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


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Nishihara, Hiroshi'
_publ_contact_author_email       nisihara@chem.s.u-tokyo.ac.jp

_publ_section_title              
;
Complete Solid State Photoisomerization of
Bis(dipyrazolylstyrylpyridine)iron(II) to
Change Magnetic Properties
;
loop_
_publ_author_name
Yu.Hasegawa
K.Takahashi
S.Kume
H.Nishihara

# Attachment '- Fe(cis-2)2(BF4)2.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2009-01-07 at 22:36:49
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\wingx\files\cifdoc.dat
# CIF files read : auto

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_Fe(cis-2)2(BF4)2
_database_code_depnum_ccdc_archive 'CCDC 811070'
#TrackingRef '- Fe(cis-2)2(BF4)2.cif'

_audit_creation_date             2009-01-07T22:36:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_sum            'C38 H30 B2 F8 Fe N10'
_chemical_formula_moiety         'C38 H30 Fe N10, 2(B F4)'
_chemical_formula_weight         856.18

#------------------ UNIT CELL INFORMATION -----------------------------------#

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                   39.672(18)
_cell_length_b                   8.106(3)
_cell_length_c                   36.949(18)
_cell_angle_alpha                90
_cell_angle_beta                 140.303(7)
_cell_angle_gamma                90
_cell_volume                     7589(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7519
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.48
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_preparation       'nitromethane-diethyl ether'
_exptl_crystal_F_000             3488
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_T_max  0.962

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_type           MoK\a
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_reflns_number            29181
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_reflns_number_total             8647
_reflns_number_gt                5418
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_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^)+(0.1250P)^2^+3.1189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8647
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.2656
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.834

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
F7 F 0.7700(3) 0.1383(8) 0.4940(3) 0.054(2) Uani 0.511(7) d P 1 .
F8 F 0.7803(5) 0.3408(12) 0.5427(4) 0.114(4) Uani 0.511(7) d P 1 .
F9 F 0.7958(3) 0.3098(10) 0.5211(3) 0.062(2) Uani 0.489(7) d P 2 .
F10 F 0.7225(3) 0.3726(9) 0.4476(3) 0.062(2) Uani 0.489(7) d P 2 .
C1 C 0.84100(19) -0.1866(6) 0.5056(2) 0.0391(11) Uani 1 d . . .
H1 H 0.832 -0.2195 0.4743 0.047 Uiso 1 calc R . .
C2 C 0.8318(2) -0.2823(6) 0.5290(2) 0.0433(12) Uani 1 d . . .
H2 H 0.816 -0.3885 0.5171 0.052 Uiso 1 calc R . .
C3 C 0.85028(19) -0.1899(5) 0.5726(2) 0.0371(11) Uani 1 d . . .
H3 H 0.8497 -0.2201 0.5969 0.045 Uiso 1 calc R . .
C4 C 0.89044(16) 0.0934(5) 0.60941(18) 0.0298(9) Uani 1 d . . .
C5 C 0.89603(19) 0.1092(6) 0.6511(2) 0.0357(10) Uani 1 d . . .
H4 H 0.8865 0.022 0.6591 0.043 Uiso 1 calc R . .
C6 C 0.91624(19) 0.2579(6) 0.68118(19) 0.0362(11) Uani 1 d . . .
C7 C 0.92961(18) 0.3831(6) 0.66826(19) 0.0340(10) Uani 1 d . . .
H5 H 0.9426 0.4863 0.6873 0.041 Uiso 1 calc R . .
C8 C 0.92334(18) 0.3519(5) 0.6269(2) 0.0318(10) Uani 1 d . . .
C9 C 0.9629(2) 0.6135(6) 0.6337(2) 0.0388(11) Uani 1 d . . .
H6 H 0.977 0.6642 0.6664 0.047 Uiso 1 calc R . .
C10 C 0.9653(2) 0.6736(6) 0.6013(2) 0.0427(12) Uani 1 d . . .
H7 H 0.9813 0.7738 0.6069 0.051 Uiso 1 calc R . .
C11 C 0.93952(18) 0.5592(5) 0.5582(2) 0.0351(10) Uani 1 d . . .
H8 H 0.935 0.5695 0.529 0.042 Uiso 1 calc R . .
C12 C 0.9271(2) 0.2748(6) 0.7291(2) 0.0444(13) Uani 1 d . . .
H9 H 0.9464 0.187 0.7558 0.053 Uiso 1 calc R . .
C13 C 0.9134(2) 0.3969(6) 0.7401(2) 0.0419(12) Uani 1 d . . .
