# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'RSC Advances'
_journal_coden_cambridge         1500
_publ_contact_author_email       sbrooker@alkali.otago.ac.nz
_publ_contact_author_name        S.Brooker
_publ_author_name                S.Brooker

data_jo619c2c
_database_code_depnum_ccdc_archive 'CCDC 796801'
#TrackingRef '- jo619c2c.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H39 B2 F8 Fe N12 O1.50'
_chemical_formula_weight         965.32

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.047(10)
_cell_length_b                   23.329(10)
_cell_length_c                   17.388(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.974(13)
_cell_angle_gamma                90.00
_cell_volume                     9298(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    84(2)
_cell_measurement_reflns_used    781
_cell_measurement_theta_min      2.4915
_cell_measurement_theta_max      16.9295

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3960
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5238
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      84(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  'Bruker Kappa Apex II area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25950
_diffrn_reflns_av_R_equivalents  0.1815
_diffrn_reflns_av_sigmaI/netI    0.2712
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         23.81
_reflns_number_total             7138
_reflns_number_gt                2581
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

Entire complex [Fe(II)L}(BF4)2*0.25(Et2O)*0.25(H2O)*MeOH in the asymm. unit.
All non-H atoms ANIS, except for: the half occupancy solvent MeOH (O60-C60
and O70-C70, occupy same region of space so PART used), the quarter
occupany Et2O (O50-C51-C52; O50 on sym, geometry improved by dfix and dang
commands) and H2O (O80) molecules (which occupy the same region
of space so PART used), the disordered BF4 (B2 F21-F24 vs B25 F24,F26-F28 50:50,
sharing F24 which is full occupancy), and the non-pivot atoms of the three
of the four parts of two disordered phenyl rings
(0.75 occupancy C38-C42 and 0.25 occupancy C100-C104 and
C90-C94). In both cases the phenyl ring disorder occurs about a full
occupancy pivot atom (C6 or C37) such that each is 75:25 disordered over
two positions: C7-C11 and C100-C104; C38-C42 and C90-C94. SAME was used
to restrain the geometry of all 4 of these partial occup rings to be
like a full occupancy phenyl ring elsewhere in the structure; FLAT was
also employed on these rings. SAME was also used to restrain the
disordered BF4 molecule to be like the full occupancy BF4 B1-F14.
All H atoms calcd and ride except for those on the water and methanol
molecules which were found in the map, HIMP'ed and x, y, z fixed,
with U= 1.2(O).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7138
_refine_ls_number_parameters     586
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.2899
_refine_ls_R_factor_gt           0.1208
_refine_ls_wR_factor_ref         0.3960
_refine_ls_wR_factor_gt          0.3067
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_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
Fe1 Fe 0.78462(7) 0.48324(8) 0.79834(9) 0.0431(6) Uani 1 1 d . . .
N1 N 0.8260(4) 0.4117(5) 0.7978(6) 0.051(3) Uani 1 1 d . . .
N2 N 0.8381(4) 0.3739(5) 0.8560(6) 0.056(3) Uani 1 1 d . . .
H2X H 0.8345 0.3813 0.9049 0.067 Uiso 1 1 calc R . .
N3 N 0.8177(5) 0.4596(7) 0.6348(6) 0.069(4) Uani 1 1 d . . .
N4 N 0.7907(5) 0.4909(5) 0.6885(6) 0.055(3) Uani 1 1 d . . .
N5 N 0.7389(4) 0.5537(4) 0.7783(6) 0.048(3) Uani 1 1 d . . .
N6 N 0.7054(4) 0.5872(5) 0.8162(6) 0.048(3) Uani 1 1 d . . .
H6 H 0.7015 0.5837 0.8658 0.058 Uiso 1 1 calc R . .
N7 N 0.8561(4) 0.5256(4) 0.8309(5) 0.042(3) Uani 1 1 d . . .
N8 N 0.8964(5) 0.5560(5) 0.7990(5) 0.052(3) Uani 1 1 d . . .
H8X H 0.8975 0.5595 0.7488 0.063 Uiso 1 1 calc R . .
N9 N 0.7822(5) 0.4825(5) 0.9110(6) 0.055(3) Uani 1 1 d . . .
N10 N 0.7457(6) 0.4581(5) 0.9591(6) 0.060(3) Uani 1 1 d . . .
N11 N 0.7114(4) 0.4429(4) 0.7857(5) 0.048(3) Uani 1 1 d . . .
N12 N 0.6793(5) 0.4257(5) 0.7200(5) 0.051(3) Uani 1 1 d . . .
H12X H 0.6907 0.4307 0.6737 0.061 Uiso 1 1 calc R . .
C3 C 0.8568(6) 0.3222(6) 0.8296(9) 0.062(4) Uani 1 1 d . . .
H3 H 0.8666 0.2890 0.8598 0.074 Uiso 1 1 calc R . .
C4 C 0.8586(5) 0.3275(6) 0.7535(7) 0.044(3) Uani 1 1 d . A .
