#------------------------------------------------------------------------------
#$Date: 2017-06-22 04:33:13 +0300 (Thu, 22 Jun 2017) $
#$Revision: 198057 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/33/7043395.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_7043395
loop_
_publ_author_name
'Struch, Niklas'
'Topić, Filip'
'Rissanen, Kari'
'Lützen, Arne'
_publ_section_title
;
 Electron-deficient trifluoromethyl-substituted sub-components affect the
 properties of M4L4 tetrahedral cages
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02182H
_journal_year                    2017
_chemical_formula_moiety
'C160 H96 F36 Fe4 N24 O4, 0.73(C F3 O3 S), 3.67(F6 P), 5(C2 H3 N)'
_chemical_formula_sum
'C170.72 H111 F60.23 Fe4 N29 O6.17 P3.67 S0.73'
_chemical_formula_weight         4172.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-03-28 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.077(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.5026(9)
_cell_length_b                   21.4950(6)
_cell_length_c                   30.4701(9)
_cell_measurement_reflns_used    12239
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      73.5020
_cell_measurement_theta_min      4.1010
_cell_volume                     25872.4(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_publication_material
'OLEX2 (Dolomanov et al., 2009) & WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            43952
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.750
_diffrn_reflns_theta_max         74.335
_diffrn_reflns_theta_min         3.727
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
 model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8402
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.190
_refine_diff_density_max         2.543
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1479
_refine_ls_number_reflns         24429
_refine_ls_number_restraints     2203
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0965
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2914
_refine_ls_wR_factor_ref         0.3161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18750
_reflns_number_total             24429
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02182h2.cif
_cod_data_source_block           1
_cod_database_code               7043395
_shelx_shelxl_version_number     2016/6
_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   0.388
_shelx_estimated_absorpt_t_max   0.617
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.36994(2) 0.23592(3) 0.38424(2) 0.04412(18) Uani 1 1 d . . . . .
Fe2 Fe 0.34509(2) 0.62860(3) 0.64343(2) 0.03970(16) Uani 1 1 d . . . . .
C1 C 0.32775(8) 0.55668(15) 0.41560(10) 0.0417(8) Uani 1 1 d D . . . .
O1 O 0.34861(7) 0.59567(13) 0.38868(8) 0.0456(6) Uani 1 1 d D . . . .
C2A C 0.37148(12) 0.14075(19) 0.31303(14) 0.0561(10) Uani 1 1 d D . . . .
H2A H 0.381356 0.113132 0.333748 0.067 Uiso 1 1 calc R U . . .
C3A C 0.36626(13) 0.1208(2) 0.27061(14) 0.0628(12) Uani 1 1 d D . . . .
C4A C 0.35134(16) 0.1595(2) 0.24000(15) 0.0765(16) Uani 1 1 d D . . . .
H4A H 0.347189 0.145489 0.210918 0.092 Uiso 1 1 calc R U . . .
C5A C 0.34264(14) 0.2189(2) 0.25271(14) 0.0662(13) Uani 1 1 d D . . . .
H5A H 0.332544 0.246946 0.232485 0.079 Uiso 1 1 calc R U . . .
C6A C 0.34892(11) 0.23670(19) 0.29557(13) 0.0539(10) Uani 1 1 d D . . . .
C7A C 0.34197(12) 0.29847(19) 0.31297(12) 0.0534(10) Uani 1 1 d D . . . .
H7A H 0.332172 0.330308 0.295453 0.064 Uiso 1 1 calc R U . . .
C9A C 0.34387(9) 0.36906(16) 0.37026(12) 0.0438(8) Uani 1 1 d D . . . .
C10A C 0.37077(10) 0.40906(19) 0.37709(18) 0.0613(12) Uani 1 1 d D . . . .
H10A H 0.393232 0.395834 0.371064 0.074 Uiso 1 1 calc R U . . .
C11A C 0.36484(10) 0.4680(2) 0.39264(18) 0.0600(11) Uani 1 1 d D . . . .
H11A H 0.383517 0.494683 0.398218 0.072 Uiso 1 1 calc R U . . .
C12A C 0.33226(8) 0.48967(15) 0.40044(11) 0.0397(7) Uani 1 1 d D . . . .
C13A C 0.30584(9) 0.44861(18) 0.39409(17) 0.0551(10) Uani 1 1 d D . . . .
H13A H 0.283329 0.461646 0.400032 0.066 Uiso 1 1 calc R U . . .
C14A C 0.31163(10) 0.38898(19) 0.37925(18) 0.0591(11) Uani 1 1 d D . . . .
H14A H 0.293103 0.361386 0.375215 0.071 Uiso 1 1 calc R U . . .
C15A C 0.37730(13) 0.0567(2) 0.25767(14) 0.0799(16) Uani 1 1 d D . . . .
N1A N 0.36289(9) 0.19843(15) 0.32567(11) 0.0505(8) Uani 1 1 d D . . . .
N8A N 0.34987(8) 0.30738(15) 0.35334(10) 0.0470(7) Uani 1 1 d D . . . .
F16A F 0.39032(12) 0.02489(16) 0.29076(12) 0.0991(13) Uani 1 1 d D . . . .
F17A F 0.39945(12) 0.05818(19) 0.22459(13) 0.1095(14) Uani 1 1 d D . . . .
F18A F 0.35168(12) 0.02423(17) 0.24179(13) 0.1062(14) Uani 1 1 d D . . . .
C2B C 0.39424(10) 0.6146(2) 0.71820(12) 0.0492(9) Uani 1 1 d D . . . .
H2B H 0.377988 0.634540 0.736361 0.059 Uiso 1 1 calc R U . . .
C3B C 0.42470(10) 0.5965(2) 0.73626(12) 0.0515(9) Uani 1 1 d D . . . .
C4B C 0.44892(10) 0.5679(2) 0.71026(13) 0.0525(9) Uani 1 1 d D . . . .
H4B H 0.470154 0.555776 0.722183 0.063 Uiso 1 1 calc R U . . .
C5B C 0.44141(9) 0.5575(2) 0.66671(13) 0.0507(9) Uani 1 1 d D . . . .
H5B H 0.457341 0.537394 0.648153 0.061 Uiso 1 1 calc R U . . .
C6B C 0.41045(9) 0.57652(18) 0.65028(11) 0.0442(8) Uani 1 1 d D . . . .
C7B C 0.39950(9) 0.56753(18) 0.60504(11) 0.0440(8) Uani 1 1 d D . . . .
H7B H 0.413726 0.548829 0.583664 0.053 Uiso 1 1 calc R U . . .
C9B C 0.35855(9) 0.57857(16) 0.55099(10) 0.0404(7) Uani 1 1 d D . . . .
C10B C 0.36160(14) 0.62651(19) 0.52168(13) 0.0606(12) Uani 1 1 d D . . . .
H10B H 0.370931 0.665005 0.531115 0.073 Uiso 1 1 calc R U . . .
C11B C 0.35137(14) 0.61975(18) 0.47880(13) 0.0577(11) Uani 1 1 d D . . . .
H11B H 0.353169 0.654011 0.459239 0.069 Uiso 1 1 calc R U . . .
C12B C 0.33844(9) 0.56362(15) 0.46361(10) 0.0391(7) Uani 1 1 d D . . . .
C13B C 0.33490(15) 0.51618(19) 0.49366(12) 0.0606(12) Uani 1 1 d D . . . .
H13B H 0.325398 0.477761 0.484372 0.073 Uiso 1 1 calc R U . . .
C14B C 0.34482(15) 0.52290(18) 0.53711(13) 0.0596(12) Uani 1 1 d D . . . .
H14B H 0.342170 0.489417 0.557163 0.072 Uiso 1 1 calc R U . . .
C15B C 0.43157(10) 0.6092(2) 0.78369(13) 0.0624(11) Uani 1 1 d D . . . .
N1B N 0.38689(8) 0.60505(15) 0.67571(10) 0.0439(7) Uani 1 1 d D . . . .
N8B N 0.36958(8) 0.58633(14) 0.59579(9) 0.0416(6) Uani 1 1 d D . . . .
F16B F 0.40347(9) 0.6179(2) 0.80677(10) 0.0942(12) Uani 1 1 d D . . . .
F17B F 0.45050(11) 0.65894(19) 0.78951(11) 0.1021(14) Uani 1 1 d D . . . .
F18B F 0.44742(12) 0.56231(19) 0.80313(12) 0.1048(13) Uani 1 1 d D . . . .
C2C C 0.10501(11) 0.73270(19) 0.37119(17) 0.0592(11) Uani 1 1 d D U . . .
H2C H 0.089803 0.712137 0.351855 0.071 Uiso 1 1 calc R U . . .
C3C C 0.09523(12) 0.7874(2) 0.3913(2) 0.0858(17) Uani 1 1 d D U . . .
C4C C 0.11671(14) 0.8185(3) 0.4197(3) 0.102(2) Uani 1 1 d D U . . .
H4C H 0.109568 0.855210 0.434464 0.123 Uiso 1 1 calc R U . . .
