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data_awf-500-sr
_database_code_depnum_ccdc_archive 'CCDC 907705'
#TrackingRef '14939_web_deposit_cif_file_0_AlanFerguson_1351121942.awf500.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C184 H162 B8 F32 Fe4 N62 O12'
_chemical_formula_weight         4351.64
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'
B B 0.0090 0.0039 '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'
_symmetry_cell_setting           monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_H-M   C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   46.2462(8)
_cell_length_b                   15.5937(3)
_cell_length_c                   37.854(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.814(9)
_cell_angle_gamma                90.00
_cell_volume                     22681(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    59205
_cell_measurement_theta_min      6.52
_cell_measurement_theta_max      72.02
_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8912
_exptl_absorpt_coefficient_mu    2.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.424823
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_special_details           
;
Despite screening several (>20) crystals the diffraction at high angle
was always weak. This is probably due to the disordered anions and large
amount of disordered solvent within the unit cell, which also includes
large solvent accessible voids.
;
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rigaku MM007 rotating anode'
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       \w-scans
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            100797
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         6.52
_diffrn_reflns_theta_max         65.08
_reflns_number_total             19209
_reflns_number_gt                13408
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. Hydrogen atoms were included
in calculated positions with isotropic displacement parameters 1.2 times
the isotropic equivalent of their carrier atoms. All but one of the
external BF4 anions were restrained (DFIX) to follow the tetrahedral
geometry expected for BF4 and their thermal parameters were constrained to
be roughly equal (EDAP). The benzene solvent molecules
were restrained (FLAT) to be planar, as was one imidazole group
(C90 N11 C102 C105 N101).The atoms in this group also had their
thermal parameters constrained to be roughly equal (EDAP). The g
eometries of the MeCN solvent molecules were restrained to chemically
reasonable bond lengths. All solvent molecules and all but one of the BF4
anions were refined isotropically. The remaining residual electron
density was not modeled and the SQUEEZE protocol inside PLATON was
used to remove the void electron density (total of 272 electrons per
unit cell). These were included in the molecular weight as 3 MeCN,
2 benzene and 12 water molecules per unit cell (0.75 MeCN, 0.5 benzene,
3 H2O per cage), which is in agreement with the microanalysis results
obtained.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         19209
_refine_ls_number_parameters     1140
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.1416
_refine_ls_wR_factor_ref         0.4335
_refine_ls_wR_factor_gt          0.4086
_refine_ls_goodness_of_fit_ref   1.600
_refine_ls_restrained_S_all      1.651
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.005
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37095(2) 0.88272(6) 0.52909(3) 0.0515(4) Uani 1 1 d . . .
Fe2 Fe 0.37299(3) 0.24572(6) 0.80141(4) 0.0600(4) Uani 1 1 d . . .
O63 O 0.37840(11) 0.4425(3) 0.63947(14) 0.0591(11) Uani 1 1 d . . .
O36 O 0.62088(11) 0.6727(3) 0.80302(14) 0.0601(11) Uani 1 1 d . . .
N17 N 0.34815(13) 0.7866(3) 0.53927(16) 0.0525(12) Uani 1 1 d . . .
O29 O 0.52969(11) 0.8540(3) 0.73042(14) 0.0626(12) Uani 1 1 d . . .
N22 N 0.39774(13) 0.9342(3) 0.58781(16) 0.0529(12) Uani 1 1 d . . .
O60 O 0.47054(12) 0.2645(2) 0.68769(15) 0.0604(11) Uani 1 1 d . . .
O40 O 0.54506(13) 0.6414(3) 0.66039(15) 0.0666(12) Uani 1 1 d . . .
N15 N 0.33899(13) 0.8429(3) 0.47044(17) 0.0570(13) Uani 1 1 d . . .
N45 N 0.41139(13) 0.8153(3) 0.53803(16) 0.0534(12) Uani 1 1 d . . .
O53 O 0.45110(12) 0.4788(3) 0.59643(15) 0.0630(12) Uani 1 1 d . . .
N6 N 0.33667(17) 0.9683(5) 0.5213(2) 0.0905(11) Uani 1 1 d D . .
C7 C 0.3503(2) 1.0220(6) 0.5543(3) 0.0905(11) Uani 1 1 d D . .
N8 N 0.32810(17) 1.0874(5) 0.5428(2) 0.0905(11) Uani 1 1 d D . .
H8 H 0.3313 1.1318 0.5589 0.109 Uiso 1 1 calc R . .
C9 C 0.3000(2) 1.0756(6) 0.5029(3) 0.0905(11) Uani 1 1 d D . .
H9 H 0.2807 1.1130 0.4873 0.109 Uiso 1 1 calc R . .
C10 C 0.3049(2) 0.9995(6) 0.4895(3) 0.0905(11) Uani 1 1 d D . .
H10 H 0.2892 0.9728 0.4629 0.109 Uiso 1 1 calc R . .
N59 N 0.46219(14) 0.3730(3) 0.64165(17) 0.0555(13) Uani 1 1 d . . .
N57 N 0.42501(13) 0.3518(3) 0.66591(17) 0.0546(12) Uani 1 1 d . . .
N31 N 0.57465(13) 0.7663(3) 0.76786(17) 0.0557(13) Uani 1 1 d . . .
N89 N 0.39210(17) 0.1583(4) 0.8460(2) 0.0671(15) Uani 1 1 d . . .
N83 N 0.39760(14) 0.1908(3) 0.77689(18) 0.0588(13) Uani 1 1 d . . .
N55 N 0.41298(14) 0.4637(3) 0.61682(17) 0.0559(12) Uani 1 1 d . . .
C46 C 0.42098(17) 0.7291(4) 0.5531(2) 0.0516(14) Uani 1 1 d . . .
N35 N 0.53608(14) 0.7477(3) 0.69280(17) 0.0532(12) Uani 1 1 d . . .
N1 N 0.39161(13) 0.9683(3) 0.51193(17) 0.0555(12) Uani 1 1 d . . .
N70 N 0.35203(15) 0.3436(3) 0.7615(2) 0.0646(15) Uani 1 1 d . . .
N95 N 0.41501(14) 0.3083(3) 0.84794(18) 0.0598(13) Uani 1 1 d . . .
C58 C 0.45199(16) 0.3338(4) 0.6637(2) 0.0530(14) Uani 1 1 d . . .
C30 C 0.54695(16) 0.7847(4) 0.7295(2) 0.0542(15) Uani 1 1 d . . .
C32 C 0.59198(15) 0.6991(4) 0.7672(2) 0.0554(15) Uani 1 1 d . . .
N33 N 0.58468(14) 0.6515(3) 0.73289(17) 0.0598(13) Uani 1 1 d . . .
C54 C 0.44130(17) 0.4374(4) 0.6188(2) 0.0565(15) Uani 1 1 d . . .
C18 C 0.35537(16) 0.7560(4) 0.57991(19) 0.0504(14) Uani 1 1 d . . .
C56 C 0.40652(15) 0.4176(4) 0.6412(2) 0.0509(14) Uani 1 1 d . . .
C49 C 0.43875(17) 0.5638(4) 0.5819(2) 0.0558(15) Uani 1 1 d . . .
C64 C 0.37274(17) 0.4145(4) 0.6706(2) 0.0555(15) Uani 1 1 d . . .
C34 C 0.55582(18) 0.6810(4) 0.6974(2) 0.0580(16) Uani 1 1 d . . .
N77 N 0.33727(15) 0.1651(4) 0.7625(2) 0.0667(15) Uani 1 1 d . . .
C14 C 0.31929(17) 0.7785(4) 0.4672(2) 0.0591(16) Uani 1 1 d . . .
C67 C 0.35832(18) 0.3697(4) 0.7291(2) 0.0591(16) Uani 1 1 d . . .
C48 C 0.45928(18) 0.6288(4) 0.6082(2) 0.0614(16) Uani 1 1 d . . .
H48 H 0.4791 0.6174 0.6359 0.074 Uiso 1 1 calc R . .
C37 C 0.62826(15) 0.7050(4) 0.84187(19) 0.0531(15) Uani 1 1 d . . .
C19 C 0.34646(16) 0.8065(4) 0.6024(2) 0.0569(15) Uani 1 1 d . . .
H19 H 0.3354 0.8602 0.5912 0.068 Uiso 1 1 calc R . .
C24 C 0.43653(17) 0.8439(4) 0.6499(2) 0.0631(17) Uani 1 1 d . . .
H24 H 0.4171 0.8101 0.6435 0.076 Uiso 1 1 calc R . .
C96 C 0.42514(18) 0.3945(4) 0.8455(2) 0.0586(16) Uani 1 1 d . . .
N76 N 0.34338(16) 0.2929(4) 0.8192(2) 0.0706(16) Uani 1 1 d . . .
C69 C 0.38716(19) 0.4612(4) 0.7077(2) 0.0629(17) Uani 1 1 d . . .
H69 H 0.4021 0.5082 0.7129 0.076 Uiso 1 1 calc R . .
C11 C 0.32752(18) 0.8674(5) 0.4296(2) 0.0639(17) Uani 1 1 d . . .
H11 H 0.3370 0.9121 0.4219 0.077 Uiso 1 1 calc R . .
C51 C 0.40025(17) 0.6610(4) 0.5271(2) 0.0565(15) Uani 1 1 d . . .
H51 H 0.3800 0.6720 0.4996 0.068 Uiso 1 1 calc R . .
C84 C 0.43176(17) 0.2099(4) 0.7872(2) 0.0543(15) Uani 1 1 d . . .
C26 C 0.49659(16) 0.8719(4) 0.69292(19) 0.0539(15) Uani 1 1 d . . .
C28 C 0.46062(17) 0.9620(4) 0.6335(2) 0.0621(17) Uani 1 1 d . . .
H28 H 0.4580 1.0092 0.6161 0.075 Uiso 1 1 calc R . .
C41 C 0.55669(19) 0.5561(4) 0.6611(2) 0.0629(17) Uani 1 1 d . . .
C27 C 0.49293(17) 0.9411(4) 0.6687(2) 0.0634(18) Uani 1 1 d . . .
H27 H 0.5126 0.9749 0.6761 0.076 Uiso 1 1 calc R . .
N4 N 0.43260(17) 1.0034(4) 0.5018(2) 0.0731(16) Uani 1 1 d . . .
H4 H 0.4510 0.9998 0.5006 0.088 Uiso 1 1 calc R . .
C47 C 0.45020(17) 0.7128(4) 0.5929(2) 0.0603(16) Uani 1 1 d . . .
H47 H 0.4644 0.7591 0.6102 0.072 Uiso 1 1 calc R . .
C87 C 0.46830(16) 0.2915(4) 0.7728(2) 0.0570(16) Uani 1 1 d . . .
H87 H 0.4708 0.3341 0.7568 0.068 Uiso 1 1 calc R . .
C43 C 0.53792(17) 0.4898(4) 0.6619(2) 0.0590(16) Uani 1 1 d . . .
H43 H 0.5193 0.5002 0.6651 0.071 Uiso 1 1 calc R . .
C44 C 0.43141(17) 0.8566(4) 0.5298(2) 0.0570(15) Uani 1 1 d . . .
H44 H 0.4514 0.8316 0.5328 0.068 Uiso 1 1 calc R . .
C23 C 0.43153(15) 0.9125(4) 0.62381(19) 0.0490(13) Uani 1 1 d . . .
C86 C 0.43554(19) 0.2709(4) 0.7639(2) 0.0604(16) Uani 1 1 d . . .
H86 H 0.4156 0.2994 0.7413 0.073 Uiso 1 1 calc R . .
C82 C 0.38242(18) 0.1242(5) 0.7541(2) 0.0666(18) Uani 1 1 d . . .
H82 H 0.3927 0.0870 0.7441 0.080 Uiso 1 1 calc R . .
C68 C 0.3798(2) 0.4395(4) 0.7372(2) 0.0681(18) Uani 1 1 d . . .
H68 H 0.3892 0.4718 0.7626 0.082 Uiso 1 1 calc R . .
C50 C 0.40966(18) 0.5768(4) 0.5418(2) 0.0604(16) Uani 1 1 d . . .
H50 H 0.3962 0.5297 0.5245 0.073 Uiso 1 1 calc R . .
N13 N 0.29456(14) 0.7613(4) 0.42571(18) 0.0644(15) Uani 1 1 d . . .
H13 H 0.2781 0.7222 0.4159 0.077 Uiso 1 1 calc R . .
C65 C 0.35085(16) 0.3453(4) 0.6619(2) 0.0553(15) Uani 1 1 d . . .
H65 H 0.3406 0.3145 0.6359 0.066 Uiso 1 1 calc R . .
C5 C 0.42069(17) 0.9423(4) 0.5158(2) 0.0564(15) Uani 1 1 d . . .
C25 C 0.46870(17) 0.8236(4) 0.6845(2) 0.0612(16) Uani 1 1 d . . .
H25 H 0.4717 0.7770 0.7024 0.073 Uiso 1 1 calc R . .
C16 C 0.32457(17) 0.7454(4) 0.5059(2) 0.0562(16) Uani 1 1 d . . .
H16 H 0.3120 0.6982 0.5068 0.067 Uiso 1 1 calc R . .
C39 C 0.64629(15) 0.7787(4) 0.8587(2) 0.0542(14) Uani 1 1 d . . .
H39 H 0.6539 0.8110 0.8440 0.065 Uiso 1 1 calc R . .
N92 N 0.43296(18) 0.1193(4) 0.9106(2) 0.0802(18) Uani 1 1 d . . .
H92 H 0.4520 0.1209 0.9365 0.096 Uiso 1 1 calc R . .
C98 C 0.4064(2) 0.4621(4) 0.8458(2) 0.0645(17) Uani 1 1 d . . .
H98 H 0.3870 0.4518 0.8476 0.077 Uiso 1 1 calc R . .
C66 C 0.34421(17) 0.3220(4) 0.6926(2) 0.0598(16) Uani 1 1 d . . .
H66 H 0.3301 0.2737 0.6881 0.072 Uiso 1 1 calc R . .
C61 C 0.50330(16) 0.2493(4) 0.6949(2) 0.0534(15) Uani 1 1 d . . .
C20 C 0.37284(19) 0.6798(4) 0.5965(2) 0.0646(17) Uani 1 1 d . . .
H20 H 0.3784 0.6446 0.5806 0.077 Uiso 1 1 calc R . .
C21 C 0.38347(18) 1.0051(4) 0.5907(2) 0.0647(18) Uani 1 1 d . . .
H21 H 0.3946 1.0412 0.6150 0.078 Uiso 1 1 calc R . .
C2 C 0.3850(2) 1.0498(4) 0.4957(2) 0.0695(19) Uani 1 1 d . . .
H2 H 0.3660 1.0847 0.4897 0.083 Uiso 1 1 calc R . .
C38 C 0.61793(18) 0.6553(4) 0.8635(2) 0.0638(17) Uani 1 1 d . . .
H38 H 0.6046 0.6048 0.8508 0.077 Uiso 1 1 calc R . .
C62 C 0.5068(2) 0.1870(4) 0.6722(3) 0.0702(19) Uani 1 1 d . . .
H62 H 0.4869 0.1570 0.6505 0.084 Uiso 1 1 calc R . .
C93 C 0.4215(2) 0.1794(4) 0.8815(3) 0.0667(18) Uani 1 1 d . . .
C12 C 0.30038(19) 0.8165(5) 0.4024(2) 0.0710(19) Uani 1 1 d . . .
H12 H 0.2876 0.8189 0.3722 0.085 Uiso 1 1 calc R . .
C90 C 0.3848(2) 0.0767(5) 0.8534(3) 0.080(2) Uani 1 1 d . . .
H90 H 0.3651 0.0435 0.8334 0.095 Uiso 1 1 calc R . .
C97 C 0.45361(17) 0.4078(4) 0.8420(2) 0.0602(16) Uani 1 1 d . . .
H97 H 0.4667 0.3605 0.8424 0.072 Uiso 1 1 calc R . .
C71 C 0.3294(2) 0.3876(5) 0.7632(3) 0.078(2) Uani 1 1 d . . .
H71 H 0.3164 0.4332 0.7442 0.094 Uiso 1 1 calc R . .
C88 C 0.46064(17) 0.1671(4) 0.8195(2) 0.0619(16) Uani 1 1 d . . .
H88 H 0.4583 0.1248 0.8358 0.074 Uiso 1 1 calc R . .
C94 C 0.4344(2) 0.2661(5) 0.8825(2) 0.0641(17) Uani 1 1 d . . .
H94 H 0.4551 0.2888 0.9066 0.077 Uiso 1 1 calc R . .
C72 C 0.3257(2) 0.3611(5) 0.7967(3) 0.082(2) Uani 1 1 d . . .
C3 C 0.4105(2) 1.0725(5) 0.4897(3) 0.081(2) Uani 1 1 d . . .
H3 H 0.4126 1.1258 0.4791 0.097 Uiso 1 1 calc R . .
C42 C 0.58437(19) 0.5467(4) 0.6566(2) 0.0634(17) Uani 1 1 d . . .
H42 H 0.5964 0.5947 0.6553 0.076 Uiso 1 1 calc R . .
N80 N 0.32399(18) 0.0481(4) 0.7228(2) 0.087(2) Uani 1 1 d . . .
H80 H 0.3255 0.0053 0.7087 0.104 Uiso 1 1 calc R . .
C81 C 0.3482(2) 0.1119(5) 0.7454(2) 0.0686(19) Uani 1 1 d . . .
C91 C 0.4089(3) 0.0520(5) 0.8922(4) 0.090(3) Uani 1 1 d . . .
H91 H 0.4099 -0.0010 0.9051 0.108 Uiso 1 1 calc R . .
C75 C 0.3362(3) 0.2803(6) 0.8485(3) 0.092(3) Uani 1 1 d . . .
H75 H 0.3467 0.2390 0.8707 0.111 Uiso 1 1 calc R . .
C79 C 0.2969(2) 0.0662(6) 0.7273(3) 0.092(3) Uani 1 1 d . . .
H79 H 0.2762 0.0333 0.7160 0.110 Uiso 1 1 calc R . .
C78 C 0.3045(2) 0.1356(6) 0.7494(3) 0.085(2) Uani 1 1 d . . .
H78 H 0.2895 0.1628 0.7558 0.102 Uiso 1 1 calc R . .
N73 N 0.3056(3) 0.3884(5) 0.8097(3) 0.117(3) Uani 1 1 d . . .
H73 H 0.2915 0.4327 0.7992 0.140 Uiso 1 1 calc R . .
C74 C 0.3103(3) 0.3392(8) 0.8404(4) 0.119(4) Uani 1 1 d . . .
H74 H 0.2986 0.3427 0.8544 0.143 Uiso 1 1 calc R . .
F112 F 0.51828(13) 0.0928(3) 0.50180(17) 0.0993(15) Uani 1 1 d D . .
F111 F 0.45989(13) 0.1133(4) 0.46480(19) 0.121(2) Uani 1 1 d D . .
F109 F 0.49359(17) 0.2075(4) 0.4588(2) 0.131(2) Uani 1 1 d D . .
B108 B 0.4911(2) 0.1535(6) 0.4855(3) 0.086(3) Uani 1 1 d D . .
F110 F 0.4960(2) 0.1940(5) 0.5214(2) 0.160(3) Uani 1 1 d D . .
C101 C 0.3627(2) 0.8942(5) 0.1537(3) 0.078(2) Uani 1 1 d . . .
H101 H 0.3412 0.8647 0.1367 0.094 Uiso 1 1 calc R . .
C102 C 0.3943(2) 0.8517(5) 0.1706(3) 0.073(2) Uani 1 1 d . . .
H102 H 0.3943 0.7926 0.1644 0.088 Uiso 1 1 calc R . .
C103 C 0.4252(2) 0.8933(5) 0.1956(2) 0.0676(18) Uani 1 1 d . . .
H103 H 0.4465 0.8631 0.2075 0.081 Uiso 1 1 calc R . .
C104 C 0.4253(2) 0.9789(4) 0.2036(2) 0.0712(19) Uani 1 1 d . . .
H104 H 0.4470 1.0078 0.2205 0.085 Uiso 1 1 calc R . .
C99 C 0.3965(2) 1.0225(4) 0.1888(3) 0.0706(19) Uani 1 1 d . . .
H99 H 0.3978 1.0816 0.1956 0.085 Uiso 1 1 calc R . .
C100 C 0.3636(2) 0.9829(5) 0.1628(3) 0.079(2) Uani 1 1 d . . .
H100 H 0.3428 1.0147 0.1517 0.095 Uiso 1 1 calc R . .
F117 F 0.8074(2) 0.3993(5) 0.6716(3) 0.1642(14) Uiso 1 1 d D . .
B113 B 0.7746(4) 0.3614(10) 0.6542(5) 0.1642(14) Uiso 1 1 d D . .
F116 F 0.7575(2) 0.4060(5) 0.6675(3) 0.1642(14) Uiso 1 1 d D . .
F114 F 0.7773(2) 0.2769(5) 0.6619(3) 0.1642(14) Uiso 1 1 d D . .
F115 F 0.7576(2) 0.3669(5) 0.6108(3) 0.1642(14) Uiso 1 1 d D . .
B118 B 0.2292(6) 0.2875(13) 0.4303(7) 0.265(3) Uiso 1 1 d D . .
F119 F 0.1970(3) 0.2846(9) 0.4266(4) 0.265(3) Uiso 1 1 d D . .
F121 F 0.2251(4) 0.3077(9) 0.3916(4) 0.265(3) Uiso 1 1 d D . .
F122 F 0.2470(4) 0.3484(8) 0.4582(4) 0.265(3) Uiso 1 1 d D . .
F120 F 0.2408(4) 0.2087(8) 0.4353(4) 0.265(3) Uiso 1 1 d D . .
C155 C 0.5452(4) 0.8853(10) 0.6308(5) 0.167(6) Uiso 1 1 d . . .
H15D H 0.5642 0.9024 0.6595 0.250 Uiso 1 1 calc R . .
H15E H 0.5548 0.8630 0.6152 0.250 Uiso 1 1 calc R . .
H15F H 0.5312 0.8407 0.6327 0.250 Uiso 1 1 calc R . .
C154 C 0.5231(3) 0.9601(9) 0.6082(4) 0.128(4) Uiso 1 1 d . . .
N153 N 0.5065(3) 1.0225(8) 0.5929(4) 0.144(4) Uiso 1 1 d . . .
N150 N 0.3834(4) 0.1137(10) 0.2713(5) 0.187(5) Uiso 1 1 d . . .
N147 N 0.5906(4) 0.2664(10) 0.5534(5) 0.169(5) Uiso 1 1 d . . .
N144 N 0.3256(4) 0.5626(11) 0.4542(5) 0.192(5) Uiso 1 1 d D . .
C145 C 0.3138(10) 0.508(2) 0.4299(12) 0.352(19) Uiso 1 1 d D . .
C146 C 0.2894(9) 0.437(2) 0.4057(11) 0.341(17) Uiso 1 1 d D . .
H14A H 0.2795 0.4160 0.4212 0.511 Uiso 1 1 calc R . .
H14B H 0.3020 0.3907 0.4024 0.511 Uiso 1 1 calc R . .
H14C H 0.2707 0.4579 0.3776 0.511 Uiso 1 1 calc R . .
C148 C 0.5894(4) 0.3375(13) 0.5539(5) 0.159(5) Uiso 1 1 d . . .
C149 C 0.6012(5) 0.4266(12) 0.5630(6) 0.195(7) Uiso 1 1 d . . .
H14D H 0.5854 0.4622 0.5381 0.292 Uiso 1 1 calc R . .
H14E H 0.6248 0.4304 0.5693 0.292 Uiso 1 1 calc R . .
H14F H 0.6012 0.4468 0.5875 0.292 Uiso 1 1 calc R . .
N141 N 0.3365(4) 0.2822(12) 0.5620(5) 0.198(6) Uiso 1 1 d . . .
C142 C 0.3274(4) 0.3581(12) 0.5476(5) 0.162(5) Uiso 1 1 d . . .
C157 C 0.7114(5) 0.5320(11) 0.8776(7) 0.169(6) Uiso 1 1 d . . .
C158 C 0.6983(5) 0.5775(11) 0.8407(6) 0.174(6) Uiso 1 1 d . . .
