# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1490

data_mnfa

_audit_creation_method            SHELXL
#_chemical_absolute_configuration  unk???
_chemical_name_systematic        '[C66 H48 F36 Fe2 Mn3 N20 O12]n'
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C66 H48 F36 Fe2 Mn3 N20 O12'
_chemical_formula_weight          2273.76
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
 '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'
 'H'  'H'   0.0000   0.0000
 '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'
 'Mn'  'Mn'   0.3368   0.7283
 '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'

_symmetry_cell_setting          trigonal

_symmetry_space_group_name_H-M    'R-3c'


loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'y, x, -z+1/2'
 'x-y, -y, -z+1/2'
 '-x, -x+y, -z+1/2'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 'y+2/3, x+1/3, -z+5/6'
 'x-y+2/3, -y+1/3, -z+5/6'
 '-x+2/3, -x+y+1/3, -z+5/6'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 'y+1/3, x+2/3, -z+7/6'
 'x-y+1/3, -y+2/3, -z+7/6'
 '-x+1/3, -x+y+2/3, -z+7/6'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-y, -x, z-1/2'
 '-x+y, y, z-1/2'
 'x, x-y, z-1/2'
 '-x+2/3, -y+1/3, -z+1/3'
 'y+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, x+1/3, -z+1/3'
 '-y+2/3, -x+1/3, z-1/6'
 '-x+y+2/3, y+1/3, z-1/6'
 'x+2/3, x-y+1/3, z-1/6'
 '-x+1/3, -y+2/3, -z+2/3'
 'y+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, x+2/3, -z+2/3'
 '-y+1/3, -x+2/3, z+1/6'
 '-x+y+1/3, y+2/3, z+1/6'
 'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                    18.328(9)
_cell_length_b                    18.328(9)
_cell_length_c                    48.798(20)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      14195.9(114)
_cell_formula_units_Z             6
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used                  25

_cell_measurement_theta_min                    2.1

_cell_measurement_theta_max                   25.8


_exptl_crystal_description              prism

_exptl_crystal_colour                   blue

_exptl_crystal_size_max                     0.500

_exptl_crystal_size_mid                     0.300

_exptl_crystal_size_min                     0.200

_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.596
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              6786
_exptl_absorpt_coefficient_mu     0.823
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device      'Nonius CAD4 diffractometer'

_diffrn_measurement_method       \q/2\q

_diffrn_standards_number              3

_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time      60

_diffrn_standards_decay_%             6

_diffrn_reflns_number             7674
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.0742
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        54
_diffrn_reflns_theta_min          2.11
_diffrn_reflns_theta_max          25.81
_reflns_number_total              2132
_reflns_number_gt                 1273
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 6 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses 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 observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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.

The crystal structure is affected by disorder.
Two different sites of every (CF3) group were found. Better convergence is
obtained with occupating factors of 0.6 and 0.4. Refinement is pursued with
constraints.

;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[\s^2^(Fo^2^)+(0.1156P)^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      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          2126
_refine_ls_number_parameters      236
_refine_ls_number_restraints      24
_refine_ls_R_factor_all           0.1089
_refine_ls_R_factor_gt            0.0624
_refine_ls_wR_factor_all          0.1823
_refine_ls_wR_factor_ref          0.1514
_refine_ls_goodness_of_fit_all    0.930
_refine_ls_goodness_of_fit_ref    1.061
_refine_ls_restrained_S_all       0.958
_refine_ls_restrained_S_obs       1.062
_refine_ls_shift/su_max           0.727
_refine_ls_shift/esd_mean         0.072