C5C C 0.14860(14) 0.7949(3) 0.4260(3) 0.0901(19) Uani 1 1 d D U . . .
H5C H 0.164505 0.816103 0.444041 0.108 Uiso 1 1 calc R U . . .
C6C C 0.15712(10) 0.7399(2) 0.40559(17) 0.0599(11) Uani 1 1 d D U . . .
C7C C 0.18945(10) 0.70879(19) 0.41227(16) 0.0560(10) Uani 1 1 d D . . . .
H7C H 0.206741 0.726270 0.430121 0.067 Uiso 1 1 calc R U . . .
C9C C 0.22603(8) 0.62771(16) 0.39815(11) 0.0409(7) Uani 1 1 d D . . . .
C10C C 0.25025(10) 0.6343(3) 0.36580(15) 0.0634(13) Uani 1 1 d D . . . .
H10C H 0.244649 0.655135 0.339274 0.076 Uiso 1 1 calc R U . . .
C11C C 0.28234(10) 0.6110(2) 0.37161(14) 0.0585(11) Uani 1 1 d D . . . .
H11C H 0.298762 0.616430 0.349176 0.070 Uiso 1 1 calc R U . . .
C12C C 0.29107(8) 0.57976(16) 0.40974(11) 0.0390(7) Uani 1 1 d D . . . .
C13C C 0.26608(9) 0.5711(2) 0.44098(13) 0.0518(9) Uani 1 1 d D . . . .
H13C H 0.271244 0.548364 0.466887 0.062 Uiso 1 1 calc R U . . .
C14C C 0.23365(10) 0.5947(2) 0.43535(13) 0.0540(10) Uani 1 1 d D . . . .
H14C H 0.216854 0.588026 0.457133 0.065 Uiso 1 1 calc R U . . .
C15C C 0.06026(13) 0.8117(2) 0.3839(2) 0.124(2) Uani 1 1 d D U . . .
N1C N 0.13589(8) 0.70818(15) 0.37865(11) 0.0485(7) Uani 1 1 d D U . . .
N8C N 0.19328(7) 0.65651(14) 0.39270(10) 0.0428(7) Uani 1 1 d D . . . .
F16C F 0.0440(3) 0.7849(6) 0.3517(4) 0.123(4) Uani 0.540(19) 1 d D U P A 1
F17C F 0.0580(3) 0.8728(3) 0.3811(7) 0.145(4) Uani 0.540(19) 1 d D U P A 1
F18C F 0.0409(3) 0.8021(8) 0.4202(3) 0.151(4) Uani 0.540(19) 1 d D U P A 1
F26C F 0.0401(3) 0.7711(5) 0.3652(6) 0.117(4) Uani 0.460(19) 1 d D U P A 2
F27C F 0.0626(3) 0.8579(6) 0.3539(6) 0.154(4) Uani 0.460(19) 1 d D U P A 2
F28C F 0.0460(3) 0.8367(10) 0.4184(4) 0.160(4) Uani 0.460(19) 1 d D U P A 2
C2 C 0.30914(8) 0.30380(15) 0.60342(10) 0.0394(7) Uani 1 1 d D . . . .
O2 O 0.32638(7) 0.26896(13) 0.63663(9) 0.0464(6) Uani 1 1 d D . . . .
C2D C 0.43300(12) 0.2603(2) 0.33149(15) 0.0627(11) Uani 1 1 d D U . . .
H2D H 0.422870 0.238306 0.307823 0.075 Uiso 1 1 calc R U . . .
C3D C 0.46485(12) 0.2850(3) 0.32639(15) 0.0731(13) Uani 1 1 d D U . . .
C4D C 0.48049(13) 0.3177(3) 0.35991(17) 0.0792(15) Uani 1 1 d D U . . .
H4D H 0.502372 0.335259 0.356135 0.095 Uiso 1 1 calc R U . . .
C5D C 0.46319(12) 0.3241(3) 0.39897(17) 0.0729(14) Uani 1 1 d D U . . .
H5D H 0.472992 0.345648 0.423044 0.088 Uiso 1 1 calc R U . . .
C6D C 0.43122(10) 0.2982(2) 0.40223(13) 0.0566(10) Uani 1 1 d D U . . .
C7D C 0.41029(10) 0.3033(2) 0.44143(13) 0.0548(10) Uani 1 1 d D . . . .
H7D H 0.418215 0.323605 0.467143 0.066 Uiso 1 1 calc R U . . .
C9D C 0.36080(9) 0.28388(16) 0.47920(11) 0.0421(8) Uani 1 1 d D . . . .
C10D C 0.36001(12) 0.23544(18) 0.50853(13) 0.0533(10) Uani 1 1 d D . . . .
H10D H 0.371083 0.197423 0.501716 0.064 Uiso 1 1 calc R U . . .
C11D C 0.34311(11) 0.24192(18) 0.54802(13) 0.0516(9) Uani 1 1 d D . . . .
H11D H 0.342479 0.207962 0.567957 0.062 Uiso 1 1 calc R U . . .
C12D C 0.32707(9) 0.29715(15) 0.55896(11) 0.0390(7) Uani 1 1 d D . . . .
C13D C 0.32732(10) 0.34466(18) 0.52856(12) 0.0466(8) Uani 1 1 d D . . . .
H13D H 0.315656 0.382217 0.534974 0.056 Uiso 1 1 calc R U . . .
C14D C 0.34426(10) 0.33897(17) 0.48863(12) 0.0470(8) Uani 1 1 d D . . . .
H14D H 0.344441 0.372405 0.468245 0.056 Uiso 1 1 calc R U . . .
C15D C 0.48246(13) 0.2760(3) 0.28311(18) 0.1027(18) Uani 1 1 d D U . . .
N1D N 0.41582(9) 0.26671(18) 0.36958(11) 0.0526(8) Uani 1 1 d D U . . .
N8D N 0.38079(8) 0.27906(15) 0.43959(10) 0.0441(7) Uani 1 1 d D . . . .
F16D F 0.4630(3) 0.2814(6) 0.2490(3) 0.125(3) Uani 0.565(9) 1 d D U P B 1
F17D F 0.49519(19) 0.2170(3) 0.2800(2) 0.097(2) Uani 0.565(9) 1 d D U P B 1
F18D F 0.5113(2) 0.3071(4) 0.2817(3) 0.121(3) Uani 0.565(9) 1 d D U P B 1
F26D F 0.4628(3) 0.2510(6) 0.2522(3) 0.101(3) Uani 0.435(9) 1 d D U P B 2
F27D F 0.5125(2) 0.2568(8) 0.2823(4) 0.136(4) Uani 0.435(9) 1 d D U P B 2
F28D F 0.4851(3) 0.3356(4) 0.2630(3) 0.118(3) Uani 0.435(9) 1 d D U P B 2
C2E C 0.08175(11) 0.1364(2) 0.58609(18) 0.0629(11) Uani 1 1 d D . . . .
H2E H 0.063911 0.160467 0.598235 0.076 Uiso 1 1 calc R U . . .
C3E C 0.07410(11) 0.0809(2) 0.5661(2) 0.0780(16) Uani 1 1 d D . . . .
C4E C 0.09955(13) 0.0444(3) 0.5489(3) 0.0873(18) Uani 1 1 d D . . . .
H4E H 0.094578 0.005689 0.535315 0.105 Uiso 1 1 calc R U . . .
C5E C 0.13225(13) 0.0655(2) 0.5520(2) 0.0817(17) Uani 1 1 d D . . . .
H5E H 0.150418 0.041459 0.540700 0.098 Uiso 1 1 calc R U . . .
C6E C 0.13846(10) 0.12242(19) 0.57186(17) 0.0586(10) Uani 1 1 d D . . . .
C7E C 0.17190(10) 0.1493(2) 0.57605(16) 0.0576(10) Uani 1 1 d D . . . .
H7E H 0.191452 0.128665 0.565234 0.069 Uiso 1 1 calc R U . . .
C9E C 0.20718(9) 0.22999(17) 0.59792(12) 0.0441(8) Uani 1 1 d D . . . .
C10E C 0.22452(10) 0.2319(2) 0.63693(12) 0.0501(9) Uani 1 1 d D . . . .
H10E H 0.214274 0.216207 0.662847 0.060 Uiso 1 1 calc R U . . .
C11E C 0.25694(9) 0.25669(19) 0.63880(12) 0.0451(8) Uani 1 1 d D . . . .
H11E H 0.268572 0.258264 0.666085 0.054 Uiso 1 1 calc R U . . .
C12E C 0.27267(8) 0.27937(16) 0.60090(11) 0.0406(7) Uani 1 1 d D . . . .
C13E C 0.25452(9) 0.27762(19) 0.56211(12) 0.0453(8) Uani 1 1 d D . . . .
H13E H 0.264465 0.293989 0.536187 0.054 Uiso 1 1 calc R U . . .
C14E C 0.22212(9) 0.2526(2) 0.55998(12) 0.0488(9) Uani 1 1 d D . . . .
H14E H 0.210336 0.250934 0.532802 0.059 Uiso 1 1 calc R U . . .