C5 C 0.8387(5) 0.3841(6) 0.7339(7) 0.046(3) Uani 1 1 d . . .
C6 C 0.8773(6) 0.2831(6) 0.7003(7) 0.064(4) Uani 1 1 d D . .
C7 C 0.9272(7) 0.2502(8) 0.7253(10) 0.071(7) Uani 0.75 1 d PD A 1
H7 H 0.9488 0.2585 0.7736 0.085 Uiso 0.75 1 calc PR A 1
C8 C 0.9452(9) 0.2049(9) 0.6786(11) 0.080(8) Uani 0.75 1 d PD A 1
H8 H 0.9779 0.1817 0.6954 0.096 Uiso 0.75 1 calc PR A 1
C9 C 0.9123(9) 0.1955(9) 0.6055(10) 0.069(7) Uani 0.75 1 d PD A 1
H9 H 0.9247 0.1669 0.5721 0.083 Uiso 0.75 1 calc PR A 1
C10 C 0.8641(11) 0.2261(9) 0.5826(11) 0.086(7) Uani 0.75 1 d PD A 1
H10 H 0.8427 0.2183 0.5341 0.103 Uiso 0.75 1 calc PR A 1
C11 C 0.8452(9) 0.2696(8) 0.6304(9) 0.082(8) Uani 0.75 1 d PD A 1
H11 H 0.8103 0.2900 0.6147 0.099 Uiso 0.75 1 calc PR A 1
C100 C 0.9255(18) 0.245(2) 0.707(2) 0.066(2) Uiso 0.25 1 d PD A 2
H100 H 0.9509 0.2434 0.7537 0.080 Uiso 0.25 1 calc PR A 2
C101 C 0.936(3) 0.209(3) 0.644(3) 0.066(2) Uiso 0.25 1 d PD A 2
H101 H 0.9683 0.1840 0.6467 0.080 Uiso 0.25 1 calc PR A 2
C102 C 0.896(3) 0.212(3) 0.576(3) 0.066(2) Uiso 0.25 1 d PD A 2
H102 H 0.9009 0.1872 0.5343 0.080 Uiso 0.25 1 calc PR A 2
C103 C 0.850(2) 0.249(3) 0.568(2) 0.066(2) Uiso 0.25 1 d PD A 2
H103 H 0.8248 0.2505 0.5214 0.080 Uiso 0.25 1 calc PR A 2
C104 C 0.842(2) 0.286(2) 0.630(2) 0.066(2) Uiso 0.25 1 d PD A 2
H104 H 0.8115 0.3134 0.6243 0.080 Uiso 0.25 1 calc PR A 2
C12 C 0.8371(5) 0.4124(7) 0.6615(8) 0.057(4) Uani 1 1 d . . .
H12 H 0.8550 0.3906 0.6244 0.068 Uiso 1 1 calc R . .
C13 C 0.7653(6) 0.5379(7) 0.6517(8) 0.061(4) Uani 1 1 d . . .
H13 H 0.7680 0.5468 0.5988 0.074 Uiso 1 1 calc R . .
C14 C 0.7333(5) 0.5729(6) 0.7036(6) 0.042(3) Uani 1 1 d . . .
C15 C 0.6947(5) 0.6193(6) 0.6952(6) 0.047(3) Uani 1 1 d . . .
C16 C 0.6782(5) 0.6271(6) 0.7705(7) 0.052(4) Uani 1 1 d . . .
H16 H 0.6524 0.6557 0.7860 0.062 Uiso 1 1 calc R . .
C17 C 0.6744(5) 0.6527(5) 0.6276(7) 0.044(3) Uani 1 1 d . . .
C18 C 0.7107(6) 0.6684(6) 0.5724(8) 0.066(4) Uani 1 1 d . . .
H18 H 0.7504 0.6567 0.5771 0.079 Uiso 1 1 calc R . .
C19 C 0.6881(8) 0.7014(7) 0.5106(8) 0.081(5) Uani 1 1 d . . .
H19 H 0.7130 0.7124 0.4730 0.097 Uiso 1 1 calc R . .
C20 C 0.6307(9) 0.7189(8) 0.5013(11) 0.094(6) Uani 1 1 d . . .
H20 H 0.6170 0.7431 0.4594 0.112 Uiso 1 1 calc R . .
C21 C 0.5953(8) 0.7018(7) 0.5511(11) 0.084(6) Uani 1 1 d . . .
H21 H 0.5551 0.7112 0.5424 0.100 Uiso 1 1 calc R . .
C22 C 0.6154(6) 0.6699(6) 0.6169(9) 0.069(4) Uani 1 1 d . . .
H22 H 0.5895 0.6600 0.6539 0.082 Uiso 1 1 calc R . .
C23 C 0.9347(5) 0.5806(5) 0.8518(7) 0.044(3) Uani 1 1 d . . .
H23 H 0.9666 0.6041 0.8412 0.053 Uiso 1 1 calc R . .
C24 C 0.9204(5) 0.5662(5) 0.9234(7) 0.042(3) Uani 1 1 d . . .
