# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Greg Brewer'
_publ_contact_author_email       BREWER@CUA.EDU

_publ_section_title              
;
Supramolecular assemblies prepared from an iron(II)
tripodal complex containing imidazole-2-carboxaldehyde, tetrafluoroborate,
and alkali metal cations (sodium, potassium, rubidium, cesium and ammonium).
The effect of cation size on coordination number, octahedral vs icosahedral,
anion disorder and hydrogen bonding.
;
loop_
_publ_author_name
'Greg Brewer'
'Luigi Alvarado'
'Cynthia Brewer'
'Ray J Butcher'
'Alison Straka'
'Carol Viragh'

#===END

data_ams14c
_database_code_depnum_ccdc_archive 'CCDC 661172'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 B3 F12 Fe N10 Na'
_chemical_formula_weight         719.74

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'
N N 0.0061 0.0033 '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'
Na Na 0.0362 0.0249 '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           hexagonal
_symmetry_space_group_name_H-M   'P -3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   13.1987(2)
_cell_length_b                   13.1987(2)
_cell_length_c                   9.24700(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1395.06(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    19619
_cell_measurement_theta_min      4.7074
_cell_measurement_theta_max      32.5233

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      203(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_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <2%
_diffrn_reflns_number            46745
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.72
_diffrn_reflns_theta_max         32.52
_reflns_number_total             3299
_reflns_number_gt                2353
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. The BF₄ group was
disordered over two conformations. Each conformation was tetrahedrally
idealized and the multiplicities of the two conformations were constrained
to unity.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1234P)²+1.4599P] where P=(Fo²+2Fc²)/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         3299
_refine_ls_number_parameters     151
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.2332
_refine_ls_wR_factor_gt          0.2068
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Fe Fe 0.6667 0.3333 0.62794(6) 0.0260(2) Uani 1 3 d S . .
N N 0.6667 0.3333 0.2589(5) 0.0401(9) Uani 1 3 d S . .
N1 N 0.6844(2) 0.47096(19) 0.5210(2) 0.0300(4) Uani 1 1 d . . .
N2 N 0.7888(2) 0.4567(2) 0.7467(2) 0.0322(5) Uani 1 1 d . . .
N3 N 0.8909(3) 0.6440(3) 0.7968(3) 0.0509(7) Uani 1 1 d . . .
H3B H 0.9198 0.7193 0.7905 0.061 Uiso 1 1 calc R . .
C1 C 0.6632(3) 0.4401(3) 0.2562(3) 0.0437(7) Uani 1 1 d . . .
H1A H 0.6140 0.4368 0.1748 0.052 Uiso 1 1 calc R . .
H1B H 0.7425 0.5049 0.2376 0.052 Uiso 1 1 calc R . .
C2 C 0.6171(3) 0.4681(3) 0.3938(3) 0.0396(6) Uani 1 1 d . . .
H2A H 0.6217 0.5441 0.3828 0.047 Uiso 1 1 calc R . .
H2B H 0.5348 0.4087 0.4077 0.047 Uiso 1 1 calc R . .
C3 C 0.7558(3) 0.5713(2) 0.5779(3) 0.0384(6) Uani 1 1 d . . .
H3A H 0.7679 0.6426 0.5403 0.046 Uiso 1 1 calc R . .
C4 C 0.8149(3) 0.5634(2) 0.7042(3) 0.0371(6) Uani 1 1 d . . .
C5 C 0.8510(3) 0.4711(3) 0.8700(3) 0.0429(7) Uani 1 1 d . . .
H5A H 0.8500 0.4104 0.9243 0.051 Uiso 1 1 calc R . .
C6 C 0.9145(3) 0.5868(4) 0.9024(4) 0.0548(9) Uani 1 1 d . . .
H6A H 0.9648 0.6207 0.9819 0.066 Uiso 1 1 calc R . .
Na1 Na 1.0000 1.0000 1.0000 0.0392(6) Uani 1 6 d S . .
Na2 Na 1.0000 1.0000 0.5000 0.0389(6) Uani 1 6 d S . .
F1A F 0.8263(3) 0.8841(4) 0.8824(3) 0.135(3) Uani 0.724(4) 1 d PD A 1
F3A F 0.7373(3) 0.9018(3) 0.6856(5) 0.129(3) Uani 0.724(4) 1 d PD A 1
F2A F 0.8726(3) 0.8477(3) 0.6628(4) 0.0760(12) Uani 0.724(4) 1 d PD A 1
F4A F 0.6979(3) 0.7241(2) 0.7602(4) 0.0806(9) Uani 0.724(4) 1 d PD A 1
F1B F 0.8736(5) 0.8553(9) 0.8367(8) 0.135(3) Uani 0.276(4) 1 d PD A 2
F2B F 0.8225(7) 0.8646(7) 0.6080(4) 0.0760(12) Uani 0.276(4) 1 d PD A 2
F3B F 0.7422(9) 0.9115(7) 0.7910(10) 0.129(3) Uani 0.276(4) 1 d PD A 2
F4B F 0.6948(6) 0.7249(3) 0.7565(9) 0.0806(9) Uani 0.276(4) 1 d PD A 2
B B 0.78337(16) 0.83922(15) 0.7480(2) 0.0439(8) Uani 1 1 d D . .


_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 N2 1.958(2) 2_655 ?
Fe N2 1.958(2) . ?
Fe N2 1.958(2) 3_665 ?
Fe N1 1.977(2) 2_655 ?
Fe N1 1.977(2) . ?
Fe N1 1.977(2) 3_665 ?
N C1 1.434(3) . ?
N C1 1.434(3) 2_655 ?
N C1 1.434(3) 3_665 ?
N1 C3 1.292(4) . ?
N1 C2 1.462(3) . ?
N2 C4 1.330(4) . ?
N2 C5 1.362(3) . ?
N3 C4 1.343(4) . ?
N3 C6 1.363(5) . ?
N3 H3B 0.8700 . ?
C1 C2 1.533(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.437(4) . ?
C3 H3A 0.9400 . ?
C5 C6 1.359(5) . ?
C5 H5A 0.9400 . ?
C6 H6A 0.9400 . ?
Na1 F1A 2.296(3) 3_675 ?
Na1 F1A 2.296(3) . ?
Na1 F1A 2.296(3) 4_777 ?
Na1 F1A 2.296(3) 6_657 ?
Na1 F1A 2.296(3) 5_567 ?
Na1 F1A 2.296(3) 2_765 ?
Na1 F1B 2.350(7) 3_675 ?
Na1 F1B 2.350(7) . ?
Na1 F1B 2.350(7) 5_567 ?
Na1 F1B 2.350(7) 4_777 ?
Na1 F1B 2.350(7) 2_765 ?
Na1 F1B 2.350(7) 6_657 ?
Na2 F2B 2.343(6) 5_566 ?
Na2 F2B 2.343(6) 3_675 ?
Na2 F2B 2.343(6) 2_765 ?
Na2 F2B 2.343(6) 6_656 ?
Na2 F2B 2.343(6) . ?
Na2 F2B 2.343(6) 4_776 ?
Na2 F2A 2.398(3) 3_675 ?
Na2 F2A 2.398(3) 5_566 ?
Na2 F2A 2.398(3) 4_776 ?
Na2 F2A 2.398(3) . ?
Na2 F2A 2.399(3) 2_765 ?
Na2 F2A 2.399(3) 6_656 ?
F1A B 1.3716(18) . ?
F3A B 1.3730(18) . ?
F2A B 1.3745(18) . ?
F4A B 1.3711(18) . ?
F1B B 1.3726(18) . ?
F2B B 1.3716(18) . ?
F3B B 1.3720(18) . ?
F4B B 1.3736(18) . ?

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
N2 Fe N2 91.61(9) 2_655 . ?
N2 Fe N2 91.61(9) 2_655 3_665 ?
N2 Fe N2 91.61(9) . 3_665 ?
N2 Fe N1 81.15(9) 2_655 2_655 ?
N2 Fe N1 172.59(9) . 2_655 ?
N2 Fe N1 90.21(9) 3_665 2_655 ?
N2 Fe N1 90.21(9) 2_655 . ?
N2 Fe N1 81.15(9) . . ?
N2 Fe N1 172.59(10) 3_665 . ?
N1 Fe N1 97.17(8) 2_655 . ?
N2 Fe N1 172.58(10) 2_655 3_665 ?
N2 Fe N1 90.21(9) . 3_665 ?
N2 Fe N1 81.15(9) 3_665 3_665 ?
N1 Fe N1 97.17(8) 2_655 3_665 ?
N1 Fe N1 97.17(8) . 3_665 ?
C1 N C1 119.973(13) . 2_655 ?
C1 N C1 119.970(14) . 3_665 ?
C1 N C1 119.967(13) 2_655 3_665 ?
C3 N1 C2 118.4(2) . . ?
C3 N1 Fe 115.37(19) . . ?
C2 N1 Fe 125.95(19) . . ?
C4 N2 C5 106.3(2) . . ?
C4 N2 Fe 112.61(18) . . ?
C5 N2 Fe 140.7(2) . . ?
C4 N3 C6 107.8(3) . . ?
C4 N3 H3B 126.1 . . ?
C6 N3 H3B 126.1 . . ?
N C1 C2 115.7(3) . . ?
N C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
N C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
N1 C2 C1 111.5(2) . . ?
N1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 113.6(2) . . ?
N1 C3 H3A 123.2 . . ?
C4 C3 H3A 123.2 . . ?
N2 C4 N3 110.2(3) . . ?
N2 C4 C3 117.0(2) . . ?
N3 C4 C3 132.7(3) . . ?
C6 C5 N2 109.3(3) . . ?
C6 C5 H5A 125.3 . . ?
N2 C5 H5A 125.3 . . ?
C5 C6 N3 106.3(3) . . ?
C5 C6 H6A 126.8 . . ?
N3 C6 H6A 126.8 . . ?
F1A Na1 F1A 99.41(10) 3_675 . ?
F1A Na1 F1A 80.59(10) 3_675 4_777 ?
F1A Na1 F1A 180.00(12) . 4_777 ?
F1A Na1 F1A 179.998(1) 3_675 6_657 ?
F1A Na1 F1A 80.60(11) . 6_657 ?
F1A Na1 F1A 99.40(10) 4_777 6_657 ?
F1A Na1 F1A 80.60(10) 3_675 5_567 ?
F1A Na1 F1A 80.60(10) . 5_567 ?
F1A Na1 F1A 99.40(10) 4_777 5_567 ?
F1A Na1 F1A 99.40(10) 6_657 5_567 ?
F1A Na1 F1A 99.40(11) 3_675 2_765 ?
F1A Na1 F1A 99.40(10) . 2_765 ?
F1A Na1 F1A 80.60(10) 4_777 2_765 ?
F1A Na1 F1A 80.59(10) 6_657 2_765 ?
F1A Na1 F1A 179.998(1) 5_567 2_765 ?
F1A Na1 F1B 24.16(18) 3_675 3_675 ?
F1A Na1 F1B 75.29(19) . 3_675 ?
F1A Na1 F1B 104.71(19) 4_777 3_675 ?
F1A Na1 F1B 155.84(18) 6_657 3_675 ?
F1A Na1 F1B 75.3(2) 5_567 3_675 ?
F1A Na1 F1B 104.7(2) 2_765 3_675 ?
F1A Na1 F1B 104.7(2) 3_675 . ?
F1A Na1 F1B 24.16(18) . . ?
F1A Na1 F1B 155.84(18) 4_777 . ?
F1A Na1 F1B 75.3(2) 6_657 . ?
F1A Na1 F1B 104.71(19) 5_567 . ?
F1A Na1 F1B 75.29(19) 2_765 . ?
F1B Na1 F1B 83.1(3) 3_675 . ?
F1A Na1 F1B 104.71(19) 3_675 5_567 ?
F1A Na1 F1B 75.3(2) . 5_567 ?
F1A Na1 F1B 104.7(2) 4_777 5_567 ?
F1A Na1 F1B 75.29(19) 6_657 5_567 ?
F1A Na1 F1B 24.16(18) 5_567 5_567 ?
F1A Na1 F1B 155.83(18) 2_765 5_567 ?
F1B Na1 F1B 96.9(3) 3_675 5_567 ?
F1B Na1 F1B 96.9(3) . 5_567 ?
F1A Na1 F1B 75.3(2) 3_675 4_777 ?
F1A Na1 F1B 155.84(18) . 4_777 ?
F1A Na1 F1B 24.16(18) 4_777 4_777 ?
F1A Na1 F1B 104.7(2) 6_657 4_777 ?
F1A Na1 F1B 75.29(19) 5_567 4_777 ?
F1A Na1 F1B 104.71(19) 2_765 4_777 ?
F1B Na1 F1B 96.9(3) 3_675 4_777 ?
F1B Na1 F1B 180.0(3) . 4_777 ?
F1B Na1 F1B 83.1(3) 5_567 4_777 ?
F1A Na1 F1B 75.29(19) 3_675 2_765 ?
F1A Na1 F1B 104.7(2) . 2_765 ?
F1A Na1 F1B 75.3(2) 4_777 2_765 ?
F1A Na1 F1B 104.71(19) 6_657 2_765 ?
F1A Na1 F1B 155.84(18) 5_567 2_765 ?
F1A Na1 F1B 24.16(18) 2_765 2_765 ?
F1B Na1 F1B 83.1(3) 3_675 2_765 ?
F1B Na1 F1B 83.1(3) . 2_765 ?
F1B Na1 F1B 179.998(2) 5_567 2_765 ?
F1B Na1 F1B 96.9(3) 4_777 2_765 ?
F1A Na1 F1B 155.84(18) 3_675 6_657 ?
F1A Na1 F1B 104.71(19) . 6_657 ?
F1A Na1 F1B 75.29(19) 4_777 6_657 ?
F1A Na1 F1B 24.16(18) 6_657 6_657 ?
F1A Na1 F1B 104.7(2) 5_567 6_657 ?
F1A Na1 F1B 75.3(2) 2_765 6_657 ?
F1B Na1 F1B 179.999(2) 3_675 6_657 ?
F1B Na1 F1B 96.9(3) . 6_657 ?
F1B Na1 F1B 83.1(3) 5_567 6_657 ?
F1B Na1 F1B 83.1(3) 4_777 6_657 ?
F1B Na1 F1B 96.9(3) 2_765 6_657 ?
F2B Na2 F2B 76.85(19) 5_566 3_675 ?
F2B Na2 F2B 179.999(2) 5_566 2_765 ?
F2B Na2 F2B 103.15(19) 3_675 2_765 ?
F2B Na2 F2B 103.15(19) 5_566 6_656 ?
F2B Na2 F2B 179.999(1) 3_675 6_656 ?
F2B Na2 F2B 76.85(19) 2_765 6_656 ?
F2B Na2 F2B 76.85(19) 5_566 . ?
F2B Na2 F2B 103.15(19) 3_675 . ?
F2B Na2 F2B 103.15(19) 2_765 . ?
F2B Na2 F2B 76.85(19) 6_656 . ?
F2B Na2 F2B 103.15(19) 5_566 4_776 ?
F2B Na2 F2B 76.85(19) 3_675 4_776 ?
F2B Na2 F2B 76.85(19) 2_765 4_776 ?
F2B Na2 F2B 103.15(19) 6_656 4_776 ?
F2B Na2 F2B 180.0 . 4_776 ?
F2B Na2 F2A 73.3(2) 5_566 3_675 ?
F2B Na2 F2A 22.92(18) 3_675 3_675 ?
F2B Na2 F2A 106.7(2) 2_765 3_675 ?
F2B Na2 F2A 157.08(18) 6_656 3_675 ?
F2B Na2 F2A 80.32(19) . 3_675 ?
F2B Na2 F2A 99.68(19) 4_776 3_675 ?
F2B Na2 F2A 22.92(18) 5_566 5_566 ?
F2B Na2 F2A 99.68(19) 3_675 5_566 ?
F2B Na2 F2A 157.07(18) 2_765 5_566 ?
F2B Na2 F2A 80.32(19) 6_656 5_566 ?
F2B Na2 F2A 73.3(2) . 5_566 ?
F2B Na2 F2A 106.7(2) 4_776 5_566 ?
F2A Na2 F2A 95.20(14) 3_675 5_566 ?
F2B Na2 F2A 80.32(19) 5_566 4_776 ?
F2B Na2 F2A 73.3(2) 3_675 4_776 ?
F2B Na2 F2A 99.68(19) 2_765 4_776 ?
F2B Na2 F2A 106.7(2) 6_656 4_776 ?
F2B Na2 F2A 157.08(18) . 4_776 ?
F2B Na2 F2A 22.93(18) 4_776 4_776 ?
F2A Na2 F2A 95.20(14) 3_675 4_776 ?
F2A Na2 F2A 84.80(14) 5_566 4_776 ?
F2B Na2 F2A 99.68(19) 5_566 . ?
F2B Na2 F2A 106.7(2) 3_675 . ?
F2B Na2 F2A 80.32(19) 2_765 . ?
F2B Na2 F2A 73.3(2) 6_656 . ?
F2B Na2 F2A 22.92(18) . . ?
F2B Na2 F2A 157.07(18) 4_776 . ?
F2A Na2 F2A 84.80(14) 3_675 . ?
F2A Na2 F2A 95.20(14) 5_566 . ?
F2A Na2 F2A 179.999(1) 4_776 . ?
F2B Na2 F2A 157.08(18) 5_566 2_765 ?
F2B Na2 F2A 80.32(19) 3_675 2_765 ?
F2B Na2 F2A 22.92(18) 2_765 2_765 ?
F2B Na2 F2A 99.68(19) 6_656 2_765 ?
F2B Na2 F2A 106.7(2) . 2_765 ?
F2B Na2 F2A 73.3(2) 4_776 2_765 ?
F2A Na2 F2A 84.80(14) 3_675 2_765 ?
F2A Na2 F2A 179.998(1) 5_566 2_765 ?
F2A Na2 F2A 95.20(14) 4_776 2_765 ?
F2A Na2 F2A 84.80(14) . 2_765 ?
F2B Na2 F2A 106.7(2) 5_566 6_656 ?
F2B Na2 F2A 157.08(18) 3_675 6_656 ?
F2B Na2 F2A 73.3(2) 2_765 6_656 ?
F2B Na2 F2A 22.92(18) 6_656 6_656 ?
F2B Na2 F2A 99.68(19) . 6_656 ?
F2B Na2 F2A 80.32(19) 4_776 6_656 ?
F2A Na2 F2A 179.998(1) 3_675 6_656 ?
F2A Na2 F2A 84.80(14) 5_566 6_656 ?
F2A Na2 F2A 84.80(14) 4_776 6_656 ?
F2A Na2 F2A 95.20(14) . 6_656 ?
F2A Na2 F2A 95.20(14) 2_765 6_656 ?
B F1A Na1 140.9(2) . . ?
B F2A Na2 129.9(2) . . ?
B F1B Na1 135.9(6) . . ?
B F2B Na2 134.4(5) . . ?
F4A B F2B 110.5(4) . . ?
F4A B F1A 109.68(9) . . ?
F2B B F1A 136.5(4) . . ?
F4A B F3B 110.8(5) . . ?
F2B B F3B 109.60(9) . . ?
F1A B F3B 70.1(4) . . ?
F4A B F1B 107.0(5) . . ?
F2B B F1B 109.52(9) . . ?
F1A B F1B 41.6(4) . . ?
F3B B F1B 109.49(9) . . ?
F4A B F3A 109.55(9) . . ?
F2B B F3A 71.5(3) . . ?
F1A B F3A 109.44(9) . . ?
F3B B F3A 41.9(4) . . ?
F1B B F3A 140.2(5) . . ?
F4A B F4B 2.4(5) . . ?
F2B B F4B 109.44(9) . . ?
F1A B F4B 111.3(4) . . ?
F3B B F4B 109.39(9) . . ?
F1B B F4B 109.39(9) . . ?
F3A B F4B 107.2(5) . . ?
F4A B F2A 109.55(9) . . ?
F2B B F2A 40.2(3) . . ?
F1A B F2A 109.37(9) . . ?
F3B B F2A 136.9(4) . . ?
F1B B F2A 71.8(3) . . ?
F3A B F2A 109.23(9) . . ?
F4B B F2A 110.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe N1 C3 87.2(2) 2_655 . . . ?
N2 Fe N1 C3 -4.4(2) . . . . ?
N2 Fe N1 C3 -17.0(8) 3_665 . . . ?
N1 Fe N1 C3 168.3(2) 2_655 . . . ?
N1 Fe N1 C3 -93.5(3) 3_665 . . . ?
N2 Fe N1 C2 -87.0(2) 2_655 . . . ?
N2 Fe N1 C2 -178.6(2) . . . . ?
N2 Fe N1 C2 168.8(6) 3_665 . . . ?
N1 Fe N1 C2 -5.9(2) 2_655 . . . ?
N1 Fe N1 C2 92.33(18) 3_665 . . . ?
N2 Fe N2 C4 -86.2(2) 2_655 . . . ?
N2 Fe N2 C4 -177.8(2) 3_665 . . . ?
N1 Fe N2 C4 -73.7(7) 2_655 . . . ?
N1 Fe N2 C4 3.80(19) . . . . ?
N1 Fe N2 C4 101.0(2) 3_665 . . . ?
N2 Fe N2 C5 85.5(3) 2_655 . . . ?
N2 Fe N2 C5 -6.1(3) 3_665 . . . ?
N1 Fe N2 C5 98.0(8) 2_655 . . . ?
N1 Fe N2 C5 175.5(3) . . . . ?
N1 Fe N2 C5 -87.3(3) 3_665 . . . ?
C1 N C1 C2 70.2(5) 2_655 . . . ?
C1 N C1 C2 -113.3(4) 3_665 . . . ?
C3 N1 C2 C1 106.8(3) . . . . ?
Fe N1 C2 C1 -79.2(3) . . . . ?
N C1 C2 N1 56.4(4) . . . . ?
C2 N1 C3 C4 178.6(2) . . . . ?
Fe N1 C3 C4 3.9(3) . . . . ?
C5 N2 C4 N3 -0.2(3) . . . . ?
Fe N2 C4 N3 174.3(2) . . . . ?
C5 N2 C4 C3 -177.4(3) . . . . ?
Fe N2 C4 C3 -2.9(3) . . . . ?
C6 N3 C4 N2 0.2(4) . . . . ?
C6 N3 C4 C3 176.8(3) . . . . ?
N1 C3 C4 N2 -0.6(4) . . . . ?
N1 C3 C4 N3 -177.1(3) . . . . ?
C4 N2 C5 C6 0.2(4) . . . . ?
Fe N2 C5 C6 -171.8(3) . . . . ?
N2 C5 C6 N3 -0.1(4) . . . . ?
C4 N3 C6 C5 0.0(4) . . . . ?
F1A Na1 F1A B 64.6(4) 3_675 . . . ?
F1A Na1 F1A B -172(27) 4_777 . . . ?
F1A Na1 F1A B -115.4(4) 6_657 . . . ?
F1A Na1 F1A B 143.4(4) 5_567 . . . ?
F1A Na1 F1A B -36.6(4) 2_765 . . . ?
F1B Na1 F1A B 66.2(5) 3_675 . . . ?
F1B Na1 F1A B -40.3(5) . . . . ?
F1B Na1 F1A B 167.5(4) 5_567 . . . ?
F1B Na1 F1A B 139.7(5) 4_777 . . . ?
F1B Na1 F1A B -12.5(4) 2_765 . . . ?
F1B Na1 F1A B -113.8(5) 6_657 . . . ?
F2B Na2 F2A B -41.3(3) 5_566 . . . ?
F2B Na2 F2A B 37.7(3) 3_675 . . . ?
F2B Na2 F2A B 138.7(3) 2_765 . . . ?
F2B Na2 F2A B -142.3(3) 6_656 . . . ?
F2B Na2 F2A B -46.6(4) . . . . ?
F2B Na2 F2A B 133.4(4) 4_776 . . . ?
F2A Na2 F2A B 30.8(3) 3_675 . . . ?
F2A Na2 F2A B -64.0(2) 5_566 . . . ?
F2A Na2 F2A B -115(5) 4_776 . . . ?
F2A Na2 F2A B 116.0(2) 2_765 . . . ?
F2A Na2 F2A B -149.2(3) 6_656 . . . ?
F1A Na1 F1B B -44.4(7) 3_675 . . . ?
F1A Na1 F1B B 35.8(4) . . . . ?
F1A Na1 F1B B -144.2(4) 4_777 . . . ?
F1A Na1 F1B B 135.6(7) 6_657 . . . ?
F1A Na1 F1B B 39.6(8) 5_567 . . . ?
F1A Na1 F1B B -140.4(8) 2_765 . . . ?
F1B Na1 F1B B -33.3(9) 3_675 . . . ?
F1B Na1 F1B B 62.9(6) 5_567 . . . ?
F1B Na1 F1B B 174(3) 4_777 . . . ?
F1B Na1 F1B B -117.1(6) 2_765 . . . ?
F1B Na1 F1B B 146.7(9) 6_657 . . . ?
F2B Na2 F2B B -123.1(6) 5_566 . . . ?
F2B Na2 F2B B -50.3(7) 3_675 . . . ?
F2B Na2 F2B B 56.9(6) 2_765 . . . ?
F2B Na2 F2B B 129.7(7) 6_656 . . . ?
F2B Na2 F2B B 76(2) 4_776 . . . ?
F2A Na2 F2B B -48.1(7) 3_675 . . . ?
F2A Na2 F2B B -146.6(7) 5_566 . . . ?
F2A Na2 F2B B -128.5(5) 4_776 . . . ?
F2A Na2 F2B B 51.5(5) . . . . ?
F2A Na2 F2B B 33.4(7) 2_765 . . . ?
F2A Na2 F2B B 131.9(7) 6_656 . . . ?
Na2 F2B B F4A -151.9(5) . . . . ?
Na2 F2B B F1A 4.5(10) . . . . ?
Na2 F2B B F3B 85.8(8) . . . . ?
Na2 F2B B F1B -34.3(8) . . . . ?
Na2 F2B B F3A 103.5(7) . . . . ?
Na2 F2B B F4B -154.2(8) . . . . ?
Na2 F2B B F2A -55.5(6) . . . . ?
Na1 F1A B F4A 136.8(4) . . . . ?
Na1 F1A B F2B -19.7(7) . . . . ?
Na1 F1A B F3B -117.5(6) . . . . ?
Na1 F1A B F1B 43.1(7) . . . . ?
Na1 F1A B F3A -103.0(4) . . . . ?
Na1 F1A B F4B 138.7(6) . . . . ?
Na1 F1A B F2A 16.6(4) . . . . ?
Na1 F1B B F4A -137.9(6) . . . . ?
Na1 F1B B F2B 102.3(7) . . . . ?
Na1 F1B B F1A -37.2(5) . . . . ?
Na1 F1B B F3B -17.9(8) . . . . ?
Na1 F1B B F3A 18.1(10) . . . . ?
Na1 F1B B F4B -137.7(7) . . . . ?
Na1 F1B B F2A 116.5(8) . . . . ?
Na2 F2A B F4A 147.5(3) . . . . ?
Na2 F2A B F2B 48.5(6) . . . . ?
Na2 F2A B F1A -92.3(3) . . . . ?
Na2 F2A B F3B -11.1(6) . . . . ?
Na2 F2A B F1B -110.5(5) . . . . ?
Na2 F2A B F3A 27.5(3) . . . . ?
Na2 F2A B F4B 145.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3B F3B 0.87 1.96 2.540(6) 122.8 2_765
N3 H3B F1B 0.87 2.21 2.933(11) 140.7 .
N3 H3B F3A 0.87 2.29 2.832(5) 120.8 2_765
N3 H3B F2A 0.87 2.39 3.077(5) 136.2 .
C3 H3A F3A 0.94 2.37 3.089(5) 133.3 6_656
C3 H3A F2A 0.94 2.60 3.268(4) 128.1 .
C3 H3A F4B 0.94 2.68 3.020(9) 102.4 .
C3 H3A F2B 0.94 2.72 3.526(9) 144.6 .
C3 H3A F2B 0.94 2.80 3.497(9) 131.4 6_656

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.112

#===END

data_ams14d
_database_code_depnum_ccdc_archive 'CCDC 661173'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C18 H24 Fe N10, B3 F12 K'
;
_chemical_formula_sum            'C18 H24 B3 F12 Fe K N10'
_chemical_formula_weight         735.85

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'
N N 0.0061 0.0033 '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'
K K 0.2009 0.2494 '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           hexagonal
_symmetry_space_group_name_H-M   'P -3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   13.2465(4)
_cell_length_b                   13.2465(4)
_cell_length_c                   9.1812(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1395.19(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    2114
_cell_measurement_theta_min      4.6814
_cell_measurement_theta_max      32.4624

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      203(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_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <2%
_diffrn_reflns_number            2894
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1190
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.70
_diffrn_reflns_theta_max         32.51
_reflns_number_total             2894
_reflns_number_gt                1560
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0320P)²] where P=(Fo²+2Fc²)/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         2894
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_restrained_S_all      0.849
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Fe Fe 0.6667 0.3333 0.63584(4) 0.01869(11) Uani 1 3 d S . .
N N 0.6667 0.3333 0.2685(2) 0.0346(6) Uani 1 3 d S . .
N1 N 0.68251(12) 0.46973(11) 0.52978(13) 0.0240(3) Uani 1 1 d . . .
N2 N 0.78811(11) 0.45640(11) 0.75462(13) 0.0214(3) Uani 1 1 d . . .
N3 N 0.88978(13) 0.64259(13) 0.80557(15) 0.0355(4) Uani 1 1 d . . .
H3B H 0.9176 0.7167 0.8001 0.043 Uiso 1 1 calc R . .
C1 C 0.66153(18) 0.43845(17) 0.26343(17) 0.0399(5) Uani 1 1 d . . .
H1A H 0.6122 0.4334 0.1824 0.048 Uiso 1 1 calc R . .
H1B H 0.7392 0.5028 0.2438 0.048 Uiso 1 1 calc R . .
C2 C 0.61554(16) 0.46661(16) 0.40146(16) 0.0335(4) Uani 1 1 d . . .
H2A H 0.6201 0.5416 0.3901 0.040 Uiso 1 1 calc R . .
H2B H 0.5343 0.4081 0.4153 0.040 Uiso 1 1 calc R . .
C3 C 0.75193(15) 0.56931(15) 0.58789(16) 0.0289(4) Uani 1 1 d . . .
H3A H 0.7620 0.6393 0.5517 0.035 Uiso 1 1 calc R . .
C4 C 0.81238(14) 0.56222(13) 0.71388(17) 0.0257(4) Uani 1 1 d . . .
C5 C 0.85344(15) 0.47096(15) 0.87608(17) 0.0299(4) Uani 1 1 d . . .
H5A H 0.8547 0.4115 0.9284 0.036 Uiso 1 1 calc R . .
C6 C 0.91616(17) 0.58607(16) 0.90815(19) 0.0387(5) Uani 1 1 d . . .
H6A H 0.9675 0.6198 0.9857 0.046 Uiso 1 1 calc R . .
K1 K 1.0000 1.0000 1.0000 0.0287(2) Uani 1 6 d S . .
K2 K 1.0000 1.0000 0.5000 0.0320(2) Uani 1 6 d S . .
F1 F 0.76774(9) 0.89910(9) 0.88312(11) 0.0446(3) Uani 1 1 d . . .
F2 F 0.76912(10) 0.91005(10) 0.63813(11) 0.0521(3) Uani 1 1 d . . .
F3 F 0.88130(9) 0.85192(9) 0.75142(12) 0.0454(3) Uani 1 1 d . . .
F4 F 0.68471(9) 0.73255(9) 0.74956(13) 0.0534(3) Uani 1 1 d . . .
B B 0.77325(18) 0.84672(18) 0.7553(2) 0.0303(5) Uani 1 1 d . . .