C15E C 0.03806(13) 0.0586(3) 0.5640(2) 0.121(3) Uani 1 1 d D . . . .
N1E N 0.11373(8) 0.15781(16) 0.58904(12) 0.0512(8) Uani 1 1 d D . . . .
N8E N 0.17384(8) 0.20263(15) 0.59517(11) 0.0464(7) Uani 1 1 d D . . . .
F16E F 0.01617(9) 0.1000(2) 0.5779(2) 0.1249(18) Uani 1 1 d D . . . .
F17E F 0.03377(13) 0.0077(2) 0.5883(3) 0.183(3) Uani 1 1 d D . . . .
F18E F 0.02978(12) 0.0426(3) 0.5234(2) 0.179(3) Uani 1 1 d D . . . .
C2F C 0.32685(11) 0.72656(19) 0.70869(14) 0.0524(9) Uani 1 1 d D . . . .
H2F H 0.339777 0.755033 0.691750 0.063 Uiso 1 1 calc R U . . .
C3F C 0.31140(13) 0.7472(2) 0.74639(15) 0.0639(12) Uani 1 1 d D . . . .
C4F C 0.29235(15) 0.7071(2) 0.77191(17) 0.0730(14) Uani 1 1 d D . . . .
H4F H 0.281922 0.720993 0.798221 0.088 Uiso 1 1 calc R U . . .
C5F C 0.28897(14) 0.6464(2) 0.75804(16) 0.0670(13) Uani 1 1 d D . . . .
H5F H 0.275827 0.617537 0.774349 0.080 Uiso 1 1 calc R U . . .
C6F C 0.30515(11) 0.62841(17) 0.71978(13) 0.0512(9) Uani 1 1 d D . . . .
C7F C 0.30369(11) 0.56596(18) 0.70230(13) 0.0509(9) Uani 1 1 d D . . . .
H7F H 0.290908 0.534149 0.716206 0.061 Uiso 1 1 calc R U . . .
C9F C 0.31757(9) 0.49355(15) 0.64910(11) 0.0416(7) Uani 1 1 d D . . . .
C10F C 0.34606(9) 0.45790(16) 0.64173(12) 0.0418(8) Uani 1 1 d D . . . .
H10F H 0.367906 0.474655 0.647286 0.050 Uiso 1 1 calc R U . . .
C11F C 0.34274(9) 0.39763(16) 0.62623(11) 0.0404(7) Uani 1 1 d D . . . .
H11F H 0.362424 0.373432 0.620868 0.049 Uiso 1 1 calc R U . . .
C12F C 0.31091(8) 0.37206(14) 0.61839(11) 0.0382(7) Uani 1 1 d D . . . .
C13F C 0.28264(9) 0.40881(16) 0.62504(14) 0.0460(8) Uani 1 1 d D . . . .
H13F H 0.260798 0.392354 0.619076 0.055 Uiso 1 1 calc R U . . .
C14F C 0.28574(9) 0.46965(17) 0.64036(14) 0.0464(8) Uani 1 1 d D . . . .
H14F H 0.266157 0.494505 0.644776 0.056 Uiso 1 1 calc R U . . .
C15F C 0.31588(12) 0.8138(2) 0.76009(15) 0.0783(16) Uani 1 1 d D . . . .
N1F N 0.32422(8) 0.66746(14) 0.69516(10) 0.0453(7) Uani 1 1 d D . . . .
N8F N 0.32057(8) 0.55560(14) 0.66694(10) 0.0424(6) Uani 1 1 d D . . . .
F16F F 0.33119(11) 0.84781(16) 0.73011(14) 0.1047(15) Uani 1 1 d D . . . .
F17F F 0.33445(11) 0.8179(2) 0.79665(14) 0.1122(15) Uani 1 1 d D . . . .
F18F F 0.28615(9) 0.84025(15) 0.76915(12) 0.0851(10) Uani 1 1 d D . . . .
F1G F 0.45702(19) 0.4768(3) 0.5527(3) 0.184(3) Uani 1 1 d D . . . .
F2G F 0.45742(16) 0.3955(3) 0.50742(19) 0.153(2) Uani 1 1 d D . . . .
F3G F 0.46874(18) 0.3796(4) 0.5782(2) 0.190(3) Uani 1 1 d D . . . .
F4G F 0.42225(15) 0.4287(3) 0.5987(2) 0.143(2) Uani 1 1 d D . . . .
F5G F 0.40874(19) 0.4425(5) 0.5265(3) 0.224(4) Uani 1 1 d D . . . .
F6G F 0.4203(2) 0.3472(3) 0.5512(3) 0.203(4) Uani 1 1 d D . . . .
P1G P 0.43898(6) 0.41242(12) 0.55249(9) 0.1172(8) Uani 1 1 d D . . . .
F1H F 0.4931(4) 0.5091(13) 0.3412(8) 0.155(5) Uani 0.163(5) 1 d D U P C 1
F2H F 0.4696(7) 0.5408(13) 0.2785(7) 0.158(5) Uani 0.163(5) 1 d D U P C 1
F3H F 0.4683(7) 0.4411(10) 0.2962(9) 0.158(5) Uani 0.163(5) 1 d D U P C 1
F4H F 0.4437(6) 0.4665(13) 0.3607(8) 0.156(5) Uani 0.163(5) 1 d D U P C 1
F5H F 0.4468(7) 0.5662(10) 0.3423(9) 0.159(6) Uani 0.163(5) 1 d D U P C 1
F6H F 0.4206(4) 0.4993(14) 0.2985(9) 0.161(5) Uani 0.163(5) 1 d D U P C 1
P1H P 0.4571(3) 0.5029(8) 0.3197(5) 0.143(4) Uani 0.163(5) 1 d D U P C 1
F1H' F 0.4754(3) 0.4499(6) 0.3344(4) 0.155(4) Uani 0.437(5) 1 d D U P C 2
F2H' F 0.4779(3) 0.5312(6) 0.2917(5) 0.159(4) Uani 0.437(5) 1 d D U P C 2
F3H' F 0.4725(2) 0.4421(6) 0.2620(4) 0.147(4) Uani 0.437(5) 1 d D U P C 2
F4H' F 0.4275(3) 0.4194(5) 0.3021(4) 0.172(4) Uani 0.437(5) 1 d D U P C 2
F5H' F 0.4287(3) 0.5145(6) 0.3316(4) 0.161(4) Uani 0.437(5) 1 d D U P C 2
F6H' F 0.4286(3) 0.5037(7) 0.2582(5) 0.159(4) Uani 0.437(5) 1 d D U P C 2
P1H' P 0.45102(14) 0.4787(3) 0.2977(2) 0.143(3) Uani 0.437(5) 1 d D U P C 2
C1I C 0.17361(18) -0.0567(3) 0.6478(2) 0.116(3) Uani 0.365(4) 1 d G U P D 1
F1I F 0.1586(2) -0.0652(4) 0.6866(3) 0.121(4) Uani 0.365(4) 1 d G U P D 1
F2I F 0.1904(3) -0.1085(3) 0.6379(4) 0.138(4) Uani 0.365(4) 1 d G U P D 1
F3I F 0.1493(2) -0.0490(5) 0.6179(3) 0.151(5) Uani 0.365(4) 1 d G U P D 1
O1I O 0.2129(3) 0.0166(5) 0.6039(2) 0.121(4) Uani 0.365(4) 1 d G U P D 1
O2I O 0.1787(2) 0.0598(3) 0.6624(3) 0.098(3) Uani 0.365(4) 1 d G U P D 1
O3I O 0.22687(17) -0.0053(4) 0.6803(3) 0.096(3) Uani 0.365(4) 1 d G U P D 1
S1I S 0.20151(15) 0.0108(2) 0.6488(2) 0.0891(16) Uani 0.365(4) 1 d G U P D 1
F1I' F 0.2074(5) 0.0164(9) 0.6014(4) 0.117(4) Uani 0.235(4) 1 d D U P D 2
F2I' F 0.1947(4) 0.0828(5) 0.6565(5) 0.101(4) Uani 0.235(4) 1 d D U P D 2
F3I' F 0.1609(3) 0.0061(9) 0.6406(6) 0.126(4) Uani 0.235(4) 1 d D U P D 2
F4I' F 0.2053(5) -0.0618(5) 0.6484(6) 0.119(4) Uani 0.235(4) 1 d D U P D 2
F5I' F 0.2381(3) 0.0201(7) 0.6632(5) 0.100(3) Uani 0.235(4) 1 d D U P D 2
F6I' F 0.1915(4) 0.0031(7) 0.7023(4) 0.108(4) Uani 0.235(4) 1 d D U P D 2
P1I' P 0.1996(3) 0.0102(5) 0.6521(3) 0.096(3) Uani 0.235(4) 1 d D U P D 2
C2S C 0.4751(2) 0.0857(5) 0.3154(4) 0.133(4) Uani 1 1 d D . . . .
C3S C 0.5058(2) 0.0431(6) 0.3195(6) 0.210(8) Uani 1 1 d D . . . .
H3S1 H 0.514856 0.045632 0.349374 0.315 Uiso 1 1 calc R U . . .