H15A H 0.6985 0.5414 0.8196 0.262 Uiso 1 1 calc R . .
H15B H 0.7126 0.6286 0.8464 0.262 Uiso 1 1 calc R . .
H15C H 0.6743 0.5949 0.8296 0.262 Uiso 1 1 calc R . .
C151 C 0.3648(5) 0.1768(13) 0.2670(6) 0.173(6) Uiso 1 1 d . . .
N156 N 0.7213(5) 0.4893(13) 0.9099(7) 0.230(7) Uiso 1 1 d . . .
C143 C 0.3179(8) 0.4564(17) 0.5353(10) 0.282(12) Uiso 1 1 d . . .
H14G H 0.3151 0.4845 0.5565 0.423 Uiso 1 1 calc R . .
H14H H 0.2960 0.4607 0.5072 0.423 Uiso 1 1 calc R . .
H14I H 0.3365 0.4845 0.5348 0.423 Uiso 1 1 calc R . .
C152 C 0.3479(6) 0.2479(13) 0.2660(7) 0.207(8) Uiso 1 1 d . . .
H15G H 0.3544 0.2959 0.2550 0.311 Uiso 1 1 calc R . .
H15H H 0.3544 0.2615 0.2948 0.311 Uiso 1 1 calc R . .
H15I H 0.3228 0.2383 0.2475 0.311 Uiso 1 1 calc R . .
N138 N 0.4101(3) 0.1920(8) 0.5813(4) 0.159(4) Uiso 1 1 d D . .
C139 C 0.4312(5) 0.2110(12) 0.5737(6) 0.177(6) Uiso 1 1 d D . .
C140 C 0.4578(5) 0.2477(13) 0.5651(7) 0.213(8) Uiso 1 1 d D . .
H14J H 0.4676 0.3013 0.5809 0.319 Uiso 1 1 calc R . .
H14K H 0.4462 0.2590 0.5346 0.319 Uiso 1 1 calc R . .
H14L H 0.4766 0.2061 0.5742 0.319 Uiso 1 1 calc R . .
F131 F 0.2828(5) 0.4467(12) 0.3006(7) 0.117(3) Uiso 0.25 1 d PD A 1
F134 F 0.3137(6) 0.4224(13) 0.2719(7) 0.117(3) Uiso 0.25 1 d PD A 1
F133 F 0.3416(5) 0.4245(13) 0.3438(6) 0.117(3) Uiso 0.25 1 d PD A 1
F132 F 0.3041(5) 0.3181(10) 0.3056(7) 0.117(3) Uiso 0.25 1 d PD A 1
B129 B 0.3110(6) 0.4032(15) 0.3063(7) 0.117(3) Uiso 0.25 1 d PD A 1
F125 F 0.2668(5) 0.4682(12) 0.2665(7) 0.119(4) Uiso 0.25 1 d PD B 2
F126 F 0.2732(5) 0.3303(11) 0.2575(7) 0.119(4) Uiso 0.25 1 d PD B 2
F124 F 0.2950(6) 0.4312(13) 0.2361(7) 0.119(4) Uiso 0.25 1 d PD B 2
F127 F 0.3222(5) 0.4064(14) 0.3034(6) 0.119(4) Uiso 0.25 1 d PD B 2
B123 B 0.2890(6) 0.4084(15) 0.2658(8) 0.119(4) Uiso 0.25 1 d PD B 2
B1 B 0.5000 0.435(5) 0.2500 0.300(5) Uiso 1 2 d S . .
F2 F 0.4848(5) 0.4031(11) 0.2645(6) 0.300(5) Uiso 1 1 d . . .
F3 F 0.4839(4) 0.4971(12) 0.2234(6) 0.300(5) Uiso 1 1 d . . .
C1 C 0.4993(5) 0.5240(16) 0.4639(7) 0.223(9) Uiso 1 1 d D . .
H1 H 0.4986 0.5398 0.4392 0.267 Uiso 1 1 calc R . .
C4 C 0.4923(5) 0.4375(17) 0.4686(8) 0.267(11) Uiso 1 1 d D . .
H4A H 0.4874 0.3963 0.4474 0.320 Uiso 1 1 calc RD . .
C6 C 0.4927(5) 0.4124(15) 0.5050(8) 0.231(9) Uiso 1 1 d D . .
H6 H 0.4878 0.3549 0.5085 0.277 Uiso 1 1 calc R . .
C8 C 0.2552(3) 0.6630(10) 0.5167(5) 0.149(5) Uiso 1 1 d D . .
H8A H 0.2584 0.6058 0.5269 0.179 Uiso 1 1 calc R . .
C13 C 0.2363(3) 0.7679(9) 0.4581(5) 0.140(4) Uiso 1 1 d D . .
H13A H 0.2269 0.7773 0.4288 0.168 Uiso 1 1 calc R . .
C15 C 0.2405(4) 0.6835(11) 0.4722(6) 0.170(6) Uiso 1 1 d D . .
H15 H 0.2336 0.6381 0.4523 0.204 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0479(6) 0.0512(6) 0.0512(6) 0.0017(4) 0.0249(5) 0.0009(4)
Fe2 0.0634(7) 0.0586(6) 0.0703(8) 0.0053(5) 0.0448(6) 0.0005(5)
O63 0.057(3) 0.061(2) 0.058(3) 0.008(2) 0.031(2) 0.004(2)
O36 0.056(3) 0.067(3) 0.053(2) 0.003(2) 0.027(2) 0.014(2)
N17 0.054(3) 0.049(2) 0.049(3) -0.003(2) 0.025(2) 0.004(2)
O29 0.048(2) 0.063(2) 0.057(3) -0.005(2) 0.017(2) 0.013(2)
N22 0.051(3) 0.055(3) 0.053(3) 0.003(2) 0.029(2) 0.000(2)
O60 0.064(3) 0.049(2) 0.072(3) 0.010(2) 0.040(2) 0.0057(19)
O40 0.077(3) 0.055(2) 0.059(3) 0.001(2) 0.032(2) 0.012(2)
N15 0.052(3) 0.066(3) 0.053(3) 0.003(3) 0.029(3) 0.005(2)
N45 0.053(3) 0.055(3) 0.052(3) 0.004(2) 0.029(3) 0.002(2)
O53 0.064(3) 0.058(2) 0.079(3) 0.017(2) 0.047(3) 0.011(2)
N6 0.067(2) 0.102(2) 0.066(2) -0.0117(17) 0.0144(16) 0.0323(18)
C7 0.067(2) 0.102(2) 0.066(2) -0.0117(17) 0.0144(16) 0.0323(18)
N8 0.067(2) 0.102(2) 0.066(2) -0.0117(17) 0.0144(16) 0.0323(18)
C9 0.067(2) 0.102(2) 0.066(2) -0.0117(17) 0.0144(16) 0.0323(18)
C10 0.067(2) 0.102(2) 0.066(2) -0.0117(17) 0.0144(16) 0.0323(18)
N59 0.055(3) 0.049(3) 0.062(3) 0.003(2) 0.032(3) -0.005(2)
N57 0.050(3) 0.052(3) 0.060(3) 0.006(2) 0.029(3) 0.003(2)
N31 0.047(3) 0.062(3) 0.050(3) -0.001(2) 0.021(2) 0.006(2)
N89 0.082(4) 0.059(3) 0.083(4) 0.008(3) 0.060(4) 0.002(3)
N83 0.061(3) 0.055(3) 0.066(3) -0.003(3) 0.039(3) -0.004(2)
N55 0.053(3) 0.054(3) 0.062(3) 0.002(2) 0.033(3) 0.002(2)
C46 0.058(4) 0.051(3) 0.054(4) 0.004(3) 0.035(3) 0.000(3)
N35 0.052(3) 0.054(3) 0.051(3) 0.001(2) 0.027(3) 0.004(2)
N1 0.054(3) 0.053(3) 0.064(3) 0.004(2) 0.035(3) 0.003(2)
N70 0.064(3) 0.058(3) 0.085(4) 0.003(3) 0.050(3) -0.002(3)
N95 0.063(3) 0.060(3) 0.069(4) 0.010(3) 0.045(3) 0.005(3)
C58 0.054(4) 0.048(3) 0.052(3) 0.003(3) 0.027(3) 0.004(3)
C30 0.046(3) 0.048(3) 0.058(4) 0.000(3) 0.023(3) 0.003(3)
C32 0.042(3) 0.057(3) 0.056(4) 0.001(3) 0.020(3) 0.005(3)
N33 0.060(3) 0.059(3) 0.054(3) -0.002(3) 0.028(3) 0.011(3)
C54 0.056(4) 0.056(3) 0.054(4) 0.001(3) 0.029(3) 0.005(3)
C18 0.047(3) 0.060(3) 0.044(3) 0.004(3) 0.025(3) -0.003(3)
C56 0.047(3) 0.050(3) 0.057(4) -0.001(3) 0.030(3) 0.000(3)
C49 0.059(4) 0.053(3) 0.061(4) 0.010(3) 0.038(3) 0.008(3)
C64 0.060(4) 0.055(3) 0.059(4) 0.011(3) 0.038(3) 0.010(3)
C34 0.062(4) 0.056(3) 0.050(4) -0.003(3) 0.028(3) -0.004(3)
N77 0.060(3) 0.068(3) 0.084(4) 0.012(3) 0.047(3) -0.002(3)
C14 0.051(4) 0.064(4) 0.049(4) -0.009(3) 0.020(3) -0.005(3)
C67 0.061(4) 0.054(3) 0.068(4) 0.015(3) 0.040(4) 0.011(3)
C48 0.057(4) 0.062(4) 0.059(4) 0.010(3) 0.028(3) 0.004(3)
C37 0.042(3) 0.057(3) 0.048(3) 0.000(3) 0.018(3) 0.014(3)
C19 0.049(3) 0.055(3) 0.061(4) 0.002(3) 0.027(3) -0.005(3)
C24 0.043(3) 0.067(4) 0.058(4) 0.005(3) 0.014(3) -0.007(3)
C96 0.062(4) 0.060(4) 0.061(4) 0.001(3) 0.039(4) -0.005(3)
N76 0.078(4) 0.074(4) 0.084(4) 0.009(3) 0.060(4) 0.004(3)
C69 0.072(4) 0.052(3) 0.068(4) -0.002(3) 0.041(4) -0.011(3)
C11 0.058(4) 0.075(4) 0.049(4) 0.005(3) 0.024(3) 0.009(3)
C51 0.058(4) 0.057(3) 0.054(4) 0.007(3) 0.032(3) 0.006(3)
C84 0.056(4) 0.047(3) 0.065(4) -0.007(3) 0.037(3) 0.002(3)
C26 0.044(3) 0.060(3) 0.047(3) -0.004(3) 0.018(3) 0.006(3)
C28 0.051(4) 0.054(3) 0.068(4) 0.005(3) 0.025(3) -0.005(3)
C41 0.069(4) 0.070(4) 0.046(3) -0.001(3) 0.029(3) 0.011(3)
C27 0.043(3) 0.054(3) 0.075(5) 0.001(3) 0.022(3) -0.002(3)
N4 0.076(4) 0.068(3) 0.094(5) 0.004(3) 0.059(4) -0.002(3)
C47 0.056(4) 0.051(3) 0.060(4) 0.005(3) 0.024(3) 0.001(3)
C87 0.052(4) 0.054(3) 0.064(4) -0.002(3) 0.032(3) -0.013(3)
C43 0.058(4) 0.064(4) 0.062(4) -0.001(3) 0.038(3) 0.001(3)
C44 0.056(4) 0.055(3) 0.063(4) 0.004(3) 0.035(3) 0.004(3)
C23 0.042(3) 0.055(3) 0.047(3) 0.001(3) 0.023(3) 0.000(3)
C86 0.063(4) 0.059(3) 0.061(4) 0.004(3) 0.035(3) -0.002(3)
C82 0.058(4) 0.076(4) 0.068(5) -0.007(3) 0.037(4) -0.004(3)
C68 0.075(5) 0.062(4) 0.063(4) 0.004(3) 0.035(4) -0.003(3)
C50 0.065(4) 0.055(3) 0.067(4) -0.002(3) 0.040(4) 0.003(3)
N13 0.049(3) 0.080(4) 0.053(3) 0.001(3) 0.021(3) -0.004(3)
C65 0.054(4) 0.049(3) 0.067(4) -0.007(3) 0.036(3) -0.006(3)
C5 0.063(4) 0.054(3) 0.056(4) 0.009(3) 0.036(3) -0.001(3)
C25 0.055(4) 0.062(4) 0.059(4) 0.003(3) 0.027(3) -0.001(3)
C16 0.052(4) 0.063(4) 0.051(4) 0.000(3) 0.027(3) -0.001(3)
C39 0.045(3) 0.064(3) 0.051(3) 0.007(3) 0.025(3) 0.007(3)
N92 0.082(4) 0.081(4) 0.077(4) 0.021(3) 0.044(4) 0.017(3)
C98 0.075(5) 0.068(4) 0.073(5) 0.008(3) 0.055(4) 0.002(3)
C66 0.055(4) 0.056(3) 0.066(4) 0.005(3) 0.033(3) 0.000(3)
C61 0.040(3) 0.055(3) 0.063(4) 0.012(3) 0.028(3) 0.007(2)
C20 0.077(5) 0.053(3) 0.065(4) -0.003(3) 0.041(4) -0.002(3)
C21 0.064(4) 0.059(3) 0.052(4) -0.006(3) 0.021(3) 0.009(3)
C2 0.072(5) 0.065(4) 0.077(5) 0.010(4) 0.044(4) 0.007(3)
C38 0.069(4) 0.061(4) 0.069(5) -0.002(3) 0.043(4) -0.001(3)
C62 0.070(5) 0.063(4) 0.079(5) -0.022(4) 0.042(4) -0.019(3)
C93 0.078(5) 0.059(4) 0.079(5) 0.013(4) 0.053(4) 0.011(3)
C12 0.059(4) 0.087(5) 0.052(4) -0.007(4) 0.021(3) 0.006(4)
C90 0.095(6) 0.069(4) 0.092(6) 0.012(4) 0.062(5) -0.001(4)
C97 0.050(4) 0.062(4) 0.061(4) -0.010(3) 0.027(3) -0.001(3)
C71 0.076(5) 0.070(4) 0.099(6) 0.018(4) 0.056(5) 0.018(4)
C88 0.056(4) 0.060(4) 0.069(4) 0.007(3) 0.034(3) 0.002(3)
C94 0.068(4) 0.072(4) 0.067(4) 0.010(3) 0.047(4) 0.002(3)
C72 0.087(6) 0.081(5) 0.110(7) 0.022(5) 0.075(5) 0.021(4)
C3 0.092(6) 0.065(4) 0.097(6) 0.029(4) 0.060(5) 0.009(4)
C42 0.066(4) 0.054(3) 0.071(4) 0.000(3) 0.039(4) -0.002(3)
N80 0.079(4) 0.092(5) 0.096(5) -0.022(4) 0.052(4) -0.027(4)
C81 0.064(4) 0.083(5) 0.061(4) 0.001(4) 0.037(4) -0.015(4)
C91 0.115(7) 0.064(4) 0.127(8) 0.018(5) 0.090(7) 0.009(5)
C75 0.113(7) 0.093(6) 0.118(7) 0.025(5) 0.094(7) 0.021(5)
C79 0.082(6) 0.106(6) 0.107(7) -0.023(5) 0.065(5) -0.036(5)
C78 0.068(5) 0.097(6) 0.102(6) -0.016(5) 0.055(5) -0.023(4)
N73 0.156(8) 0.086(5) 0.188(9) 0.040(5) 0.146(8) 0.046(5)
C74 0.122(8) 0.134(9) 0.155(10) 0.045(8) 0.110(8) 0.041(7)
F112 0.087(3) 0.112(3) 0.104(4) 0.008(3) 0.056(3) 0.016(3)
F111 0.077(3) 0.165(5) 0.131(5) 0.038(4) 0.065(3) -0.002(3)
F109 0.147(5) 0.119(4) 0.145(5) 0.051(4) 0.093(5) 0.004(4)
B108 0.082(7) 0.078(6) 0.114(9) 0.012(6) 0.063(7) 0.006(5)
F110 0.190(7) 0.155(6) 0.162(6) -0.015(5) 0.114(6) 0.046(5)
C101 0.081(5) 0.083(5) 0.077(5) 0.007(4) 0.048(5) -0.011(4)
C102 0.084(5) 0.055(3) 0.087(5) 0.012(4) 0.051(5) 0.006(4)
C103 0.066(5) 0.073(4) 0.069(4) 0.011(3) 0.041(4) 0.014(4)
C104 0.086(5) 0.057(4) 0.068(5) -0.003(3) 0.041(4) -0.011(4)
C99 0.084(5) 0.052(3) 0.083(5) 0.002(3) 0.051(5) 0.004(4)
C100 0.079(5) 0.081(5) 0.087(6) 0.022(4) 0.052(5) 0.024(4)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.952(5) . ?
Fe1 N15 1.961(5) . ?
Fe1 N6 1.964(6) . ?
Fe1 N17 1.990(5) . ?
Fe1 N45 2.003(5) . ?
Fe1 N22 2.013(5) . ?
Fe2 N77 1.942(6) . ?
Fe2 N89 1.956(6) . ?
Fe2 N76 1.975(6) . ?
Fe2 N70 1.980(6) . ?
Fe2 N95 2.005(6) . ?
Fe2 N83 2.017(6) . ?
O63 C56 1.323(7) . ?
O63 C64 1.410(7) . ?
O36 C32 1.334(7) . ?
O36 C37 1.405(7) . ?
N17 C16 1.290(8) . ?
N17 C18 1.460(8) . ?
O29 C30 1.355(7) . ?
O29 C26 1.421(7) . ?
N22 C21 1.323(8) . ?
N22 C23 1.429(7) . ?
O60 C58 1.365(7) . ?
O60 C61 1.402(7) . ?
O40 C34 1.347(8) . ?
O40 C41 1.429(8) . ?
N15 C14 1.315(8) . ?
N15 C11 1.381(8) . ?
N45 C44 1.300(8) . ?
N45 C46 1.432(7) . ?
O53 C54 1.330(8) . ?
O53 C49 1.427(7) . ?
N6 C7 1.336(10) . ?
N6 C10 1.368(9) . ?
C7 N8 1.337(9) . ?
C7 C21 1.401(10) . ?
N8 C9 1.347(9) . ?
N8 H8 0.8800 . ?
C9 C10 1.357(11) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
N59 C58 1.316(8) . ?
N59 C54 1.326(8) . ?
N57 C58 1.326(8) . ?
N57 C56 1.331(8) . ?
N31 C30 1.327(8) . ?
N31 C32 1.329(8) . ?
N89 C93 1.316(10) . ?
N89 C90 1.386(9) . ?
N83 C82 1.281(8) . ?
N83 C84 1.432(8) . ?
N55 C56 1.328(8) . ?
N55 C54 1.333(8) . ?
C46 C47 1.376(9) . ?
C46 C51 1.402(9) . ?
N35 C30 1.319(8) . ?
N35 C34 1.330(8) . ?
N1 C5 1.332(8) . ?
N1 C2 1.369(8) . ?
N70 C71 1.283(9) . ?
N70 C67 1.469(9) . ?
N95 C94 1.283(9) . ?
N95 C96 1.443(8) . ?
C32 N33 1.364(8) . ?
N33 C34 1.343(8) . ?
C18 C20 1.377(9) . ?
C18 C19 1.379(9) . ?
C49 C48 1.366(9) . ?
C49 C50 1.371(9) . ?
C64 C69 1.382(9) . ?
C64 C65 1.388(9) . ?
N77 C81 1.315(9) . ?
N77 C78 1.387(9) . ?
C14 N13 1.359(8) . ?
C14 C16 1.441(10) . ?
C67 C66 1.373(10) . ?
C67 C68 1.387(9) . ?
C48 C47 1.398(9) . ?
C48 H48 0.9500 . ?
C37 C39 1.353(9) . ?
C37 C38 1.391(9) . ?
C19 C39 1.386(9) 2_656 ?
C19 H19 0.9500 . ?
C24 C25 1.365(9) . ?
C24 C23 1.385(9) . ?
C24 H24 0.9500 . ?
C96 C98 1.367(9) . ?
C96 C97 1.410(9) . ?
N76 C72 1.324(10) . ?
N76 C75 1.337(10) . ?
C69 C68 1.379(10) . ?
C69 H69 0.9500 . ?
C11 C12 1.351(10) . ?
C11 H11 0.9500 . ?
C51 C50 1.399(9) . ?
C51 H51 0.9500 . ?
C84 C86 1.373(9) . ?
C84 C88 1.382(9) . ?
C26 C27 1.365(9) . ?
C26 C25 1.369(9) . ?
C28 C27 1.377(9) . ?
C28 C23 1.411(8) . ?
C28 H28 0.9500 . ?
C41 C43 1.362(10) . ?
C41 C42 1.389(10) . ?
C27 H27 0.9500 . ?
N4 C5 1.350(8) . ?
N4 C3 1.376(9) . ?
N4 H4 0.8800 . ?
C47 H47 0.9500 . ?
C87 C61 1.365(9) 2_656 ?
C87 C86 1.393(9) . ?
C87 H87 0.9500 . ?
C43 C97 1.370(9) 2_656 ?
C43 H43 0.9500 . ?
C44 C5 1.421(8) . ?
C44 H44 0.9500 . ?
C86 H86 0.9500 . ?
C82 C81 1.437(10) . ?
C82 H82 0.9500 . ?
C68 H68 0.9500 . ?
C50 H50 0.9500 . ?
N13 C12 1.363(10) . ?
N13 H13 0.8800 . ?
C65 C66 1.403(9) . ?
C65 H65 0.9500 . ?
C25 H25 0.9500 . ?
C16 H16 0.9500 . ?
C39 C19 1.387(9) 2_656 ?
C39 H39 0.9500 . ?
N92 C93 1.312(9) . ?
N92 C91 1.399(11) . ?
N92 H92 0.8800 . ?
C98 C42 1.404(9) 2_656 ?
C98 H98 0.9500 . ?
C66 H66 0.9500 . ?
C61 C87 1.365(9) 2_656 ?
C61 C62 1.367(9) . ?
C20 C38 1.378(10) 2_656 ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C2 C3 1.367(11) . ?
C2 H2 0.9500 . ?
C38 C20 1.378(10) 2_656 ?
C38 H38 0.9500 . ?
C62 C88 1.390(10) 2_656 ?
C62 H62 0.9500 . ?
C93 C94 1.468(10) . ?
C12 H12 0.9500 . ?
C90 C91 1.313(12) . ?
C90 H90 0.9500 . ?
C97 C43 1.370(9) 2_656 ?
C97 H97 0.9500 . ?
C71 C72 1.430(11) . ?
C71 H71 0.9500 . ?
C88 C62 1.390(10) 2_656 ?
C88 H88 0.9500 . ?
C94 H94 0.9500 . ?
C72 N73 1.339(10) . ?
C3 H3 0.9500 . ?
C42 C98 1.404(9) 2_656 ?
C42 H42 0.9500 . ?
N80 C81 1.381(9) . ?
N80 C79 1.384(11) . ?
N80 H80 0.8800 . ?
C91 H91 0.9500 . ?
C75 C74 1.399(12) . ?
C75 H75 0.9500 . ?
C79 C78 1.291(12) . ?
C79 H79 0.9500 . ?
C78 H78 0.9500 . ?
N73 C74 1.305(12) . ?
N73 H73 0.8800 . ?
C74 H74 0.9500 . ?
F112 B108 1.412(10) . ?
F111 B108 1.353(10) . ?
F109 B108 1.370(10) . ?
B108 F110 1.396(11) . ?
C101 C102 1.396(11) . ?
C101 C100 1.420(11) . ?
C101 H101 0.9500 . ?
C102 C103 1.360(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.369(10) . ?
C103 H103 0.9500 . ?
C104 C99 1.310(10) . ?
C104 H104 0.9500 . ?
C99 C100 1.413(11) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
F117 B113 1.404(15) . ?
B113 F114 1.340(14) . ?
B113 F116 1.345(14) . ?
B113 F115 1.373(15) . ?