_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 N2 1.9525(13) 3_665 ?
Fe N2 1.9525(13) . ?
Fe N2 1.9525(13) 2_655 ?
Fe N1 1.9692(13) 3_665 ?
Fe N1 1.9692(13) 2_655 ?
Fe N1 1.9692(13) . ?
Fe N 3.372(2) . ?
N C1 1.4285(19) 3_665 ?
N C1 1.4285(19) 2_655 ?
N C1 1.4285(19) . ?
N1 C3 1.287(2) . ?
N1 C2 1.4629(19) . ?
N2 C4 1.3258(19) . ?
N2 C5 1.365(2) . ?
N3 C4 1.342(2) . ?
N3 C6 1.353(2) . ?
N3 H3B 0.8600 . ?
C1 C2 1.531(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.436(2) . ?
C3 H3A 0.9300 . ?
C5 C6 1.355(2) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
K1 F1 2.8795(11) 4_777 ?
K1 F1 2.8795(11) . ?
K1 F1 2.8795(11) 6_657 ?
K1 F1 2.8795(11) 2_765 ?
K1 F1 2.8795(11) 3_675 ?
K1 F1 2.8795(11) 5_567 ?
K1 F3 2.9060(11) . ?
K1 F3 2.9060(11) 4_777 ?
K1 F3 2.9060(11) 6_657 ?
K1 F3 2.9060(11) 2_765 ?
K1 F3 2.9060(11) 3_675 ?
K1 F3 2.9060(11) 5_567 ?
K2 F3 2.9264(11) 2_765 ?
K2 F3 2.9264(11) 6_656 ?
K2 F3 2.9264(11) 5_566 ?
K2 F3 2.9264(11) 3_675 ?
K2 F3 2.9264(11) . ?
K2 F3 2.9264(11) 4_776 ?
K2 F2 2.9560(12) 3_675 ?
K2 F2 2.9560(12) 6_656 ?
K2 F2 2.9560(12) 4_776 ?
K2 F2 2.9560(12) . ?
K2 F2 2.9560(12) 2_765 ?
K2 F2 2.9560(12) 5_566 ?
F1 B 1.384(2) . ?
F2 B 1.382(2) . ?
F3 B 1.399(2) . ?
F4 B 1.375(2) . ?

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
N2 Fe N2 91.84(5) 3_665 . ?
N2 Fe N2 91.84(5) 3_665 2_655 ?
N2 Fe N2 91.84(5) . 2_655 ?
N2 Fe N1 81.07(5) 3_665 3_665 ?
N2 Fe N1 89.52(5) . 3_665 ?
N2 Fe N1 172.82(5) 2_655 3_665 ?
N2 Fe N1 89.52(5) 3_665 2_655 ?
N2 Fe N1 172.82(5) . 2_655 ?
N2 Fe N1 81.07(5) 2_655 2_655 ?
N1 Fe N1 97.65(5) 3_665 2_655 ?
N2 Fe N1 172.82(5) 3_665 . ?
N2 Fe N1 81.07(5) . . ?
N2 Fe N1 89.52(5) 2_655 . ?
N1 Fe N1 97.65(5) 3_665 . ?
N1 Fe N1 97.65(5) 2_655 . ?
N2 Fe N 123.95(4) 3_665 . ?
N2 Fe N 123.95(4) . . ?
N2 Fe N 123.95(4) 2_655 . ?
N1 Fe N 60.36(4) 3_665 . ?
N1 Fe N 60.36(4) 2_655 . ?
N1 Fe N 60.36(4) . . ?
C1 N C1 119.894(13) 3_665 2_655 ?
C1 N C1 119.894(13) 3_665 . ?
C1 N C1 119.894(13) 2_655 . ?
C1 N Fe 91.88(11) 3_665 . ?
C1 N Fe 91.88(11) 2_655 . ?
C1 N Fe 91.88(11) . . ?
C3 N1 C2 118.37(14) . . ?
C3 N1 Fe 115.41(11) . . ?
C2 N1 Fe 125.97(11) . . ?
C4 N2 C5 106.24(13) . . ?
C4 N2 Fe 112.84(10) . . ?
C5 N2 Fe 140.70(11) . . ?
C4 N3 C6 107.69(14) . . ?
C4 N3 H3B 126.2 . . ?
C6 N3 H3B 126.2 . . ?
N C1 C2 115.41(16) . . ?
N C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
N C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
N1 C2 C1 111.34(14) . . ?
N1 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 113.75(15) . . ?
N1 C3 H3A 123.1 . . ?
C4 C3 H3A 123.1 . . ?
N2 C4 N3 110.30(14) . . ?
N2 C4 C3 116.61(14) . . ?
N3 C4 C3 133.07(15) . . ?
C6 C5 N2 108.99(16) . . ?
C6 C5 H5A 125.5 . . ?
N2 C5 H5A 125.5 . . ?
N3 C6 C5 106.78(15) . . ?
N3 C6 H6A 126.6 . . ?
C5 C6 H6A 126.6 . . ?
F1 K1 F1 180.0 4_777 . ?
F1 K1 F1 106.96(2) 4_777 6_657 ?
F1 K1 F1 73.04(2) . 6_657 ?
F1 K1 F1 73.04(2) 4_777 2_765 ?
F1 K1 F1 106.96(2) . 2_765 ?
F1 K1 F1 73.04(2) 6_657 2_765 ?
F1 K1 F1 73.04(2) 4_777 3_675 ?
F1 K1 F1 106.96(2) . 3_675 ?
F1 K1 F1 180.0 6_657 3_675 ?
F1 K1 F1 106.96(2) 2_765 3_675 ?
F1 K1 F1 106.96(2) 4_777 5_567 ?
F1 K1 F1 73.04(2) . 5_567 ?
F1 K1 F1 106.96(2) 6_657 5_567 ?
F1 K1 F1 180.0 2_765 5_567 ?
F1 K1 F1 73.04(2) 3_675 5_567 ?
F1 K1 F3 134.26(3) 4_777 . ?
F1 K1 F3 45.74(3) . . ?
F1 K1 F3 74.78(3) 6_657 . ?
F1 K1 F3 63.73(3) 2_765 . ?
F1 K1 F3 105.22(3) 3_675 . ?
F1 K1 F3 116.27(3) 5_567 . ?
F1 K1 F3 45.74(3) 4_777 4_777 ?
F1 K1 F3 134.26(3) . 4_777 ?
F1 K1 F3 105.22(3) 6_657 4_777 ?
F1 K1 F3 116.27(3) 2_765 4_777 ?
F1 K1 F3 74.78(3) 3_675 4_777 ?
F1 K1 F3 63.73(3) 5_567 4_777 ?
F3 K1 F3 180.0 . 4_777 ?
F1 K1 F3 63.73(3) 4_777 6_657 ?
F1 K1 F3 116.27(3) . 6_657 ?
F1 K1 F3 45.74(3) 6_657 6_657 ?
F1 K1 F3 74.78(3) 2_765 6_657 ?
F1 K1 F3 134.26(3) 3_675 6_657 ?
F1 K1 F3 105.22(3) 5_567 6_657 ?
F3 K1 F3 115.17(3) . 6_657 ?
F3 K1 F3 64.83(3) 4_777 6_657 ?
F1 K1 F3 74.78(3) 4_777 2_765 ?
F1 K1 F3 105.22(3) . 2_765 ?
F1 K1 F3 116.27(3) 6_657 2_765 ?
F1 K1 F3 45.74(3) 2_765 2_765 ?
F1 K1 F3 63.73(3) 3_675 2_765 ?
F1 K1 F3 134.26(3) 5_567 2_765 ?
F3 K1 F3 64.83(3) . 2_765 ?
F3 K1 F3 115.17(4) 4_777 2_765 ?
F3 K1 F3 115.17(3) 6_657 2_765 ?
F1 K1 F3 116.27(3) 4_777 3_675 ?
F1 K1 F3 63.73(3) . 3_675 ?
F1 K1 F3 134.26(3) 6_657 3_675 ?
F1 K1 F3 105.22(3) 2_765 3_675 ?
F1 K1 F3 45.74(3) 3_675 3_675 ?
F1 K1 F3 74.78(3) 5_567 3_675 ?
F3 K1 F3 64.83(3) . 3_675 ?
F3 K1 F3 115.17(3) 4_777 3_675 ?
F3 K1 F3 180.0 6_657 3_675 ?
F3 K1 F3 64.83(3) 2_765 3_675 ?
F1 K1 F3 105.22(3) 4_777 5_567 ?
F1 K1 F3 74.78(3) . 5_567 ?
F1 K1 F3 63.73(3) 6_657 5_567 ?
F1 K1 F3 134.26(3) 2_765 5_567 ?
F1 K1 F3 116.27(3) 3_675 5_567 ?
F1 K1 F3 45.74(3) 5_567 5_567 ?
F3 K1 F3 115.17(4) . 5_567 ?
F3 K1 F3 64.83(3) 4_777 5_567 ?
F3 K1 F3 64.83(3) 6_657 5_567 ?
F3 K1 F3 180.0 2_765 5_567 ?
F3 K1 F3 115.17(3) 3_675 5_567 ?
F3 K2 F3 115.67(3) 2_765 6_656 ?
F3 K2 F3 180.0 2_765 5_566 ?
F3 K2 F3 64.33(3) 6_656 5_566 ?
F3 K2 F3 64.33(3) 2_765 3_675 ?
F3 K2 F3 180.0 6_656 3_675 ?
F3 K2 F3 115.67(3) 5_566 3_675 ?
F3 K2 F3 64.33(3) 2_765 . ?
F3 K2 F3 115.67(3) 6_656 . ?
F3 K2 F3 115.67(3) 5_566 . ?
F3 K2 F3 64.33(3) 3_675 . ?
F3 K2 F3 115.67(3) 2_765 4_776 ?
F3 K2 F3 64.33(3) 6_656 4_776 ?
F3 K2 F3 64.33(3) 5_566 4_776 ?
F3 K2 F3 115.67(3) 3_675 4_776 ?
F3 K2 F3 180.00(5) . 4_776 ?
F3 K2 F2 59.30(3) 2_765 3_675 ?
F3 K2 F2 135.19(3) 6_656 3_675 ?
F3 K2 F2 120.70(3) 5_566 3_675 ?
F3 K2 F2 44.81(3) 3_675 3_675 ?
F3 K2 F2 101.82(3) . 3_675 ?
F3 K2 F2 78.18(3) 4_776 3_675 ?
F3 K2 F2 120.70(3) 2_765 6_656 ?
F3 K2 F2 44.81(3) 6_656 6_656 ?
F3 K2 F2 59.30(3) 5_566 6_656 ?
F3 K2 F2 135.19(3) 3_675 6_656 ?
F3 K2 F2 78.18(3) . 6_656 ?
F3 K2 F2 101.82(3) 4_776 6_656 ?
F2 K2 F2 180.0 3_675 6_656 ?
F3 K2 F2 78.18(3) 2_765 4_776 ?
F3 K2 F2 59.30(3) 6_656 4_776 ?
F3 K2 F2 101.82(3) 5_566 4_776 ?
F3 K2 F2 120.70(3) 3_675 4_776 ?
F3 K2 F2 135.19(3) . 4_776 ?
F3 K2 F2 44.81(3) 4_776 4_776 ?
F2 K2 F2 77.06(2) 3_675 4_776 ?
F2 K2 F2 102.94(2) 6_656 4_776 ?
F3 K2 F2 101.82(3) 2_765 . ?
F3 K2 F2 120.70(3) 6_656 . ?
F3 K2 F2 78.18(3) 5_566 . ?
F3 K2 F2 59.30(3) 3_675 . ?
F3 K2 F2 44.81(3) . . ?
F3 K2 F2 135.19(3) 4_776 . ?
F2 K2 F2 102.94(2) 3_675 . ?
F2 K2 F2 77.06(2) 6_656 . ?
F2 K2 F2 180.00(3) 4_776 . ?
F3 K2 F2 44.81(3) 2_765 2_765 ?
F3 K2 F2 78.18(3) 6_656 2_765 ?
F3 K2 F2 135.19(3) 5_566 2_765 ?
F3 K2 F2 101.82(3) 3_675 2_765 ?
F3 K2 F2 59.30(3) . 2_765 ?
F3 K2 F2 120.70(3) 4_776 2_765 ?
F2 K2 F2 102.94(2) 3_675 2_765 ?
F2 K2 F2 77.06(2) 6_656 2_765 ?
F2 K2 F2 77.06(2) 4_776 2_765 ?
F2 K2 F2 102.94(2) . 2_765 ?
F3 K2 F2 135.19(3) 2_765 5_566 ?
F3 K2 F2 101.82(3) 6_656 5_566 ?
F3 K2 F2 44.81(3) 5_566 5_566 ?
F3 K2 F2 78.18(3) 3_675 5_566 ?
F3 K2 F2 120.70(3) . 5_566 ?
F3 K2 F2 59.30(3) 4_776 5_566 ?
F2 K2 F2 77.06(2) 3_675 5_566 ?
F2 K2 F2 102.94(2) 6_656 5_566 ?
F2 K2 F2 102.94(2) 4_776 5_566 ?
F2 K2 F2 77.06(2) . 5_566 ?
F2 K2 F2 180.0 2_765 5_566 ?
B F1 K1 103.70(10) . . ?
B F2 K2 103.39(10) . . ?
B F3 K1 102.01(9) . . ?
B F3 K2 104.30(10) . . ?
K1 F3 K2 103.83(3) . . ?
F4 B F2 111.51(15) . . ?
F4 B F1 110.75(15) . . ?
F2 B F1 109.13(15) . . ?
F4 B F3 110.01(16) . . ?
F2 B F3 107.47(15) . . ?
F1 B F3 107.84(15) . . ?
F4 B K1 132.81(12) . . ?
F2 B K1 115.68(11) . . ?
F1 B K1 53.56(8) . . ?
F3 B K1 54.82(8) . . ?
F4 B K2 128.13(11) . . ?
F2 B K2 54.29(8) . . ?
F1 B K2 121.08(11) . . ?
F3 B K2 53.20(8) . . ?
K1 B K2 81.69(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe N C1 -61.71(9) 3_665 . . 3_665 ?
N2 Fe N C1 58.29(9) . . . 3_665 ?
N2 Fe N C1 178.29(9) 2_655 . . 3_665 ?
N1 Fe N C1 -8.46(9) 3_665 . . 3_665 ?
N1 Fe N C1 -128.46(9) 2_655 . . 3_665 ?
N1 Fe N C1 111.54(9) . . . 3_665 ?
N2 Fe N C1 58.29(9) 3_665 . . 2_655 ?
N2 Fe N C1 178.29(9) . . . 2_655 ?
N2 Fe N C1 -61.71(9) 2_655 . . 2_655 ?
N1 Fe N C1 111.54(9) 3_665 . . 2_655 ?
N1 Fe N C1 -8.46(9) 2_655 . . 2_655 ?
N1 Fe N C1 -128.46(9) . . . 2_655 ?
N2 Fe N C1 178.29(9) 3_665 . . . ?
N2 Fe N C1 -61.71(9) . . . . ?
N2 Fe N C1 58.29(9) 2_655 . . . ?
N1 Fe N C1 -128.46(9) 3_665 . . . ?
N1 Fe N C1 111.54(9) 2_655 . . . ?
N1 Fe N C1 -8.46(9) . . . . ?
N2 Fe N1 C3 -14.3(5) 3_665 . . . ?
N2 Fe N1 C3 -5.23(12) . . . . ?
N2 Fe N1 C3 86.70(12) 2_655 . . . ?
N1 Fe N1 C3 -93.54(14) 3_665 . . . ?
N1 Fe N1 C3 167.63(12) 2_655 . . . ?
N Fe N1 C3 -142.95(13) . . . . ?
N2 Fe N1 C2 171.6(4) 3_665 . . . ?
N2 Fe N1 C2 -179.33(13) . . . . ?
N2 Fe N1 C2 -87.39(13) 2_655 . . . ?
N1 Fe N1 C2 92.37(10) 3_665 . . . ?
N1 Fe N1 C2 -6.47(13) 2_655 . . . ?
N Fe N1 C2 42.95(11) . . . . ?
N2 Fe N2 C4 -176.69(11) 3_665 . . . ?
N2 Fe N2 C4 -84.80(13) 2_655 . . . ?
N1 Fe N2 C4 102.25(11) 3_665 . . . ?
N1 Fe N2 C4 -75.9(5) 2_655 . . . ?
N1 Fe N2 C4 4.43(11) . . . . ?
N Fe N2 C4 49.26(12) . . . . ?
N2 Fe N2 C5 -3.05(17) 3_665 . . . ?
N2 Fe N2 C5 88.85(14) 2_655 . . . ?
N1 Fe N2 C5 -84.10(17) 3_665 . . . ?
N1 Fe N2 C5 97.8(5) 2_655 . . . ?
N1 Fe N2 C5 178.08(17) . . . . ?
N Fe N2 C5 -137.10(15) . . . . ?
C1 N C1 C2 -114.4(2) 3_665 . . . ?
C1 N C1 C2 72.1(3) 2_655 . . . ?
Fe N C1 C2 -21.16(14) . . . . ?
C3 N1 C2 C1 107.94(17) . . . . ?
Fe N1 C2 C1 -78.13(17) . . . . ?
N C1 C2 N1 55.3(2) . . . . ?
C2 N1 C3 C4 179.41(14) . . . . ?
Fe N1 C3 C4 4.84(18) . . . . ?
C5 N2 C4 N3 -0.42(18) . . . . ?
Fe N2 C4 N3 175.40(11) . . . . ?
C5 N2 C4 C3 -179.07(14) . . . . ?
Fe N2 C4 C3 -3.25(18) . . . . ?
C6 N3 C4 N2 0.2(2) . . . . ?
C6 N3 C4 C3 178.57(18) . . . . ?
N1 C3 C4 N2 -1.0(2) . . . . ?
N1 C3 C4 N3 -179.30(17) . . . . ?
C4 N2 C5 C6 0.46(19) . . . . ?
Fe N2 C5 C6 -173.45(14) . . . . ?
C4 N3 C6 C5 0.1(2) . . . . ?
N2 C5 C6 N3 -0.3(2) . . . . ?
F1 K1 F1 B 130(100) 4_777 . . . ?
F1 K1 F1 B -90.28(9) 6_657 . . . ?
F1 K1 F1 B -24.60(10) 2_765 . . . ?
F1 K1 F1 B 89.72(9) 3_675 . . . ?
F1 K1 F1 B 155.40(10) 5_567 . . . ?
F3 K1 F1 B -5.21(10) . . . . ?
F3 K1 F1 B 174.79(10) 4_777 . . . ?
F3 K1 F1 B -105.65(10) 6_657 . . . ?
F3 K1 F1 B 23.09(10) 2_765 . . . ?
F3 K1 F1 B 74.35(10) 3_675 . . . ?
F3 K1 F1 B -156.91(10) 5_567 . . . ?
F3 K2 F2 B -31.93(10) 2_765 . . . ?
F3 K2 F2 B 97.79(10) 6_656 . . . ?
F3 K2 F2 B 148.07(10) 5_566 . . . ?
F3 K2 F2 B -82.21(10) 3_675 . . . ?
F3 K2 F2 B 1.06(9) . . . . ?
F3 K2 F2 B -178.94(9) 4_776 . . . ?
F2 K2 F2 B -92.78(9) 3_675 . . . ?
F2 K2 F2 B 87.22(9) 6_656 . . . ?
F2 K2 F2 B 142.2(3) 4_776 . . . ?
F2 K2 F2 B 13.99(10) 2_765 . . . ?
F2 K2 F2 B -166.01(10) 5_566 . . . ?
F1 K1 F3 B -174.88(9) 4_777 . . . ?
F1 K1 F3 B 5.12(9) . . . . ?
F1 K1 F3 B 86.09(10) 6_657 . . . ?
F1 K1 F3 B 164.39(11) 2_765 . . . ?
F1 K1 F3 B -93.91(10) 3_675 . . . ?
F1 K1 F3 B -15.61(11) 5_567 . . . ?
F3 K1 F3 B -75(100) 4_777 . . . ?
F3 K1 F3 B 108.12(11) 6_657 . . . ?
F3 K1 F3 B -144.52(10) 2_765 . . . ?
F3 K1 F3 B -71.88(11) 3_675 . . . ?
F3 K1 F3 B 35.48(10) 5_567 . . . ?
F1 K1 F3 K2 -66.68(5) 4_777 . . . ?
F1 K1 F3 K2 113.32(5) . . . . ?
F1 K1 F3 K2 -165.71(4) 6_657 . . . ?
F1 K1 F3 K2 -87.41(4) 2_765 . . . ?
F1 K1 F3 K2 14.29(4) 3_675 . . . ?
F1 K1 F3 K2 92.59(4) 5_567 . . . ?
F3 K1 F3 K2 33(100) 4_777 . . . ?
F3 K1 F3 K2 -143.680(8) 6_657 . . . ?
F3 K1 F3 K2 -36.320(8) 2_765 . . . ?
F3 K1 F3 K2 36.320(8) 3_675 . . . ?
F3 K1 F3 K2 143.680(8) 5_567 . . . ?
F3 K2 F3 B 142.69(10) 2_765 . . . ?
F3 K2 F3 B -109.71(11) 6_656 . . . ?
F3 K2 F3 B -37.31(10) 5_566 . . . ?
F3 K2 F3 B 70.29(11) 3_675 . . . ?
F3 K2 F3 B -64(100) 4_776 . . . ?
F2 K2 F3 B 95.49(10) 3_675 . . . ?
F2 K2 F3 B -84.51(10) 6_656 . . . ?
F2 K2 F3 B 178.95(9) 4_776 . . . ?
F2 K2 F3 B -1.05(9) . . . . ?
F2 K2 F3 B -166.36(11) 2_765 . . . ?
F2 K2 F3 B 13.64(11) 5_566 . . . ?
F3 K2 F3 K1 36.203(8) 2_765 . . . ?
F3 K2 F3 K1 143.798(8) 6_656 . . . ?
F3 K2 F3 K1 -143.797(8) 5_566 . . . ?
F3 K2 F3 K1 -36.203(8) 3_675 . . . ?
F3 K2 F3 K1 -171(100) 4_776 . . . ?
F2 K2 F3 K1 -11.00(4) 3_675 . . . ?
F2 K2 F3 K1 169.00(4) 6_656 . . . ?
F2 K2 F3 K1 72.46(5) 4_776 . . . ?
F2 K2 F3 K1 -107.54(5) . . . . ?
F2 K2 F3 K1 87.15(4) 2_765 . . . ?
F2 K2 F3 K1 -92.85(4) 5_566 . . . ?
K2 F2 B F4 -122.28(13) . . . . ?
K2 F2 B F1 115.05(13) . . . . ?
K2 F2 B F3 -1.64(15) . . . . ?
K2 F2 B K1 57.11(10) . . . . ?
K1 F1 B F4 128.58(13) . . . . ?
K1 F1 B F2 -108.30(13) . . . . ?
K1 F1 B F3 8.16(15) . . . . ?
K1 F1 B K2 -49.11(12) . . . . ?
K1 F3 B F4 -128.92(11) . . . . ?
K2 F3 B F4 123.24(12) . . . . ?
K1 F3 B F2 109.50(12) . . . . ?
K2 F3 B F2 1.66(15) . . . . ?
K1 F3 B F1 -8.03(15) . . . . ?
K2 F3 B F1 -115.87(12) . . . . ?
K2 F3 B K1 -107.84(6) . . . . ?
K1 F3 B K2 107.84(6) . . . . ?
F1 K1 B F4 94.80(17) 4_777 . . . ?
F1 K1 B F4 -85.20(17) . . . . ?
F1 K1 B F4 -2.18(15) 6_657 . . . ?
F1 K1 B F4 71.28(16) 2_765 . . . ?
F1 K1 B F4 177.82(15) 3_675 . . . ?
F1 K1 B F4 -108.72(16) 5_567 . . . ?
F3 K1 B F4 85.28(19) . . . . ?
F3 K1 B F4 -94.72(19) 4_777 . . . ?
F3 K1 B F4 1.35(18) 6_657 . . . ?
F3 K1 B F4 117.15(16) 2_765 . . . ?
F3 K1 B F4 -178.65(18) 3_675 . . . ?
F3 K1 B F4 -62.85(16) 5_567 . . . ?
F1 K1 B F2 -84.43(16) 4_777 . . . ?
F1 K1 B F2 95.57(16) . . . . ?
F1 K1 B F2 178.60(13) 6_657 . . . ?
F1 K1 B F2 -107.94(12) 2_765 . . . ?
F1 K1 B F2 -1.40(13) 3_675 . . . ?
F1 K1 B F2 72.06(12) 5_567 . . . ?
F3 K1 B F2 -93.94(15) . . . . ?
F3 K1 B F2 86.06(15) 4_777 . . . ?
F3 K1 B F2 -177.87(11) 6_657 . . . ?
F3 K1 B F2 -62.07(12) 2_765 . . . ?
F3 K1 B F2 2.13(11) 3_675 . . . ?
F3 K1 B F2 117.93(12) 5_567 . . . ?
F1 K1 B F1 180.000(1) 4_777 . . . ?
F1 K1 B F1 83.03(8) 6_657 . . . ?
F1 K1 B F1 156.48(10) 2_765 . . . ?
F1 K1 B F1 -96.97(8) 3_675 . . . ?
F1 K1 B F1 -23.52(10) 5_567 . . . ?
F3 K1 B F1 170.48(17) . . . . ?
F3 K1 B F1 -9.52(17) 4_777 . . . ?
F3 K1 B F1 86.55(10) 6_657 . . . ?
F3 K1 B F1 -157.65(10) 2_765 . . . ?
F3 K1 B F1 -93.45(10) 3_675 . . . ?
F3 K1 B F1 22.35(10) 5_567 . . . ?
F1 K1 B F3 9.52(17) 4_777 . . . ?
F1 K1 B F3 -170.48(17) . . . . ?
F1 K1 B F3 -87.46(10) 6_657 . . . ?
F1 K1 B F3 -14.00(9) 2_765 . . . ?
F1 K1 B F3 92.54(10) 3_675 . . . ?
F1 K1 B F3 166.00(9) 5_567 . . . ?
F3 K1 B F3 180.000(1) 4_777 . . . ?
F3 K1 B F3 -83.93(11) 6_657 . . . ?
F3 K1 B F3 31.87(9) 2_765 . . . ?
F3 K1 B F3 96.07(11) 3_675 . . . ?
F3 K1 B F3 -148.13(9) 5_567 . . . ?
F1 K1 B K2 -40.87(12) 4_777 . . . ?
F1 K1 B K2 139.13(12) . . . . ?
F1 K1 B K2 -137.84(4) 6_657 . . . ?
F1 K1 B K2 -64.38(3) 2_765 . . . ?
F1 K1 B K2 42.16(4) 3_675 . . . ?
F1 K1 B K2 115.62(3) 5_567 . . . ?
F3 K1 B K2 -50.39(8) . . . . ?
F3 K1 B K2 129.61(8) 4_777 . . . ?
F3 K1 B K2 -134.31(3) 6_657 . . . ?
F3 K1 B K2 -18.51(3) 2_765 . . . ?
F3 K1 B K2 45.69(3) 3_675 . . . ?
F3 K1 B K2 161.49(3) 5_567 . . . ?
F3 K2 B F4 -120.89(15) 2_765 . . . ?
F3 K2 B F4 -5.21(17) 6_656 . . . ?
F3 K2 B F4 59.11(15) 5_566 . . . ?
F3 K2 B F4 174.79(17) 3_675 . . . ?
F3 K2 B F4 -87.48(18) . . . . ?
F3 K2 B F4 92.52(18) 4_776 . . . ?
F2 K2 B F4 -177.01(14) 3_675 . . . ?
F2 K2 B F4 2.99(14) 6_656 . . . ?
F2 K2 B F4 -89.44(17) 4_776 . . . ?
F2 K2 B F4 90.56(17) . . . . ?
F2 K2 B F4 -75.65(15) 2_765 . . . ?
F2 K2 B F4 104.35(15) 5_566 . . . ?
F3 K2 B F2 148.54(10) 2_765 . . . ?
F3 K2 B F2 -95.77(10) 6_656 . . . ?
F3 K2 B F2 -31.46(10) 5_566 . . . ?
F3 K2 B F2 84.23(10) 3_675 . . . ?
F3 K2 B F2 -178.05(17) . . . . ?
F3 K2 B F2 1.95(17) 4_776 . . . ?
F2 K2 B F2 92.43(8) 3_675 . . . ?
F2 K2 B F2 -87.57(8) 6_656 . . . ?
F2 K2 B F2 180.0 4_776 . . . ?
F2 K2 B F2 -166.21(10) 2_765 . . . ?
F2 K2 B F2 13.79(10) 5_566 . . . ?
F3 K2 B F1 56.36(13) 2_765 . . . ?
F3 K2 B F1 172.05(11) 6_656 . . . ?
F3 K2 B F1 -123.64(13) 5_566 . . . ?
F3 K2 B F1 -7.95(11) 3_675 . . . ?
F3 K2 B F1 89.77(16) . . . . ?
F3 K2 B F1 -90.23(16) 4_776 . . . ?
F2 K2 B F1 0.25(14) 3_675 . . . ?
F2 K2 B F1 -179.75(14) 6_656 . . . ?
F2 K2 B F1 87.82(17) 4_776 . . . ?
F2 K2 B F1 -92.18(17) . . . . ?
F2 K2 B F1 101.61(13) 2_765 . . . ?
F2 K2 B F1 -78.39(13) 5_566 . . . ?
F3 K2 B F3 -33.41(9) 2_765 . . . ?
F3 K2 B F3 82.28(11) 6_656 . . . ?
F3 K2 B F3 146.59(9) 5_566 . . . ?
F3 K2 B F3 -97.72(11) 3_675 . . . ?
F3 K2 B F3 180.000(1) 4_776 . . . ?
F2 K2 B F3 -89.52(10) 3_675 . . . ?
F2 K2 B F3 90.48(10) 6_656 . . . ?
F2 K2 B F3 -1.95(17) 4_776 . . . ?
F2 K2 B F3 178.05(17) . . . . ?
F2 K2 B F3 11.84(9) 2_765 . . . ?
F2 K2 B F3 -168.16(9) 5_566 . . . ?
F3 K2 B K1 18.43(3) 2_765 . . . ?
F3 K2 B K1 134.12(3) 6_656 . . . ?
F3 K2 B K1 -161.57(3) 5_566 . . . ?
F3 K2 B K1 -45.88(3) 3_675 . . . ?
F3 K2 B K1 51.84(8) . . . . ?
F3 K2 B K1 -128.16(8) 4_776 . . . ?
F2 K2 B K1 -37.68(4) 3_675 . . . ?
F2 K2 B K1 142.32(4) 6_656 . . . ?
F2 K2 B K1 49.89(11) 4_776 . . . ?
F2 K2 B K1 -130.11(11) . . . . ?
F2 K2 B K1 63.68(3) 2_765 . . . ?
F2 K2 B K1 -116.32(3) 5_566 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3B F3 0.86 2.12 2.8741(18) 145.8 .
N3 H3B F1 0.86 2.38 2.9866(18) 128.4 2_765
N3 H3B F2 0.86 2.58 3.1643(19) 125.8 2_765
C3 H3A F2 0.93 2.33 3.0934(19) 138.9 6_656
C3 H3A F4 0.93 2.67 3.098(2) 108.7 .