H3S2 H 0.523188 0.056179 0.298531 0.315 Uiso 1 1 calc R U . . .
H3S3 H 0.499033 0.000152 0.313176 0.315 Uiso 1 1 calc R U . . .
N1S N 0.4508(2) 0.1134(4) 0.3168(3) 0.140(3) Uani 1 1 d D . . . .
C2T C 0.4247(4) 0.3136(9) 0.6708(6) 0.127(6) Uani 0.5 1 d D . P . .
C3T C 0.4564(5) 0.3513(9) 0.6823(7) 0.133(6) Uani 0.5 1 d D . P . .
H3T1 H 0.475653 0.335482 0.665458 0.199 Uiso 0.5 1 calc R U P . .
H3T2 H 0.461113 0.347389 0.713731 0.199 Uiso 0.5 1 calc R U P . .
H3T3 H 0.452586 0.395166 0.674982 0.199 Uiso 0.5 1 calc R U P . .
N1T N 0.4000(3) 0.2909(8) 0.6604(5) 0.132(6) Uani 0.5 1 d D . P . .
C2U C 0.1942(3) -0.0088(5) 0.2215(4) 0.122(3) Uani 1 1 d D . . . .
C3U C 0.1559(2) -0.0127(5) 0.2198(3) 0.123(3) Uani 1 1 d D . . . .
H3U1 H 0.149127 -0.042895 0.197375 0.184 Uiso 1 1 calc R U . . .
H3U2 H 0.146585 0.028246 0.212501 0.184 Uiso 1 1 calc R U . . .
H3U3 H 0.147350 -0.025990 0.248470 0.184 Uiso 1 1 calc R U . . .
N1U N 0.2228(2) -0.0117(5) 0.2227(3) 0.140(3) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N8A Fe1 N8D 97.42(13) . .
N8A Fe1 N1A 80.23(13) . .
N8D Fe1 N1A 173.71(14) . .
N8A Fe1 N1E 172.98(14) . 2_556
N8D Fe1 N1E 88.66(15) . 2_556
N1A Fe1 N1E 94.07(14) . 2_556
N8A Fe1 N8E 94.73(13) . 2_556
N8D Fe1 N8E 95.05(13) . 2_556
N1A Fe1 N8E 90.97(14) . 2_556
N1E Fe1 N8E 81.18(13) 2_556 2_556
N8A Fe1 N1D 89.97(15) . .
N8D Fe1 N1D 80.67(13) . .
N1A Fe1 N1D 93.45(14) . .
N1E Fe1 N1D 94.50(15) 2_556 .
N8E Fe1 N1D 174.03(15) 2_556 .
N8C Fe2 N1F 89.74(14) 2_556 .
N8C Fe2 N8B 96.16(12) 2_556 .
N1F Fe2 N8B 174.08(14) . .
N8C Fe2 N8F 93.86(13) 2_556 .
N1F Fe2 N8F 80.84(12) . .
N8B Fe2 N8F 98.18(12) . .
N8C Fe2 N1C 80.75(13) 2_556 2_556
N1F Fe2 N1C 93.72(13) . 2_556
N8B Fe2 N1C 87.78(13) . 2_556
N8F Fe2 N1C 172.40(13) . 2_556
N8C Fe2 N1B 174.16(13) 2_556 .
N1F Fe2 N1B 93.47(13) . .
N8B Fe2 N1B 80.71(12) . .
N8F Fe2 N1B 91.47(13) . .
N1C Fe2 N1B 94.16(13) 2_556 .
O1 C1 C12A 108.1(3) . .
O1 C1 C12B 109.4(3) . .
C12A C1 C12B 110.5(3) . .
O1 C1 C12C 106.7(3) . .
C12A C1 C12C 112.3(3) . .
C12B C1 C12C 109.7(3) . .
N1A C2A C3A 121.3(4) . .
N1A C2A H2A 119.4 . .
C3A C2A H2A 119.4 . .
C2A C3A C4A 120.7(4) . .
C2A C3A C15A 119.3(4) . .
C4A C3A C15A 120.0(4) . .
C5A C4A C3A 118.3(4) . .
C5A C4A H4A 120.8 . .
C3A C4A H4A 120.8 . .
C4A C5A C6A 118.5(4) . .
C4A C5A H5A 120.7 . .
C6A C5A H5A 120.7 . .
N1A C6A C5A 123.1(4) . .
N1A C6A C7A 112.7(3) . .
C5A C6A C7A 124.2(4) . .
N8A C7A C6A 116.1(4) . .
N8A C7A H7A 122.0 . .
C6A C7A H7A 122.0 . .
C14A C9A C10A 119.3(3) . .
C14A C9A N8A 120.7(3) . .
C10A C9A N8A 119.9(3) . .
C11A C10A C9A 119.6(4) . .
C11A C10A H10A 120.2 . .
C9A C10A H10A 120.2 . .
C10A C11A C12A 121.8(4) . .
C10A C11A H11A 119.1 . .
C12A C11A H11A 119.1 . .
C13A C12A C11A 117.5(3) . .
C13A C12A C1 123.9(3) . .
C11A C12A C1 118.5(3) . .
C12A C13A C14A 121.0(3) . .
C12A C13A H13A 119.5 . .
C14A C13A H13A 119.5 . .
C9A C14A C13A 120.7(4) . .
C9A C14A H14A 119.7 . .
C13A C14A H14A 119.7 . .
F18A C15A F16A 107.7(4) . .
F18A C15A F17A 103.8(4) . .
F16A C15A F17A 109.5(4) . .
F18A C15A C3A 111.0(4) . .
F16A C15A C3A 112.8(4) . .
F17A C15A C3A 111.5(4) . .
C2A N1A C6A 118.1(3) . .
C2A N1A Fe1 126.9(3) . .
C6A N1A Fe1 115.0(2) . .
C7A N8A C9A 116.1(3) . .
C7A N8A Fe1 116.1(3) . .
C9A N8A Fe1 127.8(2) . .
N1B C2B C3B 121.9(4) . .
N1B C2B H2B 119.0 . .
C3B C2B H2B 119.0 . .
C2B C3B C4B 120.0(3) . .
C2B C3B C15B 119.4(3) . .
C4B C3B C15B 120.6(3) . .
C5B C4B C3B 118.3(4) . .
C5B C4B H4B 120.8 . .
C3B C4B H4B 120.8 . .
C4B C5B C6B 119.3(4) . .
C4B C5B H5B 120.3 . .
C6B C5B H5B 120.3 . .
N1B C6B C5B 122.2(3) . .
N1B C6B C7B 113.4(3) . .
C5B C6B C7B 124.4(3) . .
N8B C7B C6B 116.1(3) . .
N8B C7B H7B 122.0 . .
C6B C7B H7B 122.0 . .
C10B C9B C14B 119.2(3) . .
C10B C9B N8B 120.2(3) . .
C14B C9B N8B 120.6(3) . .
C9B C10B C11B 120.9(4) . .
C9B C10B H10B 119.5 . .
C11B C10B H10B 119.5 . .
C10B C11B C12B 121.1(3) . .
C10B C11B H11B 119.5 . .
C12B C11B H11B 119.5 . .
C13B C12B C11B 117.3(3) . .
C13B C12B C1 122.4(3) . .
C11B C12B C1 120.3(3) . .
C12B C13B C14B 121.9(4) . .
C12B C13B H13B 119.1 . .
C14B C13B H13B 119.1 . .
C9B C14B C13B 119.5(4) . .
C9B C14B H14B 120.2 . .
C13B C14B H14B 120.2 . .
F17B C15B F18B 106.8(4) . .
F17B C15B F16B 106.8(4) . .
F18B C15B F16B 105.4(4) . .
F17B C15B C3B 112.4(3) . .
F18B C15B C3B 112.2(4) . .
F16B C15B C3B 112.7(3) . .
C2B N1B C6B 118.2(3) . .
C2B N1B Fe2 128.1(3) . .
C6B N1B Fe2 113.7(2) . .
C7B N8B C9B 116.7(3) . .
C7B N8B Fe2 116.0(2) . .
C9B N8B Fe2 127.1(2) . .
N1C C2C C3C 120.8(4) . .
N1C C2C H2C 119.6 . .
C3C C2C H2C 119.6 . .
C2C C3C C4C 121.2(4) . .
C2C C3C C15C 119.3(4) . .
C4C C3C C15C 119.5(4) . .
C5C C4C C3C 118.1(5) . .
C5C C4C H4C 121.0 . .
C3C C4C H4C 121.0 . .
C4C C5C C6C 118.6(5) . .
C4C C5C H5C 120.7 . .
C6C C5C H5C 120.7 . .
N1C C6C C5C 123.6(4) . .
N1C C6C C7C 113.3(3) . .
C5C C6C C7C 123.1(4) . .
N8C C7C C6C 116.2(4) . .
N8C C7C H7C 121.9 . .
C6C C7C H7C 121.9 . .
C14C C9C C10C 119.4(3) . .
C14C C9C N8C 120.9(3) . .
C10C C9C N8C 119.7(3) . .