C25 C 0.8702(6) 0.5318(6) 0.9076(7) 0.049(4) Uani 1 1 d . . .
C26 C 0.9494(5) 0.5809(6) 0.9975(6) 0.051(4) Uani 1 1 d D . .
C27 C 0.9702(6) 0.6376(6) 1.0135(7) 0.067(4) Uani 1 1 d D . .
H27 H 0.9655 0.6660 0.9742 0.081 Uiso 1 1 calc R . .
C28 C 0.9976(6) 0.6520(6) 1.0873(8) 0.073(4) Uani 1 1 d D . .
H28 H 1.0102 0.6902 1.0986 0.087 Uiso 1 1 calc R . .
C29 C 1.0059(6) 0.6089(7) 1.1438(7) 0.068(4) Uani 1 1 d D . .
H29 H 1.0270 0.6175 1.1923 0.081 Uiso 1 1 calc R . .
C30 C 0.9847(5) 0.5554(6) 1.1307(6) 0.058(4) Uani 1 1 d D . .
H30 H 0.9886 0.5276 1.1709 0.069 Uiso 1 1 calc R . .
C31 C 0.9568(5) 0.5409(5) 1.0578(6) 0.052(4) Uani 1 1 d D . .
H31 H 0.9426 0.5030 1.0490 0.062 Uiso 1 1 calc R . .
C32 C 0.8288(6) 0.5065(6) 0.9531(7) 0.050(4) Uani 1 1 d . . .
H32 H 0.8335 0.5065 1.0080 0.060 Uiso 1 1 calc R . .
C33 C 0.6998(6) 0.4363(6) 0.9233(7) 0.050(3) Uani 1 1 d . . .
H33 H 0.6738 0.4217 0.9576 0.060 Uiso 1 1 calc R . .
C34 C 0.6779(5) 0.4286(5) 0.8426(6) 0.042(3) Uani 1 1 d . . .
C35 C 0.6263(5) 0.4023(6) 0.8109(7) 0.053(4) Uani 1 1 d . B .
C36 C 0.6289(6) 0.4006(6) 0.7317(7) 0.053(4) Uani 1 1 d . . .
H36 H 0.6007 0.3849 0.6937 0.064 Uiso 1 1 calc R . .
C37 C 0.5759(6) 0.3805(6) 0.8495(7) 0.077(5) Uani 1 1 d D . .
C38 C 0.5574(6) 0.3232(7) 0.8267(9) 0.066(2) Uiso 0.75 1 d PD B 1
H38 H 0.5772 0.3034 0.7895 0.080 Uiso 0.75 1 calc PR B 1
C39 C 0.5100(7) 0.2958(7) 0.8593(9) 0.066(2) Uiso 0.75 1 d PD B 1
H39 H 0.4967 0.2583 0.8454 0.080 Uiso 0.75 1 calc PR B 1
C40 C 0.4845(7) 0.3309(8) 0.9153(10) 0.066(2) Uiso 0.75 1 d PD B 1
H40 H 0.4532 0.3147 0.9396 0.080 Uiso 0.75 1 calc PR B 1
C41 C 0.5008(8) 0.3842(8) 0.9360(11) 0.066(2) Uiso 0.75 1 d PD B 1
H41 H 0.4799 0.4051 0.9710 0.080 Uiso 0.75 1 calc PR B 1
C42 C 0.5493(7) 0.4092(8) 0.9054(11) 0.066(2) Uiso 0.75 1 d PD B 1
H42 H 0.5634 0.4456 0.9233 0.080 Uiso 0.75 1 calc PR B 1
C90 C 0.5383(14) 0.3332(11) 0.833(2) 0.066(2) Uiso 0.25 1 d PD B 2
H90 H 0.5455 0.3071 0.7936 0.080 Uiso 0.25 1 calc PR B 2
C91 C 0.4898(15) 0.3242(18) 0.876(3) 0.066(2) Uiso 0.25 1 d PD B 2
H91 H 0.4652 0.2917 0.8674 0.080 Uiso 0.25 1 calc PR B 2
C92 C 0.4797(17) 0.366(2) 0.933(3) 0.066(2) Uiso 0.25 1 d PD B 2
H92 H 0.4455 0.3623 0.9585 0.080 Uiso 0.25 1 calc PR B 2
C93 C 0.5155(18) 0.411(2) 0.952(2) 0.066(2) Uiso 0.25 1 d PD B 2
H93 H 0.5086 0.4360 0.9929 0.080 Uiso 0.25 1 calc PR B 2
C94 C 0.5638(18) 0.4181(16) 0.909(2) 0.066(2) Uiso 0.25 1 d PD B 2
H94 H 0.5890 0.4498 0.9209 0.080 Uiso 0.25 1 calc PR B 2
B1 B 0.8907(8) 0.6230(8) 0.5997(10) 0.079(6) Uani 1 1 d D . .
F11 F 0.9338(4) 0.6628(4) 0.6014(5) 0.091(3) Uani 1 1 d D . .
F12 F 0.9104(4) 0.5750(4) 0.6402(4) 0.088(3) Uani 1 1 d D . .