_diffrn_measured_fraction_theta_max 0.855
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.058

#===END

data_gb115nh4
_database_code_depnum_ccdc_archive 'CCDC 661174'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H28 B3 F12 Fe N11'
_chemical_formula_weight         714.79

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P -3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   13.2860(4)
_cell_length_b                   13.2860(4)
_cell_length_c                   9.2998(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1421.65(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    3561
_cell_measurement_theta_min      4.6682
_cell_measurement_theta_max      32.3536

_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_colour            'deep green-black'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      203(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_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <2%
_diffrn_reflns_number            8029
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.69
_diffrn_reflns_theta_max         32.47
_reflns_number_total             3080
_reflns_number_gt                1986
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0562P)²] where P=(Fo²+2Fc²)/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         3080
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Fe Fe 0.6667 0.3333 0.86071(4) 0.01918(12) Uani 1 3 d S . .
N N 0.6667 0.3333 1.2244(3) 0.0350(6) Uani 1 3 d S . .
N1 N 0.78558(11) 0.47006(11) 0.96627(13) 0.0244(3) Uani 1 1 d . . .
N2 N 0.66689(11) 0.45542(11) 0.74361(13) 0.0223(3) Uani 1 1 d . . .
N3 N 0.74861(14) 0.64143(13) 0.69431(17) 0.0380(4) Uani 1 1 d . . .
H3B H 0.7938 0.7163 0.7009 0.046 Uiso 1 1 calc R . .
C1 C 0.77618(17) 0.43857(18) 1.23008(17) 0.0390(4) Uani 1 1 d . . .
H1A H 0.8211 0.4333 1.3103 0.047 Uiso 1 1 calc R . .
H1B H 0.7622 0.5029 1.2508 0.047 Uiso 1 1 calc R . .
C2 C 0.84993(16) 0.46792(16) 1.09270(16) 0.0339(4) Uani 1 1 d . . .
H2A H 0.9202 0.5440 1.1040 0.041 Uiso 1 1 calc R . .
H2B H 0.8740 0.4099 1.0784 0.041 Uiso 1 1 calc R . .
C3 C 0.81463(15) 0.56994(14) 0.90933(17) 0.0305(4) Uani 1 1 d . . .
H3A H 0.8741 0.6409 0.9459 0.037 Uiso 1 1 calc R . .
C4 C 0.74693(14) 0.56140(14) 0.78475(17) 0.0265(3) Uani 1 1 d . . .
C5 C 0.61698(15) 0.46976(15) 0.62296(17) 0.0313(4) Uani 1 1 d . . .
H5A H 0.5569 0.4094 0.5699 0.038 Uiso 1 1 calc R . .
C6 C 0.66760(17) 0.58463(16) 0.5914(2) 0.0400(5) Uani 1 1 d . . .
H6A H 0.6499 0.6181 0.5135 0.048 Uiso 1 1 calc R . .
F1 F 1.14285(11) 0.90565(11) 0.85879(12) 0.0543(3) Uani 1 1 d . . .
F2 F 1.13163(10) 0.89144(10) 0.61774(11) 0.0449(3) Uani 1 1 d . . .
F3 F 0.97074(9) 0.84557(10) 0.74933(12) 0.0419(3) Uani 1 1 d . . .
F4 F 1.04846(12) 0.72702(10) 0.75213(14) 0.0587(4) Uani 1 1 d . . .
B B 1.07404(18) 0.84072(18) 0.7450(2) 0.0313(4) Uani 1 1 d . . .
N1H N 1.0000 1.0000 1.0000 0.0293(7) Uani 1 6 d S . .
N2H N 1.0000 1.0000 0.5000 0.0286(7) Uani 1 6 d S . .


_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 N2 1.9525(13) 3_665 ?
Fe N2 1.9525(13) 2_655 ?
Fe N2 1.9525(13) . ?
Fe N1 1.9722(12) 3_665 ?
Fe N1 1.9722(13) . ?
Fe N1 1.9722(13) 2_655 ?
Fe N 3.383(3) . ?
N C1 1.4284(19) 3_665 ?
N C1 1.428(2) . ?
N C1 1.4284(19) 2_655 ?
N1 C3 1.295(2) . ?
N1 C2 1.462(2) . ?
N2 C4 1.328(2) . ?
N2 C5 1.3643(19) . ?
N3 C4 1.347(2) . ?
N3 C6 1.353(2) . ?
N3 H3B 0.8700 . ?
C1 C2 1.537(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.436(2) . ?
C3 H3A 0.9400 . ?
C5 C6 1.357(2) . ?
C5 H5A 0.9400 . ?
C6 H6A 0.9400 . ?
F1 B 1.382(2) . ?
F1 N1H 3.0458(13) . ?
F2 B 1.387(2) . ?
F2 N2H 2.9765(11) . ?
F3 B 1.406(2) . ?
F3 N2H 2.9899(11) . ?
F3 N1H 2.9996(11) . ?
F4 B 1.374(2) . ?

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
N2 Fe N2 91.91(5) 3_665 2_655 ?
N2 Fe N2 91.91(5) 3_665 . ?
N2 Fe N2 91.91(5) 2_655 . ?
N2 Fe N1 81.06(5) 3_665 3_665 ?
N2 Fe N1 89.77(5) 2_655 3_665 ?
N2 Fe N1 172.83(5) . 3_665 ?
N2 Fe N1 89.77(5) 3_665 . ?
N2 Fe N1 172.83(5) 2_655 . ?
N2 Fe N1 81.06(5) . . ?
N1 Fe N1 97.37(5) 3_665 . ?
N2 Fe N1 172.83(5) 3_665 2_655 ?
N2 Fe N1 81.06(5) 2_655 2_655 ?
N2 Fe N1 89.77(5) . 2_655 ?
N1 Fe N1 97.37(5) 3_665 2_655 ?
N1 Fe N1 97.37(5) . 2_655 ?
N2 Fe N 123.90(4) 3_665 . ?
N2 Fe N 123.90(4) 2_655 . ?
N2 Fe N 123.90(4) . . ?
N1 Fe N 60.15(4) 3_665 . ?
N1 Fe N 60.15(4) . . ?
N1 Fe N 60.15(4) 2_655 . ?
C1 N C1 119.866(17) 3_665 . ?
C1 N C1 119.866(17) 3_665 2_655 ?
C1 N C1 119.866(16) . 2_655 ?
C1 N Fe 92.11(12) 3_665 . ?
C1 N Fe 92.11(12) . . ?
C1 N Fe 92.11(12) 2_655 . ?
C3 N1 C2 118.09(14) . . ?
C3 N1 Fe 115.54(11) . . ?
C2 N1 Fe 126.10(11) . . ?
C4 N2 C5 106.05(14) . . ?
C4 N2 Fe 112.84(10) . . ?
C5 N2 Fe 140.87(12) . . ?
C4 N3 C6 107.85(15) . . ?
C4 N3 H3B 126.1 . . ?
C6 N3 H3B 126.1 . . ?
N C1 C2 115.21(16) . . ?
N C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
N1 C2 C1 111.62(14) . . ?
N1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 113.26(14) . . ?
N1 C3 H3A 123.4 . . ?
C4 C3 H3A 123.4 . . ?
N2 C4 N3 110.22(15) . . ?
N2 C4 C3 117.01(14) . . ?
N3 C4 C3 132.75(16) . . ?
C6 C5 N2 109.42(16) . . ?
C6 C5 H5A 125.3 . . ?
N2 C5 H5A 125.3 . . ?
N3 C6 C5 106.45(15) . . ?
N3 C6 H6A 126.8 . . ?
C5 C6 H6A 126.8 . . ?
B F1 N1H 103.48(10) . . ?
B F2 N2H 103.55(10) . . ?
B F3 N2H 102.37(10) . . ?
B F3 N1H 104.94(10) . . ?
N2H F3 N1H 101.85(3) . . ?
F4 B F1 111.84(16) . . ?
F4 B F2 110.38(16) . . ?
F1 B F2 108.54(16) . . ?
F4 B F3 109.78(16) . . ?
F1 B F3 107.79(15) . . ?
F2 B F3 108.42(15) . . ?
F3 N1H F1 43.76(3) . . ?
F2 N2H F3 44.64(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe N C1 -61.88(10) 3_665 . . 3_665 ?
N2 Fe N C1 58.12(10) 2_655 . . 3_665 ?
N2 Fe N C1 178.12(10) . . . 3_665 ?
N1 Fe N C1 -8.86(10) 3_665 . . 3_665 ?
N1 Fe N C1 -128.86(10) . . . 3_665 ?
N1 Fe N C1 111.14(10) 2_655 . . 3_665 ?
N2 Fe N C1 58.12(10) 3_665 . . . ?
N2 Fe N C1 178.12(10) 2_655 . . . ?
N2 Fe N C1 -61.88(10) . . . . ?
N1 Fe N C1 111.14(10) 3_665 . . . ?
N1 Fe N C1 -8.86(10) . . . . ?
N1 Fe N C1 -128.86(10) 2_655 . . . ?
N2 Fe N C1 178.12(10) 3_665 . . 2_655 ?
N2 Fe N C1 -61.88(10) 2_655 . . 2_655 ?
N2 Fe N C1 58.12(10) . . . 2_655 ?
N1 Fe N C1 -128.86(10) 3_665 . . 2_655 ?
N1 Fe N C1 111.14(10) . . . 2_655 ?
N1 Fe N C1 -8.86(10) 2_655 . . 2_655 ?
N2 Fe N1 C3 86.99(12) 3_665 . . . ?
N2 Fe N1 C3 -16.6(5) 2_655 . . . ?
N2 Fe N1 C3 -4.98(12) . . . . ?
N1 Fe N1 C3 167.95(12) 3_665 . . . ?
N1 Fe N1 C3 -93.58(14) 2_655 . . . ?
N Fe N1 C3 -142.81(13) . . . . ?
N2 Fe N1 C2 -86.98(13) 3_665 . . . ?
N2 Fe N1 C2 169.4(4) 2_655 . . . ?
N2 Fe N1 C2 -178.95(13) . . . . ?
N1 Fe N1 C2 -6.02(13) 3_665 . . . ?
N1 Fe N1 C2 92.45(10) 2_655 . . . ?
N Fe N1 C2 43.22(11) . . . . ?
N2 Fe N2 C4 -85.29(14) 3_665 . . . ?
N2 Fe N2 C4 -177.27(11) 2_655 . . . ?
N1 Fe N2 C4 -73.8(4) 3_665 . . . ?
N1 Fe N2 C4 4.18(11) . . . . ?
N1 Fe N2 C4 101.68(11) 2_655 . . . ?
N Fe N2 C4 48.72(12) . . . . ?
N2 Fe N2 C5 87.90(15) 3_665 . . . ?
N2 Fe N2 C5 -4.08(17) 2_655 . . . ?
N1 Fe N2 C5 99.4(5) 3_665 . . . ?
N1 Fe N2 C5 177.37(18) . . . . ?
N1 Fe N2 C5 -85.13(18) 2_655 . . . ?
N Fe N2 C5 -138.09(16) . . . . ?
C1 N C1 C2 73.1(3) 3_665 . . . ?
C1 N C1 C2 -114.1(2) 2_655 . . . ?
Fe N C1 C2 -20.50(15) . . . . ?
C3 N1 C2 C1 107.88(17) . . . . ?
Fe N1 C2 C1 -78.29(17) . . . . ?
N C1 C2 N1 54.6(2) . . . . ?
C2 N1 C3 C4 179.10(14) . . . . ?
Fe N1 C3 C4 4.62(18) . . . . ?
C5 N2 C4 N3 0.15(18) . . . . ?
Fe N2 C4 N3 175.68(11) . . . . ?
C5 N2 C4 C3 -178.58(14) . . . . ?
Fe N2 C4 C3 -3.04(18) . . . . ?
C6 N3 C4 N2 -0.5(2) . . . . ?
C6 N3 C4 C3 177.98(18) . . . . ?
N1 C3 C4 N2 -1.0(2) . . . . ?
N1 C3 C4 N3 -179.39(17) . . . . ?
C4 N2 C5 C6 0.24(19) . . . . ?
Fe N2 C5 C6 -173.23(14) . . . . ?
C4 N3 C6 C5 0.6(2) . . . . ?
N2 C5 C6 N3 -0.5(2) . . . . ?
N1H F1 B F4 -122.30(13) . . . . ?
N1H F1 B F2 115.69(12) . . . . ?
N1H F1 B F3 -1.54(15) . . . . ?
N2H F2 B F4 130.06(13) . . . . ?
N2H F2 B F1 -107.04(13) . . . . ?
N2H F2 B F3 9.79(16) . . . . ?
N2H F3 B F4 -130.34(13) . . . . ?
N1H F3 B F4 123.62(13) . . . . ?
N2H F3 B F1 107.61(13) . . . . ?
N1H F3 B F1 1.58(16) . . . . ?
N2H F3 B F2 -9.70(16) . . . . ?
N1H F3 B F2 -115.73(13) . . . . ?
B F3 N1H F1 -0.99(10) . . . . ?
N2H F3 N1H F1 -107.40(5) . . . . ?
B F1 N1H F3 1.00(10) . . . . ?
B F2 N2H F3 -6.20(10) . . . . ?
B F3 N2H F2 6.09(10) . . . . ?
N1H F3 N2H F2 114.49(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3B F3 0.87 2.15 2.8850(19) 141.2 .
N3 H3B F2 0.87 2.41 3.0284(18) 128.8 3_675
N3 H3B F1 0.87 2.57 3.170(2) 127.1 3_675
C3 H3A F1 0.94 2.33 3.0952(19) 138.5 5_567
C3 H3A F4 0.94 2.70 3.108(2) 107.3 .

_diffrn_measured_fraction_theta_max 0.897
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.058

#===END


#===END

data_gab_a28x
_database_code_depnum_ccdc_archive 'CCDC 661175'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 B3 Cs F12 Fe N10'
_chemical_formula_weight         829.66

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'
N N 0.0061 0.0033 '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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P -3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   13.4660(3)
_cell_length_b                   13.4660(3)
_cell_length_c                   9.4702(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1487.19(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10823
_cell_measurement_theta_min      4.6155
_cell_measurement_theta_max      32.3833

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_absorpt_coefficient_mu    1.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <2%
_diffrn_reflns_number            21018
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.62
_diffrn_reflns_theta_max         32.45
_reflns_number_total             3421
_reflns_number_gt                2518
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. The BF₄ anion
is disordered over two conformations. Both conformations were tetrahedrally
idealized with multiplicities constrained to sum to unity.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0450P)²+1.4010P] where P=(Fo²+2Fc²)/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         3421
_refine_ls_number_parameters     175
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cs1 Cs 1.0000 1.0000 1.0000 0.04920(12) Uani 1 6 d S . .
Cs2 Cs 1.0000 1.0000 0.5000 0.05163(12) Uani 1 6 d S . .
Fe Fe 0.6667 0.3333 0.86258(6) 0.02915(12) Uani 1 3 d S . .
F1A F 0.75468(17) 0.89513(19) 0.85688(19) 0.0927(10) Uani 0.896(4) 1 d PDU A 1
F2A F 0.75017(16) 0.87905(17) 0.62029(18) 0.0792(8) Uani 0.896(4) 1 d PDU A 1
F3A F 0.86268(11) 0.83304(17) 0.7487(2) 0.0587(6) Uani 0.896(4) 1 d PDU A 1
F4A F 0.67043(14) 0.71994(13) 0.7556(3) 0.1047(13) Uani 0.896(4) 1 d PDU A 1
F1B F 0.7319(4) 0.8154(4) 0.8872(2) 0.074(4) Uani 0.104(4) 1 d PDU A 2
F2B F 0.7348(3) 0.9118(3) 0.6911(6) 0.098(5) Uani 0.104(4) 1 d PDU A 2
F3B F 0.87472(17) 0.8693(4) 0.7287(6) 0.078(6) Uani 0.104(4) 1 d PDU A 2
F4B F 0.6959(4) 0.7288(2) 0.6747(5) 0.125(10) Uani 0.104(4) 1 d PDU A 2
N N 0.6667 0.3333 1.2171(5) 0.0548(10) Uani 1 3 d S . .
N1 N 0.68490(18) 0.46889(18) 0.9662(2) 0.0385(4) Uani 1 1 d . . .
N2 N 0.78786(17) 0.45425(17) 0.7475(2) 0.0365(4) Uani 1 1 d . . .
N3 N 0.8929(3) 0.6373(2) 0.7026(3) 0.0635(7) Uani 1 1 d . . .
H3B H 0.9228 0.7104 0.7102 0.076 Uiso 1 1 calc R . .
C1 C 0.6622(3) 0.4379(3) 1.2241(3) 0.0584(8) Uani 1 1 d . . .
H1A H 0.7384 0.5008 1.2448 0.070 Uiso 1 1 calc R . .
H1B H 0.6126 0.4321 1.3019 0.070 Uiso 1 1 calc R . .
C2 C 0.6191(3) 0.4665(3) 1.0903(3) 0.0524(7) Uani 1 1 d . . .
H2A H 0.5390 0.4097 1.0763 0.063 Uiso 1 1 calc R . .
H2B H 0.6245 0.5407 1.1013 0.063 Uiso 1 1 calc R . .
C3 C 0.7555(3) 0.5664(2) 0.9109(3) 0.0478(6) Uani 1 1 d . . .
H3A H 0.7674 0.6358 0.9469 0.057 Uiso 1 1 calc R . .
C4 C 0.8140(2) 0.5587(2) 0.7892(3) 0.0438(5) Uani 1 1 d . . .
C5 C 0.9176(3) 0.5822(3) 0.6011(4) 0.0676(9) Uani 1 1 d . . .
H5A H 0.9688 0.6155 0.5266 0.081 Uiso 1 1 calc R . .
C6 C 0.8525(3) 0.4685(3) 0.6300(3) 0.0516(6) Uani 1 1 d . . .
H6A H 0.8520 0.4097 0.5779 0.062 Uiso 1 1 calc R . .
B B 0.75933(10) 0.83141(11) 0.74539(15) 0.0559(8) Uani 1 1 d D . .


_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
Cs1 F3B 3.094(5) 4_777 ?
Cs1 F3B 3.094(5) 2_765 ?
Cs1 F3B 3.094(5) 3_675 ?
Cs1 F3B 3.094(5) 6_657 ?
Cs1 F3B 3.094(5) 5_567 ?
Cs1 F3B 3.094(5) . ?
Cs1 F3A 3.1594(19) 4_777 ?
Cs1 F3A 3.1594(18) 2_765 ?
Cs1 F3A 3.1594(18) 3_675 ?
Cs1 F3A 3.1594(18) 6_657 ?
Cs1 F3A 3.1594(18) 5_567 ?
Cs1 F3A 3.1594(19) . ?
Cs2 F3B 2.769(4) 4_776 ?
Cs2 F3B 2.769(4) 2_765 ?
Cs2 F3B 2.769(4) . ?
Cs2 F3B 2.769(4) 3_675 ?
Cs2 F3B 2.769(4) 6_656 ?
Cs2 F3B 2.769(4) 5_566 ?
Cs2 F2A 3.1286(19) 4_776 ?
Cs2 F2A 3.1287(19) 3_675 ?
Cs2 F2A 3.1287(19) . ?
Cs2 F2A 3.1287(19) 5_566 ?
Cs2 F2A 3.1287(19) 2_765 ?
Cs2 F2A 3.1287(19) 6_656 ?
Fe N2 1.961(2) . ?
Fe N2 1.961(2) 3_665 ?
Fe N2 1.961(2) 2_655 ?
Fe N1 1.977(2) 3_665 ?
Fe N1 1.977(2) . ?
Fe N1 1.977(2) 2_655 ?
Fe N 3.357(5) . ?
F1A B 1.3815(11) . ?
F2A B 1.3817(11) . ?
F3A B 1.3813(11) . ?
F4A B 1.3780(11) . ?
F1B B 1.3809(11) . ?
F2B B 1.3797(11) . ?
F3B B 1.3809(11) . ?
F4B B 1.3809(11) . ?
N C1 1.441(3) 3_665 ?
N C1 1.441(3) . ?
N C1 1.441(3) 2_655 ?
N1 C3 1.286(4) . ?
N1 C2 1.463(4) . ?
N2 C4 1.328(3) . ?
N2 C6 1.366(3) . ?
N3 C4 1.341(4) . ?
N3 C5 1.353(5) . ?
N3 H3B 0.8600 . ?
C1 C2 1.521(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.428(4) . ?
C3 H3A 0.9300 . ?
C5 C6 1.359(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?