H10 H 0.9279 0.3914 0.7758 0.05 Uiso 1 calc R . .
C14 C 0.8787(2) 0.5393(6) 0.7044(2) 0.0402(11) Uani 1 d . . .
C15 C 0.8868(2) 0.6919(7) 0.7283(2) 0.0485(13) Uani 1 d . . .
H11 H 0.9164 0.7057 0.7682 0.058 Uiso 1 calc R . .
C16 C 0.8526(3) 0.8214(7) 0.6948(3) 0.0531(15) Uani 1 d . . .
H12 H 0.8587 0.9236 0.7117 0.064 Uiso 1 calc R . .
C17 C 0.8095(3) 0.8034(7) 0.6369(3) 0.0571(15) Uani 1 d . . .
H13 H 0.786 0.8932 0.614 0.069 Uiso 1 calc R . .
C18 C 0.8003(2) 0.6546(7) 0.6118(3) 0.0516(14) Uani 1 d . . .
H14 H 0.7703 0.6423 0.5719 0.062 Uiso 1 calc R . .
C19 C 0.83504(19) 0.5230(7) 0.6455(2) 0.0434(12) Uani 1 d . . .
H15 H 0.829 0.4218 0.6282 0.052 Uiso 1 calc R . .
C20 C 0.7679(2) 0.2505(7) 0.4114(2) 0.0470(13) Uani 1 d . . .
H16 H 0.7535 0.2296 0.4228 0.056 Uiso 1 calc R . .
C21 C 0.7378(2) 0.2908(7) 0.3555(2) 0.0512(14) Uani 1 d . . .
H17 H 0.7005 0.3019 0.3234 0.061 Uiso 1 calc R . .
C22 C 0.7731(2) 0.3105(7) 0.3571(2) 0.0471(13) Uani 1 d . . .
H18 H 0.7652 0.3371 0.3261 0.057 Uiso 1 calc R . .
C23 C 0.87176(17) 0.2780(5) 0.43618(18) 0.0312(10) Uani 1 d . . .
C24 C 0.8807(2) 0.3262(6) 0.4083(2) 0.0373(11) Uani 1 d . . .
H19 H 0.853 0.3719 0.3713 0.045 Uiso 1 calc R . .
C25 C 0.9315(2) 0.3063(7) 0.4358(2) 0.0421(12) Uani 1 d . . .
C26 C 0.9714(2) 0.2476(7) 0.4913(2) 0.0447(13) Uani 1 d . . .
H20 H 1.0066 0.2361 0.5118 0.054 Uiso 1 calc R . .
C27 C 0.95833(18) 0.2065(6) 0.51578(19) 0.0348(10) Uani 1 d . . .
C28 C 1.0483(2) 0.1301(7) 0.6134(2) 0.0490(14) Uani 1 d . . .
H21 H 1.0692 0.1464 0.6096 0.059 Uiso 1 calc R . .
C29 C 1.0660(2) 0.0803(8) 0.6610(2) 0.0498(14) Uani 1 d . . .
H22 H 1.1014 0.0549 0.6968 0.06 Uiso 1 calc R . .
C30 C 1.02082(19) 0.0744(6) 0.64617(19) 0.0368(11) Uani 1 d . . .
H23 H 1.0211 0.0436 0.6712 0.044 Uiso 1 calc R . .
C31 C 0.9436(2) 0.3562(8) 0.4083(2) 0.0573(16) Uani 1 d . . .
H24 H 0.9794 0.3857 0.4335 0.069 Uiso 1 calc R . .
C32 C 0.9119(2) 0.3660(9) 0.3535(2) 0.0603(17) Uani 1 d . . .
H25 H 0.9269 0.4145 0.3448 0.072 Uiso 1 calc R . .
C33 C 0.8558(2) 0.3108(8) 0.3036(2) 0.0513(14) Uani 1 d . . .
C34 C 0.8363(2) 0.1665(7) 0.3035(2) 0.0510(14) Uani 1 d . . .
H26 H 0.8594 0.0984 0.3363 0.061 Uiso 1 calc R . .
C35 C 0.7833(3) 0.1211(8) 0.2558(2) 0.0621(17) Uani 1 d . . .
H27 H 0.7701 0.0248 0.2563 0.075 Uiso 1 calc R . .
C36 C 0.7499(3) 0.2206(9) 0.2070(3) 0.0673(19) Uani 1 d . . .
H28 H 0.7137 0.1924 0.1745 0.081 Uiso 1 calc R . .
C37 C 0.7698(3) 0.3594(9) 0.2062(3) 0.0685(19) Uani 1 d . . .
H29 H 0.7472 0.4239 0.1727 0.082 Uiso 1 calc R . .
C38 C 0.8222(2) 0.4059(8) 0.2537(2) 0.0578(16) Uani 1 d . . .
H30 H 0.8354 0.5011 0.2526 0.069 Uiso 1 calc R . .
N1 N 0.86418(15) -0.0422(5) 0.53312(15) 0.0332(9) Uani 1 d . . .
N2 N 0.86977(15) -0.0467(5) 0.57472(15) 0.0332(9) Uani 1 d . . .
N3 N 0.90427(14) 0.2125(4) 0.59746(15) 0.0310(8) Uani 1 d . . .
N4 N 0.93678(15) 0.4674(4) 0.61053(16) 0.0331(9) Uani 1 d . . .
N5 N 0.92202(16) 0.4326(5) 0.56356(17) 0.0369(9) Uani 1 d . . .
N6 N 0.81919(16) 0.2457(5) 0.44596(17) 0.0393(10) Uani 1 d . . .
N7 N 0.82229(16) 0.2843(5) 0.41227(16) 0.0362(9) Uani 1 d . . .
N8 N 0.90977(15) 0.2206(4) 0.48924(15) 0.0315(8) Uani 1 d . . .
N9 N 0.99542(15) 0.1520(5) 0.57241(16) 0.0359(9) Uani 1 d . . .
N10 N 0.97802(14) 0.1179(4) 0.59237(15) 0.0306(8) Uani 1 d . . .
F1 F 0.64960(14) 0.4147(5) 0.07087(16) 0.0831(13) Uani 1 d . . .
F2 F 0.62917(19) 0.1622(4) 0.06909(15) 0.112(2) Uani 1 d . . .
F3 F 0.61319(18) 0.3775(9) 0.09352(18) 0.145(3) Uani 1 d . . .
F4 F 0.56346(12) 0.3411(4) 0.00350(13) 0.0559(9) Uani 1 d . . .
F5 F 0.95543(13) 0.7542(4) 0.71020(13) 0.0562(9) Uani 1 d . . .
F6 F 1.00431(10) 0.9512(3) 0.72257(10) 0.0404(7) Uani 1 d . . .
Fe1 Fe 0.89351(3) 0.17698(8) 0.53152(3) 0.0316(2) Uani 1 d . . .
B1 B 0.6134(3) 0.3193(8) 0.0599(3) 0.0470(15) Uani 1 d . . .
B2 B 1 0.8526(9) 0.75 0.0345(17) Uani 1 d S . .
B3 B 0.75 0.25 0.5 0.072(4) Uani 1 d S . .