F13 F 0.8681(4) 0.6103(4) 0.5228(4) 0.117(4) Uani 1 1 d D . .
F14 F 0.8473(4) 0.6478(5) 0.6407(5) 0.113(3) Uani 1 1 d D . .
B2 B 0.6773(11) 0.4163(9) 0.5187(13) 0.0789(17) Uiso 0.50 1 d PD C 1
F21 F 0.7275(6) 0.4102(7) 0.4840(9) 0.0789(17) Uiso 0.50 1 d PD C 1
F22 F 0.6330(7) 0.4260(7) 0.4617(8) 0.0789(17) Uiso 0.50 1 d PD C 1
F23 F 0.6688(7) 0.3657(6) 0.5598(9) 0.0789(17) Uiso 0.50 1 d PD C 1
B25 B 0.6542(11) 0.4289(10) 0.5086(12) 0.0789(17) Uiso 0.50 1 d PD C 2
F26 F 0.6998(6) 0.4162(7) 0.4682(8) 0.0789(17) Uiso 0.50 1 d PD C 2
F27 F 0.6117(6) 0.4541(7) 0.4612(8) 0.0789(17) Uiso 0.50 1 d PD C 2
F28 F 0.6358(7) 0.3807(7) 0.5474(9) 0.0789(17) Uiso 0.50 1 d PD C 2
F24 F 0.6790(3) 0.4655(4) 0.5687(4) 0.0789(17) Uiso 1 1 d D . .
O50 O 0.5000 0.5693(15) 0.7500 0.133(18) Uiso 0.50 2 d SPD . 1
C51 C 0.5430(8) 0.5314(14) 0.7197(14) 0.110(13) Uiso 0.50 1 d PD D 1
H51A H 0.5341 0.4914 0.7334 0.132 Uiso 0.50 1 calc PR D 1
H51B H 0.5821 0.5409 0.7457 0.132 Uiso 0.50 1 calc PR D 1
C52 C 0.5455(14) 0.5347(15) 0.6314(13) 0.100(11) Uiso 0.50 1 d PD D 1
H52A H 0.5086 0.5499 0.6066 0.120 Uiso 0.50 1 calc PR D 1
H52B H 0.5521 0.4963 0.6112 0.120 Uiso 0.50 1 calc PR D 1
H52C H 0.5775 0.5600 0.6202 0.120 Uiso 0.50 1 calc PR D 1
O80 O 0.5105(19) 0.572(2) 0.707(3) 0.095(14) Uiso 0.25 1 d P . 2
H80X H 0.4956 0.5597 0.6634 0.114 Uiso 0.25 1 d P E 2
H80Y H 0.5313 0.5406 0.7262 0.114 Uiso 0.25 1 d P F 2
O60 O 0.6617(14) 0.7712(16) 0.148(2) 0.167(12) Uiso 0.50 1 d P G 1
H60X H 0.6317 0.7717 0.1687 0.200 Uiso 0.50 1 d P H 1
C61 C 0.6852(16) 0.8175(18) 0.103(2) 0.122(14) Uiso 0.50 1 d P G 1
H61A H 0.6993 0.8487 0.1380 0.146 Uiso 0.50 1 calc PR G 1
H61B H 0.6545 0.8320 0.0649 0.146 Uiso 0.50 1 calc PR G 1
H61C H 0.7176 0.8027 0.0765 0.146 Uiso 0.50 1 calc PR G 1
O70 O 0.7098(10) 0.7300(12) 0.2792(14) 0.117(8) Uiso 0.50 1 d P I 2
H70X H 0.7172 0.7190 0.3232 0.140 Uiso 0.50 1 d P J 2
C71 C 0.6827(17) 0.7529(18) 0.206(2) 0.120(14) Uiso 0.50 1 d P I 2
H71A H 0.7038 0.7872 0.1918 0.144 Uiso 0.50 1 calc PR I 2
H71B H 0.6419 0.7628 0.2106 0.144 Uiso 0.50 1 calc PR I 2
H71C H 0.6841 0.7239 0.1650 0.144 Uiso 0.50 1 calc PR I 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0502(11) 0.0513(13) 0.0285(9) 0.0015(9) 0.0080(7) 0.0071(10)
N1 0.053(7) 0.060(8) 0.043(6) 0.013(6) 0.012(5) 0.003(6)
N2 0.051(7) 0.077(9) 0.042(6) 0.009(7) 0.012(5) 0.004(6)
N3 0.071(8) 0.110(12) 0.027(6) 0.004(7) 0.008(6) -0.012(8)
N4 0.056(7) 0.070(9) 0.041(6) -0.015(7) 0.013(6) -0.022(7)
N5 0.057(7) 0.046(7) 0.041(6) 0.014(6) 0.002(5) 0.002(6)
N6 0.056(7) 0.051(8) 0.040(6) -0.004(6) 0.017(5) 0.004(6)
N7 0.041(6) 0.052(8) 0.035(6) 0.001(5) 0.017(5) 0.007(6)
N8 0.064(7) 0.063(8) 0.030(6) -0.002(6) 0.009(6) 0.011(7)
N9 0.069(8) 0.054(8) 0.044(6) 0.014(6) 0.023(6) 0.018(7)
N10 0.091(9) 0.057(8) 0.034(6) 0.006(6) 0.013(7) 0.016(7)
