 111.5(4) . .
F17 C51 F16 107.4(4) . .
F17 C51 F18 107.3(4) . .
F16 C51 F18 106.3(4) . .
F17 C51 C49 111.7(4) . .
F16 C51 C49 111.3(4) . .
F18 C51 C49 112.6(4) . .
C1Sa O1S FE1 126.6(6) . .
C1S'b O1S FE1 165.4(11) . .
C1Sa N1S C2S 121.8(8) . .
C1Sa N1S C3S 121.4(7) . .
C2Sa N1S C3S 116.8(8) . .
C1S'b N1S C3S' 123.7(11) . .
C1S'b N1S C2S' 123.0(11) . .
C3S'b N1S C2S' 113.3(14) . .
O1S C1Sa N1S 122.1(9) . .
O1S C1Sa H1S 119.0 . .
N1S C1Sa H1S 119.0 . .
O1S C1S'b N1S 120.4(19) . .
O1S C1S'b H1S' 119.8 . .
N1S C1S'b H1S' 119.8 . .
C4S O2S C4S' 80.1(13) . .
C4S O2S FE2 133.9(10) . .
C4S' O2S FE2 139.9(10) . .
O2S C4S C5S 124.4(17) . .
O2S C4S N2S 112.2(13) . .
C5S C4S N2S 122.6(14) . .
O2S C4S C4S' 50.1(7) . .
C5S C4S C4S' 167(2) . .
N2S C4S C4S' 62.2(9) . .
O2S C4S' C5S' 128.9(16) . .
O2S C4S' N2S 104.8(11) . .
C5S' C4S' N2S 126.2(12) . .
O2S C4S' C4S 49.8(7) . .
C5S' C4S' C4S 177(2) . .
N2S C4S' C4S 55.1(8) . .
O2S C4S' C6S' 158.7(15) . .
C5S' C4S' C6S' 72.4(12) . .
N2S C4S' C6S' 53.9(8) . .
C4S C4S' C6S' 108.9(12) . .
C6S N2S C4S 103.7(13) . .
C6S N2S C6S' 126.7(16) . .
C4S N2S C6S' 129.7(14) . .
C6S N2S C4S' 166.1(14) . .
C4S N2S C4S' 62.7(9) . .
C6S' N2S C4S' 67.1(11) . .
C4S' C5S' C6S' 57.1(10) . .
N2S C6S' C4S' 59.1(9) . .
N2S C6S' C5S' 109.6(15) . .
C4S' C6S' C5S' 50.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
FE1 O1 1.912(3) .
FE1 O6 1.987(3) .
FE1 O8 1.998(3) 1_565
FE1 O10 2.019(3) .
FE1 O1S 2.043(3) .
FE1 O2 2.051(3) .
FE2 O1 1.933(3) .
FE2 O3 1.984(3) .
FE2 O12 2.004(3) 2_675
FE2 O5 2.010(3) 2_666
FE2 O2S 2.026(3) .
FE2 O9 2.029(3) 1_565
FE3 O1 1.926(3) .
FE3 O11 2.004(3) .
FE3 O1W 2.022(4) .
FE3 O13 2.023(3) 2_675
FE3 O4 2.030(3) 2_666
FE3 O7 2.044(4) .
O2 C1 1.255(5) .
O3 C1 1.250(5) .
C1 C2 1.496(6) .
C2 C3 1.376(7) .
C2 C7 1.382(6) .
C3 C4 1.389(7) .
C3 H3 0.9500 .
O4 C8 1.255(6) .
O4 FE3 2.030(3) 2_666
O5 C8 1.243(6) .
O5 FE2 2.010(3) 2_666
C8 C9 1.497(6) .
C4 C5 1.388(7) .
C4 H4 0.9500 .
C5 C6 1.381(6) .
C5 C15 1.538(6) .
C6 C7 1.370(6) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C9 C14 1.374(6) .