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
F7 0.049(4) 0.062(4) 0.047(4) 0.014(3) 0.035(4) 0.024(3)
F8 0.121(9) 0.096(7) 0.086(6) -0.052(5) 0.069(7) -0.027(6)
F9 0.045(4) 0.083(6) 0.065(5) 0.022(4) 0.044(4) 0.015(3)
F10 0.057(4) 0.065(5) 0.079(5) 0.028(4) 0.057(4) 0.022(3)
C1 0.041(3) 0.035(3) 0.033(3) -0.008(2) 0.026(2) -0.006(2)
C2 0.044(3) 0.029(3) 0.046(3) -0.005(2) 0.032(3) -0.008(2)
C3 0.042(3) 0.026(2) 0.044(3) 0.002(2) 0.034(3) -0.001(2)
C4 0.030(2) 0.024(2) 0.037(2) 0.0003(18) 0.026(2) -0.0004(17)
C5 0.044(3) 0.028(2) 0.044(3) 0.004(2) 0.036(3) 0.004(2)
C6 0.043(3) 0.031(2) 0.036(2) 0.005(2) 0.031(2) 0.006(2)
C7 0.043(3) 0.028(2) 0.035(2) -0.001(2) 0.032(2) 0.000(2)
C8 0.035(3) 0.023(2) 0.035(2) 0.0016(18) 0.026(2) 0.0007(18)
C9 0.051(3) 0.027(2) 0.048(3) -0.013(2) 0.041(3) -0.011(2)
C10 0.057(3) 0.025(2) 0.057(3) -0.002(2) 0.047(3) -0.006(2)
C11 0.047(3) 0.024(2) 0.046(3) -0.002(2) 0.039(3) -0.0040(19)
C12 0.064(4) 0.032(3) 0.048(3) 0.008(2) 0.046(3) 0.007(2)
C13 0.056(3) 0.039(3) 0.042(3) -0.001(2) 0.041(3) 0.002(2)
C14 0.048(3) 0.038(3) 0.051(3) -0.002(2) 0.042(3) -0.002(2)
C15 0.064(4) 0.044(3) 0.059(3) 0.000(3) 0.053(3) 0.003(3)
C16 0.077(4) 0.037(3) 0.069(4) 0.003(3) 0.063(4) 0.004(3)
C17 0.068(4) 0.047(3) 0.071(4) 0.012(3) 0.057(4) 0.015(3)
C18 0.040(3) 0.056(4) 0.052(3) 0.006(3) 0.033(3) 0.005(2)
C19 0.040(3) 0.042(3) 0.050(3) -0.002(2) 0.035(3) -0.003(2)
C20 0.048(3) 0.050(3) 0.054(3) 0.006(3) 0.042(3) 0.005(2)
C21 0.042(3) 0.056(4) 0.050(3) 0.006(3) 0.034(3) 0.008(3)
C22 0.039(3) 0.049(3) 0.042(3) 0.012(2) 0.029(3) 0.010(2)
C23 0.035(3) 0.026(2) 0.034(2) 0.0023(19) 0.027(2) 0.0013(18)
C24 0.041(3) 0.038(3) 0.031(2) 0.002(2) 0.027(2) 0.001(2)
C25 0.047(3) 0.048(3) 0.042(3) 0.001(2) 0.037(3) -0.004(2)
C26 0.040(3) 0.065(4) 0.039(3) -0.002(3) 0.033(3) -0.008(2)
C27 0.034(3) 0.039(3) 0.031(2) -0.002(2) 0.025(2) -0.005(2)
C28 0.034(3) 0.073(4) 0.034(3) -0.004(3) 0.025(3) -0.002(3)
C29 0.038(3) 0.070(4) 0.029(3) 0.006(3) 0.022(3) 0.004(3)
C30 0.046(3) 0.032(2) 0.035(3) -0.003(2) 0.032(2) -0.002(2)
C31 0.056(4) 0.079(4) 0.052(3) 0.013(3) 0.045(3) 0.004(3)
C32 0.059(4) 0.088(5) 0.053(3) 0.012(3) 0.048(3) 0.007(3)
C33 0.049(3) 0.069(4) 0.039(3) 0.001(3) 0.034(3) 0.012(3)
C34 0.061(4) 0.048(3) 0.043(3) -0.002(3) 0.040(3) 0.007(3)
C35 0.065(4) 0.063(4) 0.054(4) -0.006(3) 0.045(4) 0.002(3)
C36 0.066(4) 0.063(4) 0.047(4) -0.002(3) 0.036(4) 0.010(3)
C37 0.064(4) 0.065(4) 0.045(4) 0.002(3) 0.034(4) 0.014(3)
C38 0.061(4) 0.067(4) 0.049(3) 0.008(3) 0.043(3) 0.009(3)
N1 0.039(2) 0.027(2) 0.035(2) 0.0027(16) 0.029(2) 0.0024(16)
N2 0.039(2) 0.0259(19) 0.037(2) 0.0014(16) 0.030(2) 0.0010(16)
N3 0.035(2) 0.0271(19) 0.034(2) 0.0030(16) 0.0269(19) 0.0005(15)
N4 0.043(2) 0.0213(18) 0.038(2) -0.0016(16) 0.032(2) 0.0001(16)
N5 0.053(3) 0.026(2) 0.048(2) -0.0012(18) 0.044(2) -0.0006(17)
N6 0.046(3) 0.040(2) 0.046(2) 0.0037(19) 0.039(2) 0.0021(19)
N7 0.038(2) 0.035(2) 0.034(2) 0.0025(17) 0.027(2) 0.0040(17)
N8 0.037(2) 0.0251(19) 0.030(2) -0.0014(16) 0.0256(19) -0.0023(16)
N9 0.030(2) 0.045(2) 0.030(2) -0.0001(17) 0.022(2) -0.0010(17)
N10 0.038(2) 0.0261(19) 0.034(2) -0.0009(16) 0.029(2) -0.0030(16)
F1 0.054(2) 0.062(2) 0.089(3) 0.015(2) 0.043(2) 0.0029(18)
F2 0.127(4) 0.035(2) 0.047(2) 0.0089(16) 0.033(2) 0.000(2)
F3 0.079(3) 0.307(8) 0.067(3) -0.054(4) 0.061(3) -0.021(4)
F4 0.0492(19) 0.058(2) 0.054(2) -0.0171(15) 0.0382(18) -0.0058(15)
F5 0.080(2) 0.0420(18) 0.077(2) -0.0221(16) 0.069(2) -0.0245(16)
F6 0.0492(17) 0.0369(16) 0.0423(15) 0.0070(12) 0.0371(15) 0.0015(12)
Fe1 0.0408(4) 0.0268(4) 0.0356(4) 0.0009(3) 0.0316(4) -0.0002(3)
B1 0.057(4) 0.047(4) 0.054(4) -0.011(3) 0.047(4) -0.006(3)
B2 0.050(5) 0.020(3) 0.046(5) 0 0.040(4) 0
B3 0.060(7) 0.092(9) 0.086(8) -0.040(7) 0.061(7) -0.014(6)