B118 F120 1.312(17) . ?
B118 F122 1.315(17) . ?
B118 F121 1.402(18) . ?
B118 F119 1.413(18) . ?
C155 C154 1.470(18) . ?
C155 H15D 0.9800 . ?
C155 H15E 0.9800 . ?
C155 H15F 0.9800 . ?
C154 N153 1.173(14) . ?
N150 C151 1.26(2) . ?
N147 C148 1.111(18) . ?
N144 C145 1.142(19) . ?
C145 C146 1.480(19) . ?
C146 H14A 0.9800 . ?
C146 H14B 0.9800 . ?
C146 H14C 0.9800 . ?
C148 C149 1.46(2) . ?
C149 H14D 0.9800 . ?
C149 H14E 0.9800 . ?
C149 H14F 0.9800 . ?
N141 C142 1.273(19) . ?
C142 C143 1.59(3) . ?
C157 N156 1.23(2) . ?
C157 C158 1.37(2) . ?
C158 H15A 0.9800 . ?
C158 H15B 0.9800 . ?
C158 H15C 0.9800 . ?
C151 C152 1.34(2) . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
N138 C139 1.197(14) . ?
C139 C140 1.551(16) . ?
C140 H14J 0.9800 . ?
C140 H14K 0.9800 . ?
C140 H14L 0.9800 . ?
F131 B129 1.379(19) . ?
F134 B129 1.408(19) . ?
F133 B129 1.375(18) . ?
F132 B129 1.362(19) . ?
F125 B123 1.400(18) . ?
F126 B123 1.364(18) . ?
F124 B123 1.347(19) . ?
F127 B123 1.396(19) . ?
B1 F2 1.21(3) . ?
B1 F2 1.21(3) 2_655 ?
B1 F3 1.30(5) . ?
B1 F3 1.30(5) 2_655 ?
F3 F3 1.72(3) 2_655 ?
C1 C4 1.421(13) . ?
C1 C6 1.422(13) 5_666 ?
C1 H1 0.9500 . ?
C4 C6 1.425(13) . ?
C4 H4A 0.9500 . ?
C6 C1 1.422(13) 5_666 ?
C6 H6 0.9500 . ?
C8 C13 1.346(18) 7_566 ?
C8 C15 1.46(2) . ?
C8 H8A 0.9500 . ?
C13 C8 1.346(18) 7_566 ?
C13 C15 1.393(18) . ?
C13 H13A 0.9500 . ?
C15 H15 0.9500 . ?
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
_geom_angle_publ_flag
N1 Fe1 N15 92.3(2) . . ?
N1 Fe1 N6 89.3(3) . . ?
N15 Fe1 N6 90.4(2) . . ?
N1 Fe1 N17 172.0(2) . . ?
N15 Fe1 N17 80.4(2) . . ?
N6 Fe1 N17 94.1(3) . . ?
N1 Fe1 N45 80.3(2) . . ?
N15 Fe1 N45 94.0(2) . . ?
N6 Fe1 N45 168.8(3) . . ?
N17 Fe1 N45 96.8(2) . . ?
N1 Fe1 N22 88.9(2) . . ?
N15 Fe1 N22 171.5(2) . . ?
N6 Fe1 N22 81.1(2) . . ?
N17 Fe1 N22 98.8(2) . . ?
N45 Fe1 N22 94.6(2) . . ?
N77 Fe2 N89 89.4(3) . . ?
N77 Fe2 N76 92.4(3) . . ?
N89 Fe2 N76 91.8(2) . . ?
N77 Fe2 N70 94.1(2) . . ?
N89 Fe2 N70 171.7(2) . . ?
N76 Fe2 N70 80.5(2) . . ?
N77 Fe2 N95 168.8(2) . . ?
N89 Fe2 N95 80.2(2) . . ?
N76 Fe2 N95 92.1(3) . . ?
N70 Fe2 N95 96.8(2) . . ?
N77 Fe2 N83 80.5(2) . . ?
N89 Fe2 N83 90.1(2) . . ?
N76 Fe2 N83 172.7(3) . . ?
N70 Fe2 N83 98.0(2) . . ?
N95 Fe2 N83 95.3(2) . . ?
C56 O63 C64 120.1(5) . . ?
C32 O36 C37 118.5(5) . . ?
C16 N17 C18 116.2(5) . . ?
C16 N17 Fe1 115.8(5) . . ?
C18 N17 Fe1 127.9(4) . . ?
C30 O29 C26 117.0(5) . . ?
C21 N22 C23 116.8(5) . . ?
C21 N22 Fe1 113.3(4) . . ?
C23 N22 Fe1 129.3(4) . . ?
C58 O60 C61 118.3(5) . . ?
C34 O40 C41 119.3(5) . . ?
C14 N15 C11 107.0(6) . . ?
C14 N15 Fe1 113.2(4) . . ?
C11 N15 Fe1 139.3(5) . . ?
C44 N45 C46 117.2(5) . . ?
C44 N45 Fe1 115.0(4) . . ?
C46 N45 Fe1 127.8(4) . . ?
C54 O53 C49 119.4(5) . . ?
C7 N6 C10 108.5(7) . . ?
C7 N6 Fe1 111.3(5) . . ?
C10 N6 Fe1 139.1(6) . . ?
N6 C7 N8 107.1(6) . . ?
N6 C7 C21 119.4(7) . . ?
N8 C7 C21 133.3(7) . . ?
C7 N8 C9 110.4(7) . . ?
C7 N8 H8 124.8 . . ?
C9 N8 H8 124.8 . . ?
N8 C9 C10 106.3(7) . . ?
N8 C9 H9 126.9 . . ?
C10 C9 H9 126.9 . . ?
C9 C10 N6 107.7(7) . . ?
C9 C10 H10 126.2 . . ?
N6 C10 H10 126.2 . . ?
C58 N59 C54 112.1(6) . . ?
C58 N57 C56 112.2(5) . . ?
C30 N31 C32 112.0(5) . . ?
C93 N89 C90 104.6(7) . . ?
C93 N89 Fe2 114.9(5) . . ?
C90 N89 Fe2 140.4(6) . . ?
C82 N83 C84 117.4(6) . . ?
C82 N83 Fe2 114.6(5) . . ?
C84 N83 Fe2 127.3(4) . . ?
C56 N55 C54 112.8(5) . . ?
C47 C46 C51 120.1(6) . . ?
C47 C46 N45 120.5(5) . . ?
C51 C46 N45 119.4(6) . . ?
C30 N35 C34 111.9(5) . . ?
C5 N1 C2 107.0(5) . . ?
C5 N1 Fe1 113.9(4) . . ?
C2 N1 Fe1 139.1(5) . . ?
C71 N70 C67 116.2(6) . . ?
C71 N70 Fe2 116.2(5) . . ?
C67 N70 Fe2 127.6(4) . . ?
C94 N95 C96 118.4(6) . . ?
C94 N95 Fe2 115.6(5) . . ?
C96 N95 Fe2 126.0(4) . . ?
N59 C58 N57 128.6(5) . . ?
N59 C58 O60 118.4(6) . . ?
N57 C58 O60 113.0(5) . . ?
N35 C30 N31 128.9(6) . . ?
N35 C30 O29 119.4(5) . . ?
N31 C30 O29 111.6(5) . . ?
N31 C32 O36 119.8(6) . . ?
N31 C32 N33 128.0(6) . . ?
O36 C32 N33 112.2(5) . . ?
C34 N33 C32 110.3(5) . . ?
N59 C54 O53 113.5(6) . . ?
N59 C54 N55 127.3(6) . . ?
O53 C54 N55 119.1(5) . . ?
C20 C18 C19 120.8(6) . . ?
C20 C18 N17 119.7(6) . . ?
C19 C18 N17 119.4(5) . . ?
O63 C56 N55 113.7(5) . . ?
O63 C56 N57 119.3(5) . . ?
N55 C56 N57 126.9(6) . . ?
C48 C49 C50 123.5(6) . . ?
C48 C49 O53 116.2(6) . . ?
C50 C49 O53 119.9(6) . . ?
C69 C64 C65 121.8(6) . . ?
C69 C64 O63 118.5(6) . . ?
C65 C64 O63 119.6(6) . . ?
N35 C34 N33 128.8(6) . . ?
N35 C34 O40 113.2(6) . . ?
N33 C34 O40 118.0(6) . . ?
C81 N77 C78 105.0(7) . . ?
C81 N77 Fe2 112.6(5) . . ?
C78 N77 Fe2 141.7(6) . . ?
N15 C14 N13 110.6(6) . . ?
N15 C14 C16 117.5(6) . . ?
N13 C14 C16 131.5(6) . . ?
C66 C67 C68 121.8(7) . . ?
C66 C67 N70 119.2(6) . . ?
C68 C67 N70 118.9(6) . . ?
C49 C48 C47 117.8(6) . . ?
C49 C48 H48 121.1 . . ?
C47 C48 H48 121.1 . . ?
C39 C37 C38 121.3(6) . . ?
C39 C37 O36 121.6(6) . . ?
C38 C37 O36 117.0(6) . . ?
C18 C19 C39 119.9(6) . 2_656 ?
C18 C19 H19 120.0 . . ?
C39 C19 H19 120.0 2_656 . ?
C25 C24 C23 121.6(6) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C98 C96 C97 121.0(6) . . ?
C98 C96 N95 119.3(6) . . ?
C97 C96 N95 119.7(6) . . ?
C72 N76 C75 107.6(7) . . ?
C72 N76 Fe2 112.1(5) . . ?
C75 N76 Fe2 140.2(6) . . ?
C68 C69 C64 119.8(6) . . ?
C68 C69 H69 120.1 . . ?
C64 C69 H69 120.1 . . ?
C12 C11 N15 107.8(7) . . ?
C12 C11 H11 126.1 . . ?
N15 C11 H11 126.1 . . ?
C50 C51 C46 119.3(6) . . ?
C50 C51 H51 120.3 . . ?
C46 C51 H51 120.3 . . ?
C86 C84 C88 119.9(6) . . ?
C86 C84 N83 119.0(6) . . ?
C88 C84 N83 121.1(6) . . ?
C27 C26 C25 122.0(6) . . ?
C27 C26 O29 119.3(6) . . ?
C25 C26 O29 118.4(6) . . ?
C27 C28 C23 119.1(6) . . ?
C27 C28 H28 120.4 . . ?
C23 C28 H28 120.4 . . ?
C43 C41 C42 124.4(6) . . ?
C43 C41 O40 118.0(6) . . ?
C42 C41 O40 117.3(6) . . ?
C26 C27 C28 119.9(6) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C5 N4 C3 107.1(6) . . ?
C5 N4 H4 126.4 . . ?
C3 N4 H4 126.4 . . ?
C46 C47 C48 120.8(6) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C61 C87 C86 118.8(6) 2_656 . ?
C61 C87 H87 120.6 2_656 . ?
C86 C87 H87 120.6 . . ?
C41 C43 C97 118.8(6) . 2_656 ?
C41 C43 H43 120.6 . . ?
C97 C43 H43 120.6 2_656 . ?
N45 C44 C5 114.0(6) . . ?
N45 C44 H44 123.0 . . ?
C5 C44 H44 123.0 . . ?
C24 C23 C28 118.7(5) . . ?
C24 C23 N22 121.5(5) . . ?
C28 C23 N22 119.8(5) . . ?
C84 C86 C87 120.8(6) . . ?
C84 C86 H86 119.6 . . ?
C87 C86 H86 119.6 . . ?
N83 C82 C81 112.6(7) . . ?
N83 C82 H82 123.7 . . ?
C81 C82 H82 123.7 . . ?
C69 C68 C67 118.9(7) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 H68 120.6 . . ?
C49 C50 C51 118.5(6) . . ?
C49 C50 H50 120.8 . . ?
C51 C50 H50 120.8 . . ?
C14 N13 C12 106.3(6) . . ?
C14 N13 H13 126.8 . . ?
C12 N13 H13 126.8 . . ?
C64 C65 C66 118.1(6) . . ?
C64 C65 H65 120.9 . . ?
C66 C65 H65 120.9 . . ?
N1 C5 N4 110.4(5) . . ?
N1 C5 C44 116.8(6) . . ?
N4 C5 C44 132.6(6) . . ?
C24 C25 C26 118.6(6) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N17 C16 C14 112.9(6) . . ?
N17 C16 H16 123.5 . . ?
C14 C16 H16 123.5 . . ?
C37 C39 C19 119.1(6) . 2_656 ?
C37 C39 H39 120.4 . . ?
C19 C39 H39 120.4 2_656 . ?
C93 N92 C91 106.2(7) . . ?
C93 N92 H92 126.9 . . ?
C91 N92 H92 126.9 . . ?
C96 C98 C42 120.5(6) . 2_656 ?
C96 C98 H98 119.7 . . ?
C42 C98 H98 119.7 2_656 . ?
C67 C66 C65 119.5(6) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C87 C61 C62 120.9(6) 2_656 . ?
C87 C61 O60 119.4(6) 2_656 . ?
C62 C61 O60 119.5(6) . . ?
C18 C20 C38 119.0(7) . 2_656 ?
C18 C20 H20 120.5 . . ?
C38 C20 H20 120.5 2_656 . ?
N22 C21 C7 113.5(6) . . ?
N22 C21 H21 123.3 . . ?
C7 C21 H21 123.2 . . ?
C3 C2 N1 108.5(6) . . ?
C3 C2 H2 125.8 . . ?
N1 C2 H2 125.8 . . ?
C20 C38 C37 119.7(6) 2_656 . ?
C20 C38 H38 120.2 2_656 . ?
C37 C38 H38 120.2 . . ?
C61 C62 C88 120.7(6) . 2_656 ?
C61 C62 H62 119.7 . . ?
C88 C62 H62 119.7 2_656 . ?
N92 C93 N89 112.6(7) . . ?
N92 C93 C94 131.9(8) . . ?
N89 C93 C94 115.5(6) . . ?
C11 C12 N13 108.2(6) . . ?
C11 C12 H12 125.9 . . ?
N13 C12 H12 125.9 . . ?
C91 C90 N89 110.1(8) . . ?
C91 C90 H90 125.0 . . ?
N89 C90 H90 125.0 . . ?
C43 C97 C96 119.1(6) 2_656 . ?
C43 C97 H97 120.5 2_656 . ?
C96 C97 H97 120.5 . . ?
N70 C71 C72 113.1(7) . . ?
N70 C71 H71 123.4 . . ?
C72 C71 H71 123.4 . . ?
C84 C88 C62 118.9(6) . 2_656 ?
C84 C88 H88 120.6 . . ?
C62 C88 H88 120.6 2_656 . ?
N95 C94 C93 113.8(7) . . ?
N95 C94 H94 123.1 . . ?
C93 C94 H94 123.1 . . ?
N76 C72 N73 108.9(7) . . ?
N76 C72 C71 117.9(7) . . ?
N73 C72 C71 133.1(8) . . ?
C2 C3 N4 107.0(6) . . ?
C2 C3 H3 126.5 . . ?
N4 C3 H3 126.5 . . ?
C41 C42 C98 116.2(6) . 2_656 ?
C41 C42 H42 121.9 . . ?
C98 C42 H42 121.9 2_656 . ?
C81 N80 C79 104.9(7) . . ?
C81 N80 H80 127.6 . . ?
C79 N80 H80 127.6 . . ?
N77 C81 N80 110.9(7) . . ?
N77 C81 C82 118.5(7) . . ?
N80 C81 C82 130.5(8) . . ?
C90 C91 N92 106.5(7) . . ?
C90 C91 H91 126.7 . . ?
N92 C91 H91 126.7 . . ?
N76 C75 C74 107.3(8) . . ?
N76 C75 H75 126.3 . . ?
C74 C75 H75 126.3 . . ?
C78 C79 N80 108.2(7) . . ?
C78 C79 H79 125.9 . . ?
N80 C79 H79 125.9 . . ?
C79 C78 N77 111.0(8) . . ?
C79 C78 H78 124.5 . . ?
N77 C78 H78 124.5 . . ?
C74 N73 C72 109.5(8) . . ?
C74 N73 H73 125.2 . . ?
C72 N73 H73 125.2 . . ?
N73 C74 C75 106.3(9) . . ?
N73 C74 H74 126.9 . . ?
C75 C74 H74 126.9 . . ?
F111 B108 F109 111.0(8) . . ?
F111 B108 F110 108.5(8) . . ?
F109 B108 F110 113.8(8) . . ?
F111 B108 F112 110.2(7) . . ?
F109 B108 F112 108.4(7) . . ?
F110 B108 F112 104.7(8) . . ?
C102 C101 C100 118.0(8) . . ?
C102 C101 H101 121.0 . . ?
C100 C101 H101 121.0 . . ?
C103 C102 C101 121.2(7) . . ?
C103 C102 H102 119.4 . . ?
C101 C102 H102 119.4 . . ?
C102 C103 C104 119.5(7) . . ?
C102 C103 H103 120.2 . . ?
C104 C103 H103 120.2 . . ?
C99 C104 C103 122.2(8) . . ?
C99 C104 H104 118.9 . . ?
C103 C104 H104 118.9 . . ?
C104 C99 C100 121.0(7) . . ?
C104 C99 H99 119.5 . . ?
C100 C99 H99 119.5 . . ?
C99 C100 C101 118.1(7) . . ?
C99 C100 H100 121.0 . . ?
C101 C100 H100 121.0 . . ?
F114 B113 F116 115.5(13) . . ?
F114 B113 F115 104.1(12) . . ?
F116 B113 F115 110.6(12) . . ?
F114 B113 F117 111.5(12) . . ?
F116 B113 F117 108.1(12) . . ?
F115 B113 F117 106.6(12) . . ?
F120 B118 F122 122.5(19) . . ?
F120 B118 F121 99.7(14) . . ?
F122 B118 F121 109.6(16) . . ?
F120 B118 F119 108.0(15) . . ?
F122 B118 F119 104.9(14) . . ?
F121 B118 F119 112.3(17) . . ?
C154 C155 H15D 109.5 . . ?
C154 C155 H15E 109.5 . . ?
H15D C155 H15E 109.5 . . ?
C154 C155 H15F 109.5 . . ?
H15D C155 H15F 109.5 . . ?
H15E C155 H15F 109.5 . . ?
N153 C154 C155 175.4(14) . . ?
N144 C145 C146 156(4) . . ?
C145 C146 H14A 109.5 . . ?
C145 C146 H14B 109.5 . . ?
H14A C146 H14B 109.5 . . ?
C145 C146 H14C 109.5 . . ?
H14A C146 H14C 109.5 . . ?
H14B C146 H14C 109.5 . . ?
N147 C148 C149 160(2) . . ?
C148 C149 H14D 109.5 . . ?
C148 C149 H14E 109.5 . . ?
H14D C149 H14E 109.5 . . ?
C148 C149 H14F 109.5 . . ?
H14D C149 H14F 109.5 . . ?
H14E C149 H14F 109.5 . . ?
N141 C142 C143 173(2) . . ?
N156 C157 C158 176(2) . . ?
C157 C158 H15A 109.5 . . ?
C157 C158 H15B 109.5 . . ?
H15A C158 H15B 109.5 . . ?
C157 C158 H15C 109.5 . . ?
H15A C158 H15C 109.5 . . ?
H15B C158 H15C 109.5 . . ?
N150 C151 C152 174(2) . . ?
C142 C143 H14G 109.5 . . ?
C142 C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
C142 C143 H14I 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C151 C152 H15G 109.5 . . ?
C151 C152 H15H 109.5 . . ?
H15G C152 H15H 109.5 . . ?
C151 C152 H15I 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
N138 C139 C140 173(2) . . ?
C139 C140 H14J 109.5 . . ?
C139 C140 H14K 109.5 . . ?
H14J C140 H14K 109.5 . . ?
C139 C140 H14L 109.5 . . ?
H14J C140 H14L 109.5 . . ?
H14K C140 H14L 109.5 . . ?
F132 B129 F133 110.6(17) . . ?
F132 B129 F131 106.4(16) . . ?
F133 B129 F131 112.5(17) . . ?
F132 B129 F134 109.4(17) . . ?
F133 B129 F134 109.6(17) . . ?
F131 B129 F134 108.2(16) . . ?
F124 B123 F126 112.2(18) . . ?
F124 B123 F127 103.7(16) . . ?
F126 B123 F127 110.9(17) . . ?
F124 B123 F125 109.6(17) . . ?
F126 B123 F125 107.1(16) . . ?
F127 B123 F125 113.4(17) . . ?
F2 B1 F2 132(8) . 2_655 ?
F2 B1 F3 115(3) . . ?
F2 B1 F3 100(2) 2_655 . ?
F2 B1 F3 100(2) . 2_655 ?
F2 B1 F3 115(3) 2_655 2_655 ?
F3 B1 F3 83(5) . 2_655 ?
B1 F3 F3 49(3) . 2_655 ?
C4 C1 C6 122(2) . 5_666 ?
C4 C1 H1 118.9 . . ?
C6 C1 H1 119.0 5_666 . ?
C1 C4 C6 120(3) . . ?
C1 C4 H4A 120.0 . . ?
C6 C4 H4A 120.0 . . ?
C1 C6 C4 118(2) 5_666 . ?
C1 C6 H6 121.1 5_666 . ?
C4 C6 H6 121.1 . . ?
C13 C8 C15 114.1(14) 7_566 . ?
C13 C8 H8A 122.9 7_566 . ?
C15 C8 H8A 122.9 . . ?
C8 C13 C15 124.0(15) 7_566 . ?
C8 C13 H13A 118.0 7_566 . ?
C15 C13 H13A 118.0 . . ?
C13 C15 C8 121.8(15) . . ?
C13 C15 H15 119.1 . . ?
C8 C15 H15 119.1 . . ?