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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Fe Fe 0.0000 0.0000 0.12343(3) 0.0444(4) Uani 1 d S .
Mn Mn 0.25891(8) 0.3333 0.0833 0.0554(5) Uani 1 d S .
N1A N 0.0306(3) 0.0982(3) 0.10142(10) 0.0435(12) Uani 1 d . .
C2A C 0.0048(4) 0.1236(4) 0.07926(15) 0.060(2) Uani 1 d . .
H2A H -0.0459(4) 0.0919(4) 0.06998(15) 0.072 Uiso 1 calc R .
C3A C 0.0664(5) 0.2047(5) 0.0728(2) 0.073(2) Uani 1 d . .
H3A H 0.0641(5) 0.2362(5) 0.0582(2) 0.088 Uiso 1 calc R .
N4A N 0.1312(3) 0.2315(3) 0.09103(12) 0.061(2) Uani 1 d . .
C5A C 0.1069(4) 0.1649(4) 0.10762(13) 0.049(2) Uani 1 d . .
C6A C 0.1473(4) 0.1534(4) 0.13061(15) 0.059(2) Uani 1 d . .
H6A H 0.1998(4) 0.1951(4) 0.13679(15) 0.071 Uiso 1 calc R .
N7A N 0.1059(3) 0.0809(3) 0.14228(11) 0.0532(14) Uani 1 d . .
C8A C 0.1405(5) 0.0609(5) 0.16651(15) 0.073(2) Uani 1 d . .
H8A1 H 0.1988(5) 0.1043(5) 0.16918(15) 0.088 Uiso 1 calc R .
H8A2 H 0.1387(5) 0.0075(5) 0.16381(15) 0.088 Uiso 1 calc R .
C9A C 0.0883(6) 0.0556(6) 0.1918(2) 0.101(3) Uani 1 d . .
H9A1 H 0.1068(6) 0.0360(6) 0.2074(2) 0.121 Uiso 1 calc R .
H9A2 H 0.0981(6) 0.1115(6) 0.1962(2) 0.121 Uiso 1 calc R .
N N 0.0000 0.0000 0.1876(2) 0.079(3) Uani 1 d S .
O1 O 0.3944(3) 0.4262(4) 0.07916(11) 0.0790(15) Uani 1 d . .
O2 O 0.2894(3) 0.3566(3) 0.12645(10) 0.0717(14) Uani 1 d . .
C1 C 0.4487(5) 0.4503(5) 0.0966(2) 0.067(2) Uani 1 d . .
C2 C 0.3614(5) 0.3929(5) 0.1374(2) 0.074(2) Uani 1 d . .
C3 C 0.4385(5) 0.4375(6) 0.1245(2) 0.092(3) Uani 1 d . .
H3 H 0.4867(5) 0.4604(6) 0.1353(2) 0.110 Uiso 1 calc R .
C4 C 0.5402(5) 0.4984(5) 0.0856(2) 0.097(3) Uani 1 d D .
C5 C 0.3586(5) 0.3790(6) 0.1684(2) 0.122(4) Uani 1 d D .
F41 F 0.5876(5) 0.5665(6) 0.0993(2) 0.116(4) Uani 0.60 d PD .
F42 F 0.5431(5) 0.5199(9) 0.0599(2) 0.149(5) Uani 0.60 d PD .
F43 F 0.5718(6) 0.4482(6) 0.0869(3) 0.124(4) Uani 0.60 d PD .
F41' F 0.5527(15) 0.4545(13) 0.0676(4) 0.160(8) Uiso 0.40 d PD .
F42' F 0.5935(12) 0.5149(14) 0.1058(3) 0.158(8) Uiso 0.40 d PD .
F43' F 0.5534(13) 0.5680(10) 0.0750(5) 0.151(8) Uiso 0.40 d PD .
F51 F 0.4303(6) 0.4056(11) 0.1811(2) 0.129(5) Uani 0.60 d PD .
F52 F 0.3239(10) 0.4218(12) 0.1788(3) 0.167(8) Uani 0.60 d PD .
F53 F 0.3080(11) 0.3005(7) 0.1754(3) 0.196(9) Uani 0.60 d PD .
F51' F 0.2999(14) 0.3855(17) 0.1809(7) 0.163(12) Uiso 0.40 d PD .
F52' F 0.4311(11) 0.4339(15) 0.1786(8) 0.201(16) Uiso 0.40 d PD .
F53' F 0.3472(15) 0.3040(9) 0.1719(7) 0.194(14) Uiso 0.40 d PD .