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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
F7 F8 1.299(12) 7_656 ?
F7 B3 1.329(6) . ?
F8 B3 1.248(8) . ?
F8 F7 1.299(12) 7_656 ?
F9 B3 1.400(7) . ?
F10 B3 1.635(7) . ?
C1 N1 1.345(6) . ?
C1 C2 1.403(7) . ?
C1 H1 0.95 . ?
C2 C3 1.369(7) . ?
C2 H2 0.95 . ?
C3 N2 1.363(6) . ?
C3 H3 0.95 . ?
C4 N3 1.342(5) . ?
C4 C5 1.383(6) . ?
C4 N2 1.410(6) . ?
C5 C6 1.400(7) . ?
C5 H4 0.95 . ?
C6 C7 1.389(7) . ?
C6 C12 1.474(7) . ?
C7 C8 1.371(6) . ?
C7 H5 0.95 . ?
C8 N3 1.329(6) . ?
C8 N4 1.422(6) . ?
C9 N4 1.358(6) . ?
C9 C10 1.360(7) . ?
C9 H6 0.95 . ?
C10 C11 1.392(7) . ?
C10 H7 0.95 . ?
C11 N5 1.337(6) . ?
C11 H8 0.95 . ?
C12 C13 1.334(7) . ?
C12 H9 0.95 . ?
C13 C14 1.474(7) . ?
C13 H10 0.95 . ?
C14 C19 1.398(7) . ?
C14 C15 1.406(7) . ?
C15 C16 1.375(7) . ?
C15 H11 0.95 . ?
C16 C17 1.376(8) . ?
C16 H12 0.95 . ?
C17 C18 1.387(8) . ?
C17 H13 0.95 . ?
C18 C19 1.395(7) . ?
C18 H14 0.95 . ?
C19 H15 0.95 . ?
C20 N6 1.332(6) . ?
C20 C21 1.415(7) . ?
C20 H16 0.95 . ?
C21 C22 1.366(8) . ?
C21 H17 0.95 . ?
C22 N7 1.374(6) . ?
C22 H18 0.95 . ?
C23 N8 1.336(5) . ?
C23 C24 1.378(6) . ?
C23 N7 1.402(6) . ?
C24 C25 1.403(7) . ?
C24 H19 0.95 . ?
C25 C26 1.395(7) . ?
C25 C31 1.478(7) . ?
C26 C27 1.385(6) . ?
C26 H20 0.95 . ?
C27 N8 1.334(6) . ?
C27 N9 1.415(6) . ?
C28 N9 1.357(6) . ?
C28 C29 1.361(7) . ?
C28 H21 0.95 . ?
C29 C30 1.416(7) . ?
C29 H22 0.95 . ?
C30 N10 1.329(6) . ?
C30 H23 0.95 . ?
C31 C32 1.331(8) . ?
C31 H24 0.95 . ?
C32 C33 1.497(9) . ?
C32 H25 0.95 . ?
C33 C34 1.400(8) . ?
C33 C38 1.411(8) . ?
C34 C35 1.401(8) . ?
C34 H26 0.95 . ?
C35 C36 1.408(9) . ?
C35 H27 0.95 . ?
C36 C37 1.386(10) . ?
C36 H28 0.95 . ?
C37 C38 1.389(9) . ?
C37 H29 0.95 . ?
C38 H30 0.95 . ?
N1 N2 1.374(5) . ?
N1 Fe1 2.150(4) . ?
N3 Fe1 2.145(4) . ?
N4 N5 1.368(5) . ?
N5 Fe1 2.217(4) . ?
N6 N7 1.378(5) . ?
N6 Fe1 2.157(4) . ?
N8 Fe1 2.129(4) . ?
N9 N10 1.371(5) . ?
N10 Fe1 2.219(4) . ?
F1 B1 1.389(7) . ?
F2 B1 1.343(7) . ?
F3 B1 1.334(7) . ?
F4 B1 1.396(8) . ?
F5 B2 1.387(5) . ?
F6 B2 1.401(5) . ?
B2 F5 1.387(5) 2_756 ?
B2 F6 1.401(5) 2_756 ?
B3 F8 1.248(8) 7_656 ?
B3 F7 1.329(6) 7_656 ?
B3 F9 1.400(7) 7_656 ?
B3 F10 1.635(7) 7_656 ?