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
F3B Cs1 F3B 122.28(11) 4_777 2_765 ?
F3B Cs1 F3B 122.28(11) 4_777 3_675 ?
F3B Cs1 F3B 57.72(11) 2_765 3_675 ?
F3B Cs1 F3B 57.72(11) 4_777 6_657 ?
F3B Cs1 F3B 122.28(11) 2_765 6_657 ?
F3B Cs1 F3B 179.998(1) 3_675 6_657 ?
F3B Cs1 F3B 57.72(11) 4_777 5_567 ?
F3B Cs1 F3B 179.998(1) 2_765 5_567 ?
F3B Cs1 F3B 122.28(11) 3_675 5_567 ?
F3B Cs1 F3B 57.72(11) 6_657 5_567 ?
F3B Cs1 F3B 180.00(11) 4_777 . ?
F3B Cs1 F3B 57.72(11) 2_765 . ?
F3B Cs1 F3B 57.72(11) 3_675 . ?
F3B Cs1 F3B 122.28(11) 6_657 . ?
F3B Cs1 F3B 122.28(11) 5_567 . ?
F3B Cs1 F3A 8.55(8) 4_777 4_777 ?
F3B Cs1 F3A 119.02(9) 2_765 4_777 ?
F3B Cs1 F3A 113.73(6) 3_675 4_777 ?
F3B Cs1 F3A 66.27(6) 6_657 4_777 ?
F3B Cs1 F3A 60.98(9) 5_567 4_777 ?
F3B Cs1 F3A 171.45(8) . 4_777 ?
F3B Cs1 F3A 113.73(6) 4_777 2_765 ?
F3B Cs1 F3A 8.55(8) 2_765 2_765 ?
F3B Cs1 F3A 60.98(9) 3_675 2_765 ?
F3B Cs1 F3A 119.02(9) 6_657 2_765 ?
F3B Cs1 F3A 171.45(8) 5_567 2_765 ?
F3B Cs1 F3A 66.27(6) . 2_765 ?
F3A Cs1 F3A 110.57(6) 4_777 2_765 ?
F3B Cs1 F3A 119.02(9) 4_777 3_675 ?
F3B Cs1 F3A 66.27(6) 2_765 3_675 ?
F3B Cs1 F3A 8.55(8) 3_675 3_675 ?
F3B Cs1 F3A 171.45(8) 6_657 3_675 ?
F3B Cs1 F3A 113.73(6) 5_567 3_675 ?
F3B Cs1 F3A 60.98(9) . 3_675 ?
F3A Cs1 F3A 110.57(6) 4_777 3_675 ?
F3A Cs1 F3A 69.43(6) 2_765 3_675 ?
F3B Cs1 F3A 60.98(9) 4_777 6_657 ?
F3B Cs1 F3A 113.73(6) 2_765 6_657 ?
F3B Cs1 F3A 171.45(8) 3_675 6_657 ?
F3B Cs1 F3A 8.55(8) 6_657 6_657 ?
F3B Cs1 F3A 66.27(6) 5_567 6_657 ?
F3B Cs1 F3A 119.02(9) . 6_657 ?
F3A Cs1 F3A 69.43(6) 4_777 6_657 ?
F3A Cs1 F3A 110.57(6) 2_765 6_657 ?
F3A Cs1 F3A 180.0 3_675 6_657 ?
F3B Cs1 F3A 66.27(6) 4_777 5_567 ?
F3B Cs1 F3A 171.45(8) 2_765 5_567 ?
F3B Cs1 F3A 119.02(9) 3_675 5_567 ?
F3B Cs1 F3A 60.98(9) 6_657 5_567 ?
F3B Cs1 F3A 8.55(8) 5_567 5_567 ?
F3B Cs1 F3A 113.73(6) . 5_567 ?
F3A Cs1 F3A 69.43(6) 4_777 5_567 ?
F3A Cs1 F3A 180.0 2_765 5_567 ?
F3A Cs1 F3A 110.57(6) 3_675 5_567 ?
F3A Cs1 F3A 69.43(6) 6_657 5_567 ?
F3B Cs1 F3A 171.45(8) 4_777 . ?
F3B Cs1 F3A 60.98(9) 2_765 . ?
F3B Cs1 F3A 66.27(6) 3_675 . ?
F3B Cs1 F3A 113.73(6) 6_657 . ?
F3B Cs1 F3A 119.02(9) 5_567 . ?
F3B Cs1 F3A 8.55(8) . . ?
F3A Cs1 F3A 180.00(5) 4_777 . ?
F3A Cs1 F3A 69.43(6) 2_765 . ?
F3A Cs1 F3A 69.43(6) 3_675 . ?
F3A Cs1 F3A 110.57(6) 6_657 . ?
F3A Cs1 F3A 110.57(6) 5_567 . ?
F3B Cs2 F3B 114.71(16) 4_776 2_765 ?
F3B Cs2 F3B 179.999(1) 4_776 . ?
F3B Cs2 F3B 65.29(16) 2_765 . ?
F3B Cs2 F3B 114.71(16) 4_776 3_675 ?
F3B Cs2 F3B 65.29(16) 2_765 3_675 ?
F3B Cs2 F3B 65.29(16) . 3_675 ?
F3B Cs2 F3B 65.29(16) 4_776 6_656 ?
F3B Cs2 F3B 114.71(16) 2_765 6_656 ?
F3B Cs2 F3B 114.70(16) . 6_656 ?
F3B Cs2 F3B 180.0 3_675 6_656 ?
F3B Cs2 F3B 65.29(16) 4_776 5_566 ?
F3B Cs2 F3B 179.998(1) 2_765 5_566 ?
F3B Cs2 F3B 114.71(16) . 5_566 ?
F3B Cs2 F3B 114.71(16) 3_675 5_566 ?
F3B Cs2 F3B 65.29(16) 6_656 5_566 ?
F3B Cs2 F2A 39.59(6) 4_776 4_776 ?
F3B Cs2 F2A 76.54(11) 2_765 4_776 ?
F3B Cs2 F2A 140.41(6) . 4_776 ?
F3B Cs2 F2A 108.46(7) 3_675 4_776 ?
F3B Cs2 F2A 71.54(7) 6_656 4_776 ?
F3B Cs2 F2A 103.46(11) 5_566 4_776 ?
F3B Cs2 F2A 76.54(11) 4_776 3_675 ?
F3B Cs2 F2A 71.54(7) 2_765 3_675 ?
F3B Cs2 F2A 103.46(11) . 3_675 ?
F3B Cs2 F2A 39.59(6) 3_675 3_675 ?
F3B Cs2 F2A 140.41(6) 6_656 3_675 ?
F3B Cs2 F2A 108.46(7) 5_566 3_675 ?
F2A Cs2 F2A 72.48(3) 4_776 3_675 ?
F3B Cs2 F2A 140.41(6) 4_776 . ?
F3B Cs2 F2A 103.46(11) 2_765 . ?
F3B Cs2 F2A 39.59(6) . . ?
F3B Cs2 F2A 71.54(7) 3_675 . ?
F3B Cs2 F2A 108.46(7) 6_656 . ?
F3B Cs2 F2A 76.54(11) 5_566 . ?
F2A Cs2 F2A 180.0 4_776 . ?
F2A Cs2 F2A 107.53(3) 3_675 . ?
F3B Cs2 F2A 71.54(7) 4_776 5_566 ?
F3B Cs2 F2A 140.41(6) 2_765 5_566 ?
F3B Cs2 F2A 108.46(7) . 5_566 ?
F3B Cs2 F2A 76.54(11) 3_675 5_566 ?
F3B Cs2 F2A 103.46(11) 6_656 5_566 ?
F3B Cs2 F2A 39.59(6) 5_566 5_566 ?
F2A Cs2 F2A 107.53(3) 4_776 5_566 ?
F2A Cs2 F2A 72.47(3) 3_675 5_566 ?
F2A Cs2 F2A 72.47(3) . 5_566 ?
F3B Cs2 F2A 108.46(7) 4_776 2_765 ?
F3B Cs2 F2A 39.59(6) 2_765 2_765 ?
F3B Cs2 F2A 71.54(7) . 2_765 ?
F3B Cs2 F2A 103.46(11) 3_675 2_765 ?
F3B Cs2 F2A 76.54(11) 6_656 2_765 ?
F3B Cs2 F2A 140.41(6) 5_566 2_765 ?
F2A Cs2 F2A 72.47(3) 4_776 2_765 ?
F2A Cs2 F2A 107.53(3) 3_675 2_765 ?
F2A Cs2 F2A 107.53(3) . 2_765 ?
F2A Cs2 F2A 180.00(5) 5_566 2_765 ?
F3B Cs2 F2A 103.46(11) 4_776 6_656 ?
F3B Cs2 F2A 108.46(7) 2_765 6_656 ?
F3B Cs2 F2A 76.54(11) . 6_656 ?
F3B Cs2 F2A 140.41(6) 3_675 6_656 ?
F3B Cs2 F2A 39.59(6) 6_656 6_656 ?
F3B Cs2 F2A 71.54(7) 5_566 6_656 ?
F2A Cs2 F2A 107.53(3) 4_776 6_656 ?
F2A Cs2 F2A 180.0 3_675 6_656 ?
F2A Cs2 F2A 72.47(3) . 6_656 ?
F2A Cs2 F2A 107.52(3) 5_566 6_656 ?
F2A Cs2 F2A 72.47(3) 2_765 6_656 ?
N2 Fe N2 92.11(9) . 3_665 ?
N2 Fe N2 92.11(9) . 2_655 ?
N2 Fe N2 92.11(9) 3_665 2_655 ?
N2 Fe N1 89.65(9) . 3_665 ?
N2 Fe N1 80.88(9) 3_665 3_665 ?
N2 Fe N1 172.83(9) 2_655 3_665 ?
N2 Fe N1 80.88(9) . . ?
N2 Fe N1 172.83(9) 3_665 . ?
N2 Fe N1 89.65(8) 2_655 . ?
N1 Fe N1 97.50(8) 3_665 . ?
N2 Fe N1 172.83(9) . 2_655 ?
N2 Fe N1 89.65(9) 3_665 2_655 ?
N2 Fe N1 80.87(9) 2_655 2_655 ?
N1 Fe N1 97.49(8) 3_665 2_655 ?
N1 Fe N1 97.49(8) . 2_655 ?
N2 Fe N 123.76(6) . . ?
N2 Fe N 123.76(6) 3_665 . ?
N2 Fe N 123.76(6) 2_655 . ?
N1 Fe N 60.24(6) 3_665 . ?
N1 Fe N 60.24(6) . . ?
N1 Fe N 60.24(6) 2_655 . ?
B F1A Cs1 104.02(9) . . ?
B F2A Cs2 103.39(9) . . ?
B F3A Cs2 102.85(9) . . ?
B F3A Cs1 104.76(9) . . ?
Cs2 F3A Cs1 97.46(5) . . ?
B F1B Cs1 95.11(19) . . ?
B F2B Cs2 81.95(18) . . ?
B F3B Cs2 122.7(2) . . ?
B F3B Cs1 107.9(2) . . ?
Cs2 F3B Cs1 107.60(11) . . ?
C1 N C1 119.79(4) 3_665 . ?
C1 N C1 119.79(4) 3_665 2_655 ?
C1 N C1 119.79(4) . 2_655 ?
C1 N Fe 92.6(2) 3_665 . ?
C1 N Fe 92.6(2) . . ?
C1 N Fe 92.6(2) 2_655 . ?
C3 N1 C2 118.7(2) . . ?
C3 N1 Fe 115.35(18) . . ?
C2 N1 Fe 125.75(18) . . ?
C4 N2 C6 106.3(2) . . ?
C4 N2 Fe 112.58(17) . . ?
C6 N2 Fe 140.95(19) . . ?
C4 N3 C5 108.5(3) . . ?
C4 N3 H3B 125.8 . . ?
C5 N3 H3B 125.8 . . ?
N C1 C2 114.6(3) . . ?
N C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
N C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
N1 C2 C1 111.8(2) . . ?
N1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 C4 114.0(2) . . ?
N1 C3 H3A 123.0 . . ?
C4 C3 H3A 123.0 . . ?
N2 C4 N3 109.9(3) . . ?
N2 C4 C3 117.0(2) . . ?
N3 C4 C3 133.2(3) . . ?
N3 C5 C6 106.2(3) . . ?
N3 C5 H5A 126.9 . . ?
C6 C5 H5A 126.9 . . ?
C5 C6 N2 109.2(3) . . ?
C5 C6 H6A 125.4 . . ?
N2 C6 H6A 125.4 . . ?
F4A B F2B 117.56(18) . . ?
F4A B F1B 75.1(2) . . ?
F2B B F1B 109.54(9) . . ?
F4A B F3B 127.9(2) . . ?
F2B B F3B 109.52(9) . . ?
F1B B F3B 109.42(9) . . ?
F4A B F4B 34.8(2) . . ?
F2B B F4B 109.51(9) . . ?
F1B B F4B 109.41(9) . . ?
F3B B F4B 109.43(9) . . ?
F4A B F3A 109.59(9) . . ?
F2B B F3A 129.11(18) . . ?
F1B B F3A 99.7(2) . . ?
F3B B F3A 19.62(19) . . ?
F4B B F3A 98.1(2) . . ?
F4A B F1A 109.77(9) . . ?
F2B B F1A 72.2(3) . . ?
F1B B F1A 42.4(2) . . ?
F3B B F1A 104.5(2) . . ?
F4B B F1A 142.6(2) . . ?
F3A B F1A 109.34(8) . . ?
F4A B F2A 109.61(9) . . ?
F2B B F2A 37.3(3) . . ?
F1B B F2A 145.8(2) . . ?
F3B B F2A 94.3(2) . . ?
F4B B F2A 84.0(2) . . ?
F3A B F2A 109.57(8) . . ?
F1A B F2A 108.94(9) . . ?
F4A B Cs2 136.86(10) . . ?
F2B B Cs2 76.39(19) . . ?
F1B B Cs2 142.18(18) . . ?
F3B B Cs2 39.02(19) . . ?
F4B B Cs2 102.9(2) . . ?
F3A B Cs2 55.81(8) . . ?
F1A B Cs2 113.36(9) . . ?
F2A B Cs2 55.32(8) . . ?
F4A B Cs1 129.06(10) . . ?
F2B B Cs1 103.74(19) . . ?
F1B B Cs1 63.41(18) . . ?
F3B B Cs1 51.6(2) . . ?
F4B B Cs1 146.2(2) . . ?
F3A B Cs1 54.41(8) . . ?
F1A B Cs1 55.07(8) . . ?
F2A B Cs1 121.33(9) . . ?
Cs2 B Cs1 78.82(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F3B Cs1 F1A B -169.69(12) 4_777 . . . ?
F3B Cs1 F1A B 28.42(12) 2_765 . . . ?
F3B Cs1 F1A B 78.59(14) 3_675 . . . ?
F3B Cs1 F1A B -101.41(14) 6_657 . . . ?
F3B Cs1 F1A B -151.58(12) 5_567 . . . ?
F3B Cs1 F1A B 10.31(12) . . . . ?
F3A Cs1 F1A B 177.40(7) 4_777 . . . ?
F3A Cs1 F1A B 30.58(12) 2_765 . . . ?
F3A Cs1 F1A B 87.30(12) 3_675 . . . ?
F3A Cs1 F1A B -92.70(12) 6_657 . . . ?
F3A Cs1 F1A B -149.42(12) 5_567 . . . ?
F3A Cs1 F1A B -2.61(7) . . . . ?
F3B Cs2 F2A B -179.13(17) 4_776 . . . ?
F3B Cs2 F2A B -14.62(12) 2_765 . . . ?
F3B Cs2 F2A B 0.87(17) . . . . ?
F3B Cs2 F2A B -72.41(15) 3_675 . . . ?
F3B Cs2 F2A B 107.59(15) 6_656 . . . ?
F3B Cs2 F2A B 165.38(12) 5_566 . . . ?
F2A Cs2 F2A B 71(2) 4_776 . . . ?
F2A Cs2 F2A B -89.20(8) 3_675 . . . ?
F2A Cs2 F2A B -153.67(12) 5_566 . . . ?
F2A Cs2 F2A B 26.33(12) 2_765 . . . ?
F2A Cs2 F2A B 90.80(8) 6_656 . . . ?
F3B Cs2 F3A B -129.1(8) 4_776 . . . ?
F3B Cs2 F3A B 146.63(13) 2_765 . . . ?
F3B Cs2 F3A B 50.9(8) . . . . ?
F3B Cs2 F3A B 75.41(12) 3_675 . . . ?
F3B Cs2 F3A B -104.59(12) 6_656 . . . ?
F3B Cs2 F3A B -33.37(13) 5_566 . . . ?
F2A Cs2 F3A B 171.57(8) 4_776 . . . ?
F2A Cs2 F3A B 88.11(9) 3_675 . . . ?
F2A Cs2 F3A B -8.43(8) . . . . ?
F2A Cs2 F3A B 10.08(10) 5_566 . . . ?
F2A Cs2 F3A B -169.92(10) 2_765 . . . ?
F2A Cs2 F3A B -91.89(9) 6_656 . . . ?
F3B Cs2 F3A Cs1 123.9(8) 4_776 . . . ?
F3B Cs2 F3A Cs1 39.57(7) 2_765 . . . ?
F3B Cs2 F3A Cs1 -56.1(8) . . . . ?
F3B Cs2 F3A Cs1 -31.65(10) 3_675 . . . ?
F3B Cs2 F3A Cs1 148.35(10) 6_656 . . . ?
F3B Cs2 F3A Cs1 -140.43(7) 5_566 . . . ?
F2A Cs2 F3A Cs1 64.51(8) 4_776 . . . ?
F2A Cs2 F3A Cs1 -18.95(5) 3_675 . . . ?
F2A Cs2 F3A Cs1 -115.49(8) . . . . ?
F2A Cs2 F3A Cs1 -96.98(3) 5_566 . . . ?
F2A Cs2 F3A Cs1 83.02(3) 2_765 . . . ?
F2A Cs2 F3A Cs1 161.05(5) 6_656 . . . ?
F3B Cs1 F3A B 103.8(3) 4_777 . . . ?
F3B Cs1 F3A B -141.52(12) 2_765 . . . ?
F3B Cs1 F3A B -76.56(12) 3_675 . . . ?
F3B Cs1 F3A B 103.43(12) 6_657 . . . ?
F3B Cs1 F3A B 38.48(12) 5_567 . . . ?
F3B Cs1 F3A B -76.2(3) . . . . ?
F3A Cs1 F3A B 91(11) 4_777 . . . ?
F3A Cs1 F3A B -142.92(10) 2_765 . . . ?
F3A Cs1 F3A B -67.99(12) 3_675 . . . ?
F3A Cs1 F3A B 112.01(12) 6_657 . . . ?
F3A Cs1 F3A B 37.08(10) 5_567 . . . ?
F3B Cs1 F3A Cs2 -150.8(3) 4_777 . . . ?
F3B Cs1 F3A Cs2 -36.07(4) 2_765 . . . ?
F3B Cs1 F3A Cs2 28.89(9) 3_675 . . . ?
F3B Cs1 F3A Cs2 -151.11(9) 6_657 . . . ?
F3B Cs1 F3A Cs2 143.93(4) 5_567 . . . ?
F3B Cs1 F3A Cs2 29.2(3) . . . . ?
F3A Cs1 F3A Cs2 -163(11) 4_777 . . . ?
F3A Cs1 F3A Cs2 -37.466(15) 2_765 . . . ?
F3A Cs1 F3A Cs2 37.466(15) 3_675 . . . ?
F3A Cs1 F3A Cs2 -142.535(15) 6_657 . . . ?
F3A Cs1 F3A Cs2 142.534(15) 5_567 . . . ?
F3B Cs1 F1B B 164.67(14) 4_777 . . . ?
F3B Cs1 F1B B -19.7(3) 2_765 . . . ?
F3B Cs1 F1B B 35.4(3) 3_675 . . . ?
F3B Cs1 F1B B -144.6(3) 6_657 . . . ?
F3B Cs1 F1B B 160.3(3) 5_567 . . . ?
F3B Cs1 F1B B -15.33(14) . . . . ?
F3A Cs1 F1B B 151.91(14) 4_777 . . . ?
F3A Cs1 F1B B -20.2(3) 2_765 . . . ?
F3A Cs1 F1B B 43.8(2) 3_675 . . . ?
F3A Cs1 F1B B -136.2(2) 6_657 . . . ?
F3A Cs1 F1B B 159.8(3) 5_567 . . . ?
F3A Cs1 F1B B -28.09(14) . . . . ?
F3B Cs2 F2B B 164.28(15) 4_776 . . . ?
F3B Cs2 F2B B -48.4(2) 2_765 . . . ?
F3B Cs2 F2B B -15.72(15) . . . . ?
F3B Cs2 F2B B -103.9(3) 3_675 . . . ?
F3B Cs2 F2B B 76.1(3) 6_656 . . . ?
F3B Cs2 F2B B 131.6(2) 5_566 . . . ?
F2A Cs2 F2B B -107.55(14) 4_776 . . . ?
F2A Cs2 F2B B -120.5(2) 3_675 . . . ?
F2A Cs2 F2B B 72.44(14) . . . . ?
F2A Cs2 F2B B 170.4(2) 5_566 . . . ?
F2A Cs2 F2B B -9.6(2) 2_765 . . . ?
F2A Cs2 F2B B 59.5(2) 6_656 . . . ?
F3B Cs2 F3B B -69.4(14) 4_776 . . . ?
F3B Cs2 F3B B 162.4(3) 2_765 . . . ?
F3B Cs2 F3B B 89.5(4) 3_675 . . . ?
F3B Cs2 F3B B -90.5(4) 6_656 . . . ?
F3B Cs2 F3B B -17.6(3) 5_566 . . . ?
F2A Cs2 F3B B 179.0(2) 4_776 . . . ?
F2A Cs2 F3B B 100.3(3) 3_675 . . . ?
F2A Cs2 F3B B -1.0(2) . . . . ?
F2A Cs2 F3B B 24.6(3) 5_566 . . . ?
F2A Cs2 F3B B -155.4(3) 2_765 . . . ?
F2A Cs2 F3B B -79.7(3) 6_656 . . . ?
F3B Cs2 F3B Cs1 164.7(12) 4_776 . . . ?
F3B Cs2 F3B Cs1 36.43(4) 2_765 . . . ?
F3B Cs2 F3B Cs1 -36.43(4) 3_675 . . . ?
F3B Cs2 F3B Cs1 143.57(4) 6_656 . . . ?
F3B Cs2 F3B Cs1 -143.57(4) 5_566 . . . ?
F2A Cs2 F3B Cs1 53.0(2) 4_776 . . . ?
F2A Cs2 F3B Cs1 -25.63(10) 3_675 . . . ?
F2A Cs2 F3B Cs1 -127.0(2) . . . . ?
F2A Cs2 F3B Cs1 -101.36(7) 5_566 . . . ?
F2A Cs2 F3B Cs1 78.64(7) 2_765 . . . ?
F2A Cs2 F3B Cs1 154.37(10) 6_656 . . . ?
F3B Cs1 F3B B 74(20) 4_777 . . . ?
F3B Cs1 F3B B -169.1(3) 2_765 . . . ?
F3B Cs1 F3B B -99.5(3) 3_675 . . . ?
F3B Cs1 F3B B 80.5(3) 6_657 . . . ?
F3B Cs1 F3B B 10.9(3) 5_567 . . . ?
F3A Cs1 F3B B -99.1(3) 4_777 . . . ?
F3A Cs1 F3B B -169.0(2) 2_765 . . . ?
F3A Cs1 F3B B -90.3(2) 3_675 . . . ?
F3A Cs1 F3B B 89.7(2) 6_657 . . . ?
F3A Cs1 F3B B 11.0(2) 5_567 . . . ?
F3A Cs1 F3B B 80.9(3) . . . . ?
F3B Cs1 F3B Cs2 -152(20) 4_777 . . . ?
F3B Cs1 F3B Cs2 -34.81(2) 2_765 . . . ?
F3B Cs1 F3B Cs2 34.81(2) 3_675 . . . ?
F3B Cs1 F3B Cs2 -145.19(2) 6_657 . . . ?
F3B Cs1 F3B Cs2 145.19(2) 5_567 . . . ?
F3A Cs1 F3B Cs2 35.2(3) 4_777 . . . ?
F3A Cs1 F3B Cs2 -34.75(6) 2_765 . . . ?
F3A Cs1 F3B Cs2 44.01(9) 3_675 . . . ?
F3A Cs1 F3B Cs2 -136.00(9) 6_657 . . . ?
F3A Cs1 F3B Cs2 145.25(6) 5_567 . . . ?
F3A Cs1 F3B Cs2 -144.8(3) . . . . ?
N2 Fe N C1 -57.79(17) . . . 3_665 ?
N2 Fe N C1 62.21(17) 3_665 . . 3_665 ?
N2 Fe N C1 -177.80(17) 2_655 . . 3_665 ?
N1 Fe N C1 9.21(17) 3_665 . . 3_665 ?
N1 Fe N C1 -110.79(17) . . . 3_665 ?
N1 Fe N C1 129.21(17) 2_655 . . 3_665 ?
N2 Fe N C1 62.21(17) . . . . ?
N2 Fe N C1 -177.79(17) 3_665 . . . ?
N2 Fe N C1 -57.80(17) 2_655 . . . ?
N1 Fe N C1 129.21(17) 3_665 . . . ?
N1 Fe N C1 9.21(17) . . . . ?
N1 Fe N C1 -110.79(17) 2_655 . . . ?
N2 Fe N C1 -177.79(17) . . . 2_655 ?
N2 Fe N C1 -57.79(17) 3_665 . . 2_655 ?
N2 Fe N C1 62.21(17) 2_655 . . 2_655 ?
N1 Fe N C1 -110.79(17) 3_665 . . 2_655 ?
N1 Fe N C1 129.21(17) . . . 2_655 ?
N1 Fe N C1 9.21(17) 2_655 . . 2_655 ?
N2 Fe N1 C3 4.4(2) . . . . ?
N2 Fe N1 C3 16.5(8) 3_665 . . . ?
N2 Fe N1 C3 -87.8(2) 2_655 . . . ?
N1 Fe N1 C3 92.8(2) 3_665 . . . ?
N1 Fe N1 C3 -168.5(2) 2_655 . . . ?
N Fe N1 C3 142.2(2) . . . . ?
N2 Fe N1 C2 179.1(2) . . . . ?
N2 Fe N1 C2 -168.9(6) 3_665 . . . ?
N2 Fe N1 C2 86.9(2) 2_655 . . . ?
N1 Fe N1 C2 -92.49(18) 3_665 . . . ?
N1 Fe N1 C2 6.1(2) 2_655 . . . ?
N Fe N1 C2 -43.2(2) . . . . ?
N2 Fe N2 C4 177.81(18) 3_665 . . . ?
N2 Fe N2 C4 85.6(2) 2_655 . . . ?
N1 Fe N2 C4 -101.33(19) 3_665 . . . ?
N1 Fe N2 C4 -3.68(18) . . . . ?
N1 Fe N2 C4 73.7(8) 2_655 . . . ?
N Fe N2 C4 -48.3(2) . . . . ?
N2 Fe N2 C6 3.2(3) 3_665 . . . ?
N2 Fe N2 C6 -89.0(3) 2_655 . . . ?
N1 Fe N2 C6 84.0(3) 3_665 . . . ?
N1 Fe N2 C6 -178.3(3) . . . . ?
N1 Fe N2 C6 -100.9(7) 2_655 . . . ?
N Fe N2 C6 137.1(3) . . . . ?
C1 N C1 C2 114.8(4) 3_665 . . . ?
C1 N C1 C2 -74.3(5) 2_655 . . . ?
Fe N C1 C2 20.2(3) . . . . ?
C3 N1 C2 C1 -107.0(3) . . . . ?
Fe N1 C2 C1 78.5(3) . . . . ?
N C1 C2 N1 -54.4(4) . . . . ?
C2 N1 C3 C4 -179.2(2) . . . . ?
Fe N1 C3 C4 -4.1(3) . . . . ?
C6 N2 C4 N3 -0.4(3) . . . . ?
Fe N2 C4 N3 -176.9(2) . . . . ?
C6 N2 C4 C3 179.2(3) . . . . ?
Fe N2 C4 C3 2.7(3) . . . . ?
C5 N3 C4 N2 0.7(4) . . . . ?
C5 N3 C4 C3 -178.7(3) . . . . ?
N1 C3 C4 N2 1.0(4) . . . . ?
N1 C3 C4 N3 -179.6(3) . . . . ?
C4 N3 C5 C6 -0.7(4) . . . . ?
N3 C5 C6 N2 0.5(4) . . . . ?
C4 N2 C6 C5 -0.1(4) . . . . ?
Fe N2 C6 C5 174.8(3) . . . . ?
Cs2 F2B B F4A -136.10(14) . . . . ?
Cs2 F2B B F1B 140.95(19) . . . . ?
Cs2 F2B B F3B 20.9(2) . . . . ?
Cs2 F2B B F4B -99.1(2) . . . . ?
Cs2 F2B B F3A 19.6(3) . . . . ?
Cs2 F2B B F1A 120.42(12) . . . . ?
Cs2 F2B B F2A -49.6(2) . . . . ?
Cs2 F2B B Cs1 74.66(10) . . . . ?
Cs1 F1B B F4A 149.6(2) . . . . ?
Cs1 F1B B F2B -96.0(2) . . . . ?
Cs1 F1B B F3B 24.1(2) . . . . ?
Cs1 F1B B F4B 144.0(2) . . . . ?
Cs1 F1B B F3A 41.75(16) . . . . ?
Cs1 F1B B F1A -66.3(2) . . . . ?
Cs1 F1B B F2A -107.3(3) . . . . ?
Cs1 F1B B Cs2 -3.1(4) . . . . ?
Cs2 F3B B F4A 120.5(2) . . . . ?
Cs1 F3B B F4A -113.7(2) . . . . ?
Cs2 F3B B F2B -33.5(3) . . . . ?
Cs1 F3B B F2B 92.3(2) . . . . ?
Cs2 F3B B F1B -153.6(3) . . . . ?
Cs1 F3B B F1B -27.8(2) . . . . ?
Cs2 F3B B F4B 86.6(3) . . . . ?
Cs1 F3B B F4B -147.6(2) . . . . ?
Cs2 F3B B F3A 143.5(9) . . . . ?
Cs1 F3B B F3A -90.7(7) . . . . ?
Cs2 F3B B F1A -109.4(3) . . . . ?
Cs1 F3B B F1A 16.43(19) . . . . ?
Cs2 F3B B F2A 1.5(3) . . . . ?
Cs1 F3B B F2A 127.27(16) . . . . ?
Cs1 F3B B Cs2 125.8(3) . . . . ?
Cs2 F3B B Cs1 -125.8(3) . . . . ?
Cs2 F3A B F4A 133.99(12) . . . . ?
Cs1 F3A B F4A -124.60(11) . . . . ?
Cs2 F3A B F2B -23.3(3) . . . . ?
Cs1 F3A B F2B 78.2(3) . . . . ?
Cs2 F3A B F1B -148.5(2) . . . . ?
Cs1 F3A B F1B -47.1(2) . . . . ?
Cs2 F3A B F3B -26.9(7) . . . . ?
Cs1 F3A B F3B 74.5(7) . . . . ?
Cs2 F3A B F4B 100.1(2) . . . . ?
Cs1 F3A B F4B -158.5(2) . . . . ?
Cs2 F3A B F1A -105.65(11) . . . . ?
Cs1 F3A B F1A -4.24(12) . . . . ?
Cs2 F3A B F2A 13.69(12) . . . . ?
Cs1 F3A B F2A 115.10(11) . . . . ?
Cs1 F3A B Cs2 101.41(8) . . . . ?
Cs2 F3A B Cs1 -101.41(8) . . . . ?
Cs1 F1A B F4A 124.45(11) . . . . ?
Cs1 F1A B F2B -121.92(17) . . . . ?
Cs1 F1A B F1B 87.4(3) . . . . ?
Cs1 F1A B F3B -15.68(19) . . . . ?
Cs1 F1A B F4B 139.0(3) . . . . ?
Cs1 F1A B F3A 4.20(12) . . . . ?
Cs1 F1A B F2A -115.52(11) . . . . ?
Cs1 F1A B Cs2 -55.99(9) . . . . ?
Cs2 F2A B F4A -134.06(12) . . . . ?
Cs2 F2A B F2B 115.9(3) . . . . ?
Cs2 F2A B F1B 133.7(3) . . . . ?
Cs2 F2A B F3B -1.1(2) . . . . ?
Cs2 F2A B F4B -110.2(2) . . . . ?
Cs2 F2A B F3A -13.77(12) . . . . ?
Cs2 F2A B F1A 105.81(11) . . . . ?
Cs2 F2A B Cs1 45.79(11) . . . . ?
F3B Cs2 B F4A 83.6(4) 4_776 . . . ?
F3B Cs2 B F4A -112.46(16) 2_765 . . . ?
F3B Cs2 B F4A -96.4(4) . . . . ?
F3B Cs2 B F4A -178.59(17) 3_675 . . . ?
F3B Cs2 B F4A 1.41(17) 6_656 . . . ?
F3B Cs2 B F4A 67.54(16) 5_566 . . . ?
F2A Cs2 B F4A -98.14(14) 4_776 . . . ?
F2A Cs2 B F4A 179.14(13) 3_675 . . . ?
F2A Cs2 B F4A 81.86(14) . . . . ?
F2A Cs2 B F4A 106.89(14) 5_566 . . . ?
F2A Cs2 B F4A -73.11(14) 2_765 . . . ?
F2A Cs2 B F4A -0.86(13) 6_656 . . . ?
F3B Cs2 B F2B -32.4(3) 4_776 . . . ?
F3B Cs2 B F2B 131.6(2) 2_765 . . . ?
F3B Cs2 B F2B 147.7(3) . . . . ?
F3B Cs2 B F2B 65.4(3) 3_675 . . . ?
F3B Cs2 B F2B -114.6(3) 6_656 . . . ?
F3B Cs2 B F2B -48.4(2) 5_566 . . . ?
F2A Cs2 B F2B 145.9(2) 4_776 . . . ?
F2A Cs2 B F2B 63.2(2) 3_675 . . . ?
F2A Cs2 B F2B -34.1(2) . . . . ?
F2A Cs2 B F2B -9.1(2) 5_566 . . . ?
F2A Cs2 B F2B 170.9(2) 2_765 . . . ?
F2A Cs2 B F2B -116.8(2) 6_656 . . . ?
F3B Cs2 B F1B -136.8(5) 4_776 . . . ?
F3B Cs2 B F1B 27.1(4) 2_765 . . . ?
F3B Cs2 B F1B 43.2(5) . . . . ?
F3B Cs2 B F1B -39.0(4) 3_675 . . . ?
F3B Cs2 B F1B 141.0(4) 6_656 . . . ?
F3B Cs2 B F1B -152.9(4) 5_566 . . . ?
F2A Cs2 B F1B 41.5(4) 4_776 . . . ?
F2A Cs2 B F1B -41.3(4) 3_675 . . . ?
F2A Cs2 B F1B -138.5(4) . . . . ?
F2A Cs2 B F1B -113.5(4) 5_566 . . . ?
F2A Cs2 B F1B 66.5(4) 2_765 . . . ?
F2A Cs2 B F1B 138.7(4) 6_656 . . . ?
F3B Cs2 B F3B 179.996(2) 4_776 . . . ?
F3B Cs2 B F3B -16.1(3) 2_765 . . . ?
F3B Cs2 B F3B -82.2(4) 3_675 . . . ?
F3B Cs2 B F3B 97.8(4) 6_656 . . . ?
F3B Cs2 B F3B 163.9(3) 5_566 . . . ?
F2A Cs2 B F3B -1.8(3) 4_776 . . . ?
F2A Cs2 B F3B -84.5(3) 3_675 . . . ?
F2A Cs2 B F3B 178.2(3) . . . . ?
F2A Cs2 B F3B -156.7(3) 5_566 . . . ?
F2A Cs2 B F3B 23.3(3) 2_765 . . . ?
F2A Cs2 B F3B 95.5(3) 6_656 . . . ?
F3B Cs2 B F4B 74.9(3) 4_776 . . . ?
F3B Cs2 B F4B -121.1(2) 2_765 . . . ?
F3B Cs2 B F4B -105.1(3) . . . . ?
F3B Cs2 B F4B 172.7(3) 3_675 . . . ?
F3B Cs2 B F4B -7.3(3) 6_656 . . . ?
F3B Cs2 B F4B 58.9(2) 5_566 . . . ?
F2A Cs2 B F4B -106.8(2) 4_776 . . . ?
F2A Cs2 B F4B 170.5(2) 3_675 . . . ?
F2A Cs2 B F4B 73.2(2) . . . . ?
F2A Cs2 B F4B 98.2(2) 5_566 . . . ?
F2A Cs2 B F4B -81.8(2) 2_765 . . . ?
F2A Cs2 B F4B -9.5(2) 6_656 . . . ?
F3B Cs2 B F3A 166.0(3) 4_776 . . . ?
F3B Cs2 B F3A -30.06(11) 2_765 . . . ?
F3B Cs2 B F3A -14.0(3) . . . . ?
F3B Cs2 B F3A -96.19(14) 3_675 . . . ?
F3B Cs2 B F3A 83.81(14) 6_656 . . . ?
F3B Cs2 B F3A 149.94(11) 5_566 . . . ?
F2A Cs2 B F3A -15.73(14) 4_776 . . . ?
F2A Cs2 B F3A -98.46(10) 3_675 . . . ?
F2A Cs2 B F3A 164.26(14) . . . . ?
F2A Cs2 B F3A -170.71(10) 5_566 . . . ?
F2A Cs2 B F3A 9.29(10) 2_765 . . . ?
F2A Cs2 B F3A 81.54(10) 6_656 . . . ?
F3B Cs2 B F1A -95.8(3) 4_776 . . . ?
F3B Cs2 B F1A 68.15(10) 2_765 . . . ?
F3B Cs2 B F1A 84.2(3) . . . . ?
F3B Cs2 B F1A 2.01(15) 3_675 . . . ?
F3B Cs2 B F1A -177.99(15) 6_656 . . . ?
F3B Cs2 B F1A -111.86(10) 5_566 . . . ?
F2A Cs2 B F1A 82.47(11) 4_776 . . . ?
F2A Cs2 B F1A -0.25(9) 3_675 . . . ?
F2A Cs2 B F1A -97.53(11) . . . . ?
F2A Cs2 B F1A -72.51(9) 5_566 . . . ?
F2A Cs2 B F1A 107.50(9) 2_765 . . . ?
F2A Cs2 B F1A 179.75(9) 6_656 . . . ?
F3B Cs2 B F2A 1.8(3) 4_776 . . . ?
F3B Cs2 B F2A 165.68(12) 2_765 . . . ?
F3B Cs2 B F2A -178.2(3) . . . . ?
F3B Cs2 B F2A 99.55(16) 3_675 . . . ?
F3B Cs2 B F2A -80.45(16) 6_656 . . . ?
F3B Cs2 B F2A -14.32(12) 5_566 . . . ?
F2A Cs2 B F2A 180.0 4_776 . . . ?
F2A Cs2 B F2A 97.28(7) 3_675 . . . ?
F2A Cs2 B F2A 25.03(10) 5_566 . . . ?
F2A Cs2 B F2A -154.97(10) 2_765 . . . ?
F2A Cs2 B F2A -82.72(7) 6_656 . . . ?
F3B Cs2 B Cs1 -139.6(3) 4_776 . . . ?
F3B Cs2 B Cs1 24.29(5) 2_765 . . . ?
F3B Cs2 B Cs1 40.4(3) . . . . ?
F3B Cs2 B Cs1 -41.84(11) 3_675 . . . ?
F3B Cs2 B Cs1 138.16(11) 6_656 . . . ?
F3B Cs2 B Cs1 -155.71(5) 5_566 . . . ?
F2A Cs2 B Cs1 38.61(11) 4_776 . . . ?
F2A Cs2 B Cs1 -44.11(4) 3_675 . . . ?
F2A Cs2 B Cs1 -141.39(11) . . . . ?
F2A Cs2 B Cs1 -116.36(2) 5_566 . . . ?
F2A Cs2 B Cs1 63.64(2) 2_765 . . . ?
F2A Cs2 B Cs1 135.89(4) 6_656 . . . ?
F3B Cs1 B F4A -68.5(2) 4_777 . . . ?
F3B Cs1 B F4A 120.96(14) 2_765 . . . ?
F3B Cs1 B F4A -179.28(16) 3_675 . . . ?
F3B Cs1 B F4A 0.72(16) 6_657 . . . ?
F3B Cs1 B F4A -59.04(14) 5_567 . . . ?
F3B Cs1 B F4A 111.5(2) . . . . ?
F3A Cs1 B F4A -92.85(13) 4_777 . . . ?
F3A Cs1 B F4A 121.59(13) 2_765 . . . ?
F3A Cs1 B F4A -169.69(15) 3_675 . . . ?
F3A Cs1 B F4A 10.31(15) 6_657 . . . ?
F3A Cs1 B F4A -58.41(13) 5_567 . . . ?
F3A Cs1 B F4A 87.14(13) . . . . ?
F3B Cs1 B F2B 75.81(18) 4_777 . . . ?
F3B Cs1 B F2B -94.8(2) 2_765 . . . ?
F3B Cs1 B F2B -35.0(3) 3_675 . . . ?
F3B Cs1 B F2B 145.0(3) 6_657 . . . ?
F3B Cs1 B F2B 85.2(2) 5_567 . . . ?
F3B Cs1 B F2B -104.19(18) . . . . ?
F3A Cs1 B F2B 51.4(2) 4_777 . . . ?
F3A Cs1 B F2B -94.1(2) 2_765 . . . ?
F3A Cs1 B F2B -25.4(2) 3_675 . . . ?
F3A Cs1 B F2B 154.6(2) 6_657 . . . ?
F3A Cs1 B F2B 85.9(2) 5_567 . . . ?
F3A Cs1 B F2B -128.6(2) . . . . ?
F3B Cs1 B F1B -29.4(3) 4_777 . . . ?
F3B Cs1 B F1B 160.0(3) 2_765 . . . ?
F3B Cs1 B F1B -140.2(3) 3_675 . . . ?
F3B Cs1 B F1B 39.8(3) 6_657 . . . ?
F3B Cs1 B F1B -20.0(3) 5_567 . . . ?
F3B Cs1 B F1B 150.6(3) . . . . ?
F3A Cs1 B F1B -53.8(3) 4_777 . . . ?
F3A Cs1 B F1B 160.6(3) 2_765 . . . ?
F3A Cs1 B F1B -130.6(3) 3_675 . . . ?
F3A Cs1 B F1B 49.4(3) 6_657 . . . ?
F3A Cs1 B F1B -19.4(3) 5_567 . . . ?
F3A Cs1 B F1B 126.2(3) . . . . ?
F3B Cs1 B F3B 180.0 4_777 . . . ?
F3B Cs1 B F3B 9.4(2) 2_765 . . . ?
F3B Cs1 B F3B 69.2(3) 3_675 . . . ?
F3B Cs1 B F3B -110.8(3) 6_657 . . . ?
F3B Cs1 B F3B -170.6(2) 5_567 . . . ?
F3A Cs1 B F3B 155.6(2) 4_777 . . . ?
F3A Cs1 B F3B 10.1(2) 2_765 . . . ?
F3A Cs1 B F3B 78.8(2) 3_675 . . . ?
F3A Cs1 B F3B -101.2(2) 6_657 . . . ?
F3A Cs1 B F3B -169.9(2) 5_567 . . . ?
F3A Cs1 B F3B -24.4(2) . . . . ?
F3B Cs1 B F4B -114.9(3) 4_777 . . . ?
F3B Cs1 B F4B 74.6(4) 2_765 . . . ?
F3B Cs1 B F4B 134.3(4) 3_675 . . . ?
F3B Cs1 B F4B -45.7(4) 6_657 . . . ?
F3B Cs1 B F4B -105.4(4) 5_567 . . . ?
F3B Cs1 B F4B 65.1(3) . . . . ?
F3A Cs1 B F4B -139.3(4) 4_777 . . . ?
F3A Cs1 B F4B 75.2(4) 2_765 . . . ?
F3A Cs1 B F4B 143.9(4) 3_675 . . . ?
F3A Cs1 B F4B -36.1(4) 6_657 . . . ?
F3A Cs1 B F4B -104.8(4) 5_567 . . . ?
F3A Cs1 B F4B 40.7(4) . . . . ?
F3B Cs1 B F3A -155.6(2) 4_777 . . . ?
F3B Cs1 B F3A 33.81(11) 2_765 . . . ?
F3B Cs1 B F3A 93.58(13) 3_675 . . . ?
F3B Cs1 B F3A -86.42(13) 6_657 . . . ?
F3B Cs1 B F3A -146.19(11) 5_567 . . . ?
F3B Cs1 B F3A 24.4(2) . . . . ?
F3A Cs1 B F3A 180.002(1) 4_777 . . . ?
F3A Cs1 B F3A 34.45(10) 2_765 . . . ?
F3A Cs1 B F3A 103.17(13) 3_675 . . . ?
F3A Cs1 B F3A -76.83(13) 6_657 . . . ?
F3A Cs1 B F3A -145.55(10) 5_567 . . . ?
F3B Cs1 B F1A 19.5(2) 4_777 . . . ?
F3B Cs1 B F1A -151.06(12) 2_765 . . . ?
F3B Cs1 B F1A -91.30(15) 3_675 . . . ?
F3B Cs1 B F1A 88.70(15) 6_657 . . . ?
F3B Cs1 B F1A 28.94(12) 5_567 . . . ?
F3B Cs1 B F1A -160.5(2) . . . . ?
F3A Cs1 B F1A -4.88(14) 4_777 . . . ?
F3A Cs1 B F1A -150.43(11) 2_765 . . . ?
F3A Cs1 B F1A -81.71(13) 3_675 . . . ?
F3A Cs1 B F1A 98.29(13) 6_657 . . . ?
F3A Cs1 B F1A 29.57(11) 5_567 . . . ?
F3A Cs1 B F1A 175.12(14) . . . . ?
F3B Cs1 B F2A 111.7(2) 4_777 . . . ?
F3B Cs1 B F2A -58.86(11) 2_765 . . . ?
F3B Cs1 B F2A 0.91(14) 3_675 . . . ?
F3B Cs1 B F2A -179.09(14) 6_657 . . . ?
F3B Cs1 B F2A 121.14(11) 5_567 . . . ?
F3B Cs1 B F2A -68.3(2) . . . . ?
F3A Cs1 B F2A 87.33(11) 4_777 . . . ?
F3A Cs1 B F2A -58.23(10) 2_765 . . . ?
F3A Cs1 B F2A 10.50(12) 3_675 . . . ?
F3A Cs1 B F2A -169.50(12) 6_657 . . . ?
F3A Cs1 B F2A 121.77(10) 5_567 . . . ?
F3A Cs1 B F2A -92.67(11) . . . . ?
F3B Cs1 B Cs2 148.6(2) 4_777 . . . ?
F3B Cs1 B Cs2 -21.93(4) 2_765 . . . ?
F3B Cs1 B Cs2 37.83(9) 3_675 . . . ?
F3B Cs1 B Cs2 -142.17(9) 6_657 . . . ?
F3B Cs1 B Cs2 158.07(4) 5_567 . . . ?
F3B Cs1 B Cs2 -31.4(2) . . . . ?
F3A Cs1 B Cs2 124.25(10) 4_777 . . . ?
F3A Cs1 B Cs2 -21.30(2) 2_765 . . . ?
F3A Cs1 B Cs2 47.42(4) 3_675 . . . ?
F3A Cs1 B Cs2 -132.58(4) 6_657 . . . ?
F3A Cs1 B Cs2 158.70(2) 5_567 . . . ?
F3A Cs1 B Cs2 -55.75(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3B F2B 0.86 1.98 2.569(4) 124.9 2_765
N3 H3B F3A 0.86 2.20 2.894(4) 137.3 .
N3 H3B F3B 0.86 2.53 3.263(5) 143.3 .
N3 H3B F2A 0.86 2.60 3.206(3) 128.6 2_765
C3 H3A F1A 0.93 2.36 3.110(3) 137.6 6_657
C3 H3A F4A 0.93 2.78 3.180(4) 106.8 .
C3 H3A F1B 0.93 2.75 3.529(6) 142.2 .
C3 H3A F1B 0.93 2.36 2.914(5) 117.8 6_657