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        65.08
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.731
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.126
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.171 0.690 0.114 368 33 ' '
2 0.329 0.810 -0.114 368 33 ' '
3 0.671 0.190 0.114 368 33 ' '
4 0.829 0.310 -0.114 368 33 ' '
5 0.287 0.986 0.086 12 1 ' '
6 0.787 0.486 0.086 12 1 ' '
7 0.329 0.190 0.386 368 33 ' '
8 0.829 0.690 0.386 368 33 ' '
9 0.213 0.486 0.414 12 1 ' '
10 0.713 0.986 0.414 12 1 ' '
11 0.171 0.310 0.614 368 33 ' '
12 0.671 0.810 0.614 368 33 ' '
13 0.287 0.014 0.586 12 1 ' '
14 0.787 0.514 0.586 12 1 ' '
15 0.213 0.514 0.914 12 1 ' '
16 0.713 0.014 0.914 12 1 ' '
_platon_squeeze_details          
;
;
_iucr_refine_instructions_details 
;
TITL awf-500 in C2/c #15
CELL 1.54178 46.2462 15.5937 37.854 90 123.814 90
ZERR 4 0.0008 0.0003 0.0027 0 0.009 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H B F Fe N O
UNIT 736 648 32 128 16 248 48
EQIV $1 1-X,1-Y,1-Z
EQIV $2 0.5-X,1.5-Y,1-Z
DFIX 21.633 F122 F119 F122 F120 F122 F121 F119 F120 F119 F121 F120 F121
DFIX 21 B118 F122 B118 F119 B118 F120 B118 F121
DFIX 21 B108 F109 B108 F112 B108 F110 B108 F111
DFIX 21.633 F109 F112 F109 F110 F109 F111 F112 F110 F112 F111 F110 F111
DFIX 21 B113 F116 B113 F114 B113 F115 B113 F117
DFIX 21.633 F116 F114 F116 F115 F116 F117 F114 F115 F114 F117 F115 F117
DFIX 21 B129 F131 B129 F134 B129 F133 B129 F132
DFIX 21.633 F131 F134 F131 F133 F131 F132 F134 F133 F134 F132 F133 F132
DFIX 21 B123 F125 B123 F126 B123 F124 B123 F127
DFIX 21.633 F125 F126 F125 F124 F125 F127 F126 F124 F126 F127 F124 F127
DFIX 1.15 N144 C145
DFIX 1.45 C145 C146
DFIX 1.15 N138 C139
DFIX 1.45 C139 C140
DFIX 1.4 C6 C1_$1
DFIX 1.4 C1 C6_$1
DFIX 1.4 C4 C1 C4 H4a C4 C6
DFIX 1.4 C4_$1 C1_$1 C4_$1 H4a_$1 C4_$1 C6_$1
FLAT C7 N6 C10 C9 N8
FLAT C6 C1_$1 C4_$1 C6_$1 C1 C4
FLAT C13_$2 C15_$2 C8_$2 C13 C15 C8
EADP F133 F131 F132 B129 F134
EADP F127 F125 B123 F126 F124
EADP B118 F120 F119 F122 F121
EADP F2 B1 F3
EADP F117 F114 B113 F115 F116
EADP N8 C7 N6 C10 C9
L.S. 15
PLAN 20
TEMP -120.15
REM reset to C2/c #15
BOND $H
fmap 2
acta
SHEL 8 0.85
OMIT 1 1 5
OMIT 4 2 0
REM <HKL>D:/Structures/AWF500/AWF-500/awf-500-sr.hkl</HKL>
WGHT 0.200000
EXTI 0.000184
FVAR 0.64132 1.37248
FE1 5 0.370949 0.882723 0.529093 11.00000 0.04794 0.05115 =
0.05119 0.00172 0.02489 0.00086
FE2 5 0.372987 0.245719 0.801407 11.00000 0.06340 0.05865 =
0.07032 0.00529 0.04481 0.00048
O63 7 0.378396 0.442515 0.639466 11.00000 0.05685 0.06101 =
0.05840 0.00788 0.03136 0.00432
O36 7 0.620881 0.672679 0.803024 11.00000 0.05550 0.06652 =
0.05265 0.00285 0.02661 0.01441
N17 6 0.348150 0.786591 0.539274 11.00000 0.05422 0.04868 =
0.04882 -0.00261 0.02500 0.00426
O29 7 0.529693 0.853986 0.730422 11.00000 0.04773 0.06313 =
0.05677 -0.00480 0.01662 0.01261
N22 6 0.397740 0.934158 0.587813 11.00000 0.05129 0.05538 =
0.05288 0.00334 0.02945 0.00013
O60 7 0.470537 0.264452 0.687695 11.00000 0.06423 0.04885 =
0.07203 0.00977 0.04038 0.00572
O40 7 0.545058 0.641385 0.660389 11.00000 0.07703 0.05537 =
0.05860 0.00131 0.03225 0.01151
N15 6 0.338993 0.842889 0.470441 11.00000 0.05197 0.06589 =
0.05291 0.00350 0.02903 0.00480
N45 6 0.411389 0.815330 0.538034 11.00000 0.05271 0.05544 =
0.05182 0.00448 0.02903 0.00196
O53 7 0.451099 0.478797 0.596433 11.00000 0.06382 0.05756 =
0.07940 0.01737 0.04717 0.01107
N6 6 0.336669 0.968301 0.521257 11.00000 0.06670 0.10210 =
0.06620 -0.01171 0.01442 0.03230
C7 1 0.350339 1.021964 0.554302 11.00000 0.06670 0.10210 =
0.06620 -0.01171 0.01442 0.03230
N8 6 0.328100 1.087356 0.542753 11.00000 0.06670 0.10210 =
0.06620 -0.01171 0.01442 0.03230
AFIX 43
H8 2 0.331337 1.131799 0.558898 11.00000 -1.20000
AFIX 0
C9 1 0.300034 1.075555 0.502895 11.00000 0.06670 0.10210 =
0.06620 -0.01171 0.01442 0.03230
AFIX 43
H9 2 0.280674 1.112978 0.487285 11.00000 -1.20000
AFIX 0
C10 1 0.304940 0.999547 0.489499 11.00000 0.06670 0.10210 =
0.06620 -0.01171 0.01442 0.03230
AFIX 43
H10 2 0.289189 0.972847 0.462877 11.00000 -1.20000
AFIX 0
N59 6 0.462189 0.373024 0.641650 11.00000 0.05454 0.04857 =
0.06227 0.00267 0.03175 -0.00514
N57 6 0.425007 0.351751 0.665912 11.00000 0.04969 0.05214 =
0.05989 0.00560 0.02915 0.00316
N31 6 0.574655 0.766303 0.767858 11.00000 0.04673 0.06168 =
0.04996 -0.00115 0.02146 0.00640
N89 6 0.392100 0.158312 0.845976 11.00000 0.08210 0.05882 =
0.08335 0.00763 0.06029 0.00152
N83 6 0.397600 0.190769 0.776892 11.00000 0.06133 0.05474 =
0.06581 -0.00306 0.03880 -0.00397
N55 6 0.412979 0.463694 0.616816 11.00000 0.05286 0.05398 =
0.06203 0.00154 0.03276 0.00211
C46 1 0.420980 0.729051 0.553116 11.00000 0.05790 0.05057 =
0.05361 0.00423 0.03546 0.00030
N35 6 0.536077 0.747688 0.692805 11.00000 0.05227 0.05400 =
0.05079 0.00098 0.02713 0.00354
N1 6 0.391611 0.968341 0.511927 11.00000 0.05367 0.05306 =
0.06386 0.00439 0.03517 0.00289
N70 6 0.352025 0.343606 0.761539 11.00000 0.06443 0.05827 =
0.08508 0.00306 0.05036 -0.00198
N95 6 0.415010 0.308273 0.847942 11.00000 0.06293 0.05988 =
0.06932 0.01025 0.04467 0.00527
C58 1 0.451991 0.333838 0.663726 11.00000 0.05439 0.04792 =
0.05227 0.00296 0.02685 0.00351
C30 1 0.546945 0.784711 0.729518 11.00000 0.04640 0.04775 =
0.05835 0.00016 0.02288 0.00299
C32 1 0.591981 0.699081 0.767153 11.00000 0.04185 0.05704 =
0.05559 0.00061 0.01986 0.00549
N33 6 0.584682 0.651474 0.732887 11.00000 0.06011 0.05937 =
0.05367 -0.00159 0.02781 0.01069
C54 1 0.441301 0.437413 0.618837 11.00000 0.05615 0.05629 =
0.05391 0.00052 0.02868 0.00466
C18 1 0.355371 0.756024 0.579907 11.00000 0.04689 0.05992 =
0.04437 0.00386 0.02538 -0.00333
C56 1 0.406520 0.417648 0.641196 11.00000 0.04670 0.04986 =
0.05727 -0.00066 0.02971 -0.00013
C49 1 0.438753 0.563799 0.581921 11.00000 0.05947 0.05349 =
0.06126 0.01011 0.03785 0.00809
C64 1 0.372740 0.414453 0.670556 11.00000 0.06001 0.05492 =
0.05903 0.01069 0.03770 0.01029
C34 1 0.555817 0.681016 0.697391 11.00000 0.06247 0.05606 =
0.04954 -0.00329 0.02751 -0.00420
N77 6 0.337271 0.165128 0.762459 11.00000 0.05974 0.06777 =
0.08396 0.01170 0.04703 -0.00206
C14 1 0.319287 0.778505 0.467196 11.00000 0.05136 0.06355 =
0.04933 -0.00930 0.01990 -0.00521
C67 1 0.358315 0.369682 0.729069 11.00000 0.06099 0.05405 =
0.06823 0.01479 0.03962 0.01052
C48 1 0.459283 0.628825 0.608177 11.00000 0.05738 0.06152 =
0.05850 0.00972 0.02804 0.00397
AFIX 43
H48 2 0.479083 0.617365 0.635908 11.00000 -1.20000
AFIX 0
C37 1 0.628262 0.704971 0.841873 11.00000 0.04189 0.05720 =
0.04803 0.00006 0.01750 0.01351
C19 1 0.346464 0.806454 0.602365 11.00000 0.04899 0.05501 =
0.06058 0.00166 0.02678 -0.00529
AFIX 43
H19 2 0.335366 0.860168 0.591169 11.00000 -1.20000
AFIX 0
C24 1 0.436529 0.843853 0.649873 11.00000 0.04284 0.06714 =
0.05765 0.00549 0.01449 -0.00722
AFIX 43
H24 2 0.417083 0.810075 0.643479 11.00000 -1.20000
AFIX 0
C96 1 0.425136 0.394518 0.845547 11.00000 0.06185 0.06044 =
0.06071 0.00120 0.03862 -0.00490
N76 6 0.343379 0.292881 0.819250 11.00000 0.07815 0.07383 =
0.08405 0.00925 0.06010 0.00362
C69 1 0.387161 0.461226 0.707685 11.00000 0.07201 0.05248 =
0.06791 -0.00183 0.04119 -0.01110
AFIX 43
H69 2 0.402127 0.508198 0.712897 11.00000 -1.20000
AFIX 0
C11 1 0.327520 0.867435 0.429582 11.00000 0.05790 0.07535 =
0.04872 0.00513 0.02363 0.00883
AFIX 43
H11 2 0.337008 0.912114 0.421950 11.00000 -1.20000
AFIX 0
C51 1 0.400247 0.661045 0.527051 11.00000 0.05843 0.05691 =
0.05444 0.00734 0.03151 0.00617
AFIX 43
H51 2 0.380000 0.672047 0.499614 11.00000 -1.20000
AFIX 0
C84 1 0.431759 0.209949 0.787193 11.00000 0.05569 0.04681 =
0.06538 -0.00683 0.03669 0.00204
C26 1 0.496591 0.871895 0.692919 11.00000 0.04372 0.06044 =
0.04682 -0.00413 0.01849 0.00561
C28 1 0.460621 0.962049 0.633545 11.00000 0.05141 0.05377 =
0.06756 0.00544 0.02469 -0.00530
AFIX 43
H28 2 0.457950 1.009228 0.616084 11.00000 -1.20000
AFIX 0
C41 1 0.556692 0.556118 0.661090 11.00000 0.06861 0.06969 =
0.04569 -0.00122 0.02896 0.01133
C27 1 0.492931 0.941137 0.668688 11.00000 0.04309 0.05406 =
0.07513 0.00068 0.02181 -0.00223
AFIX 43
H27 2 0.512645 0.974857 0.676057 11.00000 -1.20000
AFIX 0
N4 6 0.432602 1.003404 0.501786 11.00000 0.07604 0.06779 =
0.09391 0.00394 0.05874 -0.00200
AFIX 43
H4 2 0.451024 0.999763 0.500581 11.00000 -1.20000
AFIX 0
C47 1 0.450195 0.712753 0.592893 11.00000 0.05635 0.05141 =
0.06009 0.00502 0.02438 0.00114
AFIX 43
H47 2 0.464361 0.759100 0.610176 11.00000 -1.20000
AFIX 0
C87 1 0.468299 0.291451 0.772849 11.00000 0.05226 0.05370 =
0.06419 -0.00239 0.03183 -0.01295
AFIX 43
H87 2 0.470829 0.334055 0.756814 11.00000 -1.20000
AFIX 0
C43 1 0.537917 0.489769 0.661898 11.00000 0.05846 0.06356 =
0.06155 -0.00098 0.03752 0.00051
AFIX 43
H43 2 0.519274 0.500179 0.665140 11.00000 -1.20000
AFIX 0
C44 1 0.431412 0.856561 0.529795 11.00000 0.05619 0.05488 =
0.06262 0.00365 0.03473 0.00356
AFIX 43
H44 2 0.451422 0.831629 0.532827 11.00000 -1.20000
AFIX 0
C23 1 0.431530 0.912474 0.623809 11.00000 0.04190 0.05529 =
0.04655 0.00099 0.02263 0.00026
C86 1 0.435536 0.270882 0.763856 11.00000 0.06291 0.05865 =
0.06096 0.00422 0.03522 -0.00228
AFIX 43
H86 2 0.415551 0.299372 0.741291 11.00000 -1.20000
AFIX 0
C82 1 0.382421 0.124168 0.754117 11.00000 0.05806 0.07552 =
0.06840 -0.00689 0.03652 -0.00407
AFIX 43
H82 2 0.392655 0.086996 0.744120 11.00000 -1.20000
AFIX 0
C68 1 0.379752 0.439486 0.737151 11.00000 0.07453 0.06162 =
0.06326 0.00412 0.03534 -0.00338
AFIX 43
H68 2 0.389176 0.471788 0.762565 11.00000 -1.20000
AFIX 0
C50 1 0.409664 0.576787 0.541841 11.00000 0.06528 0.05452 =
0.06714 -0.00242 0.04035 0.00329
AFIX 43
H50 2 0.396220 0.529672 0.524520 11.00000 -1.20000
AFIX 0
N13 6 0.294563 0.761288 0.425706 11.00000 0.04856 0.07956 =
0.05334 0.00119 0.02112 -0.00383
AFIX 43
H13 2 0.278081 0.722243 0.415856 11.00000 -1.20000
AFIX 0
C65 1 0.350849 0.345262 0.661895 11.00000 0.05378 0.04898 =
0.06726 -0.00668 0.03627 -0.00558
AFIX 43
H65 2 0.340645 0.314496 0.635934 11.00000 -1.20000
AFIX 0
C5 1 0.420693 0.942261 0.515848 11.00000 0.06312 0.05430 =
0.05633 0.00852 0.03614 -0.00087
C25 1 0.468704 0.823578 0.684513 11.00000 0.05483 0.06199 =
0.05945 0.00254 0.02727 -0.00127
AFIX 43
H25 2 0.471696 0.776954 0.702412 11.00000 -1.20000
AFIX 0
C16 1 0.324567 0.745398 0.505908 11.00000 0.05224 0.06304 =
0.05115 0.00030 0.02742 -0.00082
AFIX 43
H16 2 0.311998 0.698172 0.506775 11.00000 -1.20000
AFIX 0
C39 1 0.646286 0.778710 0.858696 11.00000 0.04494 0.06397 =
0.05081 0.00685 0.02483 0.00651
AFIX 43
H39 2 0.653867 0.811030 0.844017 11.00000 -1.20000
AFIX 0
N92 6 0.432964 0.119268 0.910598 11.00000 0.08182 0.08120 =
0.07741 0.02111 0.04425 0.01716
AFIX 43
H92 2 0.451951 0.120886 0.936489 11.00000 -1.20000
AFIX 0
C98 1 0.406426 0.462134 0.845778 11.00000 0.07454 0.06775 =
0.07335 0.00781 0.05485 0.00182
AFIX 43
H98 2 0.387043 0.451826 0.847591 11.00000 -1.20000
AFIX 0
C66 1 0.344213 0.322036 0.692551 11.00000 0.05545 0.05585 =
0.06622 0.00493 0.03269 -0.00032
AFIX 43
H66 2 0.330058 0.273672 0.688070 11.00000 -1.20000
AFIX 0
C61 1 0.503304 0.249324 0.694904 11.00000 0.04024 0.05480 =
0.06345 0.01190 0.02780 0.00711
C20 1 0.372836 0.679796 0.596510 11.00000 0.07724 0.05258 =
0.06528 -0.00277 0.04055 -0.00153
AFIX 43
H20 2 0.378435 0.644582 0.580641 11.00000 -1.20000
AFIX 0
C21 1 0.383467 1.005128 0.590666 11.00000 0.06363 0.05941 =
0.05219 -0.00563 0.02057 0.00857
AFIX 43
H21 2 0.394604 1.041178 0.615016 11.00000 -1.20000
AFIX 0
C2 1 0.385024 1.049830 0.495747 11.00000 0.07159 0.06478 =
0.07688 0.00990 0.04434 0.00739
AFIX 43
H2 2 0.365954 1.084729 0.489742 11.00000 -1.20000
AFIX 0
C38 1 0.617929 0.655342 0.863511 11.00000 0.06931 0.06094 =
0.06920 -0.00158 0.04347 -0.00088
AFIX 43
H38 2 0.604574 0.604837 0.850798 11.00000 -1.20000
AFIX 0
C62 1 0.506833 0.187020 0.672170 11.00000 0.06968 0.06339 =
0.07853 -0.02155 0.04186 -0.01855
AFIX 43
H62 2 0.486853 0.157012 0.650479 11.00000 -1.20000
AFIX 0
C93 1 0.421503 0.179431 0.881547 11.00000 0.07798 0.05862 =
0.07906 0.01293 0.05338 0.01109
C12 1 0.300384 0.816546 0.402391 11.00000 0.05919 0.08667 =
0.05201 -0.00723 0.02150 0.00610
AFIX 43
H12 2 0.287577 0.818880 0.372239 11.00000 -1.20000
AFIX 0
C90 1 0.384752 0.076720 0.853419 11.00000 0.09524 0.06857 =
0.09156 0.01226 0.06230 -0.00093
AFIX 43
H90 2 0.365084 0.043493 0.833418 11.00000 -1.20000
AFIX 0
C97 1 0.453606 0.407754 0.842046 11.00000 0.05024 0.06218 =
0.06118 -0.00977 0.02659 -0.00085
AFIX 43
H97 2 0.466724 0.360466 0.842419 11.00000 -1.20000
AFIX 0
C71 1 0.329377 0.387613 0.763233 11.00000 0.07645 0.06951 =
0.09884 0.01836 0.05553 0.01802
AFIX 43
H71 2 0.316399 0.433169 0.744206 11.00000 -1.20000
AFIX 0
C88 1 0.460642 0.167111 0.819538 11.00000 0.05552 0.05958 =
0.06915 0.00740 0.03378 0.00183
AFIX 43
H88 2 0.458309 0.124762 0.835837 11.00000 -1.20000
AFIX 0
C94 1 0.434371 0.266062 0.882549 11.00000 0.06829 0.07191 =
0.06665 0.01014 0.04661 0.00241
AFIX 43
H94 2 0.455117 0.288760 0.906601 11.00000 -1.20000
AFIX 0
C72 1 0.325664 0.361092 0.796682 11.00000 0.08743 0.08112 =
0.11016 0.02201 0.07456 0.02091
C3 1 0.410521 1.072479 0.489694 11.00000 0.09234 0.06462 =
0.09668 0.02864 0.05957 0.00948
AFIX 43
H3 2 0.412598 1.125788 0.479143 11.00000 -1.20000
AFIX 0
C42 1 0.584374 0.546668 0.656640 11.00000 0.06609 0.05404 =
0.07137 0.00027 0.03896 -0.00217
AFIX 43
H42 2 0.596391 0.594653 0.655308 11.00000 -1.20000
AFIX 0
N80 6 0.323993 0.048097 0.722822 11.00000 0.07931 0.09155 =
0.09604 -0.02227 0.05231 -0.02658
AFIX 43
H80 2 0.325475 0.005340 0.708732 11.00000 -1.20000
AFIX 0
C81 1 0.348216 0.111855 0.745351 11.00000 0.06405 0.08346 =
0.06124 0.00099 0.03669 -0.01539
C91 1 0.408949 0.052039 0.892163 11.00000 0.11458 0.06447 =
0.12712 0.01841 0.08984 0.00947
AFIX 43
H91 2 0.409948 -0.001035 0.905122 11.00000 -1.20000
AFIX 0
C75 1 0.336186 0.280314 0.848520 11.00000 0.11325 0.09268 =
0.11820 0.02487 0.09366 0.02131
AFIX 43
H75 2 0.346677 0.239018 0.870720 11.00000 -1.20000
AFIX 0
C79 1 0.296872 0.066205 0.727268 11.00000 0.08212 0.10615 =
0.10653 -0.02304 0.06461 -0.03568
AFIX 43
H79 2 0.276249 0.033274 0.716005 11.00000 -1.20000
AFIX 0
C78 1 0.304452 0.135606 0.749373 11.00000 0.06787 0.09729 =
0.10172 -0.01564 0.05471 -0.02254
AFIX 43
H78 2 0.289537 0.162817 0.755815 11.00000 -1.20000
AFIX 0
N73 6 0.305640 0.388426 0.809726 11.00000 0.15578 0.08619 =
0.18849 0.04032 0.14596 0.04568
AFIX 43
H73 2 0.291483 0.432736 0.799229 11.00000 -1.20000
AFIX 0
C74 1 0.310346 0.339234 0.840414 11.00000 0.12172 0.13434 =
0.15461 0.04469 0.11019 0.04101
AFIX 43
H74 2 0.298581 0.342732 0.854441 11.00000 -1.20000
AFIX 0
F112 4 0.518279 0.092766 0.501795 11.00000 0.08696 0.11174 =
0.10356 0.00821 0.05574 0.01602
F111 4 0.459893 0.113258 0.464796 11.00000 0.07689 0.16523 =
0.13142 0.03821 0.06526 -0.00194
F109 4 0.493588 0.207530 0.458761 11.00000 0.14657 0.11886 =
0.14477 0.05077 0.09252 0.00389
B108 3 0.491100 0.153486 0.485485 11.00000 0.08155 0.07769 =
0.11356 0.01246 0.06322 0.00586
F110 4 0.496046 0.193996 0.521361 11.00000 0.19015 0.15501 =
0.16238 -0.01543 0.11449 0.04586
C101 1 0.362691 0.894226 0.153749 11.00000 0.08149 0.08284 =
0.07700 0.00655 0.04814 -0.01122
AFIX 43
H101 2 0.341182 0.864743 0.136742 11.00000 -1.20000
AFIX 0
C102 1 0.394311 0.851660 0.170574 11.00000 0.08355 0.05458 =
0.08676 0.01192 0.05071 0.00637
AFIX 43
H102 2 0.394282 0.792589 0.164415 11.00000 -1.20000
AFIX 0
C103 1 0.425172 0.893262 0.195638 11.00000 0.06642 0.07318 =
0.06883 0.01072 0.04121 0.01377
AFIX 43
H103 2 0.446493 0.863081 0.207509 11.00000 -1.20000
AFIX 0
C104 1 0.425285 0.978946 0.203633 11.00000 0.08604 0.05690 =
0.06777 -0.00257 0.04095 -0.01062
AFIX 43
H104 2 0.446965 1.007768 0.220510 11.00000 -1.20000
AFIX 0
C99 1 0.396522 1.022504 0.188803 11.00000 0.08428 0.05180 =
0.08297 0.00176 0.05110 0.00414
AFIX 43
H99 2 0.397782 1.081602 0.195619 11.00000 -1.20000
AFIX 0
C100 1 0.363638 0.982911 0.162815 11.00000 0.07923 0.08092 =
0.08745 0.02213 0.05241 0.02426
AFIX 43
H100 2 0.342772 1.014710 0.151732 11.00000 -1.20000
AFIX 0
F117 4 0.807393 0.399303 0.671650 11.00000 0.16422
B113 3 0.774590 0.361364 0.654186 11.00000 0.16422
F116 4 0.757504 0.406046 0.667514 11.00000 0.16422
F114 4 0.777261 0.276885 0.661897 11.00000 0.16422
F115 4 0.757606 0.366877 0.610819 11.00000 0.16422
B118 3 0.229165 0.287455 0.430255 11.00000 0.26536
F119 4 0.197041 0.284604 0.426564 11.00000 0.26536
F121 4 0.225061 0.307683 0.391607 11.00000 0.26536
F122 4 0.246986 0.348392 0.458164 11.00000 0.26536
F120 4 0.240807 0.208684 0.435302 11.00000 0.26536
C155 1 0.545181 0.885318 0.630783 11.00000 0.16667
AFIX 33
H15D 2 0.564226 0.902368 0.659454 11.00000 -1.50000
H15E 2 0.554821 0.862982 0.615206 11.00000 -1.50000
H15F 2 0.531193 0.840724 0.632728 11.00000 -1.50000
AFIX 0
C154 1 0.523133 0.960138 0.608227 11.00000 0.12770
N153 6 0.506518 1.022479 0.592868 11.00000 0.14387
N150 6 0.383406 0.113718 0.271341 11.00000 0.18653
N147 6 0.590619 0.266404 0.553418 11.00000 0.16941
N144 6 0.325631 0.562632 0.454239 11.00000 0.19209
C145 1 0.313799 0.508418 0.429868 11.00000 0.35161
C146 1 0.289444 0.437225 0.405718 11.00000 0.34092
AFIX 33
H14A 2 0.279518 0.415975 0.421152 11.00000 -1.50000
H14B 2 0.301990 0.390683 0.402395 11.00000 -1.50000
H14C 2 0.270699 0.457878 0.377618 11.00000 -1.50000
AFIX 0
C148 1 0.589426 0.337528 0.553913 11.00000 0.15943
C149 1 0.601171 0.426553 0.562954 11.00000 0.19453
AFIX 33
H14D 2 0.585413 0.462196 0.538141 11.00000 -1.50000
H14E 2 0.624770 0.430364 0.569305 11.00000 -1.50000
H14F 2 0.601212 0.446843 0.587485 11.00000 -1.50000
AFIX 0
N141 6 0.336482 0.282170 0.561950 11.00000 0.19829
C142 1 0.327371 0.358061 0.547557 11.00000 0.16161
C157 1 0.711448 0.532046 0.877611 11.00000 0.16891
C158 1 0.698292 0.577471 0.840675 11.00000 0.17438
AFIX 33
H15A 2 0.698528 0.541429 0.819629 11.00000 -1.50000
H15B 2 0.712610 0.628551 0.846376 11.00000 -1.50000
H15C 2 0.674336 0.594901 0.829622 11.00000 -1.50000
AFIX 0
C151 1 0.364808 0.176764 0.267029 11.00000 0.17271
N156 6 0.721349 0.489312 0.909892 11.00000 0.22988
C143 1 0.317853 0.456399 0.535330 11.00000 0.28201
AFIX 33
H14G 2 0.315141 0.484478 0.556483 11.00000 -1.50000
H14H 2 0.296021 0.460734 0.507221 11.00000 -1.50000
H14I 2 0.336535 0.484539 0.534755 11.00000 -1.50000
AFIX 0
C152 1 0.347929 0.247928 0.265998 11.00000 0.20742
AFIX 33
H15G 2 0.354359 0.295893 0.254967 11.00000 -1.50000
H15H 2 0.354364 0.261459 0.294796 11.00000 -1.50000
H15I 2 0.322764 0.238294 0.247478 11.00000 -1.50000
AFIX 0
N138 6 0.410100 0.192021 0.581330 11.00000 0.15872
C139 1 0.431156 0.211039 0.573692 11.00000 0.17717
C140 1 0.457825 0.247713 0.565050 11.00000 0.21256
AFIX 33
H14J 2 0.467572 0.301272 0.580927 11.00000 -1.50000
H14K 2 0.446165 0.258971 0.534569 11.00000 -1.50000
H14L 2 0.476594 0.206076 0.574192 11.00000 -1.50000
AFIX 0
PART 1
F131 4 0.282763 0.446733 0.300556 10.25000 0.11657
F134 4 0.313701 0.422430 0.271878 10.25000 0.11657
F133 4 0.341590 0.424493 0.343815 10.25000 0.11657
F132 4 0.304068 0.318125 0.305590 10.25000 0.11657
B129 3 0.311043 0.403166 0.306298 10.25000 0.11657
PART 0
PART 2
F125 4 0.266761 0.468169 0.266455 10.25000 0.11909
F126 4 0.273239 0.330288 0.257537 10.25000 0.11909
F124 4 0.295020 0.431226 0.236061 10.25000 0.11909
F127 4 0.322179 0.406397 0.303367 10.25000 0.11909
B123 3 0.289016 0.408393 0.265754 10.25000 0.11909
PART 0
B1 3 0.500000 0.434798 0.250000 10.50000 0.29986
F2 4 0.484784 0.403134 0.264475 11.00000 0.29986
F3 4 0.483864 0.497084 0.223382 11.00000 0.29986
C1 1 0.499309 0.523994 0.463883 11.00000 0.22268
AFIX 43
H1 2 0.498634 0.539815 0.439198 11.00000 -1.20000
AFIX 0
C4 1 0.492335 0.437463 0.468583 11.00000 0.26695
AFIX 43
H4A 2 0.487405 0.396346 0.447401 11.00000 -1.20000
AFIX 0
C6 1 0.492733 0.412353 0.505037 11.00000 0.23067
AFIX 43
H6 2 0.487841 0.354938 0.508476 11.00000 -1.20000
AFIX 0
C8 1 0.255172 0.662983 0.516653 11.00000 0.14940
AFIX 43
H8A 2 0.258449 0.605822 0.526901 11.00000 -1.20000
AFIX 0
C13 1 0.236314 0.767911 0.458064 11.00000 0.13972
AFIX 43
H13A 2 0.226874 0.777278 0.428774 11.00000 -1.20000
AFIX 0
C15 1 0.240495 0.683514 0.472211 11.00000 0.17005
AFIX 43
H15 2 0.233584 0.638096 0.452327 11.00000 -1.20000
HKLF 4
REM awf-500 in C2/c #15
REM R1 = 0.1416 for 13408 Fo > 4sig(Fo) and 0.1571 for all 19209 data
REM 1140 parameters refined using 70 restraints
END
WGHT 0.2000 0.0000
REM Highest difference peak 1.731, deepest hole -0.853, 1-sigma level 0.126
Q1 1 0.2570 0.3499 0.2289 11.00000 0.05 1.34
Q2 1 0.2542 0.4819 0.2512 11.00000 0.05 1.18
Q3 1 0.7729 0.3641 0.6920 11.00000 0.05 1.13
Q4 1 0.2376 0.4007 0.4349 11.00000 0.05 1.08
Q5 1 0.7456 0.3817 0.6266 11.00000 0.05 1.02
Q6 1 0.3743 0.2511 0.5588 11.00000 0.05 1.02
Q7 1 0.4888 0.3631 0.2499 11.00000 0.05 0.98
Q8 1 0.2379 0.3950 0.3939 11.00000 0.05 0.98
Q9 1 0.5015 0.3903 0.4497 11.00000 0.05 0.81
Q10 1 0.7503 0.4392 0.6471 11.00000 0.05 0.80
Q11 1 0.4614 0.4192 0.2271 11.00000 0.05 0.80
Q12 1 0.5000 0.5390 0.2500 10.50000 0.05 0.79
Q13 1 0.4582 0.4508 0.2126 11.00000 0.05 0.78
Q14 1 0.2368 0.2419 0.4013 11.00000 0.05 0.75
Q15 1 0.4091 0.0830 0.3016 11.00000 0.05 0.73
Q16 1 0.3170 1.0603 0.5500 11.00000 0.05 0.72
Q17 1 0.2357 0.3290 0.3704 11.00000 0.05 0.64
Q18 1 0.3185 0.5541 0.4713 11.00000 0.05 0.63
Q19 1 0.5037 0.4921 0.4587 11.00000 0.05 0.60
Q20 1 0.3017 0.4126 0.2515 11.00000 0.05 0.60
REM The information below was added by Olex2.