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
Fe 0.0436(4) 0.0436(4) 0.0459(10) 0.000 0.000 0.0218(2)
Mn 0.0552(6) 0.0489(8) 0.0601(10) 0.0059(7) 0.0029(4) 0.0245(4)
N1A 0.044(3) 0.043(3) 0.043(3) 0.003(2) -0.010(2) 0.022(2)
C2A 0.063(4) 0.056(4) 0.060(5) -0.004(4) -0.018(4) 0.029(3)
C3A 0.070(5) 0.063(4) 0.082(6) 0.030(4) -0.005(5) 0.031(4)
N4A 0.054(3) 0.053(3) 0.071(4) 0.016(3) -0.004(3) 0.024(2)
C5A 0.049(3) 0.050(4) 0.048(4) 0.005(3) -0.007(3) 0.025(3)
C6A 0.051(4) 0.052(4) 0.066(5) 0.002(4) -0.006(4) 0.019(3)
N7A 0.054(3) 0.060(3) 0.044(3) 0.005(3) -0.012(3) 0.028(3)
C8A 0.073(4) 0.075(5) 0.064(5) 0.012(4) -0.015(4) 0.032(4)
C9A 0.119(7) 0.121(8) 0.049(5) -0.002(5) -0.030(6) 0.050(6)
N 0.096(5) 0.096(5) 0.046(7) 0.000 0.000 0.048(2)
O1 0.065(3) 0.091(4) 0.070(4) 0.000(3) 0.005(3) 0.030(3)
O2 0.056(3) 0.078(3) 0.061(3) -0.006(3) 0.003(3) 0.019(2)
C1 0.057(4) 0.062(4) 0.074(6) -0.014(4) 0.000(5) 0.025(3)
C2 0.074(5) 0.085(5) 0.065(6) -0.020(4) -0.003(5) 0.041(5)
C3 0.053(5) 0.118(7) 0.087(7) -0.027(6) -0.006(5) 0.031(5)
C4 0.061(5) 0.112(7) 0.104(8) -0.030(7) -0.021(6) 0.034(5)
C5 0.103(8) 0.159(11) 0.089(9) -0.038(9) 0.011(7) 0.054(8)
F41 0.052(4) 0.102(7) 0.131(9) -0.046(6) 0.037(5) -0.011(4)
F42 0.066(5) 0.220(13) 0.078(6) 0.023(8) 0.027(5) 0.010(7)
F43 0.091(6) 0.188(11) 0.127(8) 0.007(8) 0.037(7) 0.097(7)
F51 0.094(8) 0.211(14) 0.055(6) -0.026(8) -0.041(5) 0.057(8)
F52 0.163(12) 0.279(22) 0.057(7) -0.057(11) 0.003(8) 0.108(15)
F53 0.220(17) 0.173(14) 0.055(7) 0.041(7) -0.035(10) -0.005(11)

_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
Fe N1A 1.924(5) 2 ?
Fe N1A 1.924(5) 3 ?
Fe N1A 1.924(5) . ?
Fe N7A 1.982(5) 3 ?
Fe N7A 1.982(5) 2 ?
Fe N7A 1.983(5) . ?
Mn O2 2.164(5) 17_554 ?
Mn O2 2.164(5) . ?
Mn N4A 2.176(5) . ?
Mn N4A 2.176(5) 17_554 ?
Mn O1 2.209(6) . ?
Mn O1 2.209(6) 17_554 ?
N1A C2A 1.353(8) . ?
N1A C5A 1.354(7) . ?
C2A C3A 1.380(9) . ?
C3A N4A 1.364(9) . ?
N4A C5A 1.341(8) . ?
C5A C6A 1.417(9) . ?
C6A N7A 1.289(8) . ?
N7A C8A 1.473(8) . ?
C8A C9A 1.536(11) . ?
C9A N 1.433(9) . ?
N C9A 1.433(9) 3 ?
N C9A 1.433(9) 2 ?
O1 C1 1.213(9) . ?
O2 C2 1.261(8) . ?
C1 C3 1.376(11) . ?
C1 C4 1.550(11) . ?
C2 C3 1.381(11) . ?
C2 C5 1.534(13) . ?
C4 F43' 1.282(10) . ?
C4 F41' 1.286(10) . ?
C4 F41 1.295(8) . ?
C4 F42' 1.313(10) . ?
C4 F42 1.308(8) . ?
C4 F43 1.310(8) . ?
C5 F51' 1.293(11) . ?
C5 F53' 1.293(11) . ?
C5 F52' 1.300(11) . ?
C5 F53 1.308(9) . ?
C5 F51 1.306(9) . ?
C5 F52 1.331(9) . ?
F41 F42' 1.05(2) . ?
F41 F43' 1.35(2) . ?
F42 F43' 1.09(2) . ?
F42 F41' 1.35(2) . ?
F43 F41' 1.03(2) . ?
F43 F42' 1.42(2) . ?
F51 F52' 0.52(4) . ?
F51 F53' 1.77(3) . ?
F52 F51' 0.59(3) . ?
F53 F53' 0.71(3) . ?
F53 F51' 1.66(3) . ?