C11C C10C C9C 120.7(4) . .
C11C C10C H10C 119.7 . .
C9C C10C H10C 119.7 . .
C10C C11C C12C 120.9(3) . .
C10C C11C H11C 119.6 . .
C12C C11C H11C 119.6 . .
C11C C12C C13C 117.7(3) . .
C11C C12C C1 119.1(3) . .
C13C C12C C1 123.2(3) . .
C12C C13C C14C 121.6(3) . .
C12C C13C H13C 119.2 . .
C14C C13C H13C 119.2 . .
C9C C14C C13C 119.6(3) . .
C9C C14C H14C 120.2 . .
C13C C14C H14C 120.2 . .
F28C C15C F26C 111.1(8) . .
F16C C15C F17C 111.0(7) . .
F28C C15C F27C 105.7(7) . .
F26C C15C F27C 103.7(8) . .
F16C C15C F18C 105.6(7) . .
F17C C15C F18C 99.5(6) . .
F16C C15C C3C 114.4(6) . .
F28C C15C C3C 114.9(6) . .
F26C C15C C3C 113.3(6) . .
F17C C15C C3C 114.8(6) . .
F27C C15C C3C 107.1(6) . .
F18C C15C C3C 110.1(6) . .
C2C N1C C6C 117.7(3) . .
C2C N1C Fe2 128.5(3) . 2_556
C6C N1C Fe2 113.8(2) . 2_556
C7C N8C C9C 115.4(3) . .
C7C N8C Fe2 115.9(3) . 2_556
C9C N8C Fe2 128.6(2) . 2_556
O2 C2 C12E 107.6(3) . .
O2 C2 C12D 110.8(3) . .
C12E C2 C12D 111.0(3) . .
O2 C2 C12F 105.6(3) . .
C12E C2 C12F 112.5(3) . .
C12D C2 C12F 109.2(3) . .
N1D C2D C3D 121.2(4) . .
N1D C2D H2D 119.4 . .
C3D C2D H2D 119.4 . .
C2D C3D C4D 121.4(4) . .
C2D C3D C15D 118.3(4) . .
C4D C3D C15D 120.4(4) . .
C5D C4D C3D 117.7(4) . .
C5D C4D H4D 121.1 . .
C3D C4D H4D 121.1 . .
C4D C5D C6D 118.4(5) . .
C4D C5D H5D 120.8 . .
C6D C5D H5D 120.8 . .
N1D C6D C5D 124.0(4) . .
N1D C6D C7D 112.8(3) . .
C5D C6D C7D 123.2(4) . .
N8D C7D C6D 116.9(4) . .
N8D C7D H7D 121.6 . .
C6D C7D H7D 121.6 . .
C10D C9D C14D 120.2(3) . .
C10D C9D N8D 120.1(3) . .
C14D C9D N8D 119.5(3) . .
C9D C10D C11D 120.1(3) . .
C9D C10D H10D 120.0 . .
C11D C10D H10D 120.0 . .
C10D C11D C12D 121.1(3) . .
C10D C11D H11D 119.5 . .
C12D C11D H11D 119.5 . .
C13D C12D C11D 118.0(3) . .
C13D C12D C2 121.8(3) . .
C11D C12D C2 120.2(3) . .
C12D C13D C14D 121.7(3) . .
C12D C13D H13D 119.2 . .
C14D C13D H13D 119.2 . .
C9D C14D C13D 118.9(3) . .
C9D C14D H14D 120.5 . .
C13D C14D H14D 120.5 . .
F16D C15D F18D 116.0(7) . .
F27D C15D F26D 113.8(9) . .
F16D C15D F17D 104.2(6) . .
F18D C15D F17D 98.7(5) . .
F27D C15D F28D 102.5(8) . .
F26D C15D F28D 95.8(8) . .
F27D C15D C3D 119.8(7) . .
F16D C15D C3D 114.6(6) . .
F18D C15D C3D 111.2(5) . .
F26D C15D C3D 113.7(6) . .
F17D C15D C3D 110.5(5) . .
F28D C15D C3D 107.2(5) . .
C6D N1D C2D 117.3(4) . .
C6D N1D Fe1 114.4(2) . .
C2D N1D Fe1 128.3(3) . .
C7D N8D C9D 115.7(3) . .
C7D N8D Fe1 115.2(2) . .
C9D N8D Fe1 129.0(2) . .
N1E C2E C3E 122.2(4) . .
N1E C2E H2E 118.9 . .
C3E C2E H2E 118.9 . .
C2E C3E C4E 120.2(4) . .
C2E C3E C15E 120.3(4) . .
C4E C3E C15E 119.5(4) . .
C5E C4E C3E 118.1(5) . .
C5E C4E H4E 120.9 . .
C3E C4E H4E 120.9 . .
C4E C5E C6E 119.2(5) . .
C4E C5E H5E 120.4 . .
C6E C5E H5E 120.4 . .
N1E C6E C5E 122.7(4) . .
N1E C6E C7E 113.8(4) . .
C5E C6E C7E 123.5(4) . .
N8E C7E C6E 116.7(4) . .
N8E C7E H7E 121.7 . .
C6E C7E H7E 121.7 . .
C10E C9E C14E 120.0(3) . .
C10E C9E N8E 121.1(3) . .
C14E C9E N8E 118.9(3) . .
C9E C10E C11E 120.5(3) . .
C9E C10E H10E 119.8 . .
C11E C10E H10E 119.8 . .
C10E C11E C12E 120.7(3) . .
C10E C11E H11E 119.7 . .
C12E C11E H11E 119.7 . .
C13E C12E C11E 117.8(3) . .
C13E C12E C2 122.5(3) . .
C11E C12E C2 119.7(3) . .
C12E C13E C14E 121.8(3) . .
C12E C13E H13E 119.1 . .
C14E C13E H13E 119.1 . .
C9E C14E C13E 119.3(3) . .
C9E C14E H14E 120.3 . .
C13E C14E H14E 120.3 . .
F16E C15E F18E 108.3(5) . .
F16E C15E F17E 107.1(5) . .
F18E C15E F17E 105.9(5) . .
F16E C15E C3E 113.2(4) . .
F18E C15E C3E 110.8(5) . .
F17E C15E C3E 111.1(5) . .
C6E N1E C2E 117.5(4) . .
C6E N1E Fe1 113.9(2) . 2_556
C2E N1E Fe1 128.6(3) . 2_556
C7E N8E C9E 116.2(3) . .
C7E N8E Fe1 114.5(3) . 2_556
C9E N8E Fe1 129.2(3) . 2_556
N1F C2F C3F 121.9(4) . .
N1F C2F H2F 119.0 . .
C3F C2F H2F 119.0 . .
C2F C3F C4F 120.7(4) . .
C2F C3F C15F 119.2(4) . .
C4F C3F C15F 120.1(4) . .
C5F C4F C3F 118.0(4) . .
C5F C4F H4F 121.0 . .
C3F C4F H4F 121.0 . .
C4F C5F C6F 118.6(4) . .
C4F C5F H5F 120.7 . .
C6F C5F H5F 120.7 . .
N1F C6F C5F 123.4(4) . .
N1F C6F C7F 113.1(3) . .
C5F C6F C7F 123.5(4) . .
N8F C7F C6F 116.7(3) . .
N8F C7F H7F 121.7 . .
C6F C7F H7F 121.7 . .
C10F C9F C14F 120.2(3) . .
C10F C9F N8F 120.5(3) . .
C14F C9F N8F 119.3(3) . .
C9F C10F C11F 119.8(3) . .
C9F C10F H10F 120.1 . .
C11F C10F H10F 120.1 . .
C10F C11F C12F 120.9(3) . .
C10F C11F H11F 119.6 . .
C12F C11F H11F 119.6 . .
C13F C12F C11F 118.6(3) . .
C13F C12F C2 123.5(3) . .
C11F C12F C2 117.9(3) . .
C12F C13F C14F 121.0(3) . .
C12F C13F H13F 119.5 . .
C14F C13F H13F 119.5 . .
C9F C14F C13F 119.5(3) . .
C9F C14F H14F 120.3 . .
C13F C14F H14F 120.3 . .
F16F C15F F18F 108.2(4) . .
F16F C15F F17F 106.8(4) . .
F18F C15F F17F 106.3(4) . .
F16F C15F C3F 113.0(3) . .
F18F C15F C3F 111.2(4) . .
F17F C15F C3F 111.1(4) . .
C2F N1F C6F 117.4(3) . .
C2F N1F Fe2 128.1(3) . .
C6F N1F Fe2 114.5(2) . .
C7F N8F C9F 115.6(3) . .
C7F N8F Fe2 114.8(3) . .
C9F N8F Fe2 129.5(2) . .
F1G P1G F5G 89.1(5) . .
F1G P1G F3G 93.1(5) . .
F5G P1G F3G 177.8(5) . .
F1G P1G F6G 178.7(5) . .
F5G P1G F6G 89.9(5) . .
F3G P1G F6G 87.9(5) . .
F1G P1G F4G 89.6(3) . .
F5G P1G F4G 92.2(5) . .