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.082

#===END

data_gab_a28y
_database_code_depnum_ccdc_archive 'CCDC 661176'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 B3 F12 Fe N10 Rb'
_chemical_formula_weight         782.22

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'
N N 0.0061 0.0033 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P -3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   13.3840(6)
_cell_length_b                   13.3840(6)
_cell_length_c                   9.3264(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1446.83(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2074
_cell_measurement_theta_min      4.6465
_cell_measurement_theta_max      32.5017

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    2.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <2%
_diffrn_reflns_number            5915
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.65
_diffrn_reflns_theta_max         32.58
_reflns_number_total             2882
_reflns_number_gt                1598
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0366P)²] where P=(Fo²+2Fc²)/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         2882
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Rb1 Rb 1.0000 1.0000 1.0000 0.04406(17) Uani 1 6 d S . .
Rb2 Rb 1.0000 1.0000 0.5000 0.04063(16) Uani 1 6 d S . .
Fe Fe 0.6667 0.3333 0.86316(5) 0.02612(14) Uani 1 3 d S . .
F1 F 0.76345(16) 0.90431(18) 0.85975(19) 0.0813(6) Uani 1 1 d . . .
F2 F 0.75924(14) 0.89172(15) 0.62126(17) 0.0669(5) Uani 1 1 d . . .
F3 F 0.87357(13) 0.84529(13) 0.74865(17) 0.0592(4) Uani 1 1 d . . .
F4 F 0.67952(15) 0.72744(15) 0.7514(2) 0.0856(6) Uani 1 1 d . . .
N N 0.6667 0.3333 1.2234(4) 0.0492(9) Uani 1 3 d S . .
N1 N 0.68374(16) 0.46942(16) 0.96808(18) 0.0348(4) Uani 1 1 d . . .
N2 N 0.78769(15) 0.45592(15) 0.74623(18) 0.0308(4) Uani 1 1 d . . .
N3 N 0.89008(18) 0.64002(18) 0.6980(2) 0.0541(6) Uani 1 1 d . . .
H3B H 0.9186 0.7134 0.7045 0.065 Uiso 1 1 calc R . .
C1 C 0.6619(3) 0.4378(3) 1.2300(2) 0.0562(7) Uani 1 1 d . . .
H1A H 0.7387 0.5013 1.2502 0.067 Uiso 1 1 calc R . .
H1B H 0.6127 0.4322 1.3096 0.067 Uiso 1 1 calc R . .
C2 C 0.6175(2) 0.4663(2) 1.0952(2) 0.0491(7) Uani 1 1 d . . .
H2A H 0.5370 0.4088 1.0813 0.059 Uiso 1 1 calc R . .
H2B H 0.6225 0.5407 1.1068 0.059 Uiso 1 1 calc R . .
C3 C 0.7532(2) 0.5676(2) 0.9116(3) 0.0414(6) Uani 1 1 d . . .
H3A H 0.7642 0.6371 0.9478 0.050 Uiso 1 1 calc R . .
C4 C 0.8121(2) 0.56017(18) 0.7876(2) 0.0377(5) Uani 1 1 d . . .
C5 C 0.8525(2) 0.4702(2) 0.6258(3) 0.0452(6) Uani 1 1 d . . .
H5A H 0.8531 0.4114 0.5732 0.054 Uiso 1 1 calc R . .
C6 C 0.9156(2) 0.5849(3) 0.5965(3) 0.0573(7) Uani 1 1 d . . .
H6A H 0.9667 0.6188 0.5205 0.069 Uiso 1 1 calc R . .
B B 0.7667(3) 0.8402(3) 0.7452(3) 0.0452(7) Uani 1 1 d . . .


_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
Rb1 F3 3.0237(16) . ?
Rb1 F3 3.0237(16) 4_777 ?
Rb1 F3 3.0237(16) 6_657 ?
Rb1 F3 3.0237(16) 3_675 ?
Rb1 F3 3.0237(16) 5_567 ?
Rb1 F3 3.0237(16) 2_765 ?
Rb1 F1 3.0528(19) . ?
Rb1 F1 3.0528(19) 4_777 ?
Rb1 F1 3.0528(19) 6_657 ?
Rb1 F1 3.0528(19) 3_675 ?
Rb1 F1 3.0528(19) 5_567 ?
Rb1 F1 3.0528(19) 2_765 ?
Rb2 F3 3.0042(16) 5_566 ?
Rb2 F3 3.0042(16) 2_765 ?
Rb2 F3 3.0042(16) 6_656 ?
Rb2 F3 3.0042(16) 3_675 ?
Rb2 F3 3.0042(16) . ?
Rb2 F3 3.0042(16) 4_776 ?
Rb2 F2 3.0154(17) 6_656 ?
Rb2 F2 3.0154(17) 3_675 ?
Rb2 F2 3.0154(17) . ?
Rb2 F2 3.0154(17) 4_776 ?
Rb2 F2 3.0154(17) 2_765 ?
Rb2 F2 3.0154(17) 5_566 ?
Fe N2 1.9614(17) 3_665 ?
Fe N2 1.9614(17) . ?
Fe N2 1.9614(17) 2_655 ?
Fe N1 1.9777(18) 3_665 ?
Fe N1 1.9777(18) 2_655 ?
Fe N1 1.9777(18) . ?
Fe N 3.360(4) . ?
F1 B 1.384(3) . ?
F2 B 1.375(3) . ?
F3 B 1.397(3) . ?
F4 B 1.372(3) . ?
N C1 1.433(3) 3_665 ?
N C1 1.433(3) 2_655 ?
N C1 1.433(3) . ?
N1 C3 1.283(3) . ?
N1 C2 1.468(3) . ?
N2 C4 1.322(3) . ?
N2 C5 1.373(3) . ?
N3 C6 1.345(4) . ?
N3 C4 1.347(3) . ?
C1 C2 1.519(3) . ?
C3 C4 1.430(3) . ?
C5 C6 1.359(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3 Rb1 F3 180.0 . 4_777 ?
F3 Rb1 F3 113.68(5) . 6_657 ?
F3 Rb1 F3 66.32(5) 4_777 6_657 ?
F3 Rb1 F3 66.32(5) . 3_675 ?
F3 Rb1 F3 113.68(5) 4_777 3_675 ?
F3 Rb1 F3 180.0 6_657 3_675 ?
F3 Rb1 F3 113.68(5) . 5_567 ?
F3 Rb1 F3 66.32(5) 4_777 5_567 ?
F3 Rb1 F3 66.32(5) 6_657 5_567 ?
F3 Rb1 F3 113.68(5) 3_675 5_567 ?
F3 Rb1 F3 66.32(5) . 2_765 ?
F3 Rb1 F3 113.68(5) 4_777 2_765 ?
F3 Rb1 F3 113.68(5) 6_657 2_765 ?
F3 Rb1 F3 66.32(5) 3_675 2_765 ?
F3 Rb1 F3 180.0 5_567 2_765 ?
F3 Rb1 F1 43.33(4) . . ?
F3 Rb1 F1 136.67(4) 4_777 . ?
F3 Rb1 F1 119.42(5) 6_657 . ?
F3 Rb1 F1 60.58(5) 3_675 . ?
F3 Rb1 F1 77.17(4) 5_567 . ?
F3 Rb1 F1 102.83(4) 2_765 . ?
F3 Rb1 F1 136.67(4) . 4_777 ?
F3 Rb1 F1 43.33(4) 4_777 4_777 ?
F3 Rb1 F1 60.58(5) 6_657 4_777 ?
F3 Rb1 F1 119.42(5) 3_675 4_777 ?
F3 Rb1 F1 102.83(4) 5_567 4_777 ?
F3 Rb1 F1 77.17(4) 2_765 4_777 ?
F1 Rb1 F1 180.0 . 4_777 ?
F3 Rb1 F1 77.17(4) . 6_657 ?
F3 Rb1 F1 102.83(4) 4_777 6_657 ?
F3 Rb1 F1 43.33(4) 6_657 6_657 ?
F3 Rb1 F1 136.67(4) 3_675 6_657 ?
F3 Rb1 F1 60.58(5) 5_567 6_657 ?
F3 Rb1 F1 119.42(5) 2_765 6_657 ?
F1 Rb1 F1 77.02(4) . 6_657 ?
F1 Rb1 F1 102.98(4) 4_777 6_657 ?
F3 Rb1 F1 102.83(4) . 3_675 ?
F3 Rb1 F1 77.17(4) 4_777 3_675 ?
F3 Rb1 F1 136.67(4) 6_657 3_675 ?
F3 Rb1 F1 43.33(4) 3_675 3_675 ?
F3 Rb1 F1 119.42(5) 5_567 3_675 ?
F3 Rb1 F1 60.58(5) 2_765 3_675 ?
F1 Rb1 F1 102.98(4) . 3_675 ?
F1 Rb1 F1 77.02(4) 4_777 3_675 ?
F1 Rb1 F1 180.0 6_657 3_675 ?
F3 Rb1 F1 119.42(5) . 5_567 ?
F3 Rb1 F1 60.58(5) 4_777 5_567 ?
F3 Rb1 F1 102.83(4) 6_657 5_567 ?
F3 Rb1 F1 77.17(4) 3_675 5_567 ?
F3 Rb1 F1 43.33(4) 5_567 5_567 ?
F3 Rb1 F1 136.67(4) 2_765 5_567 ?
F1 Rb1 F1 77.02(4) . 5_567 ?
F1 Rb1 F1 102.98(4) 4_777 5_567 ?
F1 Rb1 F1 102.98(4) 6_657 5_567 ?
F1 Rb1 F1 77.02(4) 3_675 5_567 ?
F3 Rb1 F1 60.58(5) . 2_765 ?
F3 Rb1 F1 119.42(5) 4_777 2_765 ?
F3 Rb1 F1 77.17(4) 6_657 2_765 ?
F3 Rb1 F1 102.83(4) 3_675 2_765 ?
F3 Rb1 F1 136.67(4) 5_567 2_765 ?
F3 Rb1 F1 43.33(4) 2_765 2_765 ?
F1 Rb1 F1 102.98(4) . 2_765 ?
F1 Rb1 F1 77.02(4) 4_777 2_765 ?
F1 Rb1 F1 77.02(4) 6_657 2_765 ?
F1 Rb1 F1 102.98(4) 3_675 2_765 ?
F1 Rb1 F1 180.0 5_567 2_765 ?
F3 Rb2 F3 180.0 5_566 2_765 ?
F3 Rb2 F3 66.81(5) 5_566 6_656 ?
F3 Rb2 F3 113.19(5) 2_765 6_656 ?
F3 Rb2 F3 113.19(5) 5_566 3_675 ?
F3 Rb2 F3 66.81(5) 2_765 3_675 ?
F3 Rb2 F3 180.00(4) 6_656 3_675 ?
F3 Rb2 F3 113.19(5) 5_566 . ?
F3 Rb2 F3 66.81(5) 2_765 . ?
F3 Rb2 F3 113.19(5) 6_656 . ?
F3 Rb2 F3 66.81(5) 3_675 . ?
F3 Rb2 F3 66.81(5) 5_566 4_776 ?
F3 Rb2 F3 113.19(5) 2_765 4_776 ?
F3 Rb2 F3 66.81(5) 6_656 4_776 ?
F3 Rb2 F3 113.19(5) 3_675 4_776 ?
F3 Rb2 F3 180.00(6) . 4_776 ?
F3 Rb2 F2 64.91(4) 5_566 6_656 ?
F3 Rb2 F2 115.09(4) 2_765 6_656 ?
F3 Rb2 F2 44.02(4) 6_656 6_656 ?
F3 Rb2 F2 135.98(4) 3_675 6_656 ?
F3 Rb2 F2 74.06(4) . 6_656 ?
F3 Rb2 F2 105.94(4) 4_776 6_656 ?
F3 Rb2 F2 115.09(4) 5_566 3_675 ?
F3 Rb2 F2 64.91(4) 2_765 3_675 ?
F3 Rb2 F2 135.98(4) 6_656 3_675 ?
F3 Rb2 F2 44.02(4) 3_675 3_675 ?
F3 Rb2 F2 105.94(4) . 3_675 ?
F3 Rb2 F2 74.06(4) 4_776 3_675 ?
F2 Rb2 F2 180.0 6_656 3_675 ?
F3 Rb2 F2 74.06(4) 5_566 . ?
F3 Rb2 F2 105.94(4) 2_765 . ?
F3 Rb2 F2 115.09(4) 6_656 . ?
F3 Rb2 F2 64.91(4) 3_675 . ?
F3 Rb2 F2 44.02(4) . . ?
F3 Rb2 F2 135.98(4) 4_776 . ?
F2 Rb2 F2 73.20(3) 6_656 . ?
F2 Rb2 F2 106.80(3) 3_675 . ?
F3 Rb2 F2 105.94(4) 5_566 4_776 ?
F3 Rb2 F2 74.06(4) 2_765 4_776 ?
F3 Rb2 F2 64.91(4) 6_656 4_776 ?
F3 Rb2 F2 115.09(4) 3_675 4_776 ?
F3 Rb2 F2 135.98(4) . 4_776 ?
F3 Rb2 F2 44.02(4) 4_776 4_776 ?
F2 Rb2 F2 106.80(3) 6_656 4_776 ?
F2 Rb2 F2 73.20(3) 3_675 4_776 ?
F2 Rb2 F2 180.0 . 4_776 ?
F3 Rb2 F2 135.98(4) 5_566 2_765 ?
F3 Rb2 F2 44.02(4) 2_765 2_765 ?
F3 Rb2 F2 74.06(4) 6_656 2_765 ?
F3 Rb2 F2 105.94(4) 3_675 2_765 ?
F3 Rb2 F2 64.91(4) . 2_765 ?
F3 Rb2 F2 115.09(4) 4_776 2_765 ?
F2 Rb2 F2 73.20(3) 6_656 2_765 ?
F2 Rb2 F2 106.80(3) 3_675 2_765 ?
F2 Rb2 F2 106.80(3) . 2_765 ?
F2 Rb2 F2 73.20(3) 4_776 2_765 ?
F3 Rb2 F2 44.02(4) 5_566 5_566 ?
F3 Rb2 F2 135.98(4) 2_765 5_566 ?
F3 Rb2 F2 105.94(4) 6_656 5_566 ?
F3 Rb2 F2 74.06(4) 3_675 5_566 ?
F3 Rb2 F2 115.09(4) . 5_566 ?
F3 Rb2 F2 64.91(4) 4_776 5_566 ?
F2 Rb2 F2 106.80(3) 6_656 5_566 ?
F2 Rb2 F2 73.20(3) 3_675 5_566 ?
F2 Rb2 F2 73.20(3) . 5_566 ?
F2 Rb2 F2 106.80(3) 4_776 5_566 ?
F2 Rb2 F2 180.0 2_765 5_566 ?
N2 Fe N2 92.08(7) 3_665 . ?
N2 Fe N2 92.08(7) 3_665 2_655 ?
N2 Fe N2 92.08(7) . 2_655 ?
N2 Fe N1 80.67(7) 3_665 3_665 ?
N2 Fe N1 89.76(7) . 3_665 ?
N2 Fe N1 172.59(7) 2_655 3_665 ?
N2 Fe N1 89.76(7) 3_665 2_655 ?
N2 Fe N1 172.59(7) . 2_655 ?
N2 Fe N1 80.67(7) 2_655 2_655 ?
N1 Fe N1 97.63(7) 3_665 2_655 ?
N2 Fe N1 172.59(8) 3_665 . ?
N2 Fe N1 80.67(7) . . ?
N2 Fe N1 89.76(7) 2_655 . ?
N1 Fe N1 97.63(7) 3_665 . ?
N1 Fe N1 97.63(7) 2_655 . ?
N2 Fe N 123.78(5) 3_665 . ?
N2 Fe N 123.78(5) . . ?
N2 Fe N 123.78(5) 2_655 . ?
N1 Fe N 60.34(5) 3_665 . ?
N1 Fe N 60.34(5) 2_655 . ?
N1 Fe N 60.34(5) . . ?
B F1 Rb1 104.06(15) . . ?
B F2 Rb2 103.17(15) . . ?
B F3 Rb2 103.06(15) . . ?
B F3 Rb1 105.05(15) . . ?
Rb2 F3 Rb1 101.36(5) . . ?
C1 N C1 119.82(3) 3_665 2_655 ?
C1 N C1 119.82(3) 3_665 . ?
C1 N C1 119.82(3) 2_655 . ?
C1 N Fe 92.47(17) 3_665 . ?
C1 N Fe 92.47(17) 2_655 . ?
C1 N Fe 92.47(17) . . ?
C3 N1 C2 118.62(19) . . ?
C3 N1 Fe 115.49(15) . . ?
C2 N1 Fe 125.68(15) . . ?
C4 N2 C5 106.65(19) . . ?
C4 N2 Fe 112.69(15) . . ?
C5 N2 Fe 140.47(16) . . ?
C6 N3 C4 108.0(2) . . ?
N C1 C2 115.0(2) . . ?
N1 C2 C1 111.6(2) . . ?
N1 C3 C4 113.8(2) . . ?
N2 C4 N3 109.9(2) . . ?
N2 C4 C3 117.1(2) . . ?
N3 C4 C3 133.0(2) . . ?
C6 C5 N2 108.3(2) . . ?
N3 C6 C5 107.1(2) . . ?
F4 B F2 110.6(2) . . ?
F4 B F1 112.1(2) . . ?
F2 B F1 107.8(2) . . ?
F4 B F3 109.9(2) . . ?
F2 B F3 108.9(2) . . ?
F1 B F3 107.5(2) . . ?
F4 B Rb2 133.69(19) . . ?
F2 B Rb2 54.91(12) . . ?
F1 B Rb2 114.22(17) . . ?
F3 B Rb2 54.65(12) . . ?
F4 B Rb1 128.76(18) . . ?
F2 B Rb1 120.64(17) . . ?
F1 B Rb1 54.33(13) . . ?
F3 B Rb1 53.23(13) . . ?
Rb2 B Rb1 80.28(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F3 Rb1 F1 B -1.20(15) . . . . ?
F3 Rb1 F1 B 178.80(15) 4_777 . . . ?
F3 Rb1 F1 B -95.45(16) 6_657 . . . ?
F3 Rb1 F1 B 84.55(16) 3_675 . . . ?
F3 Rb1 F1 B -148.50(17) 5_567 . . . ?
F3 Rb1 F1 B 31.50(17) 2_765 . . . ?
F1 Rb1 F1 B 132(100) 4_777 . . . ?
F1 Rb1 F1 B -86.17(14) 6_657 . . . ?
F1 Rb1 F1 B 93.83(14) 3_675 . . . ?
F1 Rb1 F1 B 166.99(17) 5_567 . . . ?
F1 Rb1 F1 B -13.01(17) 2_765 . . . ?
F3 Rb2 F2 B 157.81(17) 5_566 . . . ?
F3 Rb2 F2 B -22.19(17) 2_765 . . . ?
F3 Rb2 F2 B 103.69(16) 6_656 . . . ?
F3 Rb2 F2 B -76.31(16) 3_675 . . . ?
F3 Rb2 F2 B 5.57(15) . . . . ?
F3 Rb2 F2 B -174.43(15) 4_776 . . . ?
F2 Rb2 F2 B 89.80(14) 6_656 . . . ?
F2 Rb2 F2 B -90.20(14) 3_675 . . . ?
F2 Rb2 F2 B -178(100) 4_776 . . . ?
F2 Rb2 F2 B 23.79(17) 2_765 . . . ?
F2 Rb2 F2 B -156.21(17) 5_566 . . . ?
F3 Rb2 F3 B -34.64(16) 5_566 . . . ?
F3 Rb2 F3 B 145.36(16) 2_765 . . . ?
F3 Rb2 F3 B -108.23(17) 6_656 . . . ?
F3 Rb2 F3 B 71.77(17) 3_675 . . . ?
F3 Rb2 F3 B 3(45) 4_776 . . . ?
F2 Rb2 F3 B -87.61(16) 6_656 . . . ?
F2 Rb2 F3 B 92.39(16) 3_675 . . . ?
F2 Rb2 F3 B -5.48(15) . . . . ?
F2 Rb2 F3 B 174.52(15) 4_776 . . . ?
F2 Rb2 F3 B -166.18(17) 2_765 . . . ?
F2 Rb2 F3 B 13.82(17) 5_566 . . . ?
F3 Rb2 F3 Rb1 -143.206(12) 5_566 . . . ?
F3 Rb2 F3 Rb1 36.794(12) 2_765 . . . ?
F3 Rb2 F3 Rb1 143.206(12) 6_656 . . . ?
F3 Rb2 F3 Rb1 -36.794(12) 3_675 . . . ?
F3 Rb2 F3 Rb1 -106(100) 4_776 . . . ?
F2 Rb2 F3 Rb1 163.82(5) 6_656 . . . ?
F2 Rb2 F3 Rb1 -16.18(5) 3_675 . . . ?
F2 Rb2 F3 Rb1 -114.05(7) . . . . ?
F2 Rb2 F3 Rb1 65.95(7) 4_776 . . . ?
F2 Rb2 F3 Rb1 85.25(5) 2_765 . . . ?
F2 Rb2 F3 Rb1 -94.75(5) 5_566 . . . ?
F3 Rb1 F3 B -28(100) 4_777 . . . ?
F3 Rb1 F3 B 109.66(17) 6_657 . . . ?
F3 Rb1 F3 B -70.34(17) 3_675 . . . ?
F3 Rb1 F3 B 36.31(16) 5_567 . . . ?
F3 Rb1 F3 B -143.69(16) 2_765 . . . ?
F1 Rb1 F3 B 1.19(15) . . . . ?
F1 Rb1 F3 B -178.81(15) 4_777 . . . ?
F1 Rb1 F3 B 85.78(16) 6_657 . . . ?
F1 Rb1 F3 B -94.22(16) 3_675 . . . ?
F1 Rb1 F3 B -12.04(16) 5_567 . . . ?
F1 Rb1 F3 B 167.96(16) 2_765 . . . ?
F3 Rb1 F3 Rb2 79(100) 4_777 . . . ?
F3 Rb1 F3 Rb2 -143.325(11) 6_657 . . . ?
F3 Rb1 F3 Rb2 36.675(11) 3_675 . . . ?
F3 Rb1 F3 Rb2 143.325(12) 5_567 . . . ?
F3 Rb1 F3 Rb2 -36.675(12) 2_765 . . . ?
F1 Rb1 F3 Rb2 108.21(7) . . . . ?
F1 Rb1 F3 Rb2 -71.79(7) 4_777 . . . ?
F1 Rb1 F3 Rb2 -167.21(6) 6_657 . . . ?
F1 Rb1 F3 Rb2 12.79(6) 3_675 . . . ?
F1 Rb1 F3 Rb2 94.97(5) 5_567 . . . ?
F1 Rb1 F3 Rb2 -85.03(5) 2_765 . . . ?
N2 Fe N C1 61.58(14) 3_665 . . 3_665 ?
N2 Fe N C1 -58.42(14) . . . 3_665 ?
N2 Fe N C1 -178.42(14) 2_655 . . 3_665 ?
N1 Fe N C1 8.83(14) 3_665 . . 3_665 ?
N1 Fe N C1 128.83(14) 2_655 . . 3_665 ?
N1 Fe N C1 -111.17(14) . . . 3_665 ?
N2 Fe N C1 -58.42(14) 3_665 . . 2_655 ?
N2 Fe N C1 -178.42(14) . . . 2_655 ?
N2 Fe N C1 61.58(14) 2_655 . . 2_655 ?
N1 Fe N C1 -111.17(14) 3_665 . . 2_655 ?
N1 Fe N C1 8.83(14) 2_655 . . 2_655 ?
N1 Fe N C1 128.83(14) . . . 2_655 ?
N2 Fe N C1 -178.42(14) 3_665 . . . ?
N2 Fe N C1 61.58(14) . . . . ?
N2 Fe N C1 -58.42(14) 2_655 . . . ?
N1 Fe N C1 128.83(14) 3_665 . . . ?
N1 Fe N C1 -111.17(14) 2_655 . . . ?
N1 Fe N C1 8.83(14) . . . . ?
N2 Fe N1 C3 17.1(7) 3_665 . . . ?
N2 Fe N1 C3 4.79(17) . . . . ?
N2 Fe N1 C3 -87.36(17) 2_655 . . . ?
N1 Fe N1 C3 93.3(2) 3_665 . . . ?
N1 Fe N1 C3 -167.91(17) 2_655 . . . ?
N Fe N1 C3 142.68(19) . . . . ?
N2 Fe N1 C2 -168.3(5) 3_665 . . . ?
N2 Fe N1 C2 179.39(19) . . . . ?
N2 Fe N1 C2 87.23(18) 2_655 . . . ?
N1 Fe N1 C2 -92.12(15) 3_665 . . . ?
N1 Fe N1 C2 6.68(19) 2_655 . . . ?
N Fe N1 C2 -42.72(16) . . . . ?
N2 Fe N2 C4 177.43(15) 3_665 . . . ?
N2 Fe N2 C4 85.27(19) 2_655 . . . ?
N1 Fe N2 C4 -101.91(16) 3_665 . . . ?
N1 Fe N2 C4 73.1(6) 2_655 . . . ?
N1 Fe N2 C4 -4.14(15) . . . . ?
N Fe N2 C4 -48.65(17) . . . . ?
N2 Fe N2 C5 3.5(2) 3_665 . . . ?
N2 Fe N2 C5 -88.7(2) 2_655 . . . ?
N1 Fe N2 C5 84.1(2) 3_665 . . . ?
N1 Fe N2 C5 -100.8(6) 2_655 . . . ?
N1 Fe N2 C5 -178.1(2) . . . . ?
N Fe N2 C5 137.4(2) . . . . ?
C1 N C1 C2 115.0(3) 3_665 . . . ?
C1 N C1 C2 -73.5(4) 2_655 . . . ?
Fe N C1 C2 20.8(2) . . . . ?
C3 N1 C2 C1 -107.6(3) . . . . ?
Fe N1 C2 C1 78.0(3) . . . . ?
N C1 C2 N1 -54.9(3) . . . . ?
C2 N1 C3 C4 -179.4(2) . . . . ?
Fe N1 C3 C4 -4.4(3) . . . . ?
C5 N2 C4 N3 0.0(3) . . . . ?
Fe N2 C4 N3 -176.02(15) . . . . ?
C5 N2 C4 C3 179.1(2) . . . . ?
Fe N2 C4 C3 3.2(3) . . . . ?
C6 N3 C4 N2 0.2(3) . . . . ?
C6 N3 C4 C3 -178.8(3) . . . . ?
N1 C3 C4 N2 0.8(3) . . . . ?
N1 C3 C4 N3 179.7(2) . . . . ?
C4 N2 C5 C6 -0.1(3) . . . . ?
Fe N2 C5 C6 174.02(19) . . . . ?
C4 N3 C6 C5 -0.3(3) . . . . ?
N2 C5 C6 N3 0.3(3) . . . . ?
Rb2 F2 B F4 -129.6(2) . . . . ?
Rb2 F2 B F1 107.54(18) . . . . ?
Rb2 F2 B F3 -8.8(2) . . . . ?
Rb2 F2 B Rb1 49.00(17) . . . . ?
Rb1 F1 B F4 122.7(2) . . . . ?
Rb1 F1 B F2 -115.39(18) . . . . ?
Rb1 F1 B F3 1.9(2) . . . . ?
Rb1 F1 B Rb2 -56.58(16) . . . . ?
Rb2 F3 B F4 130.11(19) . . . . ?
Rb1 F3 B F4 -124.1(2) . . . . ?
Rb2 F3 B F2 8.8(2) . . . . ?
Rb1 F3 B F2 114.61(19) . . . . ?
Rb2 F3 B F1 -107.66(19) . . . . ?
Rb1 F3 B F1 -1.9(2) . . . . ?
Rb1 F3 B Rb2 105.76(9) . . . . ?
Rb2 F3 B Rb1 -105.76(9) . . . . ?
F3 Rb2 B F4 64.2(3) 5_566 . . . ?
F3 Rb2 B F4 -115.8(3) 2_765 . . . ?
F3 Rb2 B F4 -1.8(3) 6_656 . . . ?
F3 Rb2 B F4 178.2(3) 3_675 . . . ?
F3 Rb2 B F4 -84.2(3) . . . . ?
F3 Rb2 B F4 95.8(3) 4_776 . . . ?
F2 Rb2 B F4 1.8(2) 6_656 . . . ?
F2 Rb2 B F4 -178.2(2) 3_675 . . . ?
F2 Rb2 B F4 85.6(3) . . . . ?
F2 Rb2 B F4 -94.4(3) 4_776 . . . ?
F2 Rb2 B F4 -71.7(3) 2_765 . . . ?
F2 Rb2 B F4 108.3(3) 5_566 . . . ?
F3 Rb2 B F2 -21.36(16) 5_566 . . . ?
F3 Rb2 B F2 158.64(16) 2_765 . . . ?
F3 Rb2 B F2 -87.37(16) 6_656 . . . ?
F3 Rb2 B F2 92.63(16) 3_675 . . . ?
F3 Rb2 B F2 -169.8(3) . . . . ?
F3 Rb2 B F2 10.2(3) 4_776 . . . ?
F2 Rb2 B F2 -83.75(14) 6_656 . . . ?
F2 Rb2 B F2 96.25(14) 3_675 . . . ?
F2 Rb2 B F2 180.000(1) 4_776 . . . ?
F2 Rb2 B F2 -157.24(16) 2_765 . . . ?
F2 Rb2 B F2 22.76(16) 5_566 . . . ?
F3 Rb2 B F1 -116.68(18) 5_566 . . . ?
F3 Rb2 B F1 63.32(18) 2_765 . . . ?
F3 Rb2 B F1 177.31(16) 6_656 . . . ?
F3 Rb2 B F1 -2.69(16) 3_675 . . . ?
F3 Rb2 B F1 94.9(2) . . . . ?
F3 Rb2 B F1 -85.1(2) 4_776 . . . ?
F2 Rb2 B F1 -179.1(2) 6_656 . . . ?
F2 Rb2 B F1 0.9(2) 3_675 . . . ?
F2 Rb2 B F1 -95.3(2) . . . . ?
F2 Rb2 B F1 84.7(2) 4_776 . . . ?
F2 Rb2 B F1 107.43(18) 2_765 . . . ?
F2 Rb2 B F1 -72.57(18) 5_566 . . . ?
F3 Rb2 B F3 148.39(15) 5_566 . . . ?
F3 Rb2 B F3 -31.61(15) 2_765 . . . ?
F3 Rb2 B F3 82.39(18) 6_656 . . . ?
F3 Rb2 B F3 -97.61(18) 3_675 . . . ?
F3 Rb2 B F3 180.000(2) 4_776 . . . ?
F2 Rb2 B F3 86.00(15) 6_656 . . . ?
F2 Rb2 B F3 -94.00(15) 3_675 . . . ?
F2 Rb2 B F3 169.8(3) . . . . ?
F2 Rb2 B F3 -10.2(3) 4_776 . . . ?
F2 Rb2 B F3 12.51(15) 2_765 . . . ?
F2 Rb2 B F3 -167.49(15) 5_566 . . . ?
F3 Rb2 B Rb1 -160.15(5) 5_566 . . . ?
F3 Rb2 B Rb1 19.85(5) 2_765 . . . ?
F3 Rb2 B Rb1 133.85(5) 6_656 . . . ?
F3 Rb2 B Rb1 -46.15(5) 3_675 . . . ?
F3 Rb2 B Rb1 51.46(13) . . . . ?
F3 Rb2 B Rb1 -128.54(13) 4_776 . . . ?
F2 Rb2 B Rb1 137.46(6) 6_656 . . . ?
F2 Rb2 B Rb1 -42.54(6) 3_675 . . . ?
F2 Rb2 B Rb1 -138.79(18) . . . . ?
F2 Rb2 B Rb1 41.21(18) 4_776 . . . ?
F2 Rb2 B Rb1 63.97(5) 2_765 . . . ?
F2 Rb2 B Rb1 -116.03(5) 5_566 . . . ?
F3 Rb1 B F4 86.8(3) . . . . ?
F3 Rb1 B F4 -93.2(3) 4_777 . . . ?
F3 Rb1 B F4 5.8(3) 6_657 . . . ?
F3 Rb1 B F4 -174.2(3) 3_675 . . . ?
F3 Rb1 B F4 -60.2(2) 5_567 . . . ?
F3 Rb1 B F4 119.8(2) 2_765 . . . ?
F1 Rb1 B F4 -91.0(3) . . . . ?
F1 Rb1 B F4 89.0(3) 4_777 . . . ?
F1 Rb1 B F4 -2.3(2) 6_657 . . . ?
F1 Rb1 B F4 177.7(2) 3_675 . . . ?
F1 Rb1 B F4 -103.8(2) 5_567 . . . ?
F1 Rb1 B F4 76.2(2) 2_765 . . . ?
F3 Rb1 B F2 -91.6(2) . . . . ?
F3 Rb1 B F2 88.4(2) 4_777 . . . ?
F3 Rb1 B F2 -172.52(17) 6_657 . . . ?
F3 Rb1 B F2 7.48(17) 3_675 . . . ?
F3 Rb1 B F2 121.44(19) 5_567 . . . ?
F3 Rb1 B F2 -58.56(19) 2_765 . . . ?
F1 Rb1 B F2 90.6(3) . . . . ?
F1 Rb1 B F2 -89.4(3) 4_777 . . . ?
F1 Rb1 B F2 179.3(2) 6_657 . . . ?
F1 Rb1 B F2 -0.7(2) 3_675 . . . ?
F1 Rb1 B F2 77.84(19) 5_567 . . . ?
F1 Rb1 B F2 -102.16(19) 2_765 . . . ?
F3 Rb1 B F1 177.8(3) . . . . ?
F3 Rb1 B F1 -2.2(3) 4_777 . . . ?
F3 Rb1 B F1 96.84(16) 6_657 . . . ?
F3 Rb1 B F1 -83.16(16) 3_675 . . . ?
F3 Rb1 B F1 30.80(16) 5_567 . . . ?
F3 Rb1 B F1 -149.20(16) 2_765 . . . ?
F1 Rb1 B F1 180.000(2) 4_777 . . . ?
F1 Rb1 B F1 88.69(14) 6_657 . . . ?
F1 Rb1 B F1 -91.31(14) 3_675 . . . ?
F1 Rb1 B F1 -12.80(16) 5_567 . . . ?
F1 Rb1 B F1 167.20(16) 2_765 . . . ?
F3 Rb1 B F3 180.000(2) 4_777 . . . ?
F3 Rb1 B F3 -80.94(17) 6_657 . . . ?
F3 Rb1 B F3 99.06(17) 3_675 . . . ?
F3 Rb1 B F3 -146.97(14) 5_567 . . . ?
F3 Rb1 B F3 33.03(14) 2_765 . . . ?
F1 Rb1 B F3 -177.8(3) . . . . ?
F1 Rb1 B F3 2.2(3) 4_777 . . . ?
F1 Rb1 B F3 -89.09(15) 6_657 . . . ?
F1 Rb1 B F3 90.91(15) 3_675 . . . ?
F1 Rb1 B F3 169.42(14) 5_567 . . . ?
F1 Rb1 B F3 -10.58(14) 2_765 . . . ?
F3 Rb1 B Rb2 -52.78(13) . . . . ?
F3 Rb1 B Rb2 127.22(13) 4_777 . . . ?
F3 Rb1 B Rb2 -133.72(5) 6_657 . . . ?
F3 Rb1 B Rb2 46.28(5) 3_675 . . . ?
F3 Rb1 B Rb2 160.24(5) 5_567 . . . ?
F3 Rb1 B Rb2 -19.76(5) 2_765 . . . ?
F1 Rb1 B Rb2 129.44(18) . . . . ?
F1 Rb1 B Rb2 -50.56(18) 4_777 . . . ?
F1 Rb1 B Rb2 -141.87(6) 6_657 . . . ?
F1 Rb1 B Rb2 38.13(6) 3_675 . . . ?
F1 Rb1 B Rb2 116.64(5) 5_567 . . . ?
F1 Rb1 B Rb2 -63.36(5) 2_765 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3B F3 0.86 2.17 2.903(3) 142.9 .
N3 H3B F2 0.86 2.46 3.069(3) 128.1 2_765
N3 H3B F1 0.86 2.63 3.222(3) 127.4 2_765
C3 H3A F1 0.93 2.36 3.117(3) 139.0 6_657
C3 H3A F4 0.93 2.73 3.145(3) 107.8 .