REM
REM R1 = 0.1416 for 13408 Fo > 4sig(Fo) and n/a for all 100819 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.73, deepest hole -0.85
REM Mean Shift 0.005, Max Shift 0.001.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = n/a
REM R1_gt = 0.1416
REM wR_ref = 0.4335
REM GOOF = 1.600
REM Shift_max = 0.001
REM Shift_mean = 0.005
REM Reflections_all = 100819
REM Reflections_gt = 13408
REM Parameters = n/a
REM Hole = 1.73
REM Peak = -0.85
REM Flack = n/a
;


data_awf500rt-sr
_database_code_depnum_ccdc_archive 'CCDC 907706'
#TrackingRef '14939_web_deposit_cif_file_0_AlanFerguson_1351121942.awf500.cif'
_audit_creation_date             2012-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled May 9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C132 H95 Fe4 N48 O12, 8(B F4), 2(C6 H6)'
_chemical_formula_sum            'C144 H107 B8 F32 Fe4 N48 O12'
_chemical_formula_weight         3619.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         C150H100N48O12Fe4B8F32
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   46.627(7)
_cell_length_b                   15.8882(13)
_cell_length_c                   40.415(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.15(2)
_cell_angle_gamma                90.00
_cell_volume                     23864(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4153
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5085
_cell_measurement_theta_min      2.5767
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             7340
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
The crystals were mounted and sealed in a glass capillary containing a
small amount of the mother liquor. Unfortunately Cu radiation could not
be used for the data collection due to absorption by the capillary. The
use of Mo radiation resulted in weaker data than that collected at 153 K
despite a crystal of similar size and quality being diffracted. Several
crystals were diffracted to find the crystal with the strongest
diffraction. The high angle data was dominated by noise and so was
omitted. Many of the imidazole groups show increased atomic motions,
however, no model could be found to refine these as disordered due to
the poor quality of the data.
;
_diffrn_reflns_av_R_equivalents  0.1507
_diffrn_reflns_av_unetI/netI     0.2828
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            31491
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         2.58
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega -15.00 75.00 1.0000 135.0000
omega____ theta____ kappa____ phi______ frames
- 11.9433 57.0000 -90.0000 90
#__ type_ start__ end____ width___ exp.time_
2 omega -67.00 26.00 1.0000 135.0000
omega____ theta____ kappa____ phi______ frames
- 11.9433 -77.0000 -30.0000 93
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0189371000
_diffrn_orient_matrix_UB_12      0.0018342000
_diffrn_orient_matrix_UB_13      -0.0110938000
_diffrn_orient_matrix_UB_21      0.0022870000
_diffrn_orient_matrix_UB_22      0.0001032000
_diffrn_orient_matrix_UB_23      0.0190214000
_diffrn_orient_matrix_UB_31      0.0007625000
_diffrn_orient_matrix_UB_32      0.0445847000
_diffrn_orient_matrix_UB_33      0.0003971000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_number_gt                4267
_reflns_number_total             12411
_reflns_odcompleteness_completeness 98.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XLMP, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         12411
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.2379
_refine_ls_R_factor_gt           0.1270
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1616P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3073
_refine_ls_wR_factor_ref         0.3563
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. Hydrogen atoms were included
in calculated positions with isotropic displacement parameters 1.2 times
the isotropic equivalent of their carrier atoms.All of the external [BF4]-
anions were restrained (DFIX) to follow the tetrahedral geometry expected for
BF4 and all of the [BF4]- anions had their thermal parameters constrained to
be roughly equal (EDAP). All [BF4]- anions were also refined isotropically.
Several of the imidazole groups had their thermal parameters constrained to
be roughly equal (EDAP). The remaining residual electron density was not
modeled and the SQUEEZE protocol inside PLATON was used to remove the void
electron density (total of 2237 electrons per unit cell). These were
assigned as 73 MeCN, 12 benzene and 12 water molecules per unit cell
(18.25 MeCN, 3 benzene, 3 H2O per cage), which is in reasonable agreement
with the structure at 153 K.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.40865(5) -0.13052(10) 0.53074(6) 0.0701(6) Uani 1 1 d . . .
Fe2 Fe 0.67614(4) 0.49974(10) 0.79502(6) 0.0795(7) Uani 1 1 d . . .
O1 O 0.51083(19) 0.3025(4) 0.6409(2) 0.071(2) Uani 1 1 d . . .
O2 O 0.4682(2) 0.4779(5) 0.6893(3) 0.078(2) Uani 1 1 d . . .
N3 N 0.4409(2) -0.1843(5) 0.5898(3) 0.061(3) Uani 1 1 d . . .
N4 N 0.4429(3) -0.0339(6) 0.5427(4) 0.068(3) Uani 1 1 d . . .
O5 O 0.3986(2) 0.2681(5) 0.6021(3) 0.082(3) Uani 1 1 d . . .
O6 O 0.5497(2) -0.1031(5) 0.7682(3) 0.075(2) Uani 1 1 d . . .
N7 N 0.7019(3) 0.5800(7) 0.8447(5) 0.105(4) Uani 1 1 d . . .
N8 N 0.6273(2) 0.5582(6) 0.7734(3) 0.064(3) Uani 1 1 d . . .
C9 C 0.6843(3) 0.2815(9) 0.8402(4) 0.084(4) Uani 1 1 d . . .
H9 H 0.7056 0.2919 0.8436 0.101 Uiso 1 1 calc R . .
N10 N 0.6541(3) 0.4022(5) 0.7502(4) 0.086(3) Uani 1 1 d . . .
C11 C 0.5542(3) -0.1219(7) 0.8056(4) 0.066(4) Uani 1 1 d . . .
O12 O 0.5647(2) 0.0767(4) 0.6942(3) 0.072(2) Uani 1 1 d . . .
N13 N 0.3849(4) -0.0838(7) 0.4747(4) 0.076(3) Uani 1 1 d . . .
C14 C 0.6740(3) 0.1988(7) 0.8366(4) 0.083(4) Uani 1 1 d . . .
H14 H 0.6874 0.1540 0.8376 0.099 Uiso 1 1 calc R . .
N15 N 0.5980(3) 0.0934(6) 0.7624(3) 0.0668(18) Uani 1 1 d U . .
N16 N 0.4549(3) 0.2791(6) 0.6201(4) 0.078(3) Uani 1 1 d . . .
N17 N 0.4915(2) 0.3928(6) 0.6660(3) 0.067(3) Uani 1 1 d . . .
N18 N 0.6448(3) 0.7024(7) 0.7218(4) 0.122(2) Uani 1 1 d . . .
H18 H 0.6296 0.7429 0.7095 0.146 Uiso 1 1 calc R . .
C19 C 0.4836(4) 0.3293(8) 0.6415(5) 0.075(4) Uani 1 1 d . . .
N20 N 0.4310(3) 0.3727(6) 0.6448(4) 0.070(3) Uani 1 1 d . . .
N21 N 0.3700(3) -0.2114(6) 0.5150(3) 0.0927(17) Uani 1 1 d . . .
C22 C 0.5326(4) 0.0451(8) 0.6548(4) 0.064(3) Uani 1 1 d . . .
O23 O 0.6318(2) 0.1065(5) 0.8340(3) 0.085(3) Uani 1 1 d . . .
N24 N 0.3770(2) -0.0595(5) 0.5409(3) 0.061(3) Uani 1 1 d . . .
C25 C 0.6058(4) 0.3072(8) 0.7320(4) 0.082(4) Uani 1 1 d . . .
H25 H 0.6224 0.2766 0.7559 0.098 Uiso 1 1 calc R . .
C26 C 0.4310(3) 0.3093(8) 0.6238(4) 0.064(3) Uani 1 1 d . . .
C27 C 0.5359(3) -0.0987(8) 0.8482(5) 0.070(4) Uani 1 1 d . . .
H27 H 0.5224 -0.0686 0.8542 0.084 Uiso 1 1 calc R . .
C28 C 0.5734(3) 0.0474(7) 0.7298(4) 0.0668(18) Uani 1 1 d U . .
C30 C 0.3958(3) 0.1870(8) 0.5869(6) 0.068(4) Uani 1 1 d . . .
N32 N 0.7229(4) 0.6156(8) 0.9106(5) 0.146(6) Uani 1 1 d . . .
H32 H 0.7287 0.6137 0.9352 0.176 Uiso 1 1 calc R . .
N33 N 0.5921(3) 0.0027(6) 0.8038(3) 0.069(3) Uani 1 1 d . . .
C34 C 0.5471(3) 0.3311(9) 0.6696(5) 0.075(4) Uani 1 1 d . . .
C36 C 0.3568(6) -0.1086(10) 0.4349(9) 0.125(7) Uani 1 1 d . . .
H36 H 0.3418 -0.1545 0.4282 0.150 Uiso 1 1 calc R . .
C37 C 0.5653(4) -0.0364(7) 0.7667(5) 0.068(4) Uani 1 1 d . . .
C40 C 0.3840(3) 0.0237(8) 0.5574(5) 0.065(3) Uani 1 1 d . . .
C41 C 0.4016(3) 0.1200(11) 0.6118(4) 0.085(4) Uani 1 1 d . . .
H41 H 0.4096 0.1303 0.6388 0.103 Uiso 1 1 calc R . .
C42 C 0.5358(3) -0.0277(8) 0.6397(4) 0.064(3) Uani 1 1 d . . .
H42 H 0.5572 -0.0579 0.6537 0.076 Uiso 1 1 calc R . .
N44 N 0.5557(2) -0.0173(5) 0.7297(3) 0.0668(18) Uani 1 1 d U . .
C45 C 0.3457(4) -0.1830(8) 0.5190(4) 0.0927(17) Uani 1 1 d . . .
C46 C 0.6166(4) 0.3770(7) 0.7215(5) 0.072(4) Uani 1 1 d . . .
C48 C 0.5024(4) 0.0943(7) 0.6355(5) 0.084(4) Uani 1 1 d . . .
H48 H 0.5020 0.1433 0.6478 0.100 Uiso 1 1 calc R . .
N49 N 0.3192(3) -0.2422(6) 0.5076(3) 0.0927(17) Uani 1 1 d . . .
H49 H 0.3018 -0.2382 0.5094 0.111 Uiso 1 1 calc R . .
N50 N 0.4337(3) -0.2145(5) 0.5226(3) 0.133(3) Uani 1 1 d G . .
C182 C 0.4534(3) -0.2709(7) 0.5567(3) 0.133(3) Uani 1 1 d G . .
N89 N 0.4658(2) -0.3380(5) 0.5452(3) 0.133(3) Uani 1 1 d G . .
H89 H 0.4784 -0.3803 0.5605 0.159 Uiso 1 1 calc R . .
C1F C 0.4538(3) -0.3231(6) 0.5040(3) 0.133(3) Uani 1 1 d G . .
H1F H 0.4581 -0.3573 0.4888 0.159 Uiso 1 1 calc R . .
C88 C 0.4339(3) -0.2468(7) 0.4900(3) 0.133(3) Uani 1 1 d G . .
H88 H 0.4230 -0.2222 0.4641 0.159 Uiso 1 1 calc R . .
C52 C 0.5338(3) -0.0765(7) 0.8142(4) 0.064(4) Uani 1 1 d . . .
H52 H 0.5192 -0.0323 0.7972 0.077 Uiso 1 1 calc R . .
C53 C 0.4635(4) 0.4109(6) 0.6665(4) 0.065(4) Uani 1 1 d . . .
C54 C 0.4736(3) -0.0033(8) 0.5805(4) 0.061(3) Uani 1 1 d . . .
C55 C 0.6670(4) 0.3453(7) 0.8393(4) 0.072(4) Uani 1 1 d . . .
N56 N 0.3835(4) -0.0011(8) 0.4301(5) 0.118(4) Uani 1 1 d . . .
H56 H 0.3899 0.0378 0.4209 0.141 Uiso 1 1 calc R . .
C57 C 0.4427(4) 0.4990(9) 0.6967(5) 0.075(4) Uani 1 1 d . . .
C58 C 0.7058(4) 0.5576(12) 0.8801(6) 0.097(6) Uani 1 1 d . . .
C59 C 0.5694(4) 0.2833(7) 0.7058(5) 0.084(4) Uani 1 1 d . . .
H59 H 0.5607 0.2386 0.7122 0.101 Uiso 1 1 calc R . .
C60 C 0.4736(4) 0.0692(7) 0.5986(4) 0.069(4) Uani 1 1 d . . .
H60 H 0.4529 0.1021 0.5846 0.082 Uiso 1 1 calc R . .
C62 C 0.3826(3) 0.1735(8) 0.5464(5) 0.082(4) Uani 1 1 d . . .
H62 H 0.3777 0.2189 0.5291 0.099 Uiso 0.50 1 calc PR . .
C68 C 0.5739(3) -0.1920(7) 0.8299(5) 0.089(5) Uani 1 1 d . . .
H68 H 0.5852 -0.2267 0.8224 0.107 Uiso 1 1 calc R . .
C70 C 0.3501(4) -0.1004(7) 0.5331(4) 0.0927(17) Uani 1 1 d . . .
H70 H 0.3339 -0.0763 0.5367 0.111 Uiso 1 1 calc R . .
C73 C 0.7291(5) 0.6815(12) 0.8912(8) 0.155(8) Uani 1 1 d . . .
H73 H 0.7407 0.7319 0.9040 0.186 Uiso 1 1 calc R . .
C74 C 0.4561(4) -0.2533(8) 0.5929(4) 0.083(4) Uani 1 1 d . . .
H74 H 0.4676 -0.2881 0.6161 0.099 Uiso 1 1 calc R . .
C75 C 0.4333(4) 0.0053(8) 0.5101(6) 0.071(4) Uani 1 1 d . . .
H75 H 0.4469 0.0499 0.5113 0.085 Uiso 1 1 calc R . .
C76 C 0.3273(3) -0.3072(8) 0.4931(4) 0.0927(17) Uani 1 1 d . . .
H76 H 0.3135 -0.3556 0.4812 0.111 Uiso 1 1 calc R . .
C77 C 0.5579(3) 0.3985(7) 0.6589(4) 0.068(4) Uani 1 1 d . . .
H77 H 0.5421 0.4273 0.6341 0.082 Uiso 1 1 calc R . .
N78 N 0.7211(2) 0.4541(7) 0.8072(4) 0.177(4) Uani 1 1 d G . .
C174 C 0.7118(2) 0.3877(7) 0.7788(4) 0.177(4) Uani 1 1 d G . .
N142 N 0.7435(3) 0.3627(6) 0.7839(4) 0.177(4) Uani 1 1 d G . .
H142 H 0.7450 0.3236 0.7703 0.213 Uiso 1 1 calc R . .
C18 C 0.7724(2) 0.4137(7) 0.8154(4) 0.177(4) Uani 1 1 d G . .
H18A H 0.7961 0.4106 0.8249 0.213 Uiso 1 1 calc R . .
C17 C 0.7585(3) 0.4701(7) 0.8298(4) 0.177(4) Uani 1 1 d G . .
H17 H 0.7716 0.5105 0.8504 0.213 Uiso 1 1 calc R . .
C79 C 0.6230(3) 0.2520(10) 0.8324(4) 0.087(4) Uani 1 1 d . . .
H79 H 0.6026 0.2419 0.8309 0.105 Uiso 1 1 calc R . .
N80 N 0.6705(3) 0.5910(8) 0.7556(4) 0.122(2) Uani 1 1 d . . .
C81 C 0.3547(5) -0.0546(15) 0.4070(6) 0.131(7) Uani 1 1 d . . .
H81 H 0.3374 -0.0544 0.3783 0.157 Uiso 1 1 calc R . .
C83 C 0.5043(4) -0.0544(7) 0.6011(5) 0.069(4) Uani 1 1 d . . .
H83 H 0.5039 -0.1054 0.5896 0.082 Uiso 1 1 calc R . .
C86 C 0.3768(3) 0.0939(9) 0.5318(5) 0.083(4) Uani 1 1 d . . .
H86 H 0.3680 0.0850 0.5044 0.100 Uiso 1 1 calc R . .
C87 C 0.6189(3) 0.6233(7) 0.7517(4) 0.073(4) Uani 1 1 d . . .
H87 H 0.5984 0.6548 0.7419 0.088 Uiso 1 1 calc R . .
C91 C 0.4457(3) 0.4529(8) 0.7271(5) 0.086(5) Uani 1 1 d . . .
H91 H 0.4622 0.4091 0.7402 0.103 Uiso 1 1 calc R . .
C94 C 0.6435(4) 0.6445(10) 0.7433(5) 0.122(2) Uani 1 1 d . . .
C97 C 0.5933(4) 0.4219(8) 0.6867(5) 0.086(4) Uani 1 1 d . . .
H97 H 0.6014 0.4697 0.6814 0.103 Uiso 1 1 calc R . .
C106 C 0.6062(4) 0.0660(8) 0.7977(5) 0.072(4) Uani 1 1 d . . .
C108 C 0.6417(4) 0.1884(7) 0.8312(4) 0.075(4) Uani 1 1 d . . .
C114 C 0.4186(4) 0.5627(7) 0.6758(5) 0.098(5) Uani 1 1 d . . .
H114 H 0.4172 0.5924 0.6550 0.118 Uiso 1 1 calc R . .
C119 C 0.6359(3) 0.3336(7) 0.8360(4) 0.083(4) Uani 1 1 d . . .
H119 H 0.6236 0.3796 0.8362 0.099 Uiso 1 1 calc R . .
C122 C 0.3958(3) 0.0365(8) 0.5977(5) 0.073(4) Uani 1 1 d . . .
H122 H 0.3997 -0.0084 0.6148 0.087 Uiso 1 1 calc R . .
C124 C 0.3996(5) -0.0219(10) 0.4697(7) 0.100(5) Uani 1 1 d . . .
N131 N 0.6791(3) 0.4288(8) 0.8401(4) 0.083(4) Uani 1 1 d . . .
C132 C 0.6919(4) 0.4693(10) 0.8729(7) 0.110(6) Uani 1 1 d . . .