F3G P1G F4G 88.2(4) . .
F6G P1G F4G 91.3(4) . .
F1G P1G F2G 89.8(4) . .
F5G P1G F2G 90.5(5) . .
F3G P1G F2G 89.1(4) . .
F6G P1G F2G 89.4(4) . .
F4G P1G F2G 177.2(4) . .
F4H P1H F1H 91.0(9) . .
F4H P1H F3H 92.0(9) . .
F1H P1H F3H 90.4(9) . .
F4H P1H F2H 178.2(11) . .
F1H P1H F2H 90.3(9) . .
F3H P1H F2H 89.2(9) . .
F4H P1H F5H 89.7(9) . .
F1H P1H F5H 89.0(9) . .
F3H P1H F5H 178.1(11) . .
F2H P1H F5H 89.1(9) . .
F4H P1H F6H 89.5(9) . .
F1H P1H F6H 177.9(11) . .
F3H P1H F6H 91.6(9) . .
F2H P1H F6H 89.1(9) . .
F5H P1H F6H 89.0(9) . .
F5H' P1H' F2H' 96.1(8) . .
F5H' P1H' F4H' 90.6(7) . .
F2H' P1H' F4H' 172.6(7) . .
F5H' P1H' F6H' 91.1(8) . .
F2H' P1H' F6H' 92.6(6) . .
F4H' P1H' F6H' 90.6(7) . .
F5H' P1H' F3H' 177.8(8) . .
F2H' P1H' F3H' 85.0(7) . .
F4H' P1H' F3H' 88.5(6) . .
F6H' P1H' F3H' 86.9(7) . .
F5H' P1H' F1H' 93.9(7) . .
F2H' P1H' F1H' 87.3(7) . .
F4H' P1H' F1H' 89.0(6) . .
F6H' P1H' F1H' 175.0(8) . .
F3H' P1H' F1H' 88.1(6) . .
F3I C1I F2I 107.9 . .
F3I C1I F1I 107.6 . .
F2I C1I F1I 107.9 . .
F3I C1I S1I 110.4 . .
F2I C1I S1I 111.6 . .
F1I C1I S1I 111.3 . .
O3I S1I O1I 116.0 . .
O3I S1I O2I 114.8 . .
O1I S1I O2I 113.8 . .
O3I S1I C1I 104.0 . .
O1I S1I C1I 104.0 . .
O2I S1I C1I 101.9 . .
F4I' P1I' F3I' 93.9(9) . .
F4I' P1I' F5I' 90.6(8) . .
F3I' P1I' F5I' 175.4(9) . .
F4I' P1I' F6I' 90.2(8) . .
F3I' P1I' F6I' 90.7(8) . .
F5I' P1I' F6I' 90.0(8) . .
F4I' P1I' F2I' 178.7(11) . .
F3I' P1I' F2I' 87.3(8) . .
F5I' P1I' F2I' 88.1(8) . .
F6I' P1I' F2I' 89.3(7) . .
F4I' P1I' F1I' 89.1(8) . .
F3I' P1I' F1I' 88.7(8) . .
F5I' P1I' F1I' 90.6(8) . .
F6I' P1I' F1I' 179.1(11) . .
F2I' P1I' F1I' 91.4(8) . .
N1S C2S C3S 171.4(14) . .
C2S C3S H3S1 109.5 . .
C2S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
C2S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
N1T C2T C3T 173(2) . .
C2T C3T H3T1 109.5 . .
C2T C3T H3T2 109.5 . .
H3T1 C3T H3T2 109.5 . .
C2T C3T H3T3 109.5 . .
H3T1 C3T H3T3 109.5 . .
H3T2 C3T H3T3 109.5 . .
N1U C2U C3U 173.6(12) . .
C2U C3U H3U1 109.5 . .
C2U C3U H3U2 109.5 . .
H3U1 C3U H3U2 109.5 . .
C2U C3U H3U3 109.5 . .
H3U1 C3U H3U3 109.5 . .
H3U2 C3U H3U3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N8A 1.968(3) .
Fe1 N8D 1.971(3) .
Fe1 N1A 1.977(3) .
Fe1 N1E 1.974(4) 2_556
Fe1 N8E 1.975(3) 2_556
Fe1 N1D 1.981(4) .
Fe2 N8C 1.966(3) 2_556
Fe2 N1F 1.966(3) .
Fe2 N8B 1.968(3) .
Fe2 N8F 1.979(3) .
Fe2 N1C 1.986(3) 2_556
Fe2 N1B 1.986(3) .
C1 O1 1.434(4) .
C1 C12A 1.523(4) .
C1 C12B 1.529(4) .
C1 C12C 1.542(4) .
C2A N1A 1.342(5) .
C2A C3A 1.377(5) .
C2A H2A 0.9500 .
C3A C4A 1.380(6) .
C3A C15A 1.499(5) .
C4A C5A 1.378(5) .
C4A H4A 0.9500 .
C5A C6A 1.383(5) .
C5A H5A 0.9500 .
C6A N1A 1.349(5) .
C6A C7A 1.456(5) .
C7A N8A 1.283(5) .
C7A H7A 0.9500 .
C9A C14A 1.372(5) .
C9A C10A 1.382(5) .
C9A N8A 1.442(4) .
C10A C11A 1.373(5) .
C10A H10A 0.9500 .
C11A C12A 1.389(4) .
C11A H11A 0.9500 .
C12A C13A 1.380(5) .
C13A C14A 1.378(5) .
C13A H13A 0.9500 .
C14A H14A 0.9500 .
C15A F18A 1.320(5) .
C15A F16A 1.321(5) .
C15A F17A 1.336(5) .
C2B N1B 1.342(4) .
C2B C3B 1.379(5) .
C2B H2B 0.9500 .
C3B C4B 1.387(5) .
C3B C15B 1.495(5) .
C4B C5B 1.378(5) .
C4B H4B 0.9500 .
C5B C6B 1.383(5) .
C5B H5B 0.9500 .
C6B N1B 1.358(4) .
C6B C7B 1.457(4) .
C7B N8B 1.280(4) .
C7B H7B 0.9500 .
C9B C10B 1.369(5) .
C9B C14B 1.380(5) .
C9B N8B 1.442(4) .
C10B C11B 1.375(5) .
C10B H10B 0.9500 .
C11B C12B 1.389(5) .
C11B H11B 0.9500 .
C12B C13B 1.378(4) .
C13B C14B 1.388(5) .
C13B H13B 0.9500 .
C14B H14B 0.9500 .
C15B F17B 1.317(4) .
C15B F18B 1.325(5) .
C15B F16B 1.328(4) .
C2C N1C 1.347(5) .
C2C C3C 1.382(5) .
C2C H2C 0.9500 .
C3C C4C 1.384(6) .
C3C C15C 1.494(5) .
C4C C5C 1.371(6) .
C4C H4C 0.9500 .
C5C C6C 1.379(5) .
C5C H5C 0.9500 .
C6C N1C 1.357(5) .
C6C C7C 1.456(5) .
C7C N8C 1.281(5) .
C7C H7C 0.9500 .
C9C C14C 1.370(4) .
C9C C10C 1.382(4) .
C9C N8C 1.444(4) .
C10C C11C 1.374(5) .
C10C H10C 0.9500 .
C11C C12C 1.385(4) .
C11C H11C 0.9500 .
C12C C13C 1.385(4) .
C13C C14C 1.389(5) .
C13C H13C 0.9500 .
C14C H14C 0.9500 .
C15C F16C 1.305(6) .
C15C F28C 1.308(6) .
C15C F26C 1.313(6) .
C15C F17C 1.320(5) .
C15C F27C 1.353(6) .
C15C F18C 1.360(6) .
C2 O2 1.431(4) .
C2 C12E 1.535(4) .
C2 C12D 1.536(4) .
C2 C12F 1.538(4) .
C2D N1D 1.352(4) .
C2D C3D 1.374(5) .
C2D H2D 0.9500 .
C3D C4D 1.385(6) .
C3D C15D 1.504(5) .
C4D C5D 1.380(5) .
C4D H4D 0.9500 .
C5D C6D 1.384(5) .
C5D H5D 0.9500 .
C6D N1D 1.347(5) .
C6D C7D 1.458(4) .
C7D N8D 1.277(5) .
C7D H7D 0.9500 .
C9D C10D 1.372(5) .
C9D C14D 1.383(5) .
C9D N8D 1.447(4) .
C10D C11D 1.384(5) .
C10D H10D 0.9500 .
C11D C12D 1.387(5) .
C11D H11D 0.9500 .
C12D C13D 1.379(4) .
C13D C14D 1.395(4) .
C13D H13D 0.9500 .
C14D H14D 0.9500 .
C15D F27D 1.257(8) .
C15D F16D 1.296(6) .
C15D F18D 1.322(5) .
C15D F26D 1.333(8) .
C15D F17D 1.366(5) .
C15D F28D 1.425(8) .
C2E N1E 1.348(5) .
C2E C3E 1.371(5) .
C2E H2E 0.9500 .
C3E C4E 1.380(6) .