_diffrn_measured_fraction_theta_max 0.817
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.931
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.063

#===END

data_ams21al2
_database_code_depnum_ccdc_archive 'CCDC 697083'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 B2 F8 Fe N10'
_chemical_formula_weight         609.94

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4059(3)
_cell_length_b                   22.7690(5)
_cell_length_c                   12.1650(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.168(3)
_cell_angle_gamma                90.00
_cell_volume                     2445.55(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12086
_cell_measurement_theta_min      4.6786
_cell_measurement_theta_max      32.5254

_exptl_crystal_description       chunk
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.34
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95944
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <2%
_diffrn_reflns_number            23219
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.69
_diffrn_reflns_theta_max         32.61
_reflns_number_total             8191
_reflns_number_gt                6395
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0650P)²+0.6454P] where P=(Fo²+2Fc²)/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         8191
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Fe Fe 0.66753(2) 0.649589(9) 0.199797(19) 0.01100(7) Uani 1 1 d . . .
F11 F 0.77307(14) 0.52309(5) 0.72239(10) 0.0311(3) Uani 1 1 d . . .
F12 F 0.74783(14) 0.61938(5) 0.76595(11) 0.0309(3) Uani 1 1 d . . .
F13 F 0.98111(15) 0.58270(5) 0.78903(14) 0.0406(3) Uani 1 1 d . . .
F14 F 0.85888(18) 0.55322(6) 0.91109(11) 0.0433(3) Uani 1 1 d . . .
F21 F 0.74257(18) 0.35101(5) 0.44740(14) 0.0446(3) Uani 1 1 d . . .
F22 F 0.77624(18) 0.44724(6) 0.49413(13) 0.0442(3) Uani 1 1 d . . .
F23 F 0.6814(3) 0.41947(11) 0.30595(15) 0.0900(7) Uani 1 1 d . . .
F24 F 0.93014(18) 0.40468(8) 0.41701(18) 0.0647(5) Uani 1 1 d . . .
N N 1.02795(16) 0.66681(6) 0.18622(13) 0.0180(3) Uani 1 1 d . . .
N1A N 0.69418(14) 0.66048(6) 0.04616(12) 0.0135(2) Uani 1 1 d . . .
N2A N 0.51490(14) 0.59347(6) 0.10732(12) 0.0139(2) Uani 1 1 d . . .
N3A N 0.36973(17) 0.56564(7) -0.06989(14) 0.0226(3) Uani 1 1 d . . .
H3AB H 0.3346 0.5616 -0.1465 0.027 Uiso 1 1 calc R . .
N1B N 0.79803(15) 0.71577(6) 0.27975(12) 0.0144(2) Uani 1 1 d . . .
N2B N 0.51434(14) 0.71230(6) 0.16180(12) 0.0140(2) Uani 1 1 d . . .
N3B N 0.46100(16) 0.80508(6) 0.18328(14) 0.0209(3) Uani 1 1 d . . .
H3BB H 0.4727 0.8422 0.2047 0.025 Uiso 1 1 calc R . .
N1C N 0.82263(14) 0.58766(6) 0.25906(12) 0.0135(2) Uani 1 1 d . . .
N2C N 0.62590(15) 0.62791(6) 0.34184(12) 0.0149(3) Uani 1 1 d . . .
N3C N 0.67418(17) 0.56782(7) 0.49280(13) 0.0224(3) Uani 1 1 d . . .
H3CB H 0.7172 0.5400 0.5437 0.027 Uiso 1 1 calc R . .
C1A C 0.96411(18) 0.67951(7) 0.06361(15) 0.0171(3) Uani 1 1 d . . .
H1AA H 0.9699 0.6435 0.0197 0.020 Uiso 1 1 calc R . .
H1AB H 1.0277 0.7097 0.0446 0.020 Uiso 1 1 calc R . .
C2A C 0.79901(17) 0.70119(7) 0.01929(15) 0.0165(3) Uani 1 1 d . . .
H2AA H 0.7942 0.7398 0.0553 0.020 Uiso 1 1 calc R . .
H2AB H 0.7658 0.7069 -0.0666 0.020 Uiso 1 1 calc R . .
C3A C 0.59730(18) 0.63278(7) -0.04088(14) 0.0162(3) Uani 1 1 d . . .
H3AA H 0.5946 0.6362 -0.1194 0.019 Uiso 1 1 calc R . .
C4A C 0.49425(18) 0.59637(7) -0.00683(14) 0.0153(3) Uani 1 1 d . . .
C5A C 0.3084(2) 0.54202(8) 0.00698(17) 0.0247(4) Uani 1 1 d . . .
H5AA H 0.2199 0.5184 -0.0119 0.030 Uiso 1 1 calc R . .
C6A C 0.39979(18) 0.55915(7) 0.11703(16) 0.0188(3) Uani 1 1 d . . .
H6AA H 0.3856 0.5489 0.1882 0.023 Uiso 1 1 calc R . .
C1B C 1.05898(18) 0.71290(8) 0.27184(16) 0.0205(3) Uani 1 1 d . . .
H1BA H 1.0452 0.7511 0.2306 0.025 Uiso 1 1 calc R . .
H1BB H 1.1666 0.7101 0.3229 0.025 Uiso 1 1 calc R . .
C2B C 0.96016(17) 0.71236(8) 0.34974(15) 0.0182(3) Uani 1 1 d . . .
H2BA H 0.9800 0.6759 0.3969 0.022 Uiso 1 1 calc R . .
H2BB H 0.9881 0.7461 0.4044 0.022 Uiso 1 1 calc R . .
C3B C 0.73100(18) 0.76603(7) 0.27361(15) 0.0175(3) Uani 1 1 d . . .
H3BA H 0.7822 0.8007 0.3100 0.021 Uiso 1 1 calc R . .
C4B C 0.57133(18) 0.76436(7) 0.20617(15) 0.0162(3) Uani 1 1 d . . .
C5B C 0.32768(19) 0.77828(8) 0.12087(17) 0.0222(3) Uani 1 1 d . . .
H5BA H 0.2305 0.7961 0.0921 0.027 Uiso 1 1 calc R . .
C6B C 0.36151(18) 0.72038(7) 0.10763(15) 0.0182(3) Uani 1 1 d . . .
H6BA H 0.2908 0.6910 0.0677 0.022 Uiso 1 1 calc R . .
C1C C 1.06499(17) 0.60683(7) 0.22421(15) 0.0171(3) Uani 1 1 d . . .
H1CA H 1.1239 0.6068 0.3091 0.021 Uiso 1 1 calc R . .
H1CB H 1.1307 0.5904 0.1834 0.021 Uiso 1 1 calc R . .
C2C C 0.92754(18) 0.56654(7) 0.20194(14) 0.0157(3) Uani 1 1 d . . .
H2CA H 0.8728 0.5637 0.1165 0.019 Uiso 1 1 calc R . .
H2CB H 0.9629 0.5267 0.2313 0.019 Uiso 1 1 calc R . .
C3C C 0.82390(18) 0.56111(7) 0.35318(14) 0.0171(3) Uani 1 1 d . . .
H3CA H 0.8906 0.5297 0.3879 0.021 Uiso 1 1 calc R . .
C4C C 0.71357(18) 0.58401(7) 0.40057(14) 0.0172(3) Uani 1 1 d . . .
C5C C 0.52537(19) 0.63971(8) 0.39852(15) 0.0193(3) Uani 1 1 d . . .
H5CA H 0.4482 0.6688 0.3762 0.023 Uiso 1 1 calc R . .
C6C C 0.5550(2) 0.60245(8) 0.49291(16) 0.0234(4) Uani 1 1 d . . .
H6CA H 0.5031 0.6010 0.5474 0.028 Uiso 1 1 calc R . .
B1 B 0.8389(3) 0.56926(9) 0.79755(18) 0.0239(4) Uani 1 1 d . . .
B2 B 0.7807(3) 0.40502(10) 0.4144(2) 0.0274(4) Uani 1 1 d . . .


_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 N2A 1.9611(13) . ?
Fe N2C 1.9619(13) . ?
Fe N2B 1.9671(13) . ?
Fe N1B 1.9748(13) . ?
Fe N1C 1.9776(13) . ?
Fe N1A 1.9851(13) . ?
Fe N 3.4727(14) . ?
F11 B1 1.391(2) . ?
F12 B1 1.399(2) . ?
F13 B1 1.410(2) . ?
F14 B1 1.378(2) . ?
F21 B2 1.379(3) . ?
F22 B2 1.376(3) . ?
F23 B2 1.368(3) . ?
F24 B2 1.395(3) . ?
N C1A 1.432(2) . ?
N C1B 1.436(2) . ?
N C1C 1.445(2) . ?
N1A C3A 1.298(2) . ?
N1A C2A 1.4698(19) . ?
N2A C4A 1.336(2) . ?
N2A C6A 1.373(2) . ?
N3A C4A 1.353(2) . ?
N3A C5A 1.367(2) . ?
N3A H3AB 0.8800 . ?
N1B C3B 1.296(2) . ?
N1B C2B 1.470(2) . ?
N2B C4B 1.336(2) . ?
N2B C6B 1.372(2) . ?
N3B C4B 1.347(2) . ?
N3B C5B 1.366(2) . ?
N3B H3BB 0.8800 . ?
N1C C3C 1.291(2) . ?
N1C C2C 1.4699(19) . ?
N2C C4C 1.336(2) . ?
N2C C5C 1.375(2) . ?
N3C C4C 1.349(2) . ?
N3C C6C 1.371(2) . ?
N3C H3CB 0.8800 . ?
C1A C2A 1.539(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.441(2) . ?
C3A H3AA 0.9500 . ?
C5A C6A 1.375(3) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C1B C2B 1.539(2) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.442(2) . ?
C3B H3BA 0.9500 . ?
C5B C6B 1.379(2) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C1C C2C 1.531(2) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.447(2) . ?
C3C H3CA 0.9500 . ?
C5C C6C 1.377(3) . ?
C5C H5CA 0.9500 . ?
C6C H6CA 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
N2A Fe N2C 90.71(6) . . ?
N2A Fe N2B 90.35(5) . . ?
N2C Fe N2B 92.13(6) . . ?
N2A Fe N1B 170.93(6) . . ?
N2C Fe N1B 92.12(6) . . ?
N2B Fe N1B 80.93(6) . . ?
N2A Fe N1C 92.67(5) . . ?
N2C Fe N1C 81.13(6) . . ?
N2B Fe N1C 172.63(6) . . ?
N1B Fe N1C 96.28(6) . . ?
N2A Fe N1A 81.16(5) . . ?
N2C Fe N1A 171.49(5) . . ?
N2B Fe N1A 90.46(5) . . ?
N1B Fe N1A 96.29(5) . . ?
N1C Fe N1A 96.64(5) . . ?
N2A Fe N 125.44(4) . . ?
N2C Fe N 124.39(5) . . ?
N2B Fe N 123.70(4) . . ?
N1B Fe N 59.08(4) . . ?
N1C Fe N 59.23(4) . . ?
N1A Fe N 59.93(5) . . ?
C1A N C1B 121.02(14) . . ?
C1A N C1C 119.47(13) . . ?
C1B N C1C 119.50(14) . . ?
C1A N Fe 90.39(9) . . ?
C1B N Fe 90.33(9) . . ?
C1C N Fe 90.56(9) . . ?
C3A N1A C2A 117.47(14) . . ?
C3A N1A Fe 115.24(11) . . ?
C2A N1A Fe 126.89(10) . . ?
C4A N2A C6A 106.33(14) . . ?
C4A N2A Fe 112.30(10) . . ?
C6A N2A Fe 139.87(12) . . ?
C4A N3A C5A 107.62(15) . . ?
C4A N3A H3AB 126.2 . . ?
C5A N3A H3AB 126.2 . . ?
C3B N1B C2B 117.83(14) . . ?
C3B N1B Fe 115.97(11) . . ?
C2B N1B Fe 126.12(10) . . ?
C4B N2B C6B 106.45(13) . . ?
C4B N2B Fe 112.94(10) . . ?
C6B N2B Fe 140.51(11) . . ?
C4B N3B C5B 107.56(14) . . ?
C4B N3B H3BB 126.2 . . ?
C5B N3B H3BB 126.2 . . ?
C3C N1C C2C 117.62(13) . . ?
C3C N1C Fe 115.93(11) . . ?
C2C N1C Fe 126.30(10) . . ?
C4C N2C C5C 106.40(14) . . ?
C4C N2C Fe 112.68(10) . . ?
C5C N2C Fe 140.62(12) . . ?
C4C N3C C6C 107.63(15) . . ?
C4C N3C H3CB 126.2 . . ?
C6C N3C H3CB 126.2 . . ?
N C1A C2A 116.08(13) . . ?
N C1A H1AA 108.3 . . ?
C2A C1A H1AA 108.3 . . ?
N C1A H1AB 108.3 . . ?
C2A C1A H1AB 108.3 . . ?
H1AA C1A H1AB 107.4 . . ?
N1A C2A C1A 113.15(13) . . ?
N1A C2A H2AA 108.9 . . ?
C1A C2A H2AA 108.9 . . ?
N1A C2A H2AB 108.9 . . ?
C1A C2A H2AB 108.9 . . ?
H2AA C2A H2AB 107.8 . . ?
N1A C3A C4A 113.45(14) . . ?
N1A C3A H3AA 123.3 . . ?
C4A C3A H3AA 123.3 . . ?
N2A C4A N3A 110.56(14) . . ?
N2A C4A C3A 117.15(14) . . ?
N3A C4A C3A 132.17(15) . . ?
N3A C5A C6A 106.53(15) . . ?
N3A C5A H5AA 126.7 . . ?
C6A C5A H5AA 126.7 . . ?
N2A C6A C5A 108.96(15) . . ?
N2A C6A H6AA 125.5 . . ?
C5A C6A H6AA 125.5 . . ?
N C1B C2B 115.21(14) . . ?
N C1B H1BA 108.5 . . ?
C2B C1B H1BA 108.5 . . ?
N C1B H1BB 108.5 . . ?
C2B C1B H1BB 108.5 . . ?
H1BA C1B H1BB 107.5 . . ?
N1B C2B C1B 111.65(14) . . ?
N1B C2B H2BA 109.3 . . ?
C1B C2B H2BA 109.3 . . ?
N1B C2B H2BB 109.3 . . ?
C1B C2B H2BB 109.3 . . ?
H2BA C2B H2BB 108.0 . . ?
N1B C3B C4B 113.57(14) . . ?
N1B C3B H3BA 123.2 . . ?
C4B C3B H3BA 123.2 . . ?
N2B C4B N3B 110.73(14) . . ?
N2B C4B C3B 116.57(14) . . ?
N3B C4B C3B 132.56(15) . . ?
N3B C5B C6B 106.71(14) . . ?
N3B C5B H5BA 126.6 . . ?
C6B C5B H5BA 126.6 . . ?
N2B C6B C5B 108.54(15) . . ?
N2B C6B H6BA 125.7 . . ?
C5B C6B H6BA 125.7 . . ?
N C1C C2C 114.44(13) . . ?
N C1C H1CA 108.6 . . ?
C2C C1C H1CA 108.7 . . ?
N C1C H1CB 108.7 . . ?
C2C C1C H1CB 108.6 . . ?
H1CA C1C H1CB 107.6 . . ?
N1C C2C C1C 112.57(13) . . ?
N1C C2C H2CA 109.1 . . ?
C1C C2C H2CA 109.1 . . ?
N1C C2C H2CB 109.1 . . ?
C1C C2C H2CB 109.1 . . ?
H2CA C2C H2CB 107.8 . . ?
N1C C3C C4C 113.33(14) . . ?
N1C C3C H3CA 123.3 . . ?
C4C C3C H3CA 123.3 . . ?
N2C C4C N3C 110.71(14) . . ?
N2C C4C C3C 116.87(14) . . ?
N3C C4C C3C 132.33(16) . . ?
N2C C5C C6C 108.73(15) . . ?
N2C C5C H5CA 125.6 . . ?
C6C C5C H5CA 125.6 . . ?
N3C C6C C5C 106.52(15) . . ?
N3C C6C H6CA 126.7 . . ?
C5C C6C H6CA 126.7 . . ?
F14 B1 F11 109.55(15) . . ?
F14 B1 F12 110.52(15) . . ?
F11 B1 F12 110.13(17) . . ?
F14 B1 F13 109.05(18) . . ?
F11 B1 F13 109.55(15) . . ?
F12 B1 F13 108.02(15) . . ?
F23 B2 F22 109.6(2) . . ?
F23 B2 F21 109.6(2) . . ?
F22 B2 F21 110.09(17) . . ?
F23 B2 F24 111.8(2) . . ?
F22 B2 F24 105.28(19) . . ?
F21 B2 F24 110.47(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2A Fe N C1A 58.06(11) . . . . ?
N2C Fe N C1A 178.44(9) . . . . ?
N2B Fe N C1A -60.86(10) . . . . ?
N1B Fe N C1A -112.52(10) . . . . ?
N1C Fe N C1A 127.14(10) . . . . ?
N1A Fe N C1A 7.11(9) . . . . ?
N2A Fe N C1B 179.09(10) . . . . ?
N2C Fe N C1B -60.54(11) . . . . ?
N2B Fe N C1B 60.16(11) . . . . ?
N1B Fe N C1B 8.50(10) . . . . ?
N1C Fe N C1B -111.84(11) . . . . ?
N1A Fe N C1B 128.14(11) . . . . ?
N2A Fe N C1C -61.41(11) . . . . ?
N2C Fe N C1C 58.96(11) . . . . ?
N2B Fe N C1C 179.66(9) . . . . ?
N1B Fe N C1C 128.00(11) . . . . ?
N1C Fe N C1C 7.66(9) . . . . ?
N1A Fe N C1C -112.36(10) . . . . ?
N2A Fe N1A C3A 6.23(11) . . . . ?
N2C Fe N1A C3A 23.7(4) . . . . ?
N2B Fe N1A C3A -84.05(12) . . . . ?
N1B Fe N1A C3A -164.98(11) . . . . ?
N1C Fe N1A C3A 97.92(12) . . . . ?
N Fe N1A C3A 146.42(13) . . . . ?
N2A Fe N1A C2A 178.74(13) . . . . ?
N2C Fe N1A C2A -163.8(3) . . . . ?
N2B Fe N1A C2A 88.45(12) . . . . ?
N1B Fe N1A C2A 7.52(13) . . . . ?
N1C Fe N1A C2A -89.58(12) . . . . ?
N Fe N1A C2A -41.08(11) . . . . ?
N2C Fe N2A C4A 175.01(11) . . . . ?
N2B Fe N2A C4A 82.88(11) . . . . ?
N1B Fe N2A C4A 66.8(4) . . . . ?
N1C Fe N2A C4A -103.84(11) . . . . ?
N1A Fe N2A C4A -7.54(11) . . . . ?
N Fe N2A C4A -50.39(12) . . . . ?
N2C Fe N2A C6A 11.67(17) . . . . ?
N2B Fe N2A C6A -80.46(17) . . . . ?
N1B Fe N2A C6A -96.5(4) . . . . ?
N1C Fe N2A C6A 92.82(17) . . . . ?
N1A Fe N2A C6A -170.87(17) . . . . ?
N Fe N2A C6A 146.27(15) . . . . ?
N2A Fe N1B C3B 17.1(4) . . . . ?
N2C Fe N1B C3B -91.01(12) . . . . ?
N2B Fe N1B C3B 0.81(12) . . . . ?
N1C Fe N1B C3B -172.31(12) . . . . ?
N1A Fe N1B C3B 90.27(12) . . . . ?
N Fe N1B C3B 139.45(13) . . . . ?
N2A Fe N1B C2B -166.4(3) . . . . ?
N2C Fe N1B C2B 85.53(13) . . . . ?
N2B Fe N1B C2B 177.34(13) . . . . ?
N1C Fe N1B C2B 4.22(13) . . . . ?
N1A Fe N1B C2B -93.20(13) . . . . ?
N Fe N1B C2B -44.02(11) . . . . ?
N2A Fe N2B C4B -177.60(12) . . . . ?
N2C Fe N2B C4B 91.68(12) . . . . ?
N1B Fe N2B C4B -0.13(11) . . . . ?
N1C Fe N2B C4B 68.1(4) . . . . ?
N1A Fe N2B C4B -96.43(12) . . . . ?
N Fe N2B C4B -43.08(13) . . . . ?
N2A Fe N2B C6B 6.70(18) . . . . ?
N2C Fe N2B C6B -84.02(18) . . . . ?
N1B Fe N2B C6B -175.84(18) . . . . ?
N1C Fe N2B C6B -107.6(4) . . . . ?
N1A Fe N2B C6B 87.87(18) . . . . ?
N Fe N2B C6B 141.21(16) . . . . ?
N2A Fe N1C C3C -87.72(12) . . . . ?
N2C Fe N1C C3C 2.58(12) . . . . ?
N2B Fe N1C C3C 26.4(5) . . . . ?
N1B Fe N1C C3C 93.76(12) . . . . ?
N1A Fe N1C C3C -169.13(12) . . . . ?
N Fe N1C C3C 141.90(13) . . . . ?
N2A Fe N1C C2C 87.57(12) . . . . ?
N2C Fe N1C C2C 177.88(13) . . . . ?
N2B Fe N1C C2C -158.3(4) . . . . ?
N1B Fe N1C C2C -90.95(12) . . . . ?
N1A Fe N1C C2C 6.17(13) . . . . ?
N Fe N1C C2C -42.80(11) . . . . ?
N2A Fe N2C C4C 90.57(12) . . . . ?
N2B Fe N2C C4C -179.05(12) . . . . ?
N1B Fe N2C C4C -98.05(12) . . . . ?
N1C Fe N2C C4C -2.02(11) . . . . ?
N1A Fe N2C C4C 73.3(4) . . . . ?
N Fe N2C C4C -44.76(13) . . . . ?
N2A Fe N2C C5C -81.97(18) . . . . ?
N2B Fe N2C C5C 8.40(18) . . . . ?
N1B Fe N2C C5C 89.40(18) . . . . ?
N1C Fe N2C C5C -174.57(19) . . . . ?
N1A Fe N2C C5C -99.2(4) . . . . ?
N Fe N2C C5C 142.69(16) . . . . ?
C1B N C1A C2A -68.78(19) . . . . ?
C1C N C1A C2A 112.69(16) . . . . ?
Fe N C1A C2A 21.83(13) . . . . ?
C3A N1A C2A C1A -110.70(16) . . . . ?
Fe N1A C2A C1A 76.94(16) . . . . ?
N C1A C2A N1A -56.22(19) . . . . ?
C2A N1A C3A C4A -176.85(13) . . . . ?
Fe N1A C3A C4A -3.60(17) . . . . ?
C6A N2A C4A N3A 0.54(18) . . . . ?
Fe N2A C4A N3A -168.35(11) . . . . ?
C6A N2A C4A C3A 176.93(14) . . . . ?
Fe N2A C4A C3A 8.03(17) . . . . ?
C5A N3A C4A N2A -0.12(19) . . . . ?
C5A N3A C4A C3A -175.79(17) . . . . ?
N1A C3A C4A N2A -3.0(2) . . . . ?
N1A C3A C4A N3A 172.42(16) . . . . ?
C4A N3A C5A C6A -0.3(2) . . . . ?
C4A N2A C6A C5A -0.75(18) . . . . ?
Fe N2A C6A C5A 163.19(14) . . . . ?
N3A C5A C6A N2A 0.7(2) . . . . ?
C1A N C1B C2B 112.60(18) . . . . ?
C1C N C1B C2B -68.87(19) . . . . ?
Fe N C1B C2B 21.96(14) . . . . ?
C3B N1B C2B C1B -101.94(17) . . . . ?
Fe N1B C2B C1B 81.58(16) . . . . ?
N C1B C2B N1B -57.7(2) . . . . ?
C2B N1B C3B C4B -178.09(13) . . . . ?
Fe N1B C3B C4B -1.26(18) . . . . ?
C6B N2B C4B N3B 0.48(19) . . . . ?
Fe N2B C4B N3B -176.67(11) . . . . ?
C6B N2B C4B C3B 176.66(14) . . . . ?
Fe N2B C4B C3B -0.49(18) . . . . ?
C5B N3B C4B N2B -0.5(2) . . . . ?
C5B N3B C4B C3B -175.83(18) . . . . ?
N1B C3B C4B N2B 1.2(2) . . . . ?
N1B C3B C4B N3B 176.31(17) . . . . ?
C4B N3B C5B C6B 0.3(2) . . . . ?
C4B N2B C6B C5B -0.30(19) . . . . ?
Fe N2B C6B C5B 175.57(14) . . . . ?
N3B C5B C6B N2B 0.0(2) . . . . ?
C1A N C1C C2C -68.38(18) . . . . ?
C1B N C1C C2C 113.07(16) . . . . ?
Fe N C1C C2C 22.38(13) . . . . ?
C3C N1C C2C C1C -103.91(16) . . . . ?
Fe N1C C2C C1C 80.87(16) . . . . ?
N C1C C2C N1C -58.12(18) . . . . ?
C2C N1C C3C C4C -178.23(13) . . . . ?
Fe N1C C3C C4C -2.51(18) . . . . ?
C5C N2C C4C N3C -0.65(19) . . . . ?
Fe N2C C4C N3C -175.73(11) . . . . ?
C5C N2C C4C C3C 176.41(14) . . . . ?
Fe N2C C4C C3C 1.34(18) . . . . ?
C6C N3C C4C N2C 0.6(2) . . . . ?
C6C N3C C4C C3C -175.91(18) . . . . ?
N1C C3C C4C N2C 0.8(2) . . . . ?
N1C C3C C4C N3C 177.05(18) . . . . ?
C4C N2C C5C C6C 0.50(19) . . . . ?
Fe N2C C5C C6C 173.33(14) . . . . ?
C4C N3C C6C C5C -0.2(2) . . . . ?
N2C C5C C6C N3C -0.2(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3A H3AB F23 0.88 1.94 2.764(2) 155.0 3_665
N3B H3BB F13 0.88 1.98 2.8375(19) 163.8 4_575
N3B H3BB F24 0.88 2.45 2.922(2) 114.5 2_655
N3B H3BB F12 0.88 2.62 3.0627(18) 111.9 4_575
N3C H3CB F11 0.88 2.09 2.8128(19) 139.0 .
N3C H3CB F22 0.88 2.32 2.907(2) 124.4 .