H132 H 0.6927 0.4429 0.8941 0.132 Uiso 1 1 calc R . .
C136 C 0.6774(3) 0.3632(9) 0.7504(5) 0.118(6) Uani 1 1 d . . .
H136 H 0.6714 0.3195 0.7320 0.141 Uiso 1 1 calc R . .
C137 C 0.7161(5) 0.6611(11) 0.8533(6) 0.122(7) Uani 1 1 d . . .
H137 H 0.7162 0.6956 0.8348 0.146 Uiso 1 1 calc R . .
C145 C 0.6735(4) 0.6913(9) 0.7211(5) 0.122(2) Uani 1 1 d . . .
H145 H 0.6804 0.7239 0.7079 0.146 Uiso 1 1 calc R . .
C169 C 0.6894(4) 0.6212(9) 0.7442(5) 0.122(2) Uani 1 1 d . . .
H169 H 0.7106 0.5978 0.7509 0.146 Uiso 1 1 calc R . .
C1 C 0.4230(3) 0.4728(7) 0.7383(4) 0.074(4) Uani 1 1 d . . .
H1 H 0.4249 0.4441 0.7596 0.089 Uiso 1 1 calc R . .
C2 C 0.6024(3) 0.5376(7) 0.7836(4) 0.066(4) Uani 1 1 d . . .
F15 F 0.3903(4) 0.1518(10) 0.3338(5) 0.315(4) Uiso 1 1 d D . .
C4 C 0.3966(4) 0.5812(8) 0.6863(5) 0.095(5) Uani 1 1 d . . .
H4 H 0.3802 0.6251 0.6727 0.114 Uiso 1 1 calc R . .
C5 C 0.5572(3) -0.1635(8) 0.8741(5) 0.062(4) Uani 1 1 d . . .
C6 C 0.5765(4) -0.2097(8) 0.8663(4) 0.088(4) Uani 1 1 d . . .
H6 H 0.5913 -0.2526 0.8842 0.106 Uiso 1 1 calc R . .
C7 C 0.5239(4) 0.6034(9) 0.6716(7) 0.116(6) Uani 1 1 d . . .
H7 H 0.5162 0.5478 0.6647 0.139 Uiso 1 1 calc R . .
C8 C 0.5410(3) 0.7676(8) 0.6885(5) 0.083(4) Uani 1 1 d . . .
H8 H 0.5462 0.8246 0.6944 0.099 Uiso 1 1 calc R . .
C10 C 0.5480(4) 0.7281(12) 0.6624(6) 0.110(6) Uani 1 1 d . . .
H10 H 0.5578 0.7585 0.6517 0.132 Uiso 1 1 calc R . .
C12 C 0.5402(4) 0.6448(13) 0.6536(5) 0.115(5) Uani 1 1 d . . .
H12 H 0.5448 0.6156 0.6373 0.138 Uiso 1 1 calc R . .
C13 C 0.5201(4) 0.6456(10) 0.6978(5) 0.090(4) Uani 1 1 d . . .
H13 H 0.5122 0.6176 0.7112 0.108 Uiso 1 1 calc R . .
C15 C 0.5276(4) 0.7269(10) 0.7043(5) 0.101(5) Uani 1 1 d . . .
H15 H 0.5231 0.7561 0.7207 0.121 Uiso 1 1 calc R . .
C16 C 0.3585(3) -0.2924(7) 0.4983(4) 0.0927(17) Uani 1 1 d . . .
H16 H 0.3701 -0.3292 0.4920 0.111 Uiso 1 1 calc R . .
F5 F 0.7461(5) 0.3526(12) 0.5363(6) 0.369(5) Uiso 1 1 d D . .
F6 F 0.7651(5) 0.3484(12) 0.4990(6) 0.369(5) Uiso 1 1 d D . .
F8 F 0.7227(5) 0.4334(11) 0.4823(6) 0.369(5) Uiso 1 1 d D . .
F7 F 0.7783(5) 0.4544(11) 0.5375(6) 0.369(5) Uiso 1 1 d D . .
F16 F 0.3491(4) 0.1466(10) 0.3424(6) 0.315(4) Uiso 1 1 d D . .
F13 F 0.4019(4) 0.1085(10) 0.3921(5) 0.315(4) Uiso 1 1 d D . .
F14 F 0.3717(5) 0.0314(9) 0.3400(6) 0.315(4) Uiso 1 1 d D . .
B3 B 0.5000 0.190(3) 0.7500 0.444(11) Uiso 1 2 d SD . .
F22 F 0.4922(7) 0.2348(15) 0.7192(8) 0.444(11) Uiso 1 1 d D . .
F21 F 0.5276(7) 0.1432(14) 0.7617(9) 0.444(11) Uiso 1 1 d D . .
B4 B 0.7125(7) 0.2061(14) 0.6938(7) 0.281(7) Uiso 0.50 1 d PD A 1
F19 F 0.7106(8) 0.1264(13) 0.7005(9) 0.281(7) Uiso 0.50 1 d PD A 1
F17 F 0.7153(8) 0.2099(16) 0.6632(8) 0.281(7) Uiso 0.50 1 d PD A 1
F20 F 0.6833(6) 0.2469(16) 0.6820(9) 0.281(7) Uiso 0.50 1 d PD A 1
F18 F 0.7403(6) 0.2410(17) 0.7281(8) 0.281(7) Uiso 0.50 1 d PD A 1
F2 F 0.8026(7) 0.666(2) 0.7514(10) 0.351(10) Uiso 0.50 1 d PD B 2
F3 F 0.7612(10) 0.5685(16) 0.7232(12) 0.351(10) Uiso 0.50 1 d PD B 2
F1 F 0.7609(10) 0.667(2) 0.6864(9) 0.351(10) Uiso 0.50 1 d PD B 2
F4 F 0.7490(9) 0.6979(19) 0.7296(12) 0.351(10) Uiso 0.50 1 d PD B 2
F10 F 0.5158(7) 0.5385(16) 0.5709(9) 0.268(7) Uiso 0.50 1 d PD . .
F9 F 0.5728(6) 0.5344(16) 0.5941(7) 0.268(7) Uiso 0.50 1 d PD . .
F11 F 0.5317(7) 0.4672(14) 0.5403(8) 0.268(7) Uiso 0.50 1 d PD . .
F12 F 0.5325(7) 0.6026(14) 0.5394(8) 0.268(7) Uiso 0.50 1 d PD . .
B1 B 0.7519(6) 0.3975(14) 0.5135(7) 0.369(5) Uiso 1 1 d D . .
B6 B 0.5391(7) 0.5366(16) 0.5620(8) 0.268(7) Uiso 0.50 1 d PD . .
B2 B 0.7681(8) 0.6495(18) 0.7224(10) 0.351(10) Uiso 0.50 1 d PD B 2
B5 B 0.3781(6) 0.1100(13) 0.3514(7) 0.315(4) Uiso 1 1 d D . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0815(12) 0.0589(11) 0.0753(16) -0.0004(10) 0.0501(12) -0.0032(10)
Fe2 0.0698(12) 0.0607(11) 0.0980(17) 0.0025(11) 0.0454(12) -0.0074(9)
O1 0.061(5) 0.065(5) 0.081(7) -0.021(5) 0.039(5) -0.002(4)
O2 0.079(5) 0.060(5) 0.109(8) -0.018(5) 0.064(6) -0.015(4)
N3 0.070(6) 0.050(6) 0.054(8) -0.001(5) 0.032(6) -0.001(5)
N4 0.112(10) 0.061(7) 0.044(8) 0.005(6) 0.055(8) 0.004(7)
O5 0.066(6) 0.075(6) 0.110(8) -0.031(5) 0.056(6) -0.010(5)
O6 0.112(7) 0.073(5) 0.074(7) -0.017(5) 0.074(6) -0.027(5)
N7 0.091(8) 0.059(8) 0.128(13) -0.053(8) 0.047(9) -0.029(6)
N8 0.068(6) 0.050(6) 0.093(9) 0.018(6) 0.059(7) -0.001(5)
C9 0.049(7) 0.083(10) 0.109(12) 0.009(9) 0.041(8) -0.012(8)
N10 0.086(8) 0.051(6) 0.131(11) 0.006(6) 0.071(9) 0.005(6)
C11 0.062(8) 0.055(8) 0.086(12) -0.036(8) 0.047(9) -0.039(7)
O12 0.094(6) 0.064(5) 0.069(7) 0.000(5) 0.055(6) -0.019(5)
N13 0.086(8) 0.069(8) 0.047(9) 0.008(7) 0.027(8) 0.006(7)
C14 0.092(10) 0.049(8) 0.136(14) 0.012(8) 0.084(10) -0.003(7)
N15 0.088(5) 0.066(4) 0.061(5) -0.006(4) 0.052(4) -0.020(3)
N16 0.054(6) 0.075(7) 0.125(10) -0.017(7) 0.064(7) -0.013(6)
N17 0.074(7) 0.057(6) 0.109(9) -0.016(6) 0.076(7) 0.013(5)
N18 0.111(5) 0.146(6) 0.132(6) 0.042(5) 0.086(5) -0.018(4)
C19 0.100(11) 0.061(9) 0.107(13) 0.022(9) 0.085(11) 0.036(9)
N20 0.074(7) 0.029(5) 0.102(9) -0.020(6) 0.050(7) -0.007(5)
N21 0.099(4) 0.073(3) 0.111(5) -0.021(3) 0.066(4) -0.020(3)
C22 0.097(11) 0.056(8) 0.049(10) -0.013(8) 0.049(10) -0.040(9)
O23 0.114(7) 0.079(6) 0.052(7) 0.001(5) 0.044(6) -0.026(6)
N24 0.084(7) 0.049(6) 0.060(7) -0.001(5) 0.050(6) -0.003(5)
C25 0.075(10) 0.083(10) 0.085(12) 0.011(8) 0.047(9) -0.009(8)
C26 0.049(8) 0.061(8) 0.077(10) 0.004(8) 0.036(8) -0.004(7)
C27 0.079(9) 0.071(9) 0.076(11) -0.032(8) 0.055(9) -0.002(8)
C28 0.088(5) 0.066(4) 0.061(5) -0.006(4) 0.052(4) -0.020(3)
C30 0.057(8) 0.058(9) 0.099(13) -0.029(10) 0.053(9) -0.009(7)
N32 0.202(14) 0.099(10) 0.117(13) -0.076(10) 0.085(12) -0.088(10)
N33 0.071(7) 0.058(6) 0.069(8) 0.015(6) 0.038(7) -0.005(6)
C34 0.058(9) 0.076(9) 0.107(13) -0.037(9) 0.057(10) -0.037(8)
C36 0.137(17) 0.085(12) 0.14(2) 0.032(15) 0.079(19) 0.027(12)
C37 0.094(10) 0.052(8) 0.111(14) 0.008(9) 0.090(11) -0.010(7)
C40 0.062(8) 0.078(10) 0.076(12) -0.004(9) 0.053(9) 0.006(7)
C41 0.071(9) 0.116(13) 0.073(12) 0.010(11) 0.046(9) 0.021(9)
C42 0.068(9) 0.069(9) 0.060(10) 0.004(8) 0.042(9) -0.003(7)
N44 0.088(5) 0.066(4) 0.061(5) -0.006(4) 0.052(4) -0.020(3)
C45 0.099(4) 0.073(3) 0.111(5) -0.021(3) 0.066(4) -0.020(3)
C46 0.073(9) 0.057(8) 0.113(13) -0.007(9) 0.071(10) -0.013(8)
C48 0.086(10) 0.040(7) 0.108(14) -0.002(9) 0.049(11) -0.001(8)
N49 0.099(4) 0.073(3) 0.111(5) -0.021(3) 0.066(4) -0.020(3)
N50 0.130(6) 0.176(7) 0.099(6) -0.010(5) 0.072(6) 0.041(5)
C182 0.130(6) 0.176(7) 0.099(6) -0.010(5) 0.072(6) 0.041(5)
N89 0.130(6) 0.176(7) 0.099(6) -0.010(5) 0.072(6) 0.041(5)
C1F 0.130(6) 0.176(7) 0.099(6) -0.010(5) 0.072(6) 0.041(5)
C88 0.130(6) 0.176(7) 0.099(6) -0.010(5) 0.072(6) 0.041(5)
C52 0.088(9) 0.062(8) 0.087(12) 0.015(7) 0.076(9) 0.015(7)
C53 0.126(12) 0.022(6) 0.048(9) -0.019(6) 0.053(9) -0.011(8)
C54 0.051(8) 0.085(10) 0.046(10) -0.006(9) 0.029(8) -0.023(8)
C55 0.089(10) 0.038(8) 0.123(13) 0.009(7) 0.082(10) 0.013(7)
N56 0.143(12) 0.134(11) 0.080(11) 0.049(11) 0.070(10) 0.014(11)
C57 0.103(11) 0.059(9) 0.108(13) -0.016(9) 0.087(11) -0.007(9)
C58 0.080(10) 0.153(18) 0.065(13) 0.022(13) 0.047(10) -0.001(11)
C59 0.099(11) 0.059(8) 0.102(13) 0.018(9) 0.064(11) 0.000(9)
C60 0.068(9) 0.056(8) 0.061(11) -0.028(8) 0.029(9) -0.014(7)
C62 0.082(10) 0.056(9) 0.102(14) -0.027(9) 0.052(10) -0.009(7)
C68 0.110(11) 0.041(8) 0.127(14) 0.038(8) 0.077(11) 0.033(7)
C70 0.099(4) 0.073(3) 0.111(5) -0.021(3) 0.066(4) -0.020(3)
C73 0.151(17) 0.116(15) 0.18(2) -0.023(17) 0.094(19) -0.075(13)
C74 0.123(11) 0.078(9) 0.057(10) 0.005(8) 0.060(9) 0.031(9)
C75 0.066(9) 0.074(9) 0.087(13) -0.047(10) 0.054(10) -0.027(8)
C76 0.099(4) 0.073(3) 0.111(5) -0.021(3) 0.066(4) -0.020(3)
C77 0.048(8) 0.072(9) 0.087(11) 0.000(8) 0.043(9) 0.003(7)
N78 0.072(4) 0.141(7) 0.264(11) -0.017(6) 0.073(7) 0.000(4)
C174 0.072(4) 0.141(7) 0.264(11) -0.017(6) 0.073(7) 0.000(4)
N142 0.072(4) 0.141(7) 0.264(11) -0.017(6) 0.073(7) 0.000(4)
C18 0.072(4) 0.141(7) 0.264(11) -0.017(6) 0.073(7) 0.000(4)
C17 0.072(4) 0.141(7) 0.264(11) -0.017(6) 0.073(7) 0.000(4)
C79 0.077(9) 0.109(11) 0.088(12) -0.021(9) 0.057(9) -0.034(9)
N80 0.111(5) 0.146(6) 0.132(6) 0.042(5) 0.086(5) -0.018(4)
C81 0.104(14) 0.152(17) 0.069(15) -0.059(15) 0.017(11) -0.027(14)
C83 0.088(10) 0.066(8) 0.082(12) -0.013(8) 0.067(10) -0.010(8)
C86 0.084(9) 0.069(9) 0.091(12) -0.004(10) 0.050(9) 0.002(8)
C87 0.055(7) 0.072(8) 0.093(11) 0.015(8) 0.045(8) 0.005(7)
C91 0.051(8) 0.058(8) 0.125(15) -0.026(9) 0.040(10) 0.002(7)
C94 0.111(5) 0.146(6) 0.132(6) 0.042(5) 0.086(5) -0.018(4)
C97 0.084(11) 0.067(9) 0.090(12) 0.035(9) 0.044(10) 0.013(9)
C106 0.098(10) 0.056(8) 0.081(13) -0.001(8) 0.064(10) -0.019(8)
C108 0.105(11) 0.038(7) 0.099(12) -0.003(7) 0.070(10) -0.019(8)
C114 0.133(12) 0.036(7) 0.181(17) 0.032(9) 0.124(13) 0.028(8)
C119 0.082(9) 0.060(9) 0.105(12) 0.018(8) 0.056(9) 0.015(7)
C122 0.093(10) 0.053(9) 0.086(13) -0.001(8) 0.061(10) 0.011(7)
C124 0.118(14) 0.090(12) 0.112(19) 0.056(12) 0.080(15) 0.034(11)
N131 0.069(8) 0.095(10) 0.081(10) -0.010(8) 0.044(8) 0.006(7)
C132 0.078(11) 0.086(12) 0.17(2) 0.054(13) 0.073(14) 0.011(9)
C136 0.066(9) 0.112(11) 0.180(18) -0.054(11) 0.077(11) -0.023(9)
C137 0.145(15) 0.086(13) 0.067(13) 0.005(10) 0.028(12) -0.031(11)
C145 0.111(5) 0.146(6) 0.132(6) 0.042(5) 0.086(5) -0.018(4)
C169 0.111(5) 0.146(6) 0.132(6) 0.042(5) 0.086(5) -0.018(4)
C1 0.066(8) 0.054(8) 0.098(12) 0.014(7) 0.047(9) 0.016(7)
C2 0.073(9) 0.049(8) 0.069(11) 0.013(7) 0.039(9) 0.022(7)
C4 0.096(11) 0.089(10) 0.121(14) 0.019(10) 0.076(11) 0.028(8)
C5 0.073(9) 0.057(8) 0.083(12) -0.002(9) 0.062(9) -0.006(7)
C6 0.133(13) 0.082(10) 0.074(12) 0.030(8) 0.075(11) -0.003(9)
C7 0.082(11) 0.060(10) 0.141(18) 0.006(11) 0.033(12) 0.016(8)
C8 0.052(8) 0.058(9) 0.076(12) 0.021(9) 0.006(8) 0.000(7)
C10 0.115(12) 0.085(12) 0.149(18) 0.065(12) 0.089(13) 0.030(10)
C12 0.108(12) 0.114(15) 0.118(15) 0.018(12) 0.066(12) 0.056(11)
C13 0.106(11) 0.056(10) 0.097(13) 0.024(9) 0.056(11) 0.005(9)
C15 0.113(12) 0.078(12) 0.112(14) -0.012(10) 0.069(12) -0.021(9)
C16 0.099(4) 0.073(3) 0.111(5) -0.021(3) 0.066(4) -0.020(3)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 2.087(10) . ?
Fe1 N4 2.053(10) . ?
Fe1 N13 1.969(11) . ?
Fe1 N21 1.979(9) . ?
Fe1 N24 2.088(8) . ?
Fe1 N50 1.926(7) . ?
Fe2 N7 2.047(11) . ?
Fe2 N8 2.101(9) . ?
Fe2 N10 2.118(10) . ?
Fe2 N78 1.979(7) . ?
Fe2 N80 2.051(11) . ?
Fe2 N131 2.074(13) . ?
O1 C19 1.355(12) . ?
O1 C34 1.430(13) . ?
O2 C53 1.336(11) . ?
O2 C57 1.427(13) . ?
N3 C74 1.269(12) . ?
N3 C5 1.446(14) 2_656 ?
N4 C54 1.407(14) . ?
N4 C75 1.269(15) . ?
O5 C26 1.372(12) . ?
O5 C30 1.399(13) . ?
O6 C11 1.428(14) . ?
O6 C37 1.307(11) . ?
N7 C58 1.376(16) . ?
N7 C137 1.393(17) . ?
N8 C87 1.258(12) . ?
N8 C2 1.486(14) . ?
C9 H9 0.9300 . ?
C9 C14 1.375(14) . ?
C9 C55 1.282(14) . ?
N10 C46 1.454(15) . ?
N10 C136 1.249(13) . ?
C11 C52 1.394(14) . ?
C11 C68 1.399(15) . ?
O12 C22 1.467(13) . ?
O12 C28 1.319(13) . ?
N13 C36 1.38(2) . ?
N13 C124 1.284(15) . ?
C14 H14 0.9300 . ?
C14 C108 1.397(15) . ?
N15 C28 1.326(14) . ?
N15 C106 1.310(14) . ?
N16 C19 1.334(15) . ?
N16 C26 1.301(13) . ?
N17 C19 1.300(14) . ?
N17 C53 1.352(14) . ?
N18 H18 0.8600 . ?
N18 C94 1.292(15) . ?
N18 C145 1.367(15) . ?
N20 C26 1.318(13) . ?
N20 C53 1.354(14) . ?
N21 C45 1.315(14) . ?
N21 C16 1.401(13) . ?
C22 C42 1.359(14) . ?
C22 C48 1.369(15) . ?
O23 C106 1.371(14) . ?
O23 C108 1.409(12) . ?
N24 C40 1.426(14) . ?
N24 C70 1.273(13) . ?
C25 H25 0.9300 . ?
C25 C46 1.384(14) . ?
C25 C59 1.404(16) . ?
C27 H27 0.9300 . ?
C27 C52 1.364(14) . ?
C27 C5 1.372(15) . ?
C28 N44 1.317(13) . ?
C30 C41 1.375(16) . ?
C30 C62 1.376(17) . ?
N32 H32 0.8600 . ?
N32 C58 1.347(18) . ?
N32 C73 1.43(2) . ?
N33 C37 1.391(15) . ?
N33 C106 1.304(13) . ?
C34 C59 1.401(16) . ?
C34 C77 1.360(15) . ?
C36 H36 0.9300 . ?
C36 C81 1.37(2) . ?
C37 N44 1.313(14) . ?
C40 C86 1.420(15) . ?
C40 C122 1.382(15) . ?
C41 H41 0.9300 . ?
C41 C122 1.405(16) . ?
C42 H42 0.9300 . ?
C42 C83 1.415(15) . ?
C45 N49 1.393(14) . ?
C45 C70 1.398(15) . ?
C46 C97 1.351(16) . ?
C48 H48 0.9300 . ?
C48 C60 1.330(16) . ?
N49 H49 0.8600 . ?
N49 C76 1.351(13) . ?
N50 C182 1.4200 . ?
N50 C88 1.4200 . ?
C182 N89 1.4200 . ?
C182 C74 1.418(13) . ?
N89 H89 0.8600 . ?
N89 C1F 1.4200 . ?
C1F H1F 0.9300 . ?
C1F C88 1.4200 . ?
C88 H88 0.9300 . ?
C52 H52 0.9300 . ?
C54 C60 1.364(14) . ?
C54 C83 1.399(14) . ?
C55 C119 1.390(15) . ?
C55 N131 1.434(15) . ?
N56 H56 0.8600 . ?
N56 C81 1.372(17) . ?
N56 C124 1.334(18) . ?
C57 C91 1.366(16) . ?
C57 C114 1.363(16) . ?
C58 C132 1.50(2) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C62 H62 0.9300 . ?
C62 C86 1.353(15) . ?
C68 H68 0.9300 . ?
C68 C6 1.428(16) . ?
C70 H70 0.9300 . ?
C73 H73 0.9300 . ?
C73 C137 1.30(2) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C75 C124 1.49(2) . ?
C76 H76 0.9300 . ?
C76 C16 1.358(15) . ?
C77 H77 0.9300 . ?
C77 C97 1.372(15) . ?
N78 C174 1.4200 . ?
N78 C17 1.4200 . ?
C174 N142 1.4200 . ?
C174 C136 1.349(14) . ?
N142 H142 0.8600 . ?
N142 C18 1.4200 . ?
C18 H18A 0.9300 . ?
C18 C17 1.4200 . ?
C17 H17 0.9300 . ?
C79 H79 0.9300 . ?
C79 C108 1.354(15) . ?
C79 C119 1.397(15) . ?
N80 C94 1.342(17) . ?
N80 C169 1.307(14) . ?
C81 H81 0.9300 . ?
C83 H83 0.9300 . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C87 C94 1.417(16) . ?
C91 H91 0.9300 . ?
C91 C1 1.413(15) . ?
C97 H97 0.9300 . ?
C114 H114 0.9300 . ?
C114 C4 1.360(15) . ?
C119 H119 0.9300 . ?
C122 H122 0.9300 . ?
N131 C132 1.254(19) . ?
C132 H132 0.9300 . ?
C136 H136 0.9300 . ?
C137 H137 0.9300 . ?
C145 H145 0.9300 . ?
C145 C169 1.351(17) . ?
C169 H169 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.407(14) 2_656 ?