C3E C15E 1.504(5) .
C4E C5E 1.373(6) .
C4E H4E 0.9500 .
C5E C6E 1.386(5) .
C5E H5E 0.9500 .
C6E N1E 1.345(5) .
C6E C7E 1.448(5) .
C7E N8E 1.288(5) .
C7E H7E 0.9500 .
C9E C10E 1.372(5) .
C9E C14E 1.387(4) .
C9E N8E 1.445(4) .
C10E C11E 1.388(5) .
C10E H10E 0.9500 .
C11E C12E 1.400(4) .
C11E H11E 0.9500 .
C12E C13E 1.382(4) .
C13E C14E 1.390(5) .
C13E H13E 0.9500 .
C14E H14E 0.9500 .
C15E F16E 1.311(5) .
C15E F18E 1.325(5) .
C15E F17E 1.332(5) .
C2F N1F 1.340(4) .
C2F C3F 1.375(5) .
C2F H2F 0.9500 .
C3F C4F 1.385(6) .
C3F C15F 1.500(5) .
C4F C5F 1.378(6) .
C4F H4F 0.9500 .
C5F C6F 1.385(5) .
C5F H5F 0.9500 .
C6F N1F 1.355(5) .
C6F C7F 1.445(5) .
C7F N8F 1.287(4) .
C7F H7F 0.9500 .
C9F C10F 1.380(4) .
C9F C14F 1.384(5) .
C9F N8F 1.445(4) .
C10F C11F 1.385(4) .
C10F H10F 0.9500 .
C11F C12F 1.392(4) .
C11F H11F 0.9500 .
C12F C13F 1.383(4) .
C13F C14F 1.394(5) .
C13F H13F 0.9500 .
C14F H14F 0.9500 .
C15F F16F 1.318(5) .
C15F F18F 1.334(5) .
C15F F17F 1.336(5) .
F1G P1G 1.556(6) .
F2G P1G 1.597(6) .
F3G P1G 1.578(6) .
F4G P1G 1.595(5) .
F5G P1G 1.571(6) .
F6G P1G 1.585(6) .
F1H P1H 1.570(10) .
F2H P1H 1.576(10) .
F3H P1H 1.574(10) .
F4H P1H 1.567(10) .
F5H P1H 1.577(10) .
F6H P1H 1.582(10) .
F1H' P1H' 1.598(8) .
F2H' P1H' 1.561(9) .
F3H' P1H' 1.590(8) .
F4H' P1H' 1.583(9) .
F5H' P1H' 1.561(8) .
F6H' P1H' 1.588(12) .
C1I F3I 1.3306 .
C1I F2I 1.3308 .
C1I F1I 1.3354 .
C1I S1I 1.8216 .
O1I S1I 1.4458 .
O2I S1I 1.4481 .
O3I S1I 1.4289 .
F1I' P1I' 1.581(9) .
F2I' P1I' 1.579(9) .
F3I' P1I' 1.569(10) .
F4I' P1I' 1.568(9) .
F5I' P1I' 1.571(9) .
F6I' P1I' 1.570(9) .
C2S N1S 1.131(9) .
C2S C3S 1.524(11) .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
C2T N1T 1.137(11) .
C2T C3T 1.530(13) .
C3T H3T1 0.9800 .
C3T H3T2 0.9800 .
C3T H3T3 0.9800 .
C2U N1U 1.132(10) .
C2U C3U 1.513(11) .
C3U H3U1 0.9800 .
C3U H3U2 0.9800 .
C3U H3U3 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N1A C2A C3A C4A -1.3(8) .
N1A C2A C3A C15A 178.0(4) .
C2A C3A C4A C5A 1.6(9) .
C15A C3A C4A C5A -177.7(5) .
C3A C4A C5A C6A -0.7(9) .
C4A C5A C6A N1A -0.7(8) .
C4A C5A C6A C7A 178.0(5) .
N1A C6A C7A N8A -0.1(6) .
C5A C6A C7A N8A -178.9(5) .
C14A C9A C10A C11A -0.1(7) .
N8A C9A C10A C11A 179.1(4) .
C9A C10A C11A C12A -2.2(8) .
C10A C11A C12A C13A 3.2(7) .
C10A C11A C12A C1 -177.1(4) .
O1 C1 C12A C13A -134.7(4) .
C12B C1 C12A C13A 105.6(4) .
C12C C1 C12A C13A -17.3(5) .
O1 C1 C12A C11A 45.6(5) .
C12B C1 C12A C11A -74.1(4) .
C12C C1 C12A C11A 163.0(4) .
C11A C12A C13A C14A -2.0(7) .
C1 C12A C13A C14A 178.4(4) .
C10A C9A C14A C13A 1.3(8) .
N8A C9A C14A C13A -177.9(4) .
C12A C13A C14A C9A -0.3(8) .
C2A C3A C15A F18A 123.3(5) .
C4A C3A C15A F18A -57.4(7) .
C2A C3A C15A F16A 2.3(7) .
C4A C3A C15A F16A -178.4(6) .
C2A C3A C15A F17A -121.5(5) .
C4A C3A C15A F17A 57.9(7) .
C3A C2A N1A C6A 0.0(7) .
C3A C2A N1A Fe1 -177.7(4) .
C5A C6A N1A C2A 1.0(7) .
C7A C6A N1A C2A -177.8(4) .
C5A C6A N1A Fe1 178.9(4) .
C7A C6A N1A Fe1 0.1(5) .
C6A C7A N8A C9A 178.3(4) .
C6A C7A N8A Fe1 0.1(5) .
C14A C9A N8A C7A 74.1(5) .
C10A C9A N8A C7A -105.1(5) .
C14A C9A N8A Fe1 -107.9(4) .
C10A C9A N8A Fe1 72.9(5) .
N1B C2B C3B C4B 0.6(7) .
N1B C2B C3B C15B 179.2(4) .
C2B C3B C4B C5B -1.1(7) .
C15B C3B C4B C5B -179.7(4) .
C3B C4B C5B C6B 1.0(6) .
C4B C5B C6B N1B -0.4(6) .
C4B C5B C6B C7B -179.3(4) .
N1B C6B C7B N8B -1.2(5) .
C5B C6B C7B N8B 177.9(4) .
C14B C9B C10B C11B -0.3(8) .
N8B C9B C10B C11B 179.7(4) .
C9B C10B C11B C12B -1.7(8) .
C10B C11B C12B C13B 2.9(7) .
C10B C11B C12B C1 -179.0(4) .
O1 C1 C12B C13B -150.6(4) .
C12A C1 C12B C13B -31.6(5) .
C12C C1 C12B C13B 92.7(5) .
O1 C1 C12B C11B 31.4(5) .
C12A C1 C12B C11B 150.3(4) .
C12C C1 C12B C11B -85.3(4) .
C11B C12B C13B C14B -2.1(8) .
C1 C12B C13B C14B 179.7(5) .
C10B C9B C14B C13B 1.1(8) .
N8B C9B C14B C13B -178.9(4) .
C12B C13B C14B C9B 0.2(8) .
C2B C3B C15B F17B -99.4(5) .
C4B C3B C15B F17B 79.2(5) .
C2B C3B C15B F18B 140.2(4) .
C4B C3B C15B F18B -41.2(6) .
C2B C3B C15B F16B 21.4(6) .
C4B C3B C15B F16B -160.0(4) .
C3B C2B N1B C6B 0.0(6) .
C3B C2B N1B Fe2 -179.1(3) .
C5B C6B N1B C2B -0.1(6) .
C7B C6B N1B C2B 178.9(3) .
C5B C6B N1B Fe2 179.1(3) .
C7B C6B N1B Fe2 -1.9(4) .
C6B C7B N8B C9B 179.1(3) .
C6B C7B N8B Fe2 3.7(4) .
C10B C9B N8B C7B -95.4(5) .
C14B C9B N8B C7B 84.6(5) .
C10B C9B N8B Fe2 79.4(5) .
C14B C9B N8B Fe2 -100.6(4) .
N1C C2C C3C C4C -0.1(11) .
N1C C2C C3C C15C -177.2(5) .
C2C C3C C4C C5C 2.6(13) .
C15C C3C C4C C5C 179.7(8) .
C3C C4C C5C C6C -3.3(14) .
C4C C5C C6C N1C 1.6(12) .
C4C C5C C6C C7C -175.9(7) .
N1C C6C C7C N8C -0.8(7) .
C5C C6C C7C N8C 176.9(6) .
C14C C9C C10C C11C -3.5(8) .
N8C C9C C10C C11C 175.4(5) .
C9C C10C C11C C12C 0.8(9) .
C10C C11C C12C C13C 2.1(8) .
C10C C11C C12C C1 -177.6(5) .
O1 C1 C12C C11C 24.8(5) .
C12A C1 C12C C11C -93.5(4) .
C12B C1 C12C C11C 143.2(4) .
O1 C1 C12C C13C -154.9(4) .
C12A C1 C12C C13C 86.8(4) .
C12B C1 C12C C13C -36.5(5) .
C11C C12C C13C C14C -2.4(7) .