C9 C10 1.382(6) .
C10 C11 1.380(6) .
C10 H10 0.9500 .
C11 C12 1.379(7) .
C11 H11 0.9500 .
C12 C13 1.392(6) .
C12 C15 1.542(6) .
C13 C14 1.386(6) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C17 1.523(9) .
C15 C16 1.580(8) .
C16 F1 1.297(7) .
C16 F2 1.339(6) .
C16 F3 1.359(6) .
C17 F4 1.317(11) .
C17 F5 1.337(7) .
C17 F6 1.370(8) .
O6 C18 1.262(6) .
O7 C18 1.256(6) .
C18 C19 1.492(6) .
C19 C24 1.370(7) .
C19 C20 1.394(6) .
C20 C21 1.371(7) .
C20 H20 0.9500 .
C21 C22 1.385(6) .
C21 H21 0.9500 .
C22 C23 1.392(6) .
C22 C32 1.534(6) .
C23 C24 1.384(6) .
C23 H23 0.9500 .
C24 H24 0.9500 .
O8 C25 1.254(5) .
O8 FE1 1.998(3) 1_545
O9 C25 1.254(5) .
O9 FE2 2.029(3) 1_545
C25 C26 1.498(6) .
C26 C31 1.360(6) .
C26 C27 1.391(6) .
C27 C28 1.372(6) .
C27 H27 0.9500 .
C28 C29 1.388(6) .
C28 H28 0.9500 .
C29 C30 1.384(6) .
C29 C32 1.542(6) .
C30 C31 1.388(6) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.523(7) .
C32 C34 1.541(7) .
C33 F9 1.337(6) .
C33 F7 1.343(6) .
C33 F8 1.344(5) .
C34 F12 1.333(5) .
C34 F10 1.339(6) .
C34 F11 1.346(6) .
O10 C35 1.256(5) .
O11 C35 1.257(5) .
C35 C36 1.494(6) .
C36 C41 1.375(6) .
C36 C37 1.384(6) .
C37 C38 1.375(6) .
C37 H37 0.9500 .
C38 C39 1.386(6) .
C38 H38 0.9500 .
C39 C40 1.382(6) .
C39 C49 1.543(6) .
C40 C41 1.381(6) .
C40 H40 0.9500 .
C41 H41 0.9500 .
O12 C42 1.260(5) .
O12 FE2 2.004(3) 2_675
O13 C42 1.256(6) .
O13 FE3 2.023(3) 2_675
C42 C43 1.493(7) .
C43 C44 1.378(6) .
C43 C48 1.387(7) .
C44 C45 1.381(7) .
C44 H44 0.9500 .
C45 C46 1.397(7) .
C45 H45 0.9500 .
C46 C47 1.387(6) .
C46 C49 1.540(6) .
C47 C48 1.393(7) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.542(6) .
C49 C51 1.549(7) .
C50 F15 1.332(6) .
C50 F13 1.336(6) .
C50 F14 1.341(5) .
C51 F17 1.324(6) .
C51 F16 1.338(6) .
C51 F18 1.345(5) .
O1S C1S 1.188(9) .
O1S C1S' 1.206(11) .
N1S C1S 1.383(13) .
N1S C1S' 1.39(2) .
N1S C2S 1.524(10) .
N1S C3S 1.527(10) .
N1S C3S' 1.532(13) .
N1S C2S' 1.534(13) .
C1Sa H1S 0.9500 .
C1S'b H1S' 0.9500 .
O2S C4S 1.214(10) .
O2S C4S' 1.218(10) .
C4S C5S 1.373(16) .
C4S N2S 1.445(15) .
C4S C4S' 1.57(2) .
C4S' C5S' 1.539(17) .
C4S' N2S 1.559(16) .
C4S' C6S' 1.67(3) .
N2S C6S 1.419(16) .
N2S C6S' 1.467(16) .
C5S' C6S' 1.90(3) .