C2 C1 1.407(14) 2_656 ?
C2 C4 1.373(16) 2_656 ?
F15 B5 1.327(17) . ?
C4 C2 1.373(16) 2_656 ?
C4 H4 0.9300 . ?
C5 N3 1.446(14) 2_656 ?
C5 C6 1.338(15) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C12 1.48(2) . ?
C7 C13 1.35(2) . ?
C8 H8 0.9300 . ?
C8 C10 1.423(18) . ?
C8 C15 1.305(17) . ?
C10 H10 0.9300 . ?
C10 C12 1.36(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C15 1.322(17) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
F5 B1 1.317(18) . ?
F6 B1 1.328(18) . ?
F8 B1 1.302(18) . ?
F7 B1 1.352(18) . ?
F16 B5 1.308(18) . ?
F13 B5 1.314(18) . ?
F14 B5 1.302(18) . ?
B3 F22 1.284(18) 2_656 ?
B3 F22 1.284(18) . ?
B3 F21 1.299(18) . ?
B3 F21 1.299(18) 2_656 ?
B4 F19 1.308(14) . ?
B4 F17 1.321(14) . ?
B4 F20 1.309(14) . ?
B4 F18 1.320(14) . ?
F2 B2 1.325(19) . ?
F3 B2 1.332(19) . ?
F1 B2 1.314(19) . ?
F4 B2 1.335(19) . ?
F10 B6 1.337(19) . ?
F9 B6 1.300(18) . ?
F11 B6 1.319(19) . ?
F12 B6 1.300(19) . ?
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
_geom_angle_publ_flag
N3 Fe1 N24 95.9(4) . . ?
N4 Fe1 N3 96.7(4) . . ?
N4 Fe1 N24 95.3(4) . . ?
N13 Fe1 N3 170.5(4) . . ?
N13 Fe1 N4 78.8(5) . . ?
N13 Fe1 N21 96.0(5) . . ?
N13 Fe1 N24 92.8(4) . . ?
N21 Fe1 N3 89.3(4) . . ?
N21 Fe1 N4 171.7(4) . . ?
N21 Fe1 N24 78.4(4) . . ?
N50 Fe1 N3 79.6(4) . . ?
N50 Fe1 N4 95.3(4) . . ?
N50 Fe1 N13 92.5(4) . . ?
N50 Fe1 N21 91.3(4) . . ?
N50 Fe1 N24 168.9(4) . . ?
N7 Fe2 N8 88.8(4) . . ?
N7 Fe2 N10 171.4(5) . . ?
N7 Fe2 N80 92.6(6) . . ?
N7 Fe2 N131 77.8(6) . . ?
N8 Fe2 N10 97.0(4) . . ?
N78 Fe2 N7 94.5(5) . . ?
N78 Fe2 N8 170.2(5) . . ?
N78 Fe2 N10 80.8(5) . . ?
N78 Fe2 N80 94.1(5) . . ?
N78 Fe2 N131 94.8(5) . . ?
N80 Fe2 N8 76.5(4) . . ?
N80 Fe2 N10 94.9(5) . . ?
N80 Fe2 N131 167.4(5) . . ?
N131 Fe2 N8 95.0(4) . . ?
N131 Fe2 N10 95.4(5) . . ?
C19 O1 C34 123.1(10) . . ?
C53 O2 C57 121.4(10) . . ?
C74 N3 Fe1 116.1(9) . . ?
C74 N3 C5 114.0(10) . 2_656 ?
C5 N3 Fe1 128.6(7) 2_656 . ?
C54 N4 Fe1 130.6(8) . . ?
C75 N4 Fe1 112.7(9) . . ?
C75 N4 C54 116.6(11) . . ?
C26 O5 C30 119.7(9) . . ?
C37 O6 C11 119.3(10) . . ?
C58 N7 Fe2 119.3(12) . . ?
C58 N7 C137 103.6(14) . . ?
C137 N7 Fe2 137.0(15) . . ?
C87 N8 Fe2 117.0(8) . . ?
C87 N8 C2 114.3(9) . . ?
C2 N8 Fe2 128.4(7) . . ?
C14 C9 H9 117.3 . . ?
C55 C9 H9 117.3 . . ?
C55 C9 C14 125.5(11) . . ?
C46 N10 Fe2 127.9(8) . . ?
C136 N10 Fe2 112.7(9) . . ?
C136 N10 C46 119.5(11) . . ?
C52 C11 O6 118.0(12) . . ?
C52 C11 C68 119.7(13) . . ?
C68 C11 O6 121.6(11) . . ?
C28 O12 C22 120.2(9) . . ?
C36 N13 Fe1 135.2(14) . . ?
C124 N13 Fe1 119.3(14) . . ?
C124 N13 C36 104.7(15) . . ?
C9 C14 H14 123.1 . . ?
C9 C14 C108 113.8(11) . . ?
C108 C14 H14 123.1 . . ?
C106 N15 C28 114.0(12) . . ?
C26 N16 C19 107.3(10) . . ?
C19 N17 C53 110.1(10) . . ?
C94 N18 H18 124.2 . . ?
C94 N18 C145 111.5(14) . . ?
C145 N18 H18 124.2 . . ?
N16 C19 O1 112.6(12) . . ?
N17 C19 O1 114.8(13) . . ?
N17 C19 N16 132.1(11) . . ?
C26 N20 C53 108.9(10) . . ?
C45 N21 Fe1 115.0(8) . . ?
C45 N21 C16 105.5(11) . . ?
C16 N21 Fe1 139.5(9) . . ?
C42 C22 O12 117.5(13) . . ?
C42 C22 C48 125.8(13) . . ?
C48 C22 O12 116.6(12) . . ?
C106 O23 C108 117.6(9) . . ?
C40 N24 Fe1 127.2(7) . . ?
C70 N24 Fe1 112.6(8) . . ?
C70 N24 C40 120.1(10) . . ?
C46 C25 H25 120.6 . . ?
C46 C25 C59 118.9(13) . . ?
C59 C25 H25 120.6 . . ?
N16 C26 O5 116.0(12) . . ?
N16 C26 N20 133.7(11) . . ?
N20 C26 O5 110.3(11) . . ?
C52 C27 H27 118.6 . . ?
C52 C27 C5 122.8(11) . . ?
C5 C27 H27 118.6 . . ?
O12 C28 N15 113.6(11) . . ?
N44 C28 O12 119.4(12) . . ?
N44 C28 N15 126.8(13) . . ?
C41 C30 O5 117.8(15) . . ?
C41 C30 C62 120.0(12) . . ?
C62 C30 O5 121.5(14) . . ?
C58 N32 H32 129.1 . . ?
C58 N32 C73 101.8(16) . . ?
C73 N32 H32 129.1 . . ?
C106 N33 C37 111.5(11) . . ?
C59 C34 O1 116.4(12) . . ?
C77 C34 O1 118.4(15) . . ?
C77 C34 C59 125.1(12) . . ?
N13 C36 H36 125.5 . . ?
C81 C36 N13 109.0(17) . . ?
C81 C36 H36 125.5 . . ?
O6 C37 N33 118.3(12) . . ?
O6 C37 N44 115.1(14) . . ?
N44 C37 N33 126.3(10) . . ?
C86 C40 N24 120.0(13) . . ?
C122 C40 N24 120.2(12) . . ?
C122 C40 C86 119.7(12) . . ?
C30 C41 H41 119.0 . . ?
C30 C41 C122 121.9(14) . . ?
C122 C41 H41 119.0 . . ?
C22 C42 H42 122.4 . . ?
C22 C42 C83 115.3(12) . . ?
C83 C42 H42 122.4 . . ?
C37 N44 C28 113.3(11) . . ?
N21 C45 N49 112.8(11) . . ?
N21 C45 C70 116.8(12) . . ?
N49 C45 C70 130.4(13) . . ?
C25 C46 N10 117.4(14) . . ?
C97 C46 N10 120.5(11) . . ?
C97 C46 C25 122.0(13) . . ?
C22 C48 H48 121.3 . . ?
C60 C48 C22 117.5(12) . . ?
C60 C48 H48 121.3 . . ?
C45 N49 H49 128.3 . . ?
C76 N49 C45 103.5(11) . . ?
C76 N49 H49 128.3 . . ?
C182 N50 Fe1 112.1(6) . . ?
C182 N50 C88 108.0 . . ?
C88 N50 Fe1 138.8(6) . . ?
N50 C182 N89 108.0 . . ?
C74 C182 N50 118.6(9) . . ?
C74 C182 N89 133.4(9) . . ?
C182 N89 H89 126.0 . . ?
C1F N89 C182 108.0 . . ?
C1F N89 H89 126.0 . . ?
N89 C1F H1F 126.0 . . ?
N89 C1F C88 108.0 . . ?
C88 C1F H1F 126.0 . . ?
N50 C88 C1F 108.0 . . ?
N50 C88 H88 126.0 . . ?
C1F C88 H88 126.0 . . ?
C11 C52 H52 120.9 . . ?
C27 C52 C11 118.1(12) . . ?
C27 C52 H52 120.9 . . ?
O2 C53 N17 115.1(12) . . ?
O2 C53 N20 117.2(12) . . ?
N17 C53 N20 127.6(9) . . ?
C60 C54 N4 123.0(12) . . ?
C60 C54 C83 120.1(12) . . ?
C83 C54 N4 116.7(13) . . ?
C9 C55 C119 119.9(11) . . ?
C9 C55 N131 120.0(11) . . ?
C119 C55 N131 120.1(11) . . ?
C81 N56 H56 127.1 . . ?
C124 N56 H56 127.1 . . ?
C124 N56 C81 105.9(15) . . ?
C91 C57 O2 114.7(13) . . ?
C114 C57 O2 121.7(14) . . ?
C114 C57 C91 123.5(12) . . ?
N7 C58 C132 105.7(16) . . ?
N32 C58 N7 113.9(15) . . ?
N32 C58 C132 140.0(17) . . ?
C25 C59 H59 122.1 . . ?
C34 C59 C25 115.9(11) . . ?
C34 C59 H59 122.1 . . ?
C48 C60 C54 121.9(12) . . ?
C48 C60 H60 119.1 . . ?
C54 C60 H60 119.1 . . ?
C30 C62 H62 120.2 . . ?
C86 C62 C30 119.6(13) . . ?
C86 C62 H62 120.2 . . ?
C11 C68 H68 120.3 . . ?
C11 C68 C6 119.4(12) . . ?
C6 C68 H68 120.3 . . ?
N24 C70 C45 117.2(13) . . ?
N24 C70 H70 121.4 . . ?
C45 C70 H70 121.4 . . ?
N32 C73 H73 124.6 . . ?
C137 C73 N32 110.9(17) . . ?
C137 C73 H73 124.6 . . ?
N3 C74 C182 111.8(12) . . ?
N3 C74 H74 124.1 . . ?
C182 C74 H74 124.1 . . ?
N4 C75 H75 120.9 . . ?
N4 C75 C124 118.3(13) . . ?
C124 C75 H75 120.9 . . ?
N49 C76 H76 124.6 . . ?
N49 C76 C16 110.8(12) . . ?
C16 C76 H76 124.6 . . ?
C34 C77 H77 121.7 . . ?
C34 C77 C97 116.6(13) . . ?
C97 C77 H77 121.7 . . ?
C174 N78 Fe2 108.2(6) . . ?
C17 N78 Fe2 143.0(6) . . ?
C17 N78 C174 108.0 . . ?
N78 C174 N142 108.0 . . ?
C136 C174 N78 121.7(10) . . ?
C136 C174 N142 130.0(10) . . ?
C174 N142 H142 126.0 . . ?
C18 N142 C174 108.0 . . ?
C18 N142 H142 126.0 . . ?
N142 C18 H18A 126.0 . . ?
N142 C18 C17 108.0 . . ?
C17 C18 H18A 126.0 . . ?
N78 C17 C18 108.0 . . ?
N78 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
C108 C79 H79 121.6 . . ?
C108 C79 C119 116.8(11) . . ?
C119 C79 H79 121.6 . . ?
C94 N80 Fe2 112.7(9) . . ?
C169 N80 Fe2 137.4(11) . . ?
C169 N80 C94 108.6(13) . . ?
C36 C81 H81 127.1 . . ?
N56 C81 C36 105.9(16) . . ?
N56 C81 H81 127.1 . . ?
C42 C83 H83 120.3 . . ?
C54 C83 C42 119.3(11) . . ?
C54 C83 H83 120.3 . . ?
C40 C86 H86 119.4 . . ?
C62 C86 C40 121.2(14) . . ?
C62 C86 H86 119.4 . . ?
N8 C87 H87 122.9 . . ?
N8 C87 C94 114.1(11) . . ?
C94 C87 H87 122.9 . . ?
C57 C91 H91 120.6 . . ?
C57 C91 C1 118.7(12) . . ?
C1 C91 H91 120.6 . . ?
N18 C94 N80 106.5(13) . . ?
N18 C94 C87 134.7(16) . . ?
N80 C94 C87 118.3(13) . . ?
C46 C97 C77 121.4(12) . . ?
C46 C97 H97 119.3 . . ?
C77 C97 H97 119.3 . . ?
N15 C106 O23 120.2(10) . . ?
N33 C106 N15 128.0(14) . . ?
N33 C106 O23 111.7(13) . . ?
C14 C108 O23 118.3(11) . . ?
C79 C108 C14 124.3(10) . . ?
C79 C108 O23 115.9(12) . . ?
C57 C114 H114 121.2 . . ?
C4 C114 C57 117.6(13) . . ?
C4 C114 H114 121.2 . . ?
C55 C119 C79 119.5(11) . . ?
C55 C119 H119 120.3 . . ?
C79 C119 H119 120.3 . . ?
C40 C122 C41 117.4(12) . . ?
C40 C122 H122 121.3 . . ?
C41 C122 H122 121.3 . . ?
N13 C124 N56 114.4(17) . . ?
N13 C124 C75 111.0(17) . . ?
N56 C124 C75 134.4(18) . . ?
C55 N131 Fe2 131.7(9) . . ?
C132 N131 Fe2 112.9(12) . . ?
C132 N131 C55 115.3(14) . . ?
C58 C132 H132 118.1 . . ?
N131 C132 C58 123.9(17) . . ?
N131 C132 H132 118.1 . . ?
N10 C136 C174 116.6(13) . . ?
N10 C136 H136 121.7 . . ?
C174 C136 H136 121.7 . . ?
N7 C137 H137 125.1 . . ?
C73 C137 N7 109.7(17) . . ?
C73 C137 H137 125.1 . . ?
N18 C145 H145 128.4 . . ?
C169 C145 N18 103.1(12) . . ?
C169 C145 H145 128.4 . . ?
N80 C169 C145 110.0(15) . . ?
N80 C169 H169 125.0 . . ?
C145 C169 H169 125.0 . . ?
C91 C1 H1 121.0 . . ?
C2 C1 C91 117.9(12) 2_656 . ?
C2 C1 H1 121.0 2_656 . ?
C1 C2 N8 119.1(12) 2_656 . ?
C4 C2 N8 121.2(12) 2_656 . ?
C4 C2 C1 119.7(12) 2_656 2_656 ?
C114 C4 C2 122.4(13) . 2_656 ?
C114 C4 H4 118.8 . . ?
C2 C4 H4 118.8 2_656 . ?
C27 C5 N3 121.1(12) . 2_656 ?
C6 C5 N3 118.1(13) . 2_656 ?
C6 C5 C27 120.8(13) . . ?
C68 C6 H6 120.5 . . ?
C5 C6 C68 118.9(13) . . ?
C5 C6 H6 120.5 . . ?
C12 C7 H7 119.6 . . ?
C13 C7 H7 119.6 . . ?
C13 C7 C12 120.7(15) . . ?
C10 C8 H8 118.8 . . ?
C15 C8 H8 118.8 . . ?
C15 C8 C10 122.5(14) . . ?
C8 C10 H10 120.8 . . ?
C12 C10 C8 118.4(14) . . ?
C12 C10 H10 120.8 . . ?
C7 C12 H12 122.0 . . ?
C10 C12 C7 116.1(15) . . ?
C10 C12 H12 122.0 . . ?
C7 C13 H13 120.2 . . ?
C15 C13 C7 119.6(15) . . ?
C15 C13 H13 120.2 . . ?
C8 C15 C13 122.4(15) . . ?
C8 C15 H15 118.8 . . ?
C13 C15 H15 118.8 . . ?
N21 C16 H16 126.4 . . ?
C76 C16 N21 107.2(12) . . ?
C76 C16 H16 126.4 . . ?
F22 B3 F22 112(5) . 2_656 ?
F22 B3 F21 109.0(15) 2_656 . ?
F22 B3 F21 108.1(13) . . ?
F22 B3 F21 109.0(15) . 2_656 ?
F22 B3 F21 108.1(13) 2_656 2_656 ?
F21 B3 F21 111(4) 2_656 . ?
F19 B4 F17 107.2(13) . . ?
F19 B4 F20 111.8(19) . . ?
F19 B4 F18 109.5(13) . . ?
F20 B4 F17 107.8(13) . . ?
F20 B4 F18 108.8(13) . . ?
F18 B4 F17 111.9(19) . . ?
F5 B1 F6 109.7(17) . . ?
F5 B1 F7 110.0(17) . . ?
F6 B1 F7 104.4(16) . . ?
F8 B1 F5 112.3(17) . . ?
F8 B1 F6 108.7(17) . . ?
F8 B1 F7 111.5(17) . . ?
F9 B6 F10 114.9(19) . . ?
F9 B6 F11 108.2(18) . . ?
F9 B6 F12 110.7(18) . . ?
F11 B6 F10 105.7(17) . . ?
F12 B6 F10 106.7(17) . . ?
F12 B6 F11 110.5(19) . . ?
F2 B2 F3 110.4(19) . . ?
F2 B2 F4 108.0(18) . . ?
F3 B2 F4 110.5(18) . . ?
F1 B2 F2 107.4(18) . . ?
F1 B2 F3 109.4(18) . . ?
F1 B2 F4 111.1(19) . . ?
F16 B5 F15 109.6(16) . . ?
F16 B5 F13 107.9(17) . . ?
F13 B5 F15 111.7(17) . . ?
F14 B5 F15 111.7(17) . . ?
F14 B5 F16 110.4(17) . . ?
F14 B5 F13 105.4(16) . . ?