N11 0.060(7) 0.053(8) 0.030(6) 0.003(5) 0.004(5) 0.018(6)
N12 0.062(7) 0.062(8) 0.029(6) 0.003(5) 0.007(5) -0.004(6)
C3 0.066(9) 0.032(9) 0.093(12) -0.006(8) 0.037(8) 0.017(7)
C4 0.051(8) 0.053(10) 0.031(7) -0.007(7) 0.014(6) -0.005(7)
C5 0.044(8) 0.056(10) 0.040(8) 0.002(7) 0.013(6) 0.000(7)
C6 0.066(10) 0.059(11) 0.072(10) -0.014(9) 0.027(8) -0.034(9)
C7 0.063(14) 0.060(15) 0.098(17) -0.021(13) 0.051(13) -0.022(12)
C8 0.089(17) 0.076(17) 0.085(16) -0.026(15) 0.059(14) 0.006(13)
C9 0.103(18) 0.081(19) 0.026(11) -0.004(11) 0.018(11) -0.033(15)
C10 0.14(3) 0.049(17) 0.068(16) -0.003(13) 0.023(16) -0.022(17)
C11 0.127(19) 0.060(18) 0.067(14) -0.034(13) 0.051(14) -0.047(14)
C12 0.047(8) 0.070(12) 0.050(9) 0.013(8) -0.010(7) -0.019(8)
C13 0.064(9) 0.076(12) 0.041(8) 0.005(8) -0.007(7) -0.009(9)
C14 0.034(7) 0.063(10) 0.029(7) -0.006(7) 0.006(6) -0.005(7)
C15 0.056(8) 0.047(9) 0.035(7) 0.000(7) -0.003(6) -0.005(7)
C16 0.060(9) 0.036(9) 0.059(9) 0.009(7) 0.008(7) 0.006(7)
C17 0.053(9) 0.032(8) 0.043(7) 0.007(6) -0.017(7) -0.008(7)
C18 0.065(10) 0.062(11) 0.066(10) 0.005(8) -0.013(8) -0.014(8)
C19 0.114(14) 0.077(13) 0.045(9) 0.023(8) -0.020(9) -0.034(11)
C20 0.115(17) 0.053(13) 0.098(15) 0.006(10) -0.059(13) -0.004(12)
C21 0.095(14) 0.039(11) 0.103(14) -0.016(10) -0.052(12) 0.017(10)
C22 0.061(10) 0.046(10) 0.094(12) -0.007(9) -0.018(8) 0.007(8)
C23 0.042(7) 0.041(9) 0.050(8) 0.008(7) 0.011(7) -0.007(7)
C24 0.039(7) 0.040(9) 0.044(8) -0.003(6) -0.007(6) 0.009(7)
C25 0.053(8) 0.062(10) 0.032(7) 0.001(7) 0.012(7) 0.014(8)
C26 0.056(8) 0.060(11) 0.038(8) -0.005(7) 0.007(6) -0.002(8)
C27 0.066(9) 0.088(14) 0.048(9) 0.014(8) 0.007(7) -0.011(9)
C28 0.061(10) 0.075(12) 0.080(11) -0.016(10) -0.007(8) -0.015(9)
C29 0.053(9) 0.100(15) 0.049(9) -0.015(10) -0.001(7) 0.001(9)
C30 0.067(9) 0.066(12) 0.038(8) -0.013(7) -0.005(7) 0.014(9)
C31 0.055(8) 0.049(9) 0.051(8) -0.015(7) 0.004(7) 0.005(7)
C32 0.060(9) 0.054(10) 0.036(7) -0.008(7) 0.000(7) 0.019(7)
C33 0.046(8) 0.050(10) 0.056(9) 0.007(7) 0.010(7) 0.007(7)
C34 0.044(8) 0.061(10) 0.021(6) 0.005(6) 0.002(6) 0.014(7)
C35 0.040(8) 0.070(11) 0.049(8) 0.024(7) 0.005(7) -0.006(7)
C36 0.063(9) 0.059(10) 0.034(7) 0.016(7) -0.013(7) -0.008(8)
C37 0.086(12) 0.088(13) 0.048(9) 0.012(8) -0.038(8) -0.005(10)
B1 0.075(14) 0.084(17) 0.083(15) 0.009(13) 0.031(12) -0.005(13)
F11 0.094(6) 0.084(7) 0.099(7) 0.005(5) 0.022(5) -0.032(6)
F12 0.132(8) 0.081(7) 0.052(5) 0.025(5) 0.017(5) 0.005(6)
F13 0.159(9) 0.137(9) 0.051(5) 0.018(5) -0.013(6) -0.054(8)
F14 0.075(6) 0.145(10) 0.119(8) -0.009(7) 0.005(6) 0.016(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.923(11) . y
Fe1 N11 1.926(11) . y
Fe1 N4 1.938(10) . y
Fe1 N7 1.954(10) . y
Fe1 N5 1.964(10) . y
Fe1 N9 1.965(10) . y
N1 C5 1.342(14) . ?