_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.080

#===END

data_ams21lt
_database_code_depnum_ccdc_archive 'CCDC 697084'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 B2 F8 Fe N10'
_chemical_formula_weight         609.94

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4643(3)
_cell_length_b                   22.8067(5)
_cell_length_c                   12.2058(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.189(3)
_cell_angle_gamma                90.00
_cell_volume                     2472.74(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    10794
_cell_measurement_theta_min      4.6592
_cell_measurement_theta_max      32.3924

_exptl_crystal_description       chunk
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(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_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <2%
_diffrn_reflns_number            19195
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.67
_diffrn_reflns_theta_max         32.48
_reflns_number_total             8185
_reflns_number_gt                6279
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. Both of the BF₄ anions
were disordered over two conformations. Both conformations of each
were tetrahedrally idealized with multiplicities constrained to sum to unity.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0876P)²+0.6050P] where P=(Fo²+2Fc²)/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         8185
_refine_ls_number_parameters     378
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
Fe Fe 0.666601(6) 0.649465(2) 0.198625(5) 0.01841(1) Uani 1 1 d . . .
F12 F 0.747568(17) 0.617589(5) 0.766472(17) 0.05460(11) Uani 1 1 d D A .
F11 F 0.77348(3) 0.523837(7) 0.720104(16) 0.06094(15) Uani 0.9628(5) 1 d PD A 1
F13 F 0.97612(1) 0.58225(1) 0.78659(2) 0.0725(1) Uani 0.9628(5) 1 d PD A 1
F14 F 0.85831(3) 0.55214(1) 0.90749(1) 0.0730(2) Uani 0.9628(5) 1 d PD A 1
F11B F 0.76437(8) 0.521907(9) 0.73037(5) 0.0403(11) Uiso 0.0372(5) 1 d PD A 2
F13B F 0.91481(2) 0.56331(2) 0.71826(2) 0.0403(11) Uiso 0.0372(5) 1 d PD A 2
F14B F 0.81322(6) 0.539418(12) 0.88472(2) 0.0403(11) Uiso 0.0372(5) 1 d PD A 2
F21 F 0.74121(3) 0.350244(7) 0.44584(2) 0.0830(2) Uani 0.9165(5) 1 d PD B 1
F22 F 0.77491(3) 0.445527(8) 0.492132(14) 0.07348(17) Uani 0.9165(5) 1 d PD B 1
F23 F 0.68043(3) 0.418238(13) 0.304377(15) 0.1730(4) Uani 0.9165(5) 1 d PD B 1
F24 F 0.923071(15) 0.401040(14) 0.40938(2) 0.1301(3) Uani 0.9165(5) 1 d PD B 1
F21B F 0.70550(2) 0.352913(7) 0.42033(3) 0.0659(7) Uiso 0.0835(5) 1 d PD B 2
F22B F 0.68571(2) 0.450743(8) 0.40391(3) 0.0659(7) Uiso 0.0835(5) 1 d PD B 2
F23B F 0.82092(2) 0.401417(16) 0.315270(12) 0.0659(7) Uiso 0.0835(5) 1 d PD B 2
F24B F 0.90552(2) 0.409656(15) 0.510317(18) 0.0659(7) Uiso 0.0835(5) 1 d PD B 2
N N 1.02348(5) 0.666712(19) 0.18460(4) 0.03084(11) Uani 1 1 d . . .
N1A N 0.69191(4) 0.660707(15) 0.04502(3) 0.02197(9) Uani 1 1 d . . .
N2A N 0.51423(4) 0.593668(15) 0.10604(3) 0.02248(9) Uani 1 1 d . . .
N3A N 0.37044(5) 0.56628(2) -0.07042(4) 0.03917(13) Uani 1 1 d . . .
H3AB H 0.3355 0.5624 -0.1468 0.047 Uiso 1 1 calc R . .
N1B N 0.79659(4) 0.715556(17) 0.27900(3) 0.02477(10) Uani 1 1 d . . .
N2B N 0.51372(4) 0.712006(16) 0.16206(3) 0.02365(9) Uani 1 1 d . . .
N3B N 0.46115(5) 0.804322(19) 0.18530(4) 0.03730(13) Uani 1 1 d . . .
H3BB H 0.4729 0.8413 0.2073 0.045 Uiso 1 1 calc R . .
N1C N 0.82160(4) 0.587517(16) 0.25723(3) 0.02292(9) Uani 1 1 d . . .
N2C N 0.62626(4) 0.627156(18) 0.34052(3) 0.02518(10) Uani 1 1 d . . .
N3C N 0.67491(5) 0.56713(2) 0.48994(4) 0.04065(13) Uani 1 1 d . . .
H3CB H 0.7178 0.5393 0.5404 0.049 Uiso 1 1 calc R . .
C1A C 0.96044(5) 0.67931(2) 0.06206(4) 0.02959(12) Uani 1 1 d . . .
H1AA H 0.9660 0.6433 0.0184 0.036 Uiso 1 1 calc R . .
H1AB H 1.0238 0.7094 0.0431 0.036 Uiso 1 1 calc R . .
C2A C 0.79628(5) 0.70111(2) 0.01827(4) 0.02902(12) Uani 1 1 d . . .
H2AA H 0.7919 0.7396 0.0543 0.035 Uiso 1 1 calc R . .
H2AB H 0.7630 0.7068 -0.0673 0.035 Uiso 1 1 calc R . .
C3A C 0.59539(5) 0.63316(2) -0.04155(4) 0.02598(11) Uani 1 1 d . . .
H3AA H 0.5921 0.6368 -0.1199 0.031 Uiso 1 1 calc R . .
C4A C 0.49405(5) 0.596707(19) -0.00755(4) 0.02536(11) Uani 1 1 d . . .
C5A C 0.30919(6) 0.54247(2) 0.00591(5) 0.04063(16) Uani 1 1 d . . .
H5AA H 0.2210 0.5190 -0.0133 0.049 Uiso 1 1 calc R . .
C6A C 0.40040(5) 0.55910(2) 0.11576(5) 0.03082(13) Uani 1 1 d . . .
H6AA H 0.3869 0.5484 0.1867 0.037 Uiso 1 1 calc R . .
C1B C 1.05430(5) 0.71281(2) 0.26994(5) 0.03583(14) Uani 1 1 d . . .
H1BA H 1.0396 0.7509 0.2287 0.043 Uiso 1 1 calc R . .
H1BB H 1.1615 0.7103 0.3203 0.043 Uiso 1 1 calc R . .
C2B C 0.95770(5) 0.71209(2) 0.34812(4) 0.03266(13) Uani 1 1 d . . .
H2BA H 0.9778 0.6756 0.3949 0.039 Uiso 1 1 calc R . .
H2BB H 0.9860 0.7457 0.4028 0.039 Uiso 1 1 calc R . .
C3B C 0.72898(5) 0.76527(2) 0.27373(4) 0.03031(12) Uani 1 1 d . . .
H3BA H 0.7794 0.7998 0.3105 0.036 Uiso 1 1 calc R . .
C4B C 0.57071(5) 0.76363(2) 0.20723(4) 0.02826(12) Uani 1 1 d . . .
C5B C 0.32903(6) 0.77783(2) 0.12288(5) 0.03961(15) Uani 1 1 d . . .
H5BA H 0.2324 0.7956 0.0945 0.048 Uiso 1 1 calc R . .
C6B C 0.36242(5) 0.72039(2) 0.10887(5) 0.03102(13) Uani 1 1 d . . .
H6BA H 0.2919 0.6912 0.0687 0.037 Uiso 1 1 calc R . .
C1C C 1.06107(5) 0.60716(2) 0.22214(4) 0.03077(13) Uani 1 1 d . . .
H1CA H 1.1198 0.6072 0.3068 0.037 Uiso 1 1 calc R . .
H1CB H 1.1264 0.5910 0.1813 0.037 Uiso 1 1 calc R . .
C2C C 0.92535(5) 0.56690(2) 0.19998(4) 0.02804(12) Uani 1 1 d . . .
H2CA H 0.8707 0.5642 0.1149 0.034 Uiso 1 1 calc R . .
H2CB H 0.9609 0.5271 0.2288 0.034 Uiso 1 1 calc R . .
C3C C 0.82295(5) 0.56090(2) 0.35048(4) 0.02975(13) Uani 1 1 d . . .
H3CA H 0.8894 0.5295 0.3847 0.036 Uiso 1 1 calc R . .
C4C C 0.71355(5) 0.58349(2) 0.39805(4) 0.02966(12) Uani 1 1 d . . .
C5C C 0.52673(5) 0.63856(3) 0.39796(4) 0.03398(13) Uani 1 1 d . . .
H5CA H 0.4497 0.6674 0.3763 0.041 Uiso 1 1 calc R . .
C6C C 0.55722(6) 0.60158(3) 0.49076(5) 0.04347(16) Uani 1 1 d . . .
H6CA H 0.5064 0.6000 0.5456 0.052 Uiso 1 1 calc R . .
B1 B 0.838570(17) 0.568929(7) 0.795183(12) 0.03939(17) Uani 1 1 d D . .
B2 B 0.779437(16) 0.403681(7) 0.412486(12) 0.0493(2) Uani 1 1 d D . .


_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 N2A 1.9624(3) . ?
Fe N2C 1.9648(4) . ?
Fe N2B 1.9701(4) . ?
Fe N1B 1.9786(4) . ?
Fe N1C 1.9838(4) . ?
Fe N1A 1.9871(4) . ?
Fe N 3.4629(5) . ?
F12 B1 1.3740(2) . ?
F11 B1 1.3738(2) . ?
F13 B1 1.3756(2) . ?
F14 B1 1.3725(2) . ?
F11B B1 1.3732(4) . ?
F11B F13B 1.7568(7) . ?
F13B B1 1.3734(3) . ?
F14B B1 1.3732(4) . ?
F21 B2 1.3724(2) . ?
F22 B2 1.3735(2) . ?
F23 B2 1.3697(2) . ?
F24 B2 1.3743(2) . ?
F21B B2 1.3732(2) . ?
F22B B2 1.3732(2) . ?
F23B B2 1.3734(3) . ?
F24B B2 1.3729(2) . ?
N C1A 1.4351(6) . ?
N C1B 1.4372(7) . ?
N C1C 1.4382(7) . ?
N1A C3A 1.2959(5) . ?
N1A C2A 1.4677(6) . ?
N2A C4A 1.3345(6) . ?
N2A C6A 1.3727(6) . ?
N3A C4A 1.3488(6) . ?
N3A C5A 1.3681(9) . ?
N3A H3AB 0.8800 . ?
N1B C3B 1.2925(6) . ?
N1B C2B 1.4681(5) . ?
N2B C4B 1.3325(6) . ?
N2B C6B 1.3664(5) . ?
N3B C4B 1.3479(6) . ?
N3B C5B 1.3607(6) . ?
N3B H3BB 0.8800 . ?
N1C C3C 1.2861(7) . ?
N1C C2C 1.4654(7) . ?
N2C C4C 1.3293(6) . ?
N2C C5C 1.3792(7) . ?
N3C C4C 1.3469(8) . ?
N3C C6C 1.3659(8) . ?
N3C H3CB 0.8800 . ?
C1A C2A 1.5406(6) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.4347(7) . ?
C3A H3AA 0.9500 . ?
C5A C6A 1.3741(7) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C1B C2B 1.5327(9) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.4369(6) . ?
C3B H3BA 0.9500 . ?
C5B C6B 1.3720(8) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C1C C2C 1.5253(7) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.4455(8) . ?
C3C H3CA 0.9500 . ?
C5C C6C 1.3609(8) . ?
C5C H5CA 0.9500 . ?
C6C H6CA 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
N2A Fe N2C 90.684(16) . . ?
N2A Fe N2B 90.158(15) . . ?
N2C Fe N2B 92.075(17) . . ?
N2A Fe N1B 170.787(14) . . ?
N2C Fe N1B 92.118(17) . . ?
N2B Fe N1B 80.974(15) . . ?
N2A Fe N1C 92.912(14) . . ?
N2C Fe N1C 80.919(17) . . ?
N2B Fe N1C 172.376(17) . . ?
N1B Fe N1C 96.195(15) . . ?
N2A Fe N1A 81.041(16) . . ?
N2C Fe N1A 171.300(15) . . ?
N2B Fe N1A 90.638(16) . . ?
N1B Fe N1A 96.472(16) . . ?
N1C Fe N1A 96.730(16) . . ?
N2A Fe N 125.496(15) . . ?
N2C Fe N 124.232(12) . . ?
N2B Fe N 123.999(14) . . ?
N1B Fe N 59.190(15) . . ?
N1C Fe N 59.086(14) . . ?
N1A Fe N 60.094(12) . . ?
B1 F11B F13B 50.24(2) . . ?
B1 F13B F11B 50.23(2) . . ?
C1A N C1B 121.08(4) . . ?
C1A N C1C 119.29(4) . . ?
C1B N C1C 119.59(4) . . ?
C1A N Fe 90.72(3) . . ?
C1B N Fe 90.27(3) . . ?
C1C N Fe 90.87(3) . . ?
C3A N1A C2A 117.52(4) . . ?
C3A N1A Fe 115.23(3) . . ?
C2A N1A Fe 126.91(3) . . ?
C4A N2A C6A 106.53(4) . . ?
C4A N2A Fe 112.20(3) . . ?
C6A N2A Fe 139.93(4) . . ?
C4A N3A C5A 107.76(4) . . ?
C4A N3A H3AB 126.1 . . ?
C5A N3A H3AB 126.1 . . ?
C3B N1B C2B 118.29(4) . . ?
C3B N1B Fe 115.54(3) . . ?
C2B N1B Fe 126.06(3) . . ?
C4B N2B C6B 106.33(4) . . ?
C4B N2B Fe 112.65(3) . . ?
C6B N2B Fe 140.92(3) . . ?
C4B N3B C5B 107.50(4) . . ?
C4B N3B H3BB 126.2 . . ?
C5B N3B H3BB 126.2 . . ?
C3C N1C C2C 117.83(4) . . ?
C3C N1C Fe 115.82(4) . . ?
C2C N1C Fe 126.19(3) . . ?
C4C N2C C5C 106.36(4) . . ?
C4C N2C Fe 112.66(4) . . ?
C5C N2C Fe 140.70(3) . . ?
C4C N3C C6C 107.66(5) . . ?
C4C N3C H3CB 126.2 . . ?
C6C N3C H3CB 126.2 . . ?
N C1A C2A 115.66(5) . . ?
N C1A H1AA 108.4 . . ?
C2A C1A H1AA 108.4 . . ?
N C1A H1AB 108.4 . . ?
C2A C1A H1AB 108.4 . . ?
H1AA C1A H1AB 107.4 . . ?
N1A C2A C1A 113.31(4) . . ?
N1A C2A H2AA 108.9 . . ?
C1A C2A H2AA 108.9 . . ?
N1A C2A H2AB 108.9 . . ?
C1A C2A H2AB 108.9 . . ?
H2AA C2A H2AB 107.7 . . ?
N1A C3A C4A 113.49(4) . . ?
N1A C3A H3AA 123.3 . . ?
C4A C3A H3AA 123.3 . . ?
N2A C4A N3A 110.45(5) . . ?
N2A C4A C3A 117.41(4) . . ?
N3A C4A C3A 131.97(4) . . ?
N3A C5A C6A 106.48(5) . . ?
N3A C5A H5AA 126.8 . . ?
C6A C5A H5AA 126.8 . . ?
N2A C6A C5A 108.77(5) . . ?
N2A C6A H6AA 125.6 . . ?
C5A C6A H6AA 125.6 . . ?
N C1B C2B 115.34(4) . . ?
N C1B H1BA 108.4 . . ?
C2B C1B H1BA 108.4 . . ?
N C1B H1BB 108.4 . . ?
C2B C1B H1BB 108.4 . . ?
H1BA C1B H1BB 107.5 . . ?
N1B C2B C1B 111.47(4) . . ?
N1B C2B H2BA 109.3 . . ?
C1B C2B H2BA 109.3 . . ?
N1B C2B H2BB 109.3 . . ?
C1B C2B H2BB 109.3 . . ?
H2BA C2B H2BB 108.0 . . ?
N1B C3B C4B 114.01(4) . . ?
N1B C3B H3BA 123.0 . . ?
C4B C3B H3BA 123.0 . . ?
N2B C4B N3B 110.63(4) . . ?
N2B C4B C3B 116.80(4) . . ?
N3B C4B C3B 132.44(4) . . ?
N3B C5B C6B 106.69(4) . . ?
N3B C5B H5BA 126.7 . . ?
C6B C5B H5BA 126.7 . . ?
N2B C6B C5B 108.85(4) . . ?
N2B C6B H6BA 125.6 . . ?
C5B C6B H6BA 125.6 . . ?
N C1C C2C 114.30(4) . . ?
N C1C H1CA 108.7 . . ?
C2C C1C H1CA 108.7 . . ?
N C1C H1CB 108.7 . . ?
C2C C1C H1CB 108.7 . . ?
H1CA C1C H1CB 107.6 . . ?
N1C C2C C1C 112.59(4) . . ?
N1C C2C H2CA 109.1 . . ?
C1C C2C H2CA 109.1 . . ?
N1C C2C H2CB 109.1 . . ?
C1C C2C H2CB 109.1 . . ?
H2CA C2C H2CB 107.8 . . ?
N1C C3C C4C 113.42(4) . . ?
N1C C3C H3CA 123.3 . . ?
C4C C3C H3CA 123.3 . . ?
N2C C4C N3C 110.46(5) . . ?
N2C C4C C3C 117.10(5) . . ?
N3C C4C C3C 132.36(5) . . ?
C6C C5C N2C 108.69(5) . . ?
C6C C5C H5CA 125.7 . . ?
N2C C5C H5CA 125.7 . . ?
C5C C6C N3C 106.83(5) . . ?
C5C C6C H6CA 126.6 . . ?
N3C C6C H6CA 126.6 . . ?
F14 B1 F11B 102.92(3) . . ?
F14 B1 F14B 21.471(18) . . ?
F11B B1 F14B 83.14(3) . . ?
F14 B1 F13B 137.24(2) . . ?
F11B B1 F13B 79.53(4) . . ?
F14B B1 F13B 140.86(3) . . ?
F14 B1 F11 109.418(17) . . ?
F11B B1 F11 7.53(3) . . ?
F14B B1 F11 90.154(18) . . ?
F13B B1 F11 72.22(2) . . ?
F14 B1 F12 109.719(19) . . ?
F11B B1 F12 109.45(2) . . ?
F14B B1 F12 109.42(2) . . ?
F13B B1 F12 109.39(2) . . ?
F11 B1 F12 109.707(14) . . ?
F14 B1 F13 109.362(17) . . ?
F11B B1 F13 115.97(4) . . ?
F14B B1 F13 126.78(2) . . ?
F13B B1 F13 40.018(16) . . ?
F11 B1 F13 109.435(19) . . ?
F12 B1 F13 109.185(17) . . ?
F23 B2 F21 109.771(17) . . ?
F23 B2 F24B 156.09(2) . . ?
F21 B2 F24B 93.963(18) . . ?
F23 B2 F21B 94.353(18) . . ?
F21 B2 F21B 15.790(13) . . ?
F24B B2 F21B 109.505(19) . . ?
F23 B2 F22B 61.834(18) . . ?
F21 B2 F22B 119.159(19) . . ?
F24B B2 F22B 109.47(2) . . ?
F21B B2 F22B 109.455(17) . . ?
F23 B2 F23B 58.754(16) . . ?
F21 B2 F23B 113.96(2) . . ?
F24B B2 F23B 109.473(17) . . ?
F21B B2 F23B 109.45(2) . . ?
F22B B2 F23B 109.47(2) . . ?
F23 B2 F22 109.596(17) . . ?
F21 B2 F22 109.346(18) . . ?
F24B B2 F22 62.967(17) . . ?
F21B B2 F22 113.29(2) . . ?
F22B B2 F22 48.219(15) . . ?
F23B B2 F22 136.53(2) . . ?
F23 B2 F24 109.78(2) . . ?
F21 B2 F24 109.498(19) . . ?
F24B B2 F24 57.125(16) . . ?
F21B B2 F24 119.85(2) . . ?
F22B B2 F24 130.64(2) . . ?
F23B B2 F24 52.708(14) . . ?
F22 B2 F24 108.830(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2A Fe N C1A 57.61(3) . . . . ?
N2C Fe N C1A 177.81(3) . . . . ?
N2B Fe N C1A -61.41(3) . . . . ?
N1B Fe N C1A -112.91(3) . . . . ?
N1C Fe N C1A 126.85(3) . . . . ?
N1A Fe N C1A 6.72(3) . . . . ?
N2A Fe N C1B 178.70(3) . . . . ?
N2C Fe N C1B -61.11(3) . . . . ?
N2B Fe N C1B 59.68(3) . . . . ?
N1B Fe N C1B 8.18(3) . . . . ?
N1C Fe N C1B -112.06(3) . . . . ?
N1A Fe N C1B 127.81(3) . . . . ?
N2A Fe N C1C -61.70(3) . . . . ?
N2C Fe N C1C 58.50(3) . . . . ?
N2B Fe N C1C 179.28(3) . . . . ?
N1B Fe N C1C 127.78(3) . . . . ?
N1C Fe N C1C 7.54(3) . . . . ?
N1A Fe N C1C -112.59(3) . . . . ?
N2A Fe N1A C3A 6.05(3) . . . . ?
N2C Fe N1A C3A 24.18(11) . . . . ?
N2B Fe N1A C3A -84.01(3) . . . . ?
N1B Fe N1A C3A -165.00(3) . . . . ?
N1C Fe N1A C3A 97.95(3) . . . . ?
N Fe N1A C3A 146.30(4) . . . . ?
N2A Fe N1A C2A 179.09(4) . . . . ?
N2C Fe N1A C2A -162.78(9) . . . . ?
N2B Fe N1A C2A 89.03(3) . . . . ?
N1B Fe N1A C2A 8.04(4) . . . . ?
N1C Fe N1A C2A -89.01(3) . . . . ?
N Fe N1A C2A -40.67(3) . . . . ?
N2C Fe N2A C4A 175.59(3) . . . . ?
N2B Fe N2A C4A 83.52(3) . . . . ?
N1B Fe N2A C4A 67.87(12) . . . . ?
N1C Fe N2A C4A -103.46(3) . . . . ?
N1A Fe N2A C4A -7.10(3) . . . . ?
N Fe N2A C4A -50.02(3) . . . . ?
N2C Fe N2A C6A 11.35(5) . . . . ?
N2B Fe N2A C6A -80.73(5) . . . . ?
N1B Fe N2A C6A -96.38(12) . . . . ?
N1C Fe N2A C6A 92.29(5) . . . . ?
N1A Fe N2A C6A -171.35(5) . . . . ?
N Fe N2A C6A 145.73(4) . . . . ?
N2A Fe N1B C3B 16.88(14) . . . . ?
N2C Fe N1B C3B -90.74(4) . . . . ?
N2B Fe N1B C3B 1.03(4) . . . . ?
N1C Fe N1B C3B -171.83(4) . . . . ?
N1A Fe N1B C3B 90.65(4) . . . . ?
N Fe N1B C3B 139.96(4) . . . . ?
N2A Fe N1B C2B -166.86(10) . . . . ?
N2C Fe N1B C2B 85.52(4) . . . . ?
N2B Fe N1B C2B 177.29(4) . . . . ?
N1C Fe N1B C2B 4.43(4) . . . . ?
N1A Fe N1B C2B -93.09(4) . . . . ?
N Fe N1B C2B -43.78(4) . . . . ?
N2A Fe N2B C4B -177.80(4) . . . . ?
N2C Fe N2B C4B 91.51(4) . . . . ?
N1B Fe N2B C4B -0.31(4) . . . . ?
N1C Fe N2B C4B 68.40(13) . . . . ?
N1A Fe N2B C4B -96.76(4) . . . . ?
N Fe N2B C4B -43.20(4) . . . . ?
N2A Fe N2B C6B 6.48(6) . . . . ?
N2C Fe N2B C6B -84.21(6) . . . . ?
N1B Fe N2B C6B -176.02(6) . . . . ?
N1C Fe N2B C6B -107.31(11) . . . . ?
N1A Fe N2B C6B 87.52(6) . . . . ?
N Fe N2B C6B 141.09(5) . . . . ?
N2A Fe N1C C3C -87.59(3) . . . . ?
N2C Fe N1C C3C 2.63(3) . . . . ?
N2B Fe N1C C3C 26.03(13) . . . . ?
N1B Fe N1C C3C 93.80(3) . . . . ?
N1A Fe N1C C3C -168.91(3) . . . . ?
N Fe N1C C3C 142.07(4) . . . . ?
N2A Fe N1C C2C 87.69(3) . . . . ?
N2C Fe N1C C2C 177.92(3) . . . . ?
N2B Fe N1C C2C -158.68(10) . . . . ?
N1B Fe N1C C2C -90.92(3) . . . . ?
N1A Fe N1C C2C 6.37(3) . . . . ?
N Fe N1C C2C -42.64(3) . . . . ?
N2A Fe N2C C4C 90.80(3) . . . . ?
N2B Fe N2C C4C -179.01(3) . . . . ?
N1B Fe N2C C4C -97.97(3) . . . . ?
N1C Fe N2C C4C -2.04(3) . . . . ?
N1A Fe N2C C4C 72.90(10) . . . . ?
N Fe N2C C4C -44.47(4) . . . . ?
N2A Fe N2C C5C -81.89(5) . . . . ?
N2B Fe N2C C5C 8.29(5) . . . . ?
N1B Fe N2C C5C 89.33(5) . . . . ?
N1C Fe N2C C5C -174.73(5) . . . . ?
N1A Fe N2C C5C -99.80(11) . . . . ?
N Fe N2C C5C 142.83(5) . . . . ?
C1B N C1A C2A -68.73(6) . . . . ?
C1C N C1A C2A 113.41(5) . . . . ?
Fe N C1A C2A 22.01(4) . . . . ?
C3A N1A C2A C1A -110.58(5) . . . . ?
Fe N1A C2A C1A 76.52(5) . . . . ?
N C1A C2A N1A -56.31(6) . . . . ?
C2A N1A C3A C4A -177.42(4) . . . . ?
Fe N1A C3A C4A -3.69(5) . . . . ?
C6A N2A C4A N3A 1.06(5) . . . . ?
Fe N2A C4A N3A -168.43(3) . . . . ?
C6A N2A C4A C3A 176.95(4) . . . . ?
Fe N2A C4A C3A 7.45(5) . . . . ?
C5A N3A C4A N2A -0.33(6) . . . . ?
C5A N3A C4A C3A -175.42(5) . . . . ?
N1A C3A C4A N2A -2.57(6) . . . . ?
N1A C3A C4A N3A 172.25(5) . . . . ?
C4A N3A C5A C6A -0.54(6) . . . . ?
C4A N2A C6A C5A -1.39(5) . . . . ?
Fe N2A C6A C5A 163.41(4) . . . . ?
N3A C5A C6A N2A 1.20(6) . . . . ?
C1A N C1B C2B 113.39(5) . . . . ?
C1C N C1B C2B -68.76(6) . . . . ?
Fe N C1B C2B 22.40(4) . . . . ?
C3B N1B C2B C1B -102.52(6) . . . . ?
Fe N1B C2B C1B 81.32(5) . . . . ?
N C1B C2B N1B -58.09(6) . . . . ?
C2B N1B C3B C4B -178.05(5) . . . . ?
Fe N1B C3B C4B -1.48(6) . . . . ?
C6B N2B C4B N3B 0.38(6) . . . . ?
Fe N2B C4B N3B -176.81(4) . . . . ?
C6B N2B C4B C3B 176.81(5) . . . . ?
Fe N2B C4B C3B -0.38(6) . . . . ?
C5B N3B C4B N2B -0.48(7) . . . . ?
C5B N3B C4B C3B -176.17(6) . . . . ?
N1B C3B C4B N2B 1.24(7) . . . . ?
N1B C3B C4B N3B 176.71(6) . . . . ?
C4B N3B C5B C6B 0.38(7) . . . . ?
C4B N2B C6B C5B -0.13(6) . . . . ?
Fe N2B C6B C5B 175.75(5) . . . . ?
N3B C5B C6B N2B -0.16(7) . . . . ?
C1A N C1C C2C -68.80(6) . . . . ?
C1B N C1C C2C 113.31(5) . . . . ?
Fe N C1C C2C 22.50(4) . . . . ?
C3C N1C C2C C1C -103.99(5) . . . . ?
Fe N1C C2C C1C 80.81(4) . . . . ?
N C1C C2C N1C -58.32(6) . . . . ?
C2C N1C C3C C4C -178.29(4) . . . . ?
Fe N1C C3C C4C -2.59(5) . . . . ?
C5C N2C C4C N3C -0.64(5) . . . . ?
Fe N2C C4C N3C -175.83(3) . . . . ?
C5C N2C C4C C3C 176.51(4) . . . . ?
Fe N2C C4C C3C 1.32(5) . . . . ?
C6C N3C C4C N2C 0.40(6) . . . . ?
C6C N3C C4C C3C -176.17(5) . . . . ?
N1C C3C C4C N2C 0.83(6) . . . . ?
N1C C3C C4C N3C 177.21(5) . . . . ?
C4C N2C C5C C6C 0.65(5) . . . . ?
Fe N2C C5C C6C 173.62(4) . . . . ?
N2C C5C C6C N3C -0.41(6) . . . . ?
C4C N3C C6C C5C 0.02(6) . . . . ?
F13B F11B B1 F14 -136.35(2) . . . . ?
F13B F11B B1 F14B -144.75(3) . . . . ?
F13B F11B B1 F11 13.71(17) . . . . ?
F13B F11B B1 F12 107.02(2) . . . . ?
F13B F11B B1 F13 -17.00(2) . . . . ?
F11B F13B B1 F14 97.77(3) . . . . ?
F11B F13B B1 F14B 65.20(4) . . . . ?
F11B F13B B1 F11 -1.87(2) . . . . ?
F11B F13B B1 F12 -107.09(2) . . . . ?
F11B F13B B1 F13 155.87(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3A H3AB F23 0.88 1.93 2.7500(5) 155.0 3_665
N3B H3BB F13 0.88 1.99 2.8496(5) 165.3 4_575
N3B H3BB F24 0.88 2.41 2.8768(6) 113.3 2_655
N3B H3BB F12 0.88 2.65 3.1019(5) 113.2 4_575
N3C H3CB F11 0.88 2.10 2.8158(5) 137.7 .
N3C H3CB F22 0.88 2.33 2.9276(5) 125.2 .