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
F8 F7 B3 56.6(4) 7_656 . ?
B3 F8 F7 62.9(5) . 7_656 ?
N1 C1 C2 111.6(4) . . ?
N1 C1 H1 124.2 . . ?
C2 C1 H1 124.2 . . ?
C3 C2 C1 105.2(4) . . ?
C3 C2 H2 127.4 . . ?
C1 C2 H2 127.4 . . ?
N2 C3 C2 107.6(4) . . ?
N2 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
N3 C4 C5 123.0(4) . . ?
N3 C4 N2 112.3(4) . . ?
C5 C4 N2 124.7(4) . . ?
C4 C5 C6 117.8(4) . . ?
C4 C5 H4 121.1 . . ?
C6 C5 H4 121.1 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 C12 120.7(4) . . ?
C5 C6 C12 119.6(4) . . ?
C8 C7 C6 117.3(4) . . ?
C8 C7 H5 121.3 . . ?
C6 C7 H5 121.3 . . ?
N3 C8 C7 124.8(4) . . ?
N3 C8 N4 112.1(4) . . ?
C7 C8 N4 123.1(4) . . ?
N4 C9 C10 107.1(4) . . ?
N4 C9 H6 126.4 . . ?
C10 C9 H6 126.4 . . ?
C9 C10 C11 106.4(4) . . ?
C9 C10 H7 126.8 . . ?
C11 C10 H7 126.8 . . ?
N5 C11 C10 110.4(4) . . ?
N5 C11 H8 124.8 . . ?
C10 C11 H8 124.8 . . ?
C13 C12 C6 128.6(5) . . ?
C13 C12 H9 115.7 . . ?
C6 C12 H9 115.7 . . ?
C12 C13 C14 128.8(5) . . ?
C12 C13 H10 115.6 . . ?
C14 C13 H10 115.6 . . ?
C19 C14 C15 118.2(5) . . ?
C19 C14 C13 120.3(5) . . ?
C15 C14 C13 121.4(5) . . ?
C16 C15 C14 121.1(6) . . ?
C16 C15 H11 119.5 . . ?
C14 C15 H11 119.5 . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H12 119.9 . . ?
C17 C16 H12 119.9 . . ?
C16 C17 C18 120.3(5) . . ?
C16 C17 H13 119.9 . . ?
C18 C17 H13 119.9 . . ?
C17 C18 C19 119.9(6) . . ?
C17 C18 H14 120.1 . . ?
C19 C18 H14 120.1 . . ?
C18 C19 C14 120.4(5) . . ?
C18 C19 H15 119.8 . . ?
C14 C19 H15 119.8 . . ?
N6 C20 C21 110.9(5) . . ?
N6 C20 H16 124.5 . . ?
C21 C20 H16 124.5 . . ?
C22 C21 C20 106.1(5) . . ?
C22 C21 H17 126.9 . . ?
C20 C21 H17 126.9 . . ?
C21 C22 N7 106.5(5) . . ?
C21 C22 H18 126.7 . . ?
N7 C22 H18 126.7 . . ?
N8 C23 C24 123.1(4) . . ?
N8 C23 N7 112.9(4) . . ?
C24 C23 N7 123.9(4) . . ?
C23 C24 C25 118.6(4) . . ?
C23 C24 H19 120.7 . . ?
C25 C24 H19 120.7 . . ?
C26 C25 C24 118.5(4) . . ?
C26 C25 C31 120.2(5) . . ?
C24 C25 C31 121.2(5) . . ?
C27 C26 C25 118.0(5) . . ?
C27 C26 H20 121 . . ?
C25 C26 H20 121 . . ?
N8 C27 C26 123.7(4) . . ?
N8 C27 N9 112.6(4) . . ?
C26 C27 N9 123.7(4) . . ?
N9 C28 C29 107.3(5) . . ?
N9 C28 H21 126.3 . . ?
C29 C28 H21 126.3 . . ?
C28 C29 C30 105.6(5) . . ?
C28 C29 H22 127.2 . . ?
C30 C29 H22 127.2 . . ?
N10 C30 C29 110.5(4) . . ?
N10 C30 H23 124.7 . . ?
C29 C30 H23 124.7 . . ?
C32 C31 C25 129.6(6) . . ?
C32 C31 H24 115.2 . . ?
C25 C31 H24 115.2 . . ?
C31 C32 C33 128.5(6) . . ?
C31 C32 H25 115.7 . . ?
C33 C32 H25 115.7 . . ?
C34 C33 C38 119.3(6) . . ?
C34 C33 C32 123.3(5) . . ?
C38 C33 C32 117.3(6) . . ?
C33 C34 C35 120.9(6) . . ?
C33 C34 H26 119.5 . . ?
C35 C34 H26 119.5 . . ?
C34 C35 C36 118.9(7) . . ?
C34 C35 H27 120.5 . . ?
C36 C35 H27 120.5 . . ?
C37 C36 C35 120.1(6) . . ?
C37 C36 H28 120 . . ?
C35 C36 H28 120 . . ?
C36 C37 C38 121.1(6) . . ?
C36 C37 H29 119.4 . . ?
C38 C37 H29 119.4 . . ?
C37 C38 C33 119.5(6) . . ?
C37 C38 H30 120.3 . . ?
C33 C38 H30 120.3 . . ?
C1 N1 N2 104.5(4) . . ?
C1 N1 Fe1 140.2(3) . . ?
N2 N1 Fe1 115.3(3) . . ?
C3 N2 N1 111.2(4) . . ?
C3 N2 C4 130.3(4) . . ?
N1 N2 C4 118.4(4) . . ?
C8 N3 C4 117.5(4) . . ?
C8 N3 Fe1 122.3(3) . . ?
C4 N3 Fe1 120.2(3) . . ?
C9 N4 N5 110.6(4) . . ?
C9 N4 C8 131.4(4) . . ?
N5 N4 C8 118.0(4) . . ?
C11 N5 N4 105.5(4) . . ?
C11 N5 Fe1 138.4(3) . . ?
N4 N5 Fe1 114.5(3) . . ?
C20 N6 N7 105.1(4) . . ?
C20 N6 Fe1 140.3(4) . . ?
N7 N6 Fe1 114.3(3) . . ?
C22 N7 N6 111.3(4) . . ?
C22 N7 C23 129.9(4) . . ?
N6 N7 C23 118.5(4) . . ?
C27 N8 C23 118.0(4) . . ?
C27 N8 Fe1 121.9(3) . . ?
C23 N8 Fe1 119.8(3) . . ?
C28 N9 N10 111.1(4) . . ?
C28 N9 C27 130.3(4) . . ?
N10 N9 C27 118.5(4) . . ?
C30 N10 N9 105.4(4) . . ?
C30 N10 Fe1 140.2(3) . . ?
N9 N10 Fe1 113.9(3) . . ?
N8 Fe1 N3 154.60(15) . . ?
N8 Fe1 N1 129.30(14) . . ?
N3 Fe1 N1 73.66(14) . . ?
N8 Fe1 N6 74.10(16) . . ?
N3 Fe1 N6 118.88(15) . . ?
N1 Fe1 N6 95.48(15) . . ?
N8 Fe1 N5 85.33(14) . . ?
N3 Fe1 N5 72.18(14) . . ?
N1 Fe1 N5 145.35(14) . . ?
N6 Fe1 N5 95.83(16) . . ?
N8 Fe1 N10 72.82(14) . . ?
N3 Fe1 N10 93.04(14) . . ?
N1 Fe1 N10 102.80(14) . . ?
N6 Fe1 N10 146.75(15) . . ?
N5 Fe1 N10 84.74(14) . . ?
F3 B1 F2 115.9(6) . . ?
F3 B1 F1 106.2(5) . . ?
F2 B1 F1 106.2(5) . . ?
F3 B1 F4 109.1(5) . . ?
F2 B1 F4 110.3(5) . . ?
F1 B1 F4 109.0(5) . . ?
F5 B2 F5 109.8(6) . 2_756 ?
F5 B2 F6 109.24(18) . 2_756 ?
F5 B2 F6 109.06(17) 2_756 2_756 ?
F5 B2 F6 109.06(17) . . ?
F5 B2 F6 109.24(18) 2_756 . ?
F6 B2 F6 110.4(5) 2_756 . ?
F8 B3 F8 180.0(11) 7_656 . ?
F8 B3 F7 119.5(6) 7_656 7_656 ?
F8 B3 F7 60.5(6) . 7_656 ?
F8 B3 F7 60.5(6) 7_656 . ?
F8 B3 F7 119.5(6) . . ?
F7 B3 F7 180.0(7) 7_656 . ?
F8 B3 F9 61.0(6) 7_656 7_656 ?
F8 B3 F9 119.0(6) . 7_656 ?
F7 B3 F9 69.2(4) 7_656 7_656 ?
F7 B3 F9 110.8(4) . 7_656 ?
F8 B3 F9 119.0(6) 7_656 . ?
F8 B3 F9 61.0(6) . . ?
F7 B3 F9 110.8(4) 7_656 . ?
F7 B3 F9 69.2(4) . . ?
F9 B3 F9 180.0(6) 7_656 . ?
F8 B3 F10 104.7(6) 7_656 7_656 ?
F8 B3 F10 75.3(6) . 7_656 ?
F7 B3 F10 99.0(4) 7_656 7_656 ?
F7 B3 F10 81.0(4) . 7_656 ?
F9 B3 F10 81.2(4) 7_656 7_656 ?
F9 B3 F10 98.8(4) . 7_656 ?
F8 B3 F10 75.3(6) 7_656 . ?
F8 B3 F10 104.7(6) . . ?
F7 B3 F10 81.0(4) 7_656 . ?
F7 B3 F10 99.0(4) . . ?
F9 B3 F10 98.8(4) 7_656 . ?
F9 B3 F10 81.2(4) . . ?
F10 B3 F10 180.0(6) 7_656 . ?