N1 N2 1.351(13) . ?
N2 C3 1.374(16) . ?
N2 H2X 0.8800 . ?
N3 C12 1.259(17) . ?
N3 N4 1.383(15) . ?
N4 C13 1.370(16) . ?
N5 N6 1.322(12) . ?
N5 C14 1.368(13) . ?
N6 C16 1.337(14) . ?
N6 H6 0.8800 . ?
N7 N8 1.335(12) . ?
N7 C25 1.346(13) . ?
N8 C23 1.336(14) . ?
N8 H8X 0.8800 . ?
N9 C32 1.356(15) . ?
N9 N10 1.371(14) . ?
N10 C33 1.277(15) . ?
N11 N12 1.354(12) . ?
N11 C34 1.358(13) . ?
N12 C36 1.337(14) . ?
N12 H12X 0.8800 . ?
C3 C4 1.334(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(17) . ?
C4 C6 1.482(17) . ?
C5 C12 1.419(17) . ?
C6 C11 1.391(15) . ?
C6 C104 1.394(18) . ?
C6 C7 1.412(15) . ?
C6 C100 1.419(18) . ?
C7 C8 1.422(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.428(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.344(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.409(16) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C100 C101 1.418(19) . ?
C100 H100 0.9500 . ?
C101 C102 1.42(2) . ?
C101 H101 0.9500 . ?
C102 C103 1.35(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.411(19) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.471(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(16) . ?
C15 C16 1.413(15) . ?
C15 C17 1.446(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(17) . ?
C17 C22 1.412(17) . ?
C18 C19 1.379(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.38(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.31(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.40(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.363(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.411(16) . ?
C24 C26 1.430(15) . ?
C25 C32 1.428(17) . ?
C26 C31 1.400(13) . ?
C26 C27 1.424(14) . ?
C27 C28 1.411(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.405(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.351(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.402(13) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.452(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.400(16) . ?
C35 C36 1.385(15) . ?
C35 C37 1.490(17) . ?
C36 H36 0.9500 . ?
C37 C42 1.375(15) . ?
C37 C94 1.408(18) . ?
C37 C90 1.415(18) . ?
C37 C38 1.446(15) . ?
C38 C39 1.434(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.444(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.337(18) . ?
C40 H40 0.9500 . ?
C41 C42 1.413(16) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C90 C91 1.419(19) . ?
C90 H90 0.9500 . ?
C91 C92 1.42(2) . ?
C91 H91 0.9500 . ?
C92 C93 1.35(2) . ?
C92 H92 0.9500 . ?
C93 C94 1.413(19) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
B1 F11 1.358(17) . ?
B1 F12 1.376(18) . ?
B1 F14 1.410(16) . ?
B1 F13 1.415(17) . ?
B2 F21 1.37(2) . ?
B2 F22 1.37(2) . ?
B2 F23 1.41(2) . ?
B2 F24 1.437(19) . ?
B25 F27 1.35(2) . ?
B25 F26 1.36(2) . ?
B25 F28 1.40(2) . ?
B25 F24 1.42(2) . ?
O50 C51 1.466(18) 2_656 ?
O50 C51 1.466(18) . ?
O50 H80Y 1.0962 . ?
C51 C52 1.545(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H80X 1.5377 . ?
C51 H80Y 0.3714 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 H80X 1.4520 . ?
O80 O80 1.62(11) 2_656 ?
O80 H80X 0.8514 . ?
O80 H80Y 0.9202 . ?
O60 C61 1.47(4) . ?
O60 H60X 0.8097 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O70 C71 1.47(4) . ?
O70 H70X 0.8070 . ?
C71 H60X 1.3507 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N11 90.3(4) . . y
N1 Fe1 N4 89.3(5) . . y
N11 Fe1 N4 94.9(4) . . y
N1 Fe1 N7 92.1(4) . . y
N11 Fe1 N7 169.5(4) . . y
N4 Fe1 N7 95.4(4) . . y
N1 Fe1 N5 169.4(4) . . y
N11 Fe1 N5 86.6(4) . . y
N4 Fe1 N5 80.8(5) . . y
N7 Fe1 N5 92.8(4) . . y
N1 Fe1 N9 93.6(4) . . y
N11 Fe1 N9 89.7(5) . . y
N4 Fe1 N9 174.5(5) . . y
N7 Fe1 N9 79.9(4) . . y
N5 Fe1 N9 96.5(4) . . y
C5 N1 N2 105.1(11) . . ?
C5 N1 Fe1 124.9(9) . . ?
N2 N1 Fe1 128.8(8) . . ?
N1 N2 C3 111.7(11) . . ?
N1 N2 H2X 124.2 . . ?
C3 N2 H2X 124.2 . . ?
C12 N3 N4 112.3(12) . . ?