_diffrn_measured_fraction_theta_max 0.916
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.154
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.080

# Attachment 'CECB905061B.cif'

data_ams21aa
_database_code_depnum_ccdc_archive 'CCDC 697085'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H24 B2 F8 Fe N10'
_chemical_formula_weight         609.94

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8471(6)
_cell_length_b                   22.6507(11)
_cell_length_c                   12.5484(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.268(6)
_cell_angle_gamma                90.00
_cell_volume                     2608.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3795
_cell_measurement_theta_min      4.5041
_cell_measurement_theta_max      32.3969

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88107
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <2%
_diffrn_reflns_number            20100
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.2071
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.52
_diffrn_reflns_theta_max         32.46
_reflns_number_total             8460
_reflns_number_gt                2737
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. One of the BF₄ anions
was disordered over two conformations. Both conformations were tetrahedrally
idealized with multiplicities constrained to sum to unity.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0588P)²] where P=(Fo²+2Fc²)/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         8460
_refine_ls_number_parameters     381
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1763
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1283
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   0.796
_refine_ls_restrained_S_all      0.808
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Fe Fe 0.64922(3) 0.646181(14) 0.19295(2) 0.04848(10) Uani 1 1 d . . .
F12 F 0.73382(17) 0.60739(7) 0.76341(16) 0.1254(7) Uani 1 1 d D . .
F11 F 0.7742(2) 0.51590(7) 0.71677(13) 0.1230(7) Uani 1 1 d D . .
F13 F 0.8754(3) 0.54416(10) 0.89541(12) 0.1626(10) Uani 1 1 d D . .
F14 F 0.94793(17) 0.58335(10) 0.7661(2) 0.1723(10) Uani 1 1 d D . .
F21 F 0.7868(2) 0.43742(6) 0.48549(13) 0.1116(6) Uani 1 1 d D A .
F22A F 0.7311(3) 0.34661(10) 0.4403(3) 0.1494(16) Uani 0.677(3) 1 d PD A 1
F23A F 0.6991(4) 0.4102(2) 0.30366(19) 0.198(2) Uani 0.677(3) 1 d PD A 1
F24A F 0.92888(18) 0.3860(2) 0.4260(3) 0.1778(19) Uani 0.677(3) 1 d PD A 1
F22B F 0.8441(7) 0.34207(13) 0.4513(5) 0.147(4) Uani 0.323(3) 1 d PD A 2
F23B F 0.8384(4) 0.4147(3) 0.3298(3) 0.150(3) Uani 0.323(3) 1 d PD A 2
F24B F 0.6566(3) 0.3770(3) 0.3366(5) 0.169(4) Uani 0.323(3) 1 d PD A 2
N N 0.9437(2) 0.66984(9) 0.18714(16) 0.0665(6) Uani 1 1 d . . .
N1A N 0.66124(19) 0.65181(8) 0.02353(14) 0.0524(5) Uani 1 1 d . . .
N2A N 0.48656(19) 0.58318(8) 0.09252(14) 0.0529(5) Uani 1 1 d . . .
N3A N 0.3396(2) 0.56239(9) -0.08170(16) 0.0723(7) Uani 1 1 d . . .
H3AB H 0.3051 0.5599 -0.1551 0.087 Uiso 1 1 calc R . .
N1B N 0.7496(2) 0.72856(9) 0.26915(15) 0.0580(5) Uani 1 1 d . . .
N2B N 0.4676(2) 0.71008(8) 0.14608(15) 0.0562(5) Uani 1 1 d . . .
N3B N 0.4025(3) 0.80046(9) 0.1685(2) 0.0826(7) Uani 1 1 d . . .
H3BB H 0.4083 0.8367 0.1899 0.099 Uiso 1 1 calc R . .
N1C N 0.8183(2) 0.58346(9) 0.28151(18) 0.0666(6) Uani 1 1 d . . .
N2C N 0.5980(2) 0.62060(9) 0.34193(15) 0.0606(5) Uani 1 1 d . . .
N3C N 0.6559(3) 0.56286(11) 0.4911(2) 0.0970(8) Uani 1 1 d . . .
H3CB H 0.7022 0.5374 0.5422 0.116 Uiso 1 1 calc R . .
C1A C 0.9185(3) 0.66867(14) 0.0658(2) 0.0751(8) Uani 1 1 d . . .
H1AA H 0.9345 0.6290 0.0439 0.090 Uiso 1 1 calc R . .
H1AB H 0.9877 0.6946 0.0506 0.090 Uiso 1 1 calc R . .
C2A C 0.7653(3) 0.68798(12) -0.0051(2) 0.0688(7) Uani 1 1 d . . .
H2AA H 0.7522 0.7292 0.0099 0.083 Uiso 1 1 calc R . .
H2AB H 0.7490 0.6838 -0.0858 0.083 Uiso 1 1 calc R . .
C3A C 0.5652(3) 0.62136(11) -0.05397(18) 0.0568(7) Uani 1 1 d . . .
H3AA H 0.5608 0.6208 -0.1293 0.068 Uiso 1 1 calc R . .
C4A C 0.4647(2) 0.58816(10) -0.01770(19) 0.0531(6) Uani 1 1 d . . .
C5A C 0.2771(3) 0.54087(12) -0.0095(2) 0.0788(8) Uani 1 1 d . . .
H5AA H 0.1880 0.5215 -0.0299 0.095 Uiso 1 1 calc R . .
C6A C 0.3694(3) 0.55306(10) 0.0977(2) 0.0664(7) Uani 1 1 d . . .
H6AA H 0.3553 0.5425 0.1645 0.080 Uiso 1 1 calc R . .
C1B C 0.9784(3) 0.72768(13) 0.2399(2) 0.0737(8) Uani 1 1 d . . .
H1BA H 0.9446 0.7580 0.1816 0.088 Uiso 1 1 calc R . .
H1BB H 1.0832 0.7316 0.2770 0.088 Uiso 1 1 calc R . .
C2B C 0.9070(3) 0.73597(13) 0.3272(2) 0.0808(9) Uani 1 1 d . . .
H2BA H 0.9441 0.7071 0.3879 0.097 Uiso 1 1 calc R . .
H2BB H 0.9282 0.7751 0.3607 0.097 Uiso 1 1 calc R . .
C3B C 0.6661(3) 0.77194(11) 0.2570(2) 0.0656(7) Uani 1 1 d . . .
H3BA H 0.7009 0.8086 0.2884 0.079 Uiso 1 1 calc R . .
C4B C 0.5141(3) 0.76232(11) 0.1922(2) 0.0626(7) Uani 1 1 d . . .
C5B C 0.2810(3) 0.77195(14) 0.1055(3) 0.0885(9) Uani 1 1 d . . .
H5BA H 0.1871 0.7874 0.0769 0.106 Uiso 1 1 calc R . .
C6B C 0.3214(3) 0.71597(12) 0.0916(2) 0.0713(8) Uani 1 1 d . . .
H6BA H 0.2586 0.6863 0.0510 0.086 Uiso 1 1 calc R . .
C1C C 1.0319(3) 0.62226(13) 0.2532(2) 0.0815(9) Uani 1 1 d . . .
H1CA H 1.0778 0.6346 0.3322 0.098 Uiso 1 1 calc R . .
H1CB H 1.1082 0.6130 0.2241 0.098 Uiso 1 1 calc R . .
C2C C 0.9405(3) 0.56748(13) 0.2476(3) 0.0861(9) Uani 1 1 d . . .
H2CA H 0.9045 0.5518 0.1704 0.103 Uiso 1 1 calc R . .
H2CB H 0.9993 0.5374 0.2985 0.103 Uiso 1 1 calc R . .
C3C C 0.8099(3) 0.56149(13) 0.3710(3) 0.0778(9) Uani 1 1 d . . .
H3CA H 0.8782 0.5343 0.4147 0.093 Uiso 1 1 calc R . .
C4C C 0.6918(3) 0.57994(12) 0.4026(2) 0.0689(8) Uani 1 1 d . . .
C5C C 0.4994(3) 0.62820(13) 0.3937(2) 0.0780(8) Uani 1 1 d . . .
H5CA H 0.4202 0.6538 0.3696 0.094 Uiso 1 1 calc R . .
C6C C 0.5359(4) 0.59206(16) 0.4864(3) 0.0948(10) Uani 1 1 d . . .
H6CA H 0.4868 0.5884 0.5368 0.114 Uiso 1 1 calc R . .
B1 B 0.83078(18) 0.56255(7) 0.78588(13) 0.0886(11) Uani 1 1 d D . .
B2 B 0.78759(18) 0.39519(8) 0.40997(14) 0.0890(11) Uani 1 1 d D . .


_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 N1C 2.164(2) . ?
Fe N1B 2.1652(19) . ?
Fe N2A 2.1738(17) . ?
Fe N1A 2.1755(18) . ?
Fe N2C 2.184(2) . ?
Fe N2B 2.2084(18) . ?
Fe N 2.976(2) . ?
F12 B1 1.3518(10) . ?
F11 B1 1.3521(10) . ?
F13 B1 1.3481(10) . ?
F14 B1 1.3497(10) . ?
F21 B2 1.3486(8) . ?
F22A B2 1.3480(11) . ?
F23A B2 1.3461(11) . ?
F24A B2 1.3477(11) . ?
F22B B2 1.3478(11) . ?
F23B B2 1.3497(11) . ?
F24B B2 1.3490(11) . ?
N C1C 1.442(3) . ?
N C1A 1.451(3) . ?
N C1B 1.452(3) . ?
N1A C3A 1.284(3) . ?
N1A C2A 1.455(3) . ?
N2A C4A 1.325(3) . ?
N2A C6A 1.362(3) . ?
N3A C4A 1.336(3) . ?
N3A C5A 1.357(3) . ?
N3A H3AB 0.8600 . ?
N1B C3B 1.255(3) . ?
N1B C2B 1.463(3) . ?
N2B C4B 1.324(3) . ?
N2B C6B 1.358(3) . ?
N3B C5B 1.337(3) . ?
N3B C4B 1.343(3) . ?
N3B H3BB 0.8600 . ?
N1C C3C 1.258(3) . ?
N1C C2C 1.460(3) . ?
N2C C4C 1.331(3) . ?
N2C C5C 1.361(3) . ?
N3C C6C 1.337(4) . ?
N3C C4C 1.338(4) . ?
N3C H3CB 0.8600 . ?
C1A C2A 1.512(3) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A C4A 1.442(3) . ?
C3A H3AA 0.9300 . ?
C5A C6A 1.351(3) . ?
C5A H5AA 0.9300 . ?
C6A H6AA 0.9300 . ?
C1B C2B 1.513(4) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3B C4B 1.437(3) . ?
C3B H3BA 0.9300 . ?
C5B C6B 1.359(4) . ?
C5B H5BA 0.9300 . ?
C6B H6BA 0.9300 . ?
C1C C2C 1.519(4) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C3C C4C 1.420(4) . ?
C3C H3CA 0.9300 . ?
C5C C6C 1.360(4) . ?
C5C H5CA 0.9300 . ?
C6C H6CA 0.9300 . ?

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
N1C Fe N1B 101.30(7) . . ?
N1C Fe N2A 97.73(7) . . ?
N1B Fe N2A 160.76(7) . . ?
N1C Fe N1A 103.65(8) . . ?
N1B Fe N1A 101.72(7) . . ?
N2A Fe N1A 76.22(7) . . ?
N1C Fe N2C 76.10(9) . . ?
N1B Fe N2C 93.49(7) . . ?
N2A Fe N2C 88.38(7) . . ?
N1A Fe N2C 164.46(7) . . ?
N1C Fe N2B 164.79(8) . . ?
N1B Fe N2B 75.46(7) . . ?
N2A Fe N2B 85.44(7) . . ?
N1A Fe N2B 91.56(7) . . ?
N2C Fe N2B 89.17(8) . . ?
N1C Fe N 63.63(7) . . ?
N1B Fe N 64.06(7) . . ?
N2A Fe N 128.58(7) . . ?
N1A Fe N 64.31(6) . . ?
N2C Fe N 126.76(6) . . ?
N2B Fe N 125.30(7) . . ?
C1C N C1A 115.3(2) . . ?
C1C N C1B 114.77(19) . . ?
C1A N C1B 114.7(2) . . ?
C1C N Fe 103.88(16) . . ?
C1A N Fe 103.02(13) . . ?
C1B N Fe 102.81(15) . . ?
C3A N1A C2A 120.4(2) . . ?
C3A N1A Fe 115.00(16) . . ?
C2A N1A Fe 124.56(14) . . ?
C4A N2A C6A 105.80(19) . . ?
C4A N2A Fe 110.86(16) . . ?
C6A N2A Fe 139.47(16) . . ?
C4A N3A C5A 107.4(2) . . ?
C4A N3A H3AB 126.3 . . ?
C5A N3A H3AB 126.3 . . ?
C3B N1B C2B 120.0(2) . . ?
C3B N1B Fe 116.55(16) . . ?
C2B N1B Fe 123.39(16) . . ?
C4B N2B C6B 105.5(2) . . ?
C4B N2B Fe 110.54(15) . . ?
C6B N2B Fe 143.80(17) . . ?
C5B N3B C4B 107.8(2) . . ?
C5B N3B H3BB 126.1 . . ?
C4B N3B H3BB 126.1 . . ?
C3C N1C C2C 119.3(2) . . ?
C3C N1C Fe 115.5(2) . . ?
C2C N1C Fe 125.09(18) . . ?
C4C N2C C5C 106.4(2) . . ?
C4C N2C Fe 110.19(18) . . ?
C5C N2C Fe 143.25(18) . . ?
C6C N3C C4C 108.4(3) . . ?
C6C N3C H3CB 125.8 . . ?
C4C N3C H3CB 125.8 . . ?
N C1A C2A 111.5(2) . . ?
N C1A H1AA 109.3 . . ?
C2A C1A H1AA 109.3 . . ?
N C1A H1AB 109.3 . . ?
C2A C1A H1AB 109.3 . . ?
H1AA C1A H1AB 108.0 . . ?
N1A C2A C1A 109.5(2) . . ?
N1A C2A H2AA 109.8 . . ?
C1A C2A H2AA 109.8 . . ?
N1A C2A H2AB 109.8 . . ?
C1A C2A H2AB 109.8 . . ?
H2AA C2A H2AB 108.2 . . ?
N1A C3A C4A 116.2(2) . . ?
N1A C3A H3AA 121.9 . . ?
C4A C3A H3AA 121.9 . . ?
N2A C4A N3A 110.8(2) . . ?
N2A C4A C3A 120.22(19) . . ?
N3A C4A C3A 128.8(2) . . ?
C6A C5A N3A 106.6(2) . . ?
C6A C5A H5AA 126.7 . . ?
N3A C5A H5AA 126.7 . . ?
C5A C6A N2A 109.3(2) . . ?
C5A C6A H6AA 125.3 . . ?
N2A C6A H6AA 125.3 . . ?
N C1B C2B 110.3(2) . . ?
N C1B H1BA 109.6 . . ?
C2B C1B H1BA 109.6 . . ?
N C1B H1BB 109.6 . . ?
C2B C1B H1BB 109.6 . . ?
H1BA C1B H1BB 108.1 . . ?
N1B C2B C1B 108.2(2) . . ?
N1B C2B H2BA 110.1 . . ?
C1B C2B H2BA 110.1 . . ?
N1B C2B H2BB 110.1 . . ?
C1B C2B H2BB 110.1 . . ?
H2BA C2B H2BB 108.4 . . ?
N1B C3B C4B 116.9(2) . . ?
N1B C3B H3BA 121.6 . . ?
C4B C3B H3BA 121.6 . . ?
N2B C4B N3B 110.6(2) . . ?
N2B C4B C3B 120.5(2) . . ?
N3B C4B C3B 128.9(2) . . ?
N3B C5B C6B 106.6(2) . . ?
N3B C5B H5BA 126.7 . . ?
C6B C5B H5BA 126.7 . . ?
N2B C6B C5B 109.5(2) . . ?
N2B C6B H6BA 125.3 . . ?
C5B C6B H6BA 125.3 . . ?
N C1C C2C 111.1(2) . . ?
N C1C H1CA 109.4 . . ?
C2C C1C H1CA 109.4 . . ?
N C1C H1CB 109.4 . . ?
C2C C1C H1CB 109.4 . . ?
H1CA C1C H1CB 108.0 . . ?
N1C C2C C1C 108.7(2) . . ?
N1C C2C H2CA 109.9 . . ?
C1C C2C H2CA 109.9 . . ?
N1C C2C H2CB 109.9 . . ?
C1C C2C H2CB 109.9 . . ?
H2CA C2C H2CB 108.3 . . ?
N1C C3C C4C 117.3(2) . . ?
N1C C3C H3CA 121.4 . . ?
C4C C3C H3CA 121.4 . . ?
N2C C4C N3C 109.7(3) . . ?
N2C C4C C3C 120.8(3) . . ?
N3C C4C C3C 129.5(3) . . ?
C6C C5C N2C 108.6(3) . . ?
C6C C5C H5CA 125.7 . . ?
N2C C5C H5CA 125.7 . . ?
N3C C6C C5C 106.9(3) . . ?
N3C C6C H6CA 126.5 . . ?
C5C C6C H6CA 126.5 . . ?
F13 B1 F14 108.09(19) . . ?
F13 B1 F12 112.91(19) . . ?
F14 B1 F12 106.58(15) . . ?
F13 B1 F11 108.58(15) . . ?
F14 B1 F11 109.63(18) . . ?
F12 B1 F11 110.96(15) . . ?
F23A B2 F24A 116.7(3) . . ?
F23A B2 F22B 129.5(3) . . ?
F24A B2 F22B 62.9(3) . . ?
F23A B2 F22A 107.5(3) . . ?
F24A B2 F22A 109.9(3) . . ?
F22B B2 F22A 47.0(3) . . ?
F23A B2 F21 110.5(2) . . ?
F24A B2 F21 105.9(2) . . ?
F22B B2 F21 118.0(3) . . ?
F22A B2 F21 105.8(2) . . ?
F23A B2 F24B 44.4(4) . . ?
F24A B2 F24B 137.3(3) . . ?
F22B B2 F24B 98.6(4) . . ?
F22A B2 F24B 63.4(4) . . ?
F21 B2 F24B 116.6(3) . . ?
F23A B2 F23B 57.3(2) . . ?
F24A B2 F23B 61.4(3) . . ?
F22B B2 F23B 111.5(4) . . ?
F22A B2 F23B 141.2(3) . . ?
F21 B2 F23B 112.9(3) . . ?
F24B B2 F23B 96.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1C Fe N C1C -0.83(15) . . . . ?
N1B Fe N C1C 118.15(16) . . . . ?
N2A Fe N C1C -79.09(16) . . . . ?
N1A Fe N C1C -122.88(17) . . . . ?
N2C Fe N C1C 44.34(18) . . . . ?
N2B Fe N C1C 164.79(15) . . . . ?
N1C Fe N C1A 119.78(18) . . . . ?
N1B Fe N C1A -121.24(17) . . . . ?
N2A Fe N C1A 41.52(18) . . . . ?
N1A Fe N C1A -2.26(16) . . . . ?
N2C Fe N C1A 164.95(16) . . . . ?
N2B Fe N C1A -74.60(17) . . . . ?
N1C Fe N C1B -120.75(16) . . . . ?
N1B Fe N C1B -1.78(14) . . . . ?
N2A Fe N C1B 160.99(14) . . . . ?
N1A Fe N C1B 117.20(16) . . . . ?
N2C Fe N C1B -75.59(17) . . . . ?
N2B Fe N C1B 44.87(16) . . . . ?
N1C Fe N1A C3A 100.11(16) . . . . ?
N1B Fe N1A C3A -155.04(15) . . . . ?
N2A Fe N1A C3A 5.35(15) . . . . ?
N2C Fe N1A C3A 13.0(3) . . . . ?
N2B Fe N1A C3A -79.57(16) . . . . ?
N Fe N1A C3A 151.50(17) . . . . ?
N1C Fe N1A C2A -81.61(18) . . . . ?
N1B Fe N1A C2A 23.24(18) . . . . ?
N2A Fe N1A C2A -176.37(18) . . . . ?
N2C Fe N1A C2A -168.8(2) . . . . ?
N2B Fe N1A C2A 98.71(17) . . . . ?
N Fe N1A C2A -30.21(16) . . . . ?
N1C Fe N2A C4A -112.04(16) . . . . ?
N1B Fe N2A C4A 76.3(3) . . . . ?
N1A Fe N2A C4A -9.81(15) . . . . ?
N2C Fe N2A C4A 172.22(16) . . . . ?
N2B Fe N2A C4A 82.92(16) . . . . ?
N Fe N2A C4A -49.76(17) . . . . ?
N1C Fe N2A C6A 94.6(2) . . . . ?
N1B Fe N2A C6A -77.1(3) . . . . ?
N1A Fe N2A C6A -163.2(2) . . . . ?
N2C Fe N2A C6A 18.8(2) . . . . ?
N2B Fe N2A C6A -70.5(2) . . . . ?
N Fe N2A C6A 156.9(2) . . . . ?
N1C Fe N1B C3B -162.65(19) . . . . ?
N2A Fe N1B C3B 9.0(4) . . . . ?
N1A Fe N1B C3B 90.66(19) . . . . ?
N2C Fe N1B C3B -86.1(2) . . . . ?
N2B Fe N1B C3B 2.10(19) . . . . ?
N Fe N1B C3B 144.3(2) . . . . ?
N1C Fe N1B C2B 20.5(2) . . . . ?
N2A Fe N1B C2B -167.9(2) . . . . ?
N1A Fe N1B C2B -86.2(2) . . . . ?
N2C Fe N1B C2B 97.0(2) . . . . ?
N2B Fe N1B C2B -174.7(2) . . . . ?
N Fe N1B C2B -32.53(18) . . . . ?
N1C Fe N2B C4B 76.8(3) . . . . ?
N1B Fe N2B C4B -2.67(16) . . . . ?
N2A Fe N2B C4B 179.59(17) . . . . ?
N1A Fe N2B C4B -104.37(17) . . . . ?
N2C Fe N2B C4B 91.15(17) . . . . ?
N Fe N2B C4B -45.17(19) . . . . ?
N1C Fe N2B C6B -98.2(4) . . . . ?
N1B Fe N2B C6B -177.7(3) . . . . ?
N2A Fe N2B C6B 4.6(3) . . . . ?
N1A Fe N2B C6B 80.6(3) . . . . ?
N2C Fe N2B C6B -83.9(3) . . . . ?
N Fe N2B C6B 139.8(3) . . . . ?
N1B Fe N1C C3C 91.91(19) . . . . ?
N2A Fe N1C C3C -85.31(19) . . . . ?
N1A Fe N1C C3C -162.93(18) . . . . ?
N2C Fe N1C C3C 1.07(18) . . . . ?
N2B Fe N1C C3C 15.8(4) . . . . ?
N Fe N1C C3C 145.3(2) . . . . ?
N1B Fe N1C C2C -85.5(2) . . . . ?
N2A Fe N1C C2C 97.3(2) . . . . ?
N1A Fe N1C C2C 19.7(2) . . . . ?
N2C Fe N1C C2C -176.3(2) . . . . ?
N2B Fe N1C C2C -161.6(2) . . . . ?
N Fe N1C C2C -32.15(18) . . . . ?
N1C Fe N2C C4C -2.26(15) . . . . ?
N1B Fe N2C C4C -103.05(16) . . . . ?
N2A Fe N2C C4C 96.11(16) . . . . ?
N1A Fe N2C C4C 88.7(3) . . . . ?
N2B Fe N2C C4C -178.43(16) . . . . ?
N Fe N2C C4C -43.15(18) . . . . ?
N1C Fe N2C C5C -176.7(3) . . . . ?
N1B Fe N2C C5C 82.5(3) . . . . ?
N2A Fe N2C C5C -78.3(3) . . . . ?
N1A Fe N2C C5C -85.7(4) . . . . ?
N2B Fe N2C C5C 7.1(3) . . . . ?
N Fe N2C C5C 142.4(3) . . . . ?
C1C N C1A C2A 141.9(2) . . . . ?
C1B N C1A C2A -81.4(3) . . . . ?
Fe N C1A C2A 29.5(2) . . . . ?
C3A N1A C2A C1A -121.5(2) . . . . ?
Fe N1A C2A C1A 60.3(3) . . . . ?
N C1A C2A N1A -55.0(3) . . . . ?
C2A N1A C3A C4A -178.5(2) . . . . ?
Fe N1A C3A C4A -0.1(2) . . . . ?
C6A N2A C4A N3A -0.2(3) . . . . ?
Fe N2A C4A N3A -162.60(15) . . . . ?
C6A N2A C4A C3A 176.1(2) . . . . ?
Fe N2A C4A C3A 13.7(3) . . . . ?
C5A N3A C4A N2A 1.2(3) . . . . ?
C5A N3A C4A C3A -174.8(2) . . . . ?
N1A C3A C4A N2A -9.7(3) . . . . ?
N1A C3A C4A N3A 165.9(2) . . . . ?
C4A N3A C5A C6A -1.6(3) . . . . ?
N3A C5A C6A N2A 1.6(3) . . . . ?
C4A N2A C6A C5A -0.8(3) . . . . ?
Fe N2A C6A C5A 153.4(2) . . . . ?
C1C N C1B C2B -81.3(3) . . . . ?
C1A N C1B C2B 141.8(2) . . . . ?
Fe N C1B C2B 30.7(2) . . . . ?
C3B N1B C2B C1B -112.1(3) . . . . ?
Fe N1B C2B C1B 64.6(3) . . . . ?
N C1B C2B N1B -58.1(3) . . . . ?
C2B N1B C3B C4B 175.8(2) . . . . ?
Fe N1B C3B C4B -1.1(3) . . . . ?
C6B N2B C4B N3B 0.0(3) . . . . ?
Fe N2B C4B N3B -176.96(16) . . . . ?
C6B N2B C4B C3B -179.9(2) . . . . ?
Fe N2B C4B C3B 3.2(3) . . . . ?
C5B N3B C4B N2B 0.1(3) . . . . ?
C5B N3B C4B C3B 179.9(3) . . . . ?
N1B C3B C4B N2B -1.5(4) . . . . ?
N1B C3B C4B N3B 178.7(3) . . . . ?
C4B N3B C5B C6B -0.1(3) . . . . ?
C4B N2B C6B C5B -0.1(3) . . . . ?
Fe N2B C6B C5B 175.1(2) . . . . ?
N3B C5B C6B N2B 0.1(3) . . . . ?
C1A N C1C C2C -83.8(3) . . . . ?
C1B N C1C C2C 139.6(3) . . . . ?
Fe N C1C C2C 28.1(3) . . . . ?
C3C N1C C2C C1C -115.4(3) . . . . ?
Fe N1C C2C C1C 61.9(3) . . . . ?
N C1C C2C N1C -53.8(3) . . . . ?
C2C N1C C3C C4C 177.9(2) . . . . ?
Fe N1C C3C C4C 0.3(3) . . . . ?
C5C N2C C4C N3C -1.0(3) . . . . ?
Fe N2C C4C N3C -177.52(16) . . . . ?
C5C N2C C4C C3C 179.9(2) . . . . ?
Fe N2C C4C C3C 3.4(3) . . . . ?
C6C N3C C4C N2C 1.1(3) . . . . ?
C6C N3C C4C C3C -179.9(3) . . . . ?
N1C C3C C4C N2C -2.6(4) . . . . ?
N1C C3C C4C N3C 178.4(3) . . . . ?
C4C N2C C5C C6C 0.5(3) . . . . ?
Fe N2C C5C C6C 175.1(2) . . . . ?
C4C N3C C6C C5C -0.8(3) . . . . ?
N2C C5C C6C N3C 0.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3A H3AB F23A 0.86 1.97 2.742(4) 148.8 3_665
N3A H3AB F23B 0.86 2.21 3.013(4) 155.1 3_665
N3B H3BB F14 0.86 2.02 2.869(3) 169.9 4_575
N3B H3BB F12 0.86 2.56 3.158(3) 127.5 4_575
N3C H3CB F11 0.86 2.10 2.849(3) 145.2 .
N3C H3CB F21 0.86 2.60 3.131(3) 121.0 .

_diffrn_measured_fraction_theta_max 0.900
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.046