C1 C12C C13C C14C 177.3(4) .
C10C C9C C14C C13C 3.2(7) .
N8C C9C C14C C13C -175.7(4) .
C12C C13C C14C C9C -0.3(8) .
C2C C3C C15C F16C -12.9(13) .
C4C C3C C15C F16C 169.9(11) .
C2C C3C C15C F28C 141.8(12) .
C4C C3C C15C F28C -35.4(13) .
C2C C3C C15C F26C 12.6(13) .
C4C C3C C15C F26C -164.6(12) .
C2C C3C C15C F17C -143.0(11) .
C4C C3C C15C F17C 39.9(12) .
C2C C3C C15C F27C -101.1(11) .
C4C C3C C15C F27C 81.7(11) .
C2C C3C C15C F18C 105.7(10) .
C4C C3C C15C F18C -71.5(11) .
C3C C2C N1C C6C -1.7(8) .
C3C C2C N1C Fe2 176.3(4) 2_556
C5C C6C N1C C2C 0.9(8) .
C7C C6C N1C C2C 178.7(4) .
C5C C6C N1C Fe2 -177.3(6) 2_556
C7C C6C N1C Fe2 0.4(5) 2_556
C6C C7C N8C C9C 177.4(4) .
C6C C7C N8C Fe2 0.8(6) 2_556
C14C C9C N8C C7C 80.7(5) .
C10C C9C N8C C7C -98.2(5) .
C14C C9C N8C Fe2 -103.2(4) 2_556
C10C C9C N8C Fe2 77.8(5) 2_556
N1D C2D C3D C4D -0.5(9) .
N1D C2D C3D C15D 179.9(5) .
C2D C3D C4D C5D 0.9(10) .
C15D C3D C4D C5D -179.5(6) .
C3D C4D C5D C6D -0.8(10) .
C4D C5D C6D N1D 0.3(9) .
C4D C5D C6D C7D -178.4(6) .
N1D C6D C7D N8D -1.2(7) .
C5D C6D C7D N8D 177.7(5) .
C14D C9D C10D C11D -1.1(7) .
N8D C9D C10D C11D 174.8(4) .
C9D C10D C11D C12D -0.7(7) .
C10D C11D C12D C13D 2.5(7) .
C10D C11D C12D C2 -178.6(4) .
O2 C2 C12D C13D -147.8(4) .
C12E C2 C12D C13D 92.8(4) .
C12F C2 C12D C13D -31.9(5) .
O2 C2 C12D C11D 33.4(5) .
C12E C2 C12D C11D -86.0(4) .
C12F C2 C12D C11D 149.3(4) .
C11D C12D C13D C14D -2.6(6) .
C2 C12D C13D C14D 178.5(4) .
C10D C9D C14D C13D 1.0(6) .
N8D C9D C14D C13D -175.0(4) .
C12D C13D C14D C9D 0.9(7) .
C2D C3D C15D F27D -131.4(11) .
C4D C3D C15D F27D 49.0(12) .
C2D C3D C15D F16D 40.0(9) .
C4D C3D C15D F16D -139.7(8) .
C2D C3D C15D F18D 174.0(7) .
C4D C3D C15D F18D -5.6(9) .
C2D C3D C15D F26D 8.1(10) .
C4D C3D C15D F26D -171.5(9) .
C2D C3D C15D F17D -77.4(7) .
C4D C3D C15D F17D 102.9(7) .
C2D C3D C15D F28D 112.7(8) .
C4D C3D C15D F28D -66.9(9) .
C5D C6D N1D C2D 0.1(8) .
C7D C6D N1D C2D 179.0(4) .
C5D C6D N1D Fe1 -179.5(5) .
C7D C6D N1D Fe1 -0.7(5) .
C3D C2D N1D C6D -0.1(8) .
C3D C2D N1D Fe1 179.5(4) .
C6D C7D N8D C9D 179.0(4) .
C6D C7D N8D Fe1 2.5(6) .
C10D C9D N8D C7D -96.2(5) .
C14D C9D N8D C7D 79.7(5) .
C10D C9D N8D Fe1 79.7(5) .
C14D C9D N8D Fe1 -104.4(4) .
N1E C2E C3E C4E 1.2(10) .
N1E C2E C3E C15E 179.3(5) .
C2E C3E C4E C5E -0.7(11) .
C15E C3E C4E C5E -178.8(7) .
C3E C4E C5E C6E -0.4(12) .
C4E C5E C6E N1E 1.1(10) .
C4E C5E C6E C7E -178.9(6) .
N1E C6E C7E N8E -0.2(7) .
C5E C6E C7E N8E 179.8(6) .
C14E C9E C10E C11E 0.4(6) .
N8E C9E C10E C11E 178.1(4) .
C9E C10E C11E C12E -0.8(6) .
C10E C11E C12E C13E 1.6(6) .
C10E C11E C12E C2 -177.2(4) .
O2 C2 C12E C13E -147.0(3) .
C12D C2 C12E C13E -25.6(5) .
C12F C2 C12E C13E 97.1(4) .
O2 C2 C12E C11E 31.7(4) .
C12D C2 C12E C11E 153.1(3) .
C12F C2 C12E C11E -84.1(4) .
C11E C12E C13E C14E -2.0(6) .
C2 C12E C13E C14E 176.8(4) .
C10E C9E C14E C13E -0.7(6) .
N8E C9E C14E C13E -178.5(4) .
C12E C13E C14E C9E 1.5(7) .
C2E C3E C15E F16E 7.7(9) .
C4E C3E C15E F16E -174.2(7) .
C2E C3E C15E F18E 129.6(7) .
C4E C3E C15E F18E -52.3(9) .
C2E C3E C15E F17E -112.9(7) .
C4E C3E C15E F17E 65.2(8) .
C5E C6E N1E C2E -0.7(8) .
C7E C6E N1E C2E 179.3(5) .
C5E C6E N1E Fe1 179.3(5) 2_556
C7E C6E N1E Fe1 -0.7(5) 2_556
C3E C2E N1E C6E -0.5(8) .
C3E C2E N1E Fe1 179.5(4) 2_556
C6E C7E N8E C9E -178.1(4) .
C6E C7E N8E Fe1 0.9(6) 2_556
C10E C9E N8E C7E -106.6(5) .
C14E C9E N8E C7E 71.1(5) .
C10E C9E N8E Fe1 74.5(5) 2_556
C14E C9E N8E Fe1 -107.7(4) 2_556
N1F C2F C3F C4F 0.0(8) .
N1F C2F C3F C15F 178.9(4) .
C2F C3F C4F C5F -1.0(9) .
C15F C3F C4F C5F -179.9(5) .
C3F C4F C5F C6F 1.0(9) .
C4F C5F C6F N1F 0.0(9) .
C4F C5F C6F C7F 179.4(5) .
N1F C6F C7F N8F 0.9(6) .
C5F C6F C7F N8F -178.6(5) .
C14F C9F C10F C11F -1.1(6) .
N8F C9F C10F C11F 177.5(3) .
C9F C10F C11F C12F -0.8(5) .
C10F C11F C12F C13F 2.1(5) .
C10F C11F C12F C2 -177.0(3) .
O2 C2 C12F C13F -122.5(4) .
C12E C2 C12F C13F -5.4(5) .
C12D C2 C12F C13F 118.3(4) .
O2 C2 C12F C11F 56.6(4) .
C12E C2 C12F C11F 173.6(3) .
C12D C2 C12F C11F -62.6(4) .
C11F C12F C13F C14F -1.7(6) .
C2 C12F C13F C14F 177.3(3) .
C10F C9F C14F C13F 1.5(6) .
N8F C9F C14F C13F -177.1(4) .
C12F C13F C14F C9F -0.1(6) .
C2F C3F C15F F16F 8.5(7) .
C4F C3F C15F F16F -172.5(5) .
C2F C3F C15F F18F 130.3(5) .
C4F C3F C15F F18F -50.7(7) .
C2F C3F C15F F17F -111.5(5) .
C4F C3F C15F F17F 67.5(7) .
C3F C2F N1F C6F 1.0(7) .
C3F C2F N1F Fe2 -178.4(4) .
C5F C6F N1F C2F -1.0(7) .
C7F C6F N1F C2F 179.6(4) .
C5F C6F N1F Fe2 178.5(4) .
C7F C6F N1F Fe2 -0.9(5) .
C6F C7F N8F C9F -177.5(4) .
C6F C7F N8F Fe2 -0.4(5) .
C10F C9F N8F C7F -124.2(4) .
C14F C9F N8F C7F 54.4(5) .
C10F C9F N8F Fe2 59.2(5) .
C14F C9F N8F Fe2 -122.2(4) .
F3I C1I S1I O3I -177.2 .
F2I C1I S1I O3I -57.2 .
F1I C1I S1I O3I 63.4 .
F3I C1I S1I O1I -55.3 .
F2I C1I S1I O1I 64.6 .
F1I C1I S1I O1I -174.7 .
F3I C1I S1I O2I 63.2 .
F2I C1I S1I O2I -176.9 .
F1I C1I S1I O2I -56.2 .