# Attachment '- Fe(trans-2)2(BF4)22PC.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2008-03-02 at 15:16:16
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\wingx\files\cifdoc.dat
# CIF files read : auto

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_Fe(trans-2)2(BF4)22PC
_database_code_depnum_ccdc_archive 'CCDC 811071'
#TrackingRef '- Fe(trans-2)2(BF4)22PC.cif'

_audit_creation_date             2008-03-02T15:16:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_sum            'C46 H42 B2 F8 Fe N10 O6'
_chemical_formula_moiety         'C38 H30 Fe N10, 2(C4 H6 O3), 2(B F4)'
_chemical_formula_weight         1060.37

#------------------ UNIT CELL INFORMATION -----------------------------------#

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                   17.211(4)
_cell_length_b                   15.170(3)
_cell_length_c                   19.113(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.999(3)
_cell_angle_gamma                90
_cell_volume                     4626.9(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5863
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      27.47
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  '-C 2yc '

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       Block
_exptl_crystal_colour            Dark-red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_preparation       Propylenecarbonate/Ethylacetate/Diethylether
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.8668
_exptl_absorpt_correction_T_max  0.9513

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_type           MoK\a
_diffrn_measurement_method       dtintegrate.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_reflns_number            17916
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_reflns_number_total             5274
_reflns_number_gt                3975
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_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^)+(0.0735P)^2^+2.7862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5274
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1493
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.406

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0 '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'
O O 0.0106 0.006 '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'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C12 C 0.2595(3) 0.0505(3) 0.4186(3) 0.0227(14) Uani 0.542(10) d P 1 A
H12 H 0.2175 0.0938 0.412 0.027 Uiso 0.542(10) calc PR 1 A
C13 C 0.2600(3) -0.0003(3) 0.3614(3) 0.0224(14) Uani 0.542(10) d P 1 A
H13 H 0.3025 -0.0431 0.3682 0.027 Uiso 0.542(10) calc PR 1 A
C20 C 0.2995(4) 0.0097(4) 0.4119(3) 0.0292(19) Uani 0.458(10) d P 2 A
H20 H 0.3292 -0.028 0.3908 0.035 Uiso 0.458(10) calc PR 2 A
C21 C 0.2269(4) 0.0464(4) 0.3729(4) 0.0296(18) Uani 0.458(10) d P 2 A
H21 H 0.1991 0.0874 0.3931 0.035 Uiso 0.458(10) calc PR 2 A
C1 C 0.40351(17) 0.17958(18) 0.79516(16) 0.0378(6) Uani 1 d . . .
H1 H 0.4335 0.1833 0.8481 0.045 Uiso 1 calc R . .
C2 C 0.3359(2) 0.2334(2) 0.7542(2) 0.0598(9) Uani 1 d . . .
H2 H 0.3118 0.2791 0.7735 0.072 Uiso 1 calc R . .
C3 C 0.31143(19) 0.2071(2) 0.6808(2) 0.0550(9) Uani 1 d . . .
H3 H 0.267 0.2316 0.639 0.066 Uiso 1 calc R . .
C4 C 0.36773(16) 0.08848(18) 0.62017(14) 0.0351(6) Uani 1 d . . .
C5 C 0.3152(2) 0.0922(2) 0.54529(15) 0.0550(10) Uani 1 d . . A
H5 H 0.2698 0.1327 0.5285 0.066 Uiso 1 calc R . .
C6 C 0.3303(3) 0.0351(3) 0.49515(16) 0.0673(13) Uani 1 d . . .
C7 C 0.3975(3) -0.0237(2) 0.52202(16) 0.0618(12) Uani 1 d . . A
H7 H 0.4091 -0.0634 0.4888 0.074 Uiso 1 calc R . .
C8 C 0.4469(2) -0.02279(18) 0.59854(14) 0.0383(7) Uani 1 d . . .
C9 C 0.5517(3) -0.1451(2) 0.6153(2) 0.0595(10) Uani 1 d . . .
H9 H 0.5353 -0.1681 0.5656 0.071 Uiso 1 calc R . A
C10 C 0.6153(3) -0.1751(2) 0.6782(3) 0.0655(11) Uani 1 d . . A
H10 H 0.6519 -0.223 0.6808 0.079 Uiso 1 calc R . .
C11 C 0.61592(19) -0.12116(19) 0.7381(2) 0.0455(7) Uani 1 d . . .
H11 H 0.6538 -0.1273 0.7889 0.055 Uiso 1 calc R . A
C14 C 0.1910(2) 0.0132(3) 0.28677(17) 0.0686(13) Uani 1 d . . .
C15 C 0.1180(3) 0.0624(3) 0.25967(17) 0.0738(12) Uani 1 d . . A
H15 H 0.1041 0.0994 0.2934 0.089 Uiso 1 calc R . .
C16 C 0.0643(2) 0.0588(3) 0.18404(17) 0.0624(10) Uani 1 d . . .
H16 H 0.0146 0.0932 0.1664 0.075 Uiso 1 calc R . A
C17 C 0.08399(18) 0.0053(2) 0.13550(14) 0.0411(7) Uani 1 d . . A
H17 H 0.0483 0.0025 0.0837 0.049 Uiso 1 calc R . .
C18 C 0.1554(2) -0.0440(3) 0.16213(19) 0.0647(10) Uani 1 d . . .
H18 H 0.169 -0.0817 0.1287 0.078 Uiso 1 calc R . A
C19 C 0.2080(2) -0.0396(3) 0.2370(2) 0.0803(14) Uani 1 d . . A
H19 H 0.2574 -0.0744 0.2541 0.096 Uiso 1 calc R . .
C22 C 0.33080(18) 0.73885(19) 0.45901(18) 0.0403(7) Uani 1 d . . .
C23 C 0.4072(3) 0.6675(2) 0.5686(2) 0.0647(10) Uani 1 d . . .
H23 H 0.464 0.6593 0.5668 0.078 Uiso 1 calc R . .
C24 C 0.3499(3) 0.6054(2) 0.5139(2) 0.0628(10) Uani 1 d . . .
H24A H 0.3804 0.5518 0.509 0.075 Uiso 1 calc R . .
H24B H 0.3037 0.5877 0.5299 0.075 Uiso 1 calc R . .
C25 C 0.4169(3) 0.6665(2) 0.6468(2) 0.0642(10) Uani 1 d . . .
H25A H 0.4576 0.7117 0.6744 0.096 Uiso 1 calc R . .
H25B H 0.437 0.6084 0.6685 0.096 Uiso 1 calc R . .
H25C H 0.3629 0.6789 0.6508 0.096 Uiso 1 calc R . .
B1 B 0.08441(18) 0.2014(2) 0.47282(16) 0.0318(6) Uani 1 d . . .
N1 N 0.42001(12) 0.12263(14) 0.75008(11) 0.0275(4) Uani 1 d . . A
N2 N 0.36215(13) 0.13983(15) 0.67867(12) 0.0335(5) Uani 1 d . . .
N3 N 0.43204(13) 0.03218(13) 0.64646(10) 0.0280(4) Uani 1 d . . A
N4 N 0.51652(17) -0.07615(15) 0.63753(13) 0.0404(6) Uani 1 d . . A
N5 N 0.55649(14) -0.06073(14) 0.71403(12) 0.0331(5) Uani 1 d . . A
O1 O 0.30709(14) 0.79698(14) 0.41410(13) 0.0522(6) Uani 1 d . . .
O2 O 0.37480(15) 0.75197(13) 0.53270(12) 0.0491(5) Uani 1 d . . .
O3 O 0.31773(15) 0.65345(14) 0.44316(13) 0.0512(5) Uani 1 d . . .
F1 F 0.10142(12) 0.20746(12) 0.40864(10) 0.0531(5) Uani 1 d . . .
F2 F 0.01314(12) 0.24968(17) 0.46339(10) 0.0714(7) Uani 1 d . . .
F3 F 0.15049(10) 0.23659(10) 0.53443(9) 0.0436(4) Uani 1 d . . .
F4 F 0.07178(14) 0.11548(13) 0.48712(10) 0.0758(7) Uani 1 d . . .
Fe1 Fe 0.5 0.03113(3) 0.75 0.02190(15) Uani 1 d S . .