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
N1A Fe N1A 91.9(2) 2 3 ?
N1A Fe N1A 91.9(2) 2 . ?
N1A Fe N1A 91.9(2) 3 . ?
N1A Fe N7A 86.8(2) 2 3 ?
N1A Fe N7A 80.9(2) 3 3 ?
N1A Fe N7A 172.5(2) . 3 ?
N1A Fe N7A 80.9(2) 2 2 ?
N1A Fe N7A 172.5(2) 3 2 ?
N1A Fe N7A 86.8(2) . 2 ?
N7A Fe N7A 100.2(2) 3 2 ?
N1A Fe N7A 172.5(2) 2 . ?
N1A Fe N7A 86.8(2) 3 . ?
N1A Fe N7A 80.9(2) . . ?
N7A Fe N7A 100.2(2) 3 . ?
N7A Fe N7A 100.2(2) 2 . ?
O2 Mn O2 161.6(3) 17_554 . ?
O2 Mn N4A 98.3(2) 17_554 . ?
O2 Mn N4A 93.6(2) . . ?
O2 Mn N4A 93.6(2) 17_554 17_554 ?
O2 Mn N4A 98.3(2) . 17_554 ?
N4A Mn N4A 99.4(3) . 17_554 ?
O2 Mn O1 84.6(2) 17_554 . ?
O2 Mn O1 81.8(2) . . ?
N4A Mn O1 171.7(2) . . ?
N4A Mn O1 88.1(2) 17_554 . ?
O2 Mn O1 81.8(2) 17_554 17_554 ?
O2 Mn O1 84.6(2) . 17_554 ?
N4A Mn O1 88.1(2) . 17_554 ?
N4A Mn O1 171.7(2) 17_554 17_554 ?
O1 Mn O1 84.6(3) . 17_554 ?
C2A N1A C5A 104.4(5) . . ?
C2A N1A Fe 141.3(4) . . ?
C5A N1A Fe 114.0(4) . . ?
N1A C2A C3A 108.4(6) . . ?
N4A C3A C2A 109.5(6) . . ?
C5A N4A C3A 103.5(5) . . ?
C5A N4A Mn 127.6(4) . . ?
C3A N4A Mn 124.4(5) . . ?
N4A C5A N1A 114.2(5) . . ?
N4A C5A C6A 130.7(6) . . ?
N1A C5A C6A 115.1(5) . . ?
N7A C6A C5A 114.9(6) . . ?
C6A N7A C8A 120.4(6) . . ?
C6A N7A Fe 114.7(4) . . ?
C8A N7A Fe 124.7(4) . . ?
N7A C8A C9A 109.2(6) . . ?
N C9A C8A 112.0(7) . . ?
C9A N C9A 118.0(3) 3 2 ?
C9A N C9A 118.0(3) 3 . ?
C9A N C9A 118.0(3) 2 . ?
C1 O1 Mn 128.1(5) . . ?
C2 O2 Mn 127.9(5) . . ?
O1 C1 C3 127.9(7) . . ?
O1 C1 C4 114.9(8) . . ?
C3 C1 C4 117.1(8) . . ?
O2 C2 C3 127.6(8) . . ?
O2 C2 C5 113.0(7) . . ?
C3 C2 C5 119.2(8) . . ?
C1 C3 C2 124.3(8) . . ?
F43' C4 F41' 110.1(10) . . ?
F43' C4 F41 63.0(9) . . ?
F41' C4 F41 135.4(13) . . ?
F43' C4 F42' 108.9(9) . . ?
F41' C4 F42' 108.3(9) . . ?
F41 C4 F42' 47.6(8) . . ?
F43' C4 F42 49.8(8) . . ?
F41' C4 F42 62.7(9) . . ?
F41 C4 F42 107.3(8) . . ?