C13 N4 N3 107.9(11) . . ?
C13 N4 Fe1 117.6(9) . . ?
N3 N4 Fe1 134.5(10) . . ?
N6 N5 C14 106.2(10) . . ?
N6 N5 Fe1 137.5(8) . . ?
C14 N5 Fe1 116.0(9) . . ?
N5 N6 C16 112.2(10) . . ?
N5 N6 H6 123.9 . . ?
C16 N6 H6 123.9 . . ?
N8 N7 C25 104.4(10) . . ?
N8 N7 Fe1 138.6(7) . . ?
C25 N7 Fe1 116.8(8) . . ?
N7 N8 C23 112.4(9) . . ?
N7 N8 H8X 123.8 . . ?
C23 N8 H8X 123.8 . . ?
C32 N9 N10 110.1(10) . . ?
C32 N9 Fe1 115.6(8) . . ?
N10 N9 Fe1 134.0(9) . . ?
C33 N10 N9 113.5(11) . . ?
N12 N11 C34 104.0(10) . . ?
N12 N11 Fe1 129.4(8) . . ?
C34 N11 Fe1 126.4(8) . . ?
C36 N12 N11 114.0(10) . . ?
C36 N12 H12X 123.0 . . ?
N11 N12 H12X 123.0 . . ?
C4 C3 N2 107.2(12) . . ?
C4 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C3 C4 C5 106.2(11) . . ?
C3 C4 C6 126.6(13) . . ?
C5 C4 C6 127.2(12) . . ?
N1 C5 C12 121.5(13) . . ?
N1 C5 C4 109.8(11) . . ?
C12 C5 C4 128.3(13) . . ?
C11 C6 C104 16(2) . . ?
C11 C6 C7 119.2(14) . . ?
C104 C6 C7 132.6(19) . . ?
C11 C6 C100 105.7(19) . . ?
C104 C6 C100 119(2) . . ?
C7 C6 C100 13.8(17) . . ?
C11 C6 C4 122.7(14) . . ?
C104 C6 C4 109.3(19) . . ?
C7 C6 C4 117.9(12) . . ?
C100 C6 C4 131.5(19) . . ?
C6 C7 C8 120.3(15) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 117.6(15) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 H8 121.2 . . ?
C10 C9 C8 121.9(16) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 120.3(17) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C10 120.6(16) . . ?
C6 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C101 C100 C6 120(2) . . ?
C101 C100 H100 120.1 . . ?
C6 C100 H100 120.1 . . ?
C100 C101 C102 118(2) . . ?
C100 C101 H101 121.1 . . ?
C102 C101 H101 121.1 . . ?
C103 C102 C101 123(2) . . ?
C103 C102 H102 118.4 . . ?
C101 C102 H102 118.4 . . ?
C102 C103 C104 118(2) . . ?
C102 C103 H103 120.9 . . ?
C104 C103 H103 120.9 . . ?
C6 C104 C103 122(2) . . ?
C6 C104 H104 119.0 . . ?
C103 C104 H104 119.0 . . ?
N3 C12 C5 135.2(15) . . ?
N3 C12 H12 112.4 . . ?
C5 C12 H12 112.4 . . ?
N4 C13 C14 112.0(12) . . ?
N4 C13 H13 124.0 . . ?
C14 C13 H13 124.0 . . ?
N5 C14 C15 110.3(10) . . ?
N5 C14 C13 113.4(12) . . ?
C15 C14 C13 136.0(12) . . ?
C14 C15 C16 103.5(10) . . ?
C14 C15 C17 130.5(12) . . ?
C16 C15 C17 126.0(13) . . ?
N6 C16 C15 107.8(11) . . ?
N6 C16 H16 126.1 . . ?
C15 C16 H16 126.1 . . ?
C18 C17 C22 118.5(12) . . ?
C18 C17 C15 122.4(12) . . ?
C22 C17 C15 119.1(13) . . ?
C19 C18 C17 118.6(14) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C20 C19 C18 122.6(16) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C21 C20 C19 119.1(17) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 121.7(17) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 119.3(15) . . ?
C21 C22 H22 120.4 . . ?
C17 C22 H22 120.4 . . ?
N8 C23 C24 108.5(11) . . ?
N8 C23 H23 125.8 . . ?
C24 C23 H23 125.8 . . ?
C23 C24 C25 103.5(10) . . ?
C23 C24 C26 129.0(12) . . ?
C25 C24 C26 127.5(12) . . ?
N7 C25 C24 111.3(11) . . ?
N7 C25 C32 113.4(11) . . ?
C24 C25 C32 135.1(11) . . ?
C31 C26 C27 117.3(10) . . ?
C31 C26 C24 121.6(12) . . ?
C27 C26 C24 121.0(11) . . ?
C28 C27 C26 120.6(12) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 118.7(12) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C30 C29 C28 121.6(12) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 119.9(12) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 121.7(12) . . ?
C26 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
N9 C32 C25 114.1(11) . . ?
N9 C32 H32 122.9 . . ?
C25 C32 H32 122.9 . . ?