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
C12 0.022(2) 0.030(3) 0.010(3) 0.0004(18) -0.001(2) 0.0047(19)
C13 0.017(2) 0.029(2) 0.015(3) 0.0003(18) -0.0017(19) 0.0014(18)
C20 0.031(4) 0.034(3) 0.021(4) 0.000(2) 0.010(3) -0.002(3)
C21 0.031(4) 0.034(4) 0.019(4) 0.000(2) 0.005(3) 0.000(3)
C1 0.0346(14) 0.0389(15) 0.0409(15) -0.0049(12) 0.0155(12) 0.0057(11)
C2 0.050(2) 0.065(2) 0.065(2) 0.0052(18) 0.0230(18) 0.0259(17)
C3 0.0329(16) 0.061(2) 0.064(2) 0.0220(17) 0.0106(15) 0.0218(14)
C4 0.0280(13) 0.0433(15) 0.0225(12) 0.0087(11) -0.0039(10) -0.0128(11)
C5 0.0456(17) 0.070(2) 0.0257(14) 0.0207(15) -0.0142(12) -0.0324(16)
C6 0.083(3) 0.076(3) 0.0170(14) 0.0163(16) -0.0120(15) -0.054(2)
C7 0.113(3) 0.058(2) 0.0180(13) -0.0177(14) 0.0290(18) -0.057(2)
C8 0.0576(18) 0.0369(15) 0.0212(12) -0.0064(11) 0.0158(12) -0.0231(13)
C9 0.081(3) 0.0451(18) 0.083(3) -0.0333(18) 0.065(2) -0.0256(18)
C10 0.064(2) 0.0433(19) 0.117(4) -0.028(2) 0.066(3) -0.0095(17)
C11 0.0400(16) 0.0343(15) 0.072(2) -0.0013(14) 0.0322(16) 0.0029(12)
C14 0.057(2) 0.100(3) 0.0215(14) 0.0262(18) -0.0169(14) -0.048(2)
C15 0.105(3) 0.084(3) 0.0223(15) -0.0154(17) 0.0125(19) -0.025(3)
C16 0.069(2) 0.075(2) 0.0285(15) -0.0070(16) 0.0019(15) 0.0114(19)
C17 0.0362(15) 0.0546(17) 0.0191(12) 0.0000(12) -0.0049(11) -0.0034(13)
C18 0.0428(19) 0.101(3) 0.0382(17) 0.0033(18) 0.0012(14) 0.0124(19)
C19 0.0384(19) 0.133(4) 0.044(2) 0.029(2) -0.0135(16) 0.005(2)
C22 0.0371(15) 0.0362(15) 0.0535(18) 0.0025(13) 0.0237(14) 0.0026(12)
C23 0.085(3) 0.0426(19) 0.065(2) 0.0105(17) 0.027(2) 0.0181(18)
C24 0.083(3) 0.0366(18) 0.060(2) 0.0084(15) 0.017(2) -0.0038(17)
C25 0.069(2) 0.062(2) 0.055(2) 0.0139(18) 0.0162(18) -0.0101(19)
B1 0.0264(14) 0.0371(16) 0.0265(14) 0.0024(12) 0.0039(11) 0.0040(12)
N1 0.0208(9) 0.0345(11) 0.0215(10) 0.0010(8) 0.0014(8) -0.0006(8)
N2 0.0226(10) 0.0416(13) 0.0275(11) 0.0099(9) -0.0008(8) 0.0027(9)
N3 0.0313(11) 0.0322(11) 0.0158(9) -0.0021(8) 0.0036(8) -0.0113(9)
N4 0.0643(17) 0.0337(12) 0.0359(12) -0.0139(10) 0.0333(12) -0.0162(11)
N5 0.0414(13) 0.0301(11) 0.0331(12) -0.0037(9) 0.0202(10) -0.0042(9)
O1 0.0513(13) 0.0459(13) 0.0589(14) 0.0143(11) 0.0201(11) 0.0078(10)
O2 0.0670(15) 0.0307(11) 0.0495(13) 0.0044(9) 0.0216(11) 0.0101(10)
O3 0.0603(14) 0.0364(11) 0.0550(13) -0.0034(10) 0.0194(11) -0.0019(10)
F1 0.0714(13) 0.0546(11) 0.0482(10) -0.0146(9) 0.0394(10) -0.0096(9)
F2 0.0399(10) 0.1293(19) 0.0349(9) -0.0145(11) 0.0025(8) 0.0374(11)
F3 0.0313(8) 0.0402(9) 0.0444(9) -0.0043(7) -0.0029(7) 0.0034(7)
F4 0.0920(17) 0.0569(13) 0.0457(11) 0.0141(9) -0.0117(10) -0.0337(11)
Fe1 0.0230(2) 0.0256(3) 0.0134(2) 0 0.00257(17) 0