F42' C4 F42 137.6(12) . . ?
F43' C4 F43 142.0(13) . . ?
F41' C4 F43 46.8(9) . . ?
F41 C4 F43 109.4(7) . . ?
F42' C4 F43 65.6(8) . . ?
F42 C4 F43 107.1(8) . . ?
F43' C4 C1 108.5(11) . . ?
F41' C4 C1 111.2(12) . . ?
F41 C4 C1 112.5(7) . . ?
F42' C4 C1 109.8(12) . . ?
F42 C4 C1 111.9(7) . . ?
F43 C4 C1 108.5(7) . . ?
F51' C5 F53' 109.8(12) . . ?
F51' C5 F52' 108.9(12) . . ?
F53' C5 F52' 109.3(12) . . ?
F51' C5 F53 79.3(15) . . ?
F53' C5 F53 31.7(14) . . ?
F52' C5 F53 129.8(20) . . ?
F51' C5 F51 118.1(20) . . ?
F53' C5 F51 86.1(17) . . ?
F52' C5 F51 23.2(17) . . ?
F53 C5 F51 108.4(10) . . ?
F51' C5 F52 26.1(15) . . ?
F53' C5 F52 134.9(18) . . ?
F52' C5 F52 90.2(17) . . ?
F53 C5 F52 105.3(9) . . ?
F51 C5 F52 106.7(9) . . ?
F51' C5 C2 114.2(17) . . ?
F53' C5 C2 106.3(17) . . ?
F52' C5 C2 108.3(20) . . ?
F53 C5 C2 112.8(9) . . ?
F51 C5 C2 117.5(9) . . ?
F52 C5 C2 105.2(10) . . ?
F42' F41 C4 67.1(7) . . ?
F42' F41 F43' 122.8(10) . . ?
C4 F41 F43' 58.0(6) . . ?
F43' F42 C4 63.9(7) . . ?
F43' F42 F41' 118.8(9) . . ?
C4 F42 F41' 57.9(6) . . ?
F41' F43 C4 65.4(7) . . ?
F41' F43 F42' 117.5(10) . . ?
C4 F43 F42' 57.3(6) . . ?
F43 F41' C4 67.8(8) . . ?
F43 F41' F42 123.7(10) . . ?
C4 F41' F42 59.4(6) . . ?
F41 F42' C4 65.3(7) . . ?
F41 F42' F43 117.8(10) . . ?
C4 F42' F43 57.1(6) . . ?
F42 F43' C4 66.3(7) . . ?
F42 F43' F41 118.3(10) . . ?
C4 F43' F41 58.9(6) . . ?
F52' F51 C5 77.8(17) . . ?
F52' F51 F53' 124.4(19) . . ?
C5 F51 F53' 46.6(9) . . ?
F51' F52 C5 73.3(13) . . ?
F53' F53 C5 73.0(12) . . ?
F53' F53 F51' 121.0(16) . . ?
C5 F53 F51' 49.9(8) . . ?
F52 F51' C5 80.5(16) . . ?
F52 F51' F53 131.1(16) . . ?
C5 F51' F53 50.8(8) . . ?
F51 F52' C5 79.0(15) . . ?
F53 F53' C5 75.3(13) . . ?
F53 F53' F51 109.4(23) . . ?
C5 F53' F51 47.2(9) . . ?

_refine_diff_density_max    0.696
_refine_diff_density_min   -0.413
_refine_diff_density_rms    0.092