N10 C33 C34 135.0(12) . . ?
N10 C33 H33 112.5 . . ?
C34 C33 H33 112.5 . . ?
N11 C34 C35 110.1(10) . . ?
N11 C34 C33 120.5(11) . . ?
C35 C34 C33 129.1(11) . . ?
C36 C35 C34 106.4(11) . . ?
C36 C35 C37 123.7(12) . . ?
C34 C35 C37 129.9(11) . . ?
N12 C36 C35 105.5(11) . . ?
N12 C36 H36 127.3 . . ?
C35 C36 H36 127.3 . . ?
C42 C37 C94 16.2(15) . . ?
C42 C37 C90 102.1(17) . . ?
C94 C37 C90 117.8(18) . . ?
C42 C37 C38 120.2(14) . . ?
C94 C37 C38 134.6(19) . . ?
C90 C37 C38 21.1(15) . . ?
C42 C37 C35 125.4(13) . . ?
C94 C37 C35 110.1(17) . . ?
C90 C37 C35 131.9(18) . . ?
C38 C37 C35 114.3(13) . . ?
C39 C38 C37 121.3(14) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 113.2(14) . . ?
C38 C39 H39 123.4 . . ?
C40 C39 H39 123.4 . . ?
C41 C40 C39 125.9(15) . . ?
C41 C40 H40 117.1 . . ?
C39 C40 H40 117.1 . . ?
C40 C41 C42 119.6(16) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 119.6(15) . . ?
C37 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C37 C90 C91 121(2) . . ?
C37 C90 H90 119.6 . . ?
C91 C90 H90 119.6 . . ?
C90 C91 C92 117(2) . . ?
C90 C91 H91 121.4 . . ?
C92 C91 H91 121.4 . . ?
C93 C92 C91 124(2) . . ?
C93 C92 H92 117.9 . . ?
C91 C92 H92 117.9 . . ?
C92 C93 C94 117(2) . . ?
C92 C93 H93 121.4 . . ?
C94 C93 H93 121.4 . . ?
C37 C94 C93 123(2) . . ?
C37 C94 H94 118.7 . . ?
C93 C94 H94 118.7 . . ?
F11 B1 F12 110.0(13) . . ?
F11 B1 F14 105.4(14) . . ?
F12 B1 F14 106.8(13) . . ?
F11 B1 F13 111.1(13) . . ?
F12 B1 F13 112.5(14) . . ?
F14 B1 F13 110.7(13) . . ?
F21 B2 F22 107.4(17) . . ?
F21 B2 F23 107.9(18) . . ?
F22 B2 F23 111.9(19) . . ?
F21 B2 F24 112.4(18) . . ?
F22 B2 F24 106.1(17) . . ?
F23 B2 F24 111.1(16) . . ?
F27 B25 F26 109.4(18) . . ?
F27 B25 F28 114.0(19) . . ?
F26 B25 F28 111.4(19) . . ?
F27 B25 F24 113.5(18) . . ?
F26 B25 F24 103.8(17) . . ?
F28 B25 F24 104.3(16) . . ?
B25 F24 B2 24.9(10) . . ?
C51 O50 C51 106(2) 2_656 . ?
C51 O50 H80Y 105.2 2_656 . ?
C51 O50 H80Y 1.5 . . ?
O50 C51 C52 115.1(18) . . ?
O50 C51 H51A 108.5 . . ?
C52 C51 H51A 108.5 . . ?
O50 C51 H51B 108.5 . . ?
C52 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
O50 C51 H80X 60.6 . . ?
C52 C51 H80X 56.2 . . ?
H51A C51 H80X 114.0 . . ?
H51B C51 H80X 138.4 . . ?
O50 C51 H80Y 4.3 . . ?
C52 C51 H80Y 112.4 . . ?
H51A C51 H80Y 106.9 . . ?
H51B C51 H80Y 112.8 . . ?
H80X C51 H80Y 57.2 . . ?
C51 C52 H80X 61.7 . . ?
H52A C52 H80X 48.3 . . ?
H52B C52 H80X 131.5 . . ?
H52C C52 H80X 118.5 . . ?
O80 O80 H80X 133.9 2_656 . ?
O80 O80 H80Y 82.0 2_656 . ?
H80X O80 H80Y 101.5 . . ?
C61 O60 H60X 127.2 . . ?
C71 O70 H70X 166.2 . . ?
O70 C71 H60X 143.4 . . ?
O70 C71 H71A 109.5 . . ?
O70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

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
N2 H2X F13 0.88 2.12 2.933(13) 152.7 6_566
N6 H6 F26 0.88 1.78 2.660(17) 172.8 6_566
N6 H6 F21 0.88 2.08 2.909(18) 155.6 6_566
N6 H6 F22 0.88 2.42 3.187(18) 145.5 6_566
N8 H8X F12 0.88 1.97 2.847(12) 171.3 .
N12 H12X F24 0.88 1.99 2.788(12) 150.1 .
N12 H12X F23 0.88 2.50 3.105(18) 126.1 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        23.81
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.161