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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
C12 C13 1.341(9) . ?
C12 C6 1.531(6) . ?
C12 H12 0.95 . ?
C13 C14 1.490(5) . ?
C13 H13 0.95 . ?
C20 C21 1.316(11) . ?
C20 C6 1.526(7) . ?
C20 H20 0.95 . ?
C21 C14 1.607(8) . ?
C21 H21 0.95 . ?
C1 N1 1.324(3) . ?
C1 C2 1.397(4) . ?
C1 H1 0.95 . ?
C2 C3 1.364(5) . ?
C2 H2 0.95 . ?
C3 N2 1.354(4) . ?
C3 H3 0.95 . ?
C4 N3 1.338(3) . ?
C4 C5 1.378(3) . ?
C4 N2 1.395(4) . ?
C5 C6 1.387(6) . ?
C5 H5 0.95 . ?
C6 C7 1.397(6) . ?
C7 C8 1.389(4) . ?
C7 H7 0.95 . ?
C8 N3 1.332(3) . ?
C8 N4 1.406(4) . ?
C9 N4 1.354(4) . ?
C9 C10 1.365(6) . ?
C9 H9 0.95 . ?
C10 C11 1.405(4) . ?
C10 H10 0.95 . ?
C11 N5 1.321(4) . ?
C11 H11 0.95 . ?
C14 C19 1.357(6) . ?
C14 C15 1.384(6) . ?
C15 C16 1.395(4) . ?
C15 H15 0.95 . ?
C16 C17 1.367(4) . ?
C16 H16 0.95 . ?
C17 C18 1.364(5) . ?
C17 H17 0.95 . ?
C18 C19 1.378(4) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C22 O1 1.191(3) . ?
C22 O3 1.330(3) . ?
C22 O2 1.341(4) . ?
C23 C25 1.440(5) . ?
C23 O2 1.462(4) . ?
C23 C24 1.477(5) . ?
C23 H23 1 . ?
C24 O3 1.452(4) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
B1 F4 1.366(4) . ?
B1 F1 1.367(3) . ?
B1 F2 1.381(3) . ?
B1 F3 1.401(3) . ?
N1 N2 1.380(3) . ?
N1 Fe1 1.955(2) . ?
N3 Fe1 1.8843(19) . ?
N4 N5 1.383(3) . ?
N5 Fe1 1.965(2) . ?
Fe1 N3 1.8843(19) 2_656 ?
Fe1 N1 1.955(2) 2_656 ?
Fe1 N5 1.965(2) 2_656 ?

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
C13 C12 C6 116.4(5) . . ?
C13 C12 H12 121.8 . . ?
C6 C12 H12 121.8 . . ?
C12 C13 C14 117.1(5) . . ?
C12 C13 H13 121.5 . . ?
C14 C13 H13 121.5 . . ?
C21 C20 C6 111.7(6) . . ?
C21 C20 H20 124.2 . . ?
C6 C20 H20 124.2 . . ?
C20 C21 C14 111.5(6) . . ?
C20 C21 H21 124.2 . . ?
C14 C21 H21 124.2 . . ?
N1 C1 C2 110.7(3) . . ?
N1 C1 H1 124.6 . . ?
C2 C1 H1 124.6 . . ?
C3 C2 C1 106.1(3) . . ?
C3 C2 H2 127 . . ?
C1 C2 H2 127 . . ?
N2 C3 C2 107.3(3) . . ?
N2 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
N3 C4 C5 123.0(3) . . ?
N3 C4 N2 110.5(2) . . ?
C5 C4 N2 126.5(3) . . ?
C4 C5 C6 118.2(3) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C5 C6 C7 119.3(3) . . ?
C5 C6 C20 142.8(4) . . ?
C7 C6 C20 98.0(4) . . ?
C5 C6 C12 106.0(4) . . ?
C7 C6 C12 134.6(4) . . ?
C8 C7 C6 118.5(3) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
N3 C8 C7 122.0(3) . . ?
N3 C8 N4 109.9(2) . . ?
C7 C8 N4 128.0(3) . . ?
N4 C9 C10 106.7(3) . . ?
N4 C9 H9 126.6 . . ?
C10 C9 H9 126.6 . . ?
C9 C10 C11 106.3(3) . . ?
C9 C10 H10 126.8 . . ?
C11 C10 H10 126.8 . . ?
N5 C11 C10 110.6(3) . . ?
N5 C11 H11 124.7 . . ?
C10 C11 H11 124.7 . . ?
C19 C14 C15 117.4(3) . . ?
C19 C14 C13 106.6(4) . . ?
C15 C14 C13 136.0(4) . . ?
C19 C14 C21 143.3(4) . . ?
C15 C14 C21 99.3(4) . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 121.7(4) . . ?
C14 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
O1 C22 O3 125.0(3) . . ?
O1 C22 O2 123.6(3) . . ?
O3 C22 O2 111.4(2) . . ?
C25 C23 O2 111.8(3) . . ?
C25 C23 C24 121.1(4) . . ?
O2 C23 C24 101.0(3) . . ?
C25 C23 H23 107.4 . . ?
O2 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
O3 C24 C23 105.0(3) . . ?
O3 C24 H24A 110.7 . . ?
C23 C24 H24A 110.7 . . ?
O3 C24 H24B 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F4 B1 F1 110.3(2) . . ?
F4 B1 F2 109.4(3) . . ?
F1 B1 F2 109.0(2) . . ?
F4 B1 F3 109.6(2) . . ?
F1 B1 F3 110.4(2) . . ?
F2 B1 F3 108.0(2) . . ?
C1 N1 N2 105.6(2) . . ?
C1 N1 Fe1 141.85(18) . . ?
N2 N1 Fe1 112.39(15) . . ?
C3 N2 N1 110.3(2) . . ?
C3 N2 C4 133.2(2) . . ?
N1 N2 C4 116.5(2) . . ?
C8 N3 C4 119.1(2) . . ?
C8 N3 Fe1 120.87(19) . . ?
C4 N3 Fe1 120.04(17) . . ?
C9 N4 N5 111.0(3) . . ?
C9 N4 C8 132.1(3) . . ?
N5 N4 C8 116.8(2) . . ?
C11 N5 N4 105.3(2) . . ?
C11 N5 Fe1 142.2(2) . . ?
N4 N5 Fe1 112.00(17) . . ?
C22 O2 C23 109.2(2) . . ?
C22 O3 C24 107.7(2) . . ?
N3 Fe1 N3 179.03(13) . 2_656 ?
N3 Fe1 N1 98.83(8) . 2_656 ?
N3 Fe1 N1 80.48(9) 2_656 2_656 ?
N3 Fe1 N1 80.48(9) . . ?
N3 Fe1 N1 98.83(8) 2_656 . ?
N1 Fe1 N1 89.55(12) 2_656 . ?
N3 Fe1 N5 80.35(9) . . ?
N3 Fe1 N5 100.34(9) 2_656 . ?
N1 Fe1 N5 93.58(9) 2_656 . ?
N1 Fe1 N5 160.83(9) . . ?
N3 Fe1 N5 100.34(9) . 2_656 ?
N3 Fe1 N5 80.35(9) 2_656 2_656 ?
N1 Fe1 N5 160.83(9) 2_656 2_656 ?
N1 Fe1 N5 93.58(9) . 2_656 ?
N5 Fe1 N5 89.65(13) . 2_656 ?