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.036 0.245 0.000 4886 1111 ' '
2 0.339 0.577 0.500 4866 1126 ' '
_platon_squeeze_details          
;
;
_iucr_refine_instructions_details 
;
TITL AWF500RT in C2/c #15
CELL 0.71073 46.626723 15.888207 40.414761 90 127.1481 90
ZERR 4 0.006646 0.001273 0.004598 0 0.0198 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H B F Fe N O
UNIT 576 428 32 128 16 192 48
DFIX 21 B5 F13 B5 F14 B5 F15 B5 F16
DFIX 21.633 F13 F14 F13 F15 F13 F16 F14 F15 F14 F16 F15 F16
DFIX 21 B6 F9 B6 F10 B6 F11 B6 F12
DFIX 21.633 F9 F10 F9 F11 F9 F12 F10 F11 F10 F12 F11 F12
DFIX 21 B4 F17 B4 F18 B4 F19 B4 F20
DFIX 21.633 F17 F18 F17 F19 F17 F20 F18 F19 F18 F20 F19 F20
DFIX 21 B1 F5 B1 F6 B1 F7 B1 F8
DFIX 21.633 F5 F6 F5 F7 F5 F8 F6 F7 F6 F8 F7 F8
DFIX 21 B2 F1 B2 F2 B2 F3 B2 F4
DFIX 21.633 F1 F2 F1 F3 F1 F4 F2 F3 F2 F4 F3 F4
SIMU C28 N15 N44
EADP F15 B5 F16 F13 F14
EADP F5 B1 F6 F8 F7
EADP F2 B2 F3 F1 F4
EADP B4 F19 F17 F20 F18
EADP F10 B6 F9 F11 F12
EADP B3 F22 F21
EADP N21 C16 C76 N49 C45 C70
EADP N15 C28 N44
EADP C182 N89 C1F C88 N50
EADP C174 N142 C18 C17 N78
EADP N18 C94 C145 C169 N80
L.S. 4 0 0 511
PLAN 50
REM reset to C2/c #15
BOND $H
fmap 2
acta
SHEL 8 1
REM <HKL>D:/Structures/AWF500RT/awf500rt-sr.hkl</HKL>
WGHT 0.161600
FVAR 10.39355 1.31815
FE1 5 0.408651 -0.130520 0.530738 11.00000 0.08149 0.05888 =
0.07532 -0.00043 0.05011 -0.00320
FE2 5 0.676143 0.499735 0.795018 11.00000 0.06977 0.06073 =
0.09797 0.00249 0.04540 -0.00745
O1 7 0.510827 0.302476 0.640859 11.00000 0.06101 0.06490 =
0.08136 -0.02149 0.03919 -0.00228
O2 7 0.468185 0.477878 0.689309 11.00000 0.07859 0.06032 =
0.10851 -0.01753 0.06395 -0.01484
N3 6 0.440879 -0.184321 0.589801 11.00000 0.06979 0.05032 =
0.05410 -0.00059 0.03240 -0.00080
N4 6 0.442923 -0.033864 0.542669 11.00000 0.11223 0.06098 =
0.04404 0.00450 0.05475 0.00396
O5 7 0.398597 0.268060 0.602133 11.00000 0.06631 0.07527 =
0.11028 -0.03076 0.05571 -0.00960
O6 7 0.549708 -0.103064 0.768201 11.00000 0.11158 0.07291 =
0.07435 -0.01701 0.07421 -0.02712
N7 6 0.701928 0.580014 0.844710 11.00000 0.09072 0.05881 =
0.12779 -0.05341 0.04660 -0.02852
N8 6 0.627272 0.558160 0.773392 11.00000 0.06763 0.05030 =
0.09308 0.01820 0.05862 -0.00094
C9 1 0.684307 0.281465 0.840181 11.00000 0.04930 0.08264 =
0.10864 0.00905 0.04096 -0.01199
AFIX 43
H9 2 0.705560 0.291923 0.843560 11.00000 -1.20000
AFIX 0
N10 6 0.654061 0.402248 0.750222 11.00000 0.08622 0.05098 =
0.13119 0.00570 0.07112 0.00461
C11 1 0.554207 -0.121879 0.805626 11.00000 0.06220 0.05486 =
0.08554 -0.03630 0.04654 -0.03921
O12 7 0.564714 0.076662 0.694250 11.00000 0.09430 0.06352 =
0.06912 -0.00036 0.05499 -0.01882
N13 6 0.384917 -0.083772 0.474726 11.00000 0.08610 0.06882 =
0.04718 0.00831 0.02694 0.00561
C14 1 0.674045 0.198822 0.836568 11.00000 0.09218 0.04942 =
0.13596 0.01165 0.08431 -0.00335
AFIX 43
H14 2 0.687386 0.153995 0.837591 11.00000 -1.20000
AFIX 0
N15 6 0.598015 0.093420 0.762353 11.00000 0.08767 0.06613 =
0.06062 -0.00557 0.05220 -0.02034
N16 6 0.454884 0.279051 0.620132 11.00000 0.05414 0.07536 =
0.12536 -0.01665 0.06450 -0.01337
N17 6 0.491541 0.392764 0.665984 11.00000 0.07400 0.05739 =
0.10949 -0.01643 0.07562 0.01260
N18 6 0.644837 0.702428 0.721810 11.00000 0.11114 0.14607 =
0.13209 0.04232 0.08567 -0.01803
AFIX 43
H18 2 0.629603 0.742949 0.709529 11.00000 -1.20000
AFIX 0
C19 1 0.483608 0.329252 0.641549 11.00000 0.10002 0.06122 =
0.10702 0.02153 0.08474 0.03559
N20 6 0.430950 0.372741 0.644778 11.00000 0.07388 0.02908 =
0.10189 -0.01981 0.04985 -0.00657
N21 6 0.370025 -0.211382 0.515021 11.00000 0.09907 0.07311 =
0.11127 -0.02056 0.06627 -0.02027
C22 1 0.532559 0.045069 0.654833 11.00000 0.09706 0.05595 =
0.04890 -0.01333 0.04924 -0.03985
O23 7 0.631792 0.106484 0.834021 11.00000 0.11354 0.07859 =
0.05223 0.00078 0.04443 -0.02562
N24 6 0.376982 -0.059479 0.540943 11.00000 0.08421 0.04946 =
0.06022 -0.00078 0.04953 -0.00254
C25 1 0.605799 0.307192 0.731954 11.00000 0.07505 0.08315 =
0.08452 0.01050 0.04656 -0.00928
AFIX 43
H25 2 0.622376 0.276616 0.755859 11.00000 -1.20000
AFIX 0
C26 1 0.431024 0.309280 0.623843 11.00000 0.04877 0.06115 =
0.07670 0.00370 0.03569 -0.00427
C27 1 0.535948 -0.098667 0.848219 11.00000 0.07893 0.07132 =
0.07580 -0.03205 0.05497 -0.00227
AFIX 43
H27 2 0.522437 -0.068611 0.854153 11.00000 -1.20000
AFIX 0
C28 1 0.573402 0.047449 0.729778 11.00000 0.08767 0.06613 =
0.06062 -0.00557 0.05220 -0.02034
C30 1 0.395800 0.186982 0.586948 11.00000 0.05725 0.05763 =
0.09948 -0.02875 0.05281 -0.00925
N32 6 0.722918 0.615638 0.910553 11.00000 0.20179 0.09893 =
0.11703 -0.07583 0.08495 -0.08772
AFIX 43
H32 2 0.728664 0.613738 0.935156 11.00000 -1.20000
AFIX 0
N33 6 0.592101 0.002745 0.803822 11.00000 0.07095 0.05784 =
0.06862 0.01477 0.03771 -0.00499
C34 1 0.547114 0.331078 0.669626 11.00000 0.05755 0.07552 =
0.10712 -0.03673 0.05736 -0.03669
C36 1 0.356849 -0.108624 0.434913 11.00000 0.13709 0.08517 =
0.14274 0.03189 0.07881 0.02660
AFIX 43
H36 2 0.341833 -0.154490 0.428155 11.00000 -1.20000
AFIX 0
C37 1 0.565310 -0.036411 0.766695 11.00000 0.09368 0.05250 =
0.11074 0.00815 0.08996 -0.01000
C40 1 0.383953 0.023653 0.557441 11.00000 0.06234 0.07788 =
0.07575 -0.00351 0.05307 0.00639
C41 1 0.401580 0.119983 0.611847 11.00000 0.07105 0.11599 =
0.07330 0.00991 0.04571 0.02076
AFIX 43
H41 2 0.409578 0.130251 0.638847 11.00000 -1.20000
AFIX 0
C42 1 0.535803 -0.027744 0.639691 11.00000 0.06828 0.06925 =
0.06034 0.00435 0.04243 -0.00311
AFIX 43
H42 2 0.557225 -0.057906 0.653695 11.00000 -1.20000
AFIX 0
N44 6 0.555701 -0.017303 0.729660 11.00000 0.08767 0.06613 =
0.06062 -0.00557 0.05220 -0.02034
C45 1 0.345744 -0.183035 0.518970 11.00000 0.09907 0.07311 =
0.11127 -0.02056 0.06627 -0.02027
C46 1 0.616560 0.376988 0.721504 11.00000 0.07303 0.05693 =
0.11309 -0.00685 0.07108 -0.01314
C48 1 0.502391 0.094261 0.635540 11.00000 0.08589 0.04013 =
0.10764 -0.00164 0.04941 -0.00106
AFIX 43
H48 2 0.502005 0.143327 0.647814 11.00000 -1.20000
AFIX 0
N49 6 0.319193 -0.242197 0.507592 11.00000 0.09907 0.07311 =
0.11127 -0.02056 0.06627 -0.02027
AFIX 43
H49 2 0.301769 -0.238249 0.509369 11.00000 -1.20000
AFIX 56
N50 6 0.433651 -0.214497 0.522624 11.00000 0.13007 0.17565 =
0.09854 -0.01019 0.07205 0.04143
C182 1 0.453377 -0.270880 0.556718 11.00000 0.13007 0.17565 =
0.09854 -0.01019 0.07205 0.04143
N89 6 0.465812 -0.337998 0.545195 11.00000 0.13007 0.17565 =
0.09854 -0.01019 0.07205 0.04143
AFIX 43
H89 2 0.478422 -0.380254 0.560492 11.00000 -1.20000
AFIX 55
C1F 1 0.453772 -0.323097 0.503980 11.00000 0.13007 0.17565 =
0.09854 -0.01019 0.07205 0.04143
AFIX 43
H1F 2 0.458138 -0.357319 0.488789 11.00000 -1.20000
AFIX 55
C88 1 0.433896 -0.246769 0.490030 11.00000 0.13007 0.17565 =
0.09854 -0.01019 0.07205 0.04143
AFIX 43
H88 2 0.422959 -0.222224 0.464100 11.00000 -1.20000
AFIX 0
C52 1 0.533816 -0.076462 0.814198 11.00000 0.08789 0.06175 =
0.08734 0.01524 0.07619 0.01457
AFIX 43
H52 2 0.519170 -0.032262 0.797198 11.00000 -1.20000
AFIX 0
C53 1 0.463504 0.410916 0.666535 11.00000 0.12641 0.02196 =
0.04782 -0.01910 0.05323 -0.01062
C54 1 0.473645 -0.003273 0.580487 11.00000 0.05070 0.08473 =
0.04563 -0.00602 0.02878 -0.02283
C55 1 0.667044 0.345332 0.839286 11.00000 0.08891 0.03778 =
0.12315 0.00868 0.08250 0.01288
N56 6 0.383535 -0.001140 0.430094 11.00000 0.14320 0.13376 =
0.07992 0.04858 0.06952 0.01425
AFIX 43
H56 2 0.389895 0.037783 0.420942 11.00000 -1.20000
AFIX 0
C57 1 0.442745 0.498997 0.696693 11.00000 0.10274 0.05888 =
0.10846 -0.01573 0.08713 -0.00676
C58 1 0.705800 0.557595 0.880111 11.00000 0.08015 0.15308 =
0.06456 0.02176 0.04732 -0.00086
C59 1 0.569422 0.283325 0.705848 11.00000 0.09899 0.05875 =
0.10163 0.01808 0.06424 -0.00041
AFIX 43
H59 2 0.560684 0.238563 0.712222 11.00000 -1.20000
AFIX 0
C60 1 0.473639 0.069213 0.598558 11.00000 0.06800 0.05643 =
0.06134 -0.02823 0.02854 -0.01444
AFIX 43
H60 2 0.452939 0.102077 0.584624 11.00000 -1.20000
AFIX 0
C62 1 0.382601 0.173507 0.546376 11.00000 0.08215 0.05566 =
0.10168 -0.02750 0.05170 -0.00935
AFIX 43
H62 2 0.377688 0.218855 0.529123 10.50000 -1.20000
AFIX 0
C68 1 0.573876 -0.191988 0.829887 11.00000 0.11025 0.04065 =
0.12716 0.03823 0.07677 0.03300
AFIX 43
H68 2 0.585152 -0.226739 0.822401 11.00000 -1.20000
AFIX 0
C70 1 0.350060 -0.100365 0.533146 11.00000 0.09907 0.07311 =
0.11127 -0.02056 0.06627 -0.02027
AFIX 43
H70 2 0.333928 -0.076260 0.536728 11.00000 -1.20000
AFIX 0
C73 1 0.729050 0.681453 0.891177 11.00000 0.15051 0.11647 =
0.18390 -0.02344 0.09387 -0.07453
AFIX 43
H73 2 0.740735 0.731851 0.903957 11.00000 -1.20000
AFIX 0
C74 1 0.456061 -0.253308 0.592898 11.00000 0.12316 0.07795 =
0.05717 0.00493 0.05981 0.03099
AFIX 43
H74 2 0.467554 -0.288116 0.616090 11.00000 -1.20000
AFIX 0
C75 1 0.433279 0.005311 0.510055 11.00000 0.06628 0.07419 =
0.08732 -0.04711 0.05425 -0.02746
AFIX 43
H75 2 0.446861 0.049854 0.511339 11.00000 -1.20000
AFIX 0
C76 1 0.327344 -0.307248 0.493103 11.00000 0.09907 0.07311 =
0.11127 -0.02056 0.06627 -0.02027
AFIX 43
H76 2 0.313481 -0.355635 0.481172 11.00000 -1.20000
AFIX 0
C77 1 0.557904 0.398507 0.658947 11.00000 0.04803 0.07218 =
0.08723 0.00043 0.04276 0.00332
AFIX 43
H77 2 0.542117 0.427269 0.634131 11.00000 -1.20000
AFIX 56
N78 6 0.721095 0.454098 0.807180 11.00000 0.07223 0.14149 =
0.26356 -0.01702 0.07272 0.00010
C174 1 0.711846 0.387714 0.778802 11.00000 0.07223 0.14149 =
0.26356 -0.01702 0.07272 0.00010
N142 6 0.743531 0.362719 0.783877 11.00000 0.07223 0.14149 =
0.26356 -0.01702 0.07272 0.00010
AFIX 43
H142 2 0.745001 0.323601 0.770256 11.00000 -1.20000
AFIX 55
C18 1 0.772362 0.413656 0.815392 11.00000 0.07223 0.14149 =
0.26356 -0.01702 0.07272 0.00010
AFIX 43
H18A 2 0.796150 0.410570 0.824925 11.00000 -1.20000
AFIX 55
C17 1 0.758496 0.470131 0.829793 11.00000 0.07223 0.14149 =
0.26356 -0.01702 0.07272 0.00010
AFIX 43
H17 2 0.771608 0.510527 0.850415 11.00000 -1.20000
AFIX 0
C79 1 0.623042 0.252016 0.832412 11.00000 0.07721 0.10907 =
0.08818 -0.02138 0.05656 -0.03447
AFIX 43
H79 2 0.602644 0.241911 0.830924 11.00000 -1.20000
AFIX 0
N80 6 0.670518 0.590985 0.755578 11.00000 0.11114 0.14607 =
0.13209 0.04232 0.08567 -0.01803
C81 1 0.354749 -0.054643 0.407004 11.00000 0.10418 0.15186 =
0.06882 -0.05906 0.01684 -0.02713
AFIX 43
H81 2 0.337383 -0.054387 0.378338 11.00000 -1.20000
AFIX 0
C83 1 0.504288 -0.054423 0.601115 11.00000 0.08789 0.06574 =
0.08215 -0.01328 0.06712 -0.00981
AFIX 43
H83 2 0.503945 -0.105428 0.589591 11.00000 -1.20000
AFIX 0
C86 1 0.376821 0.093883 0.531757 11.00000 0.08433 0.06858 =
0.09071 -0.00360 0.04965 0.00212
AFIX 43
H86 2 0.368009 0.084970 0.504367 11.00000 -1.20000
AFIX 0
C87 1 0.618925 0.623322 0.751652 11.00000 0.05535 0.07174 =
0.09304 0.01545 0.04540 0.00501
AFIX 43
H87 2 0.598430 0.654840 0.741935 11.00000 -1.20000
AFIX 0
C91 1 0.445663 0.452854 0.727111 11.00000 0.05086 0.05801 =
0.12463 -0.02554 0.04010 0.00176
AFIX 43
H91 2 0.462218 0.409136 0.740185 11.00000 -1.20000
AFIX 0
C94 1 0.643483 0.644503 0.743263 11.00000 0.11114 0.14607 =
0.13209 0.04232 0.08567 -0.01803
C97 1 0.593275 0.421919 0.686664 11.00000 0.08429 0.06736 =
0.09034 0.03460 0.04432 0.01319
AFIX 43
H97 2 0.601396 0.469742 0.681355 11.00000 -1.20000
AFIX 0
C106 1 0.606185 0.065960 0.797663 11.00000 0.09844 0.05633 =
0.08062 -0.00097 0.06396 -0.01886
C108 1 0.641732 0.188401 0.831219 11.00000 0.10522 0.03758 =
0.09928 -0.00338 0.07003 -0.01882
C114 1 0.418580 0.562709 0.675775 11.00000 0.13309 0.03616 =
0.18144 0.03154 0.12446 0.02806
AFIX 43
H114 2 0.417194 0.592446 0.655030 11.00000 -1.20000
AFIX 0
C119 1 0.635864 0.333560 0.835984 11.00000 0.08230 0.05951 =
0.10544 0.01781 0.05607 0.01532
AFIX 43
H119 2 0.623633 0.379593 0.836151 11.00000 -1.20000
AFIX 0
C122 1 0.395758 0.036495 0.597697 11.00000 0.09345 0.05259 =
0.08591 -0.00075 0.06111 0.01102
AFIX 43
H122 2 0.399695 -0.008399 0.614755 11.00000 -1.20000
AFIX 0
C124 1 0.399634 -0.021908 0.469658 11.00000 0.11840 0.08998 =
0.11228 0.05611 0.07990 0.03424
N131 6 0.679148 0.428812 0.840107 11.00000 0.06939 0.09524 =
0.08076 -0.01006 0.04414 0.00649
C132 1 0.691884 0.469257 0.872927 11.00000 0.07817 0.08579 =
0.16516 0.05426 0.07342 0.01119
AFIX 43
H132 2 0.692743 0.442882 0.894054 11.00000 -1.20000
AFIX 0
C136 1 0.677419 0.363209 0.750438 11.00000 0.06630 0.11226 =
0.18010 -0.05398 0.07718 -0.02337
AFIX 43
H136 2 0.671389 0.319471 0.731985 11.00000 -1.20000
AFIX 0
C137 1 0.716063 0.661127 0.853320 11.00000 0.14486 0.08582 =
0.06657 0.00484 0.02826 -0.03060
AFIX 43
H137 2 0.716199 0.695564 0.834807 11.00000 -1.20000
AFIX 0
C145 1 0.673522 0.691253 0.721072 11.00000 0.11114 0.14607 =
0.13209 0.04232 0.08567 -0.01803
AFIX 43
H145 2 0.680426 0.723947 0.707881 11.00000 -1.20000
AFIX 0
C169 1 0.689390 0.621171 0.744163 11.00000 0.11114 0.14607 =
0.13209 0.04232 0.08567 -0.01803
AFIX 43
H169 2 0.710620 0.597837 0.750941 11.00000 -1.20000
AFIX 0
C1 1 0.423040 0.472822 0.738333 11.00000 0.06562 0.05430 =
0.09824 0.01425 0.04705 0.01554
AFIX 43
H1 2 0.424883 0.444051 0.759585 11.00000 -1.20000
AFIX 0
C2 1 0.602356 0.537569 0.783635 11.00000 0.07292 0.04859 =
0.06919 0.01290 0.03936 0.02153
F15 4 0.390326 0.151765 0.333788 11.00000 0.31498
C4 1 0.396572 0.581236 0.686321 11.00000 0.09580 0.08912 =
0.12081 0.01930 0.07632 0.02814
AFIX 43
H4 2 0.380188 0.625113 0.672676 11.00000 -1.20000
AFIX 0
C5 1 0.557179 -0.163464 0.874056 11.00000 0.07320 0.05724 =
0.08328 -0.00242 0.06152 -0.00613
C6 1 0.576471 -0.209678 0.866256 11.00000 0.13313 0.08150 =
0.07445 0.02956 0.07514 -0.00272
AFIX 43
H6 2 0.591325 -0.252612 0.884223 11.00000 -1.20000
AFIX 0
C7 1 0.523890 0.603397 0.671572 11.00000 0.08158 0.06023 =
0.14059 0.00558 0.03333 0.01590
AFIX 43
H7 2 0.516212 0.547818 0.664720 11.00000 -1.20000
AFIX 0
C8 1 0.540998 0.767627 0.688475 11.00000 0.05177 0.05822 =
0.07638 0.02069 0.00589 -0.00025
AFIX 43
H8 2 0.546161 0.824585 0.694436 11.00000 -1.20000
AFIX 0
C10 1 0.548036 0.728143 0.662440 11.00000 0.11492 0.08506 =
0.14871 0.06463 0.08915 0.03037
AFIX 43
H10 2 0.557758 0.758512 0.651691 11.00000 -1.20000
AFIX 0
C12 1 0.540198 0.644833 0.653636 11.00000 0.10832 0.11359 =
0.11816 0.01805 0.06601 0.05646
AFIX 43
H12 2 0.544794 0.615637 0.637346 11.00000 -1.20000
AFIX 0
C13 1 0.520064 0.645639 0.697818 11.00000 0.10569 0.05561 =
0.09705 0.02433 0.05560 0.00513
AFIX 43
H13 2 0.512199 0.617616 0.711203 11.00000 -1.20000
AFIX 0
C15 1 0.527573 0.726909 0.704294 11.00000 0.11326 0.07819 =
0.11190 -0.01216 0.06884 -0.02132
AFIX 43
H15 2 0.523126 0.756110 0.720715 11.00000 -1.20000
AFIX 0
C16 1 0.358538 -0.292400 0.498324 11.00000 0.09907 0.07311 =
0.11127 -0.02056 0.06627 -0.02027
AFIX 43
H16 2 0.370114 -0.329170 0.491994 11.00000 -1.20000
AFIX 0
F5 4 0.746098 0.352583 0.536306 11.00000 0.36851
F6 4 0.765070 0.348428 0.498972 11.00000 0.36851
F8 4 0.722730 0.433432 0.482309 11.00000 0.36851
F7 4 0.778261 0.454372 0.537520 11.00000 0.36851
F16 4 0.349050 0.146568 0.342364 11.00000 0.31498
F13 4 0.401891 0.108452 0.392055 11.00000 0.31498
F14 4 0.371706 0.031411 0.339968 11.00000 0.31498
B3 3 0.500000 0.189530 0.750000 10.50000 0.44394
F22 4 0.492177 0.234832 0.719238 11.00000 0.44394
F21 4 0.527619 0.143174 0.761716 11.00000 0.44394
SAME 0.02 0.04 B3 F22 F21 F22 F21
PART 1
B4 3 0.712451 0.206078 0.693752 10.50000 0.28100
F19 4 0.710630 0.126448 0.700519 10.50000 0.28100
F17 4 0.715258 0.209873 0.663170 10.50000 0.28100
F20 4 0.683294 0.246857 0.681964 10.50000 0.28100
F18 4 0.740336 0.240951 0.728072 10.50000 0.28100
PART 0
PART 2
F2 4 0.802645 0.665737 0.751434 10.50000 0.35053
F3 4 0.761217 0.568458 0.723226 10.50000 0.35053
F1 4 0.760908 0.667298 0.686355 10.50000 0.35053
F4 4 0.748988 0.697900 0.729579 10.50000 0.35053
PART 0
F10 4 0.515778 0.538543 0.570946 10.50000 0.26801
F9 4 0.572781 0.534361 0.594092 10.50000 0.26801
F11 4 0.531740 0.467235 0.540285 10.50000 0.26801
F12 4 0.532547 0.602640 0.539402 10.50000 0.26801
B1 3 0.751917 0.397463 0.513504 11.00000 0.36851
B6 3 0.539108 0.536627 0.562014 10.50000 0.26801
PART 2
B2 3 0.768093 0.649468 0.722408 10.50000 0.35053
PART 0
B5 3 0.378140 0.109986 0.351421 11.00000 0.31498
HKLF 4
REM AWF500RT in C2/c #15
REM R1 = 0.1270 for 4267 Fo > 4sig(Fo) and 0.2379 for all 12411 data
REM 894 parameters refined using 78 restraints
END
WGHT 0.1617 0.0000
REM Highest difference peak 0.760, deepest hole -0.430, 1-sigma level 0.083
Q1 1 0.7460 0.4303 0.5382 11.00000 0.05 0.57
Q2 1 0.5685 0.4744 0.5823 11.00000 0.05 0.54
Q3 1 0.3386 0.0978 0.3138 11.00000 0.05 0.53
Q4 1 0.5000 0.0978 0.7500 10.50000 0.05 0.46
Q5 1 0.4465 -0.2571 0.5408 11.00000 0.05 0.46
Q6 1 0.7143 0.3719 0.4719 11.00000 0.05 0.44
Q7 1 0.4618 0.2055 0.7098 11.00000 0.05 0.44
Q8 1 0.7141 0.1494 0.6795 11.00000 0.05 0.44
Q9 1 0.3624 0.1475 0.3706 11.00000 0.05 0.42
Q10 1 0.5713 0.5739 0.6019 11.00000 0.05 0.41
Q11 1 0.5098 0.1833 0.7193 11.00000 0.05 0.39
Q12 1 0.7254 0.3433 0.4771 11.00000 0.05 0.39
Q13 1 0.4986 0.5206 0.5622 11.00000 0.05 0.39
Q14 1 0.7732 0.5943 0.7598 11.00000 0.05 0.39
Q15 1 0.5460 0.5389 0.5438 11.00000 0.05 0.37
Q16 1 0.5000 0.2816 0.7500 10.50000 0.05 0.36
Q17 1 0.4811 -0.3017 0.5424 11.00000 0.05 0.34
Q18 1 0.7336 0.2801 0.6995 11.00000 0.05 0.34
Q19 1 0.5158 0.1443 0.7401 11.00000 0.05 0.33
Q20 1 0.7148 0.5627 0.8502 11.00000 0.05 0.33
Q21 1 0.7501 0.3144 0.5307 11.00000 0.05 0.33
Q22 1 0.4444 -0.3780 0.5405 11.00000 0.05 0.33
Q23 1 0.7322 0.6930 0.7032 11.00000 0.05 0.33
Q24 1 0.7292 0.4772 0.4691 11.00000 0.05 0.31
Q25 1 0.3981 0.0295 0.3692 11.00000 0.05 0.30
Q26 1 0.4356 0.0550 0.5318 11.00000 0.05 0.30
Q27 1 0.7540 0.3266 0.8135 11.00000 0.05 0.30
Q28 1 0.5000 0.7290 0.7500 10.50000 0.05 0.29
Q29 1 0.6449 0.6602 0.7004 11.00000 0.05 0.29
Q30 1 0.3452 -0.0921 0.4200 11.00000 0.05 0.28
Q31 1 0.5549 -0.0549 0.8209 11.00000 0.05 0.28
Q32 1 0.7193 0.2730 0.6586 11.00000 0.05 0.27
Q33 1 0.7885 0.6512 0.7111 11.00000 0.05 0.27
Q34 1 0.6871 0.1989 0.7078 11.00000 0.05 0.27
Q35 1 0.5415 -0.0391 0.8728 11.00000 0.05 0.26
Q36 1 0.7158 0.5763 0.8791 11.00000 0.05 0.26
Q37 1 0.5697 -0.0083 0.7805 11.00000 0.05 0.25
Q38 1 0.3892 -0.0120 0.4482 11.00000 0.05 0.25
Q39 1 0.6028 0.1064 0.7808 11.00000 0.05 0.25
Q40 1 0.7767 0.4588 0.5084 11.00000 0.05 0.24
Q41 1 0.6449 0.7418 0.6814 11.00000 0.05 0.24
Q42 1 0.3655 -0.0099 0.4692 11.00000 0.05 0.24
Q43 1 0.6885 0.2808 0.6738 11.00000 0.05 0.24
Q44 1 0.5220 0.0584 0.5303 11.00000 0.05 0.24
Q45 1 0.4320 -0.0467 0.5210 11.00000 0.05 0.23
Q46 1 0.7377 0.6417 0.6821 11.00000 0.05 0.23
Q47 1 0.4368 -0.3841 0.5038 11.00000 0.05 0.22
Q48 1 0.5014 0.1113 0.4998 11.00000 0.05 0.22
Q49 1 0.3746 0.0468 0.5427 11.00000 0.05 0.22
Q50 1 0.3453 -0.3153 0.5292 11.00000 0.05 0.22
REM The information below was added by Olex2.
REM
REM R1 = 0.1270 for 4267 Fo > 4sig(Fo) and n/a for all 31491 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.76, deepest hole -0.43
REM Mean Shift 0, Max Shift 0.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = n/a
REM R1_gt = 0.1270
REM wR_ref = 0.3563
REM GOOF = 0.919
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 31491
REM Reflections_gt = 4267
REM Parameters = n/a
REM Hole = 0.76
REM Peak = -0.43
REM Flack = n/a
;