# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1059594'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   13.0140(10)
_cell_length_b                   12.4490(10)
_cell_length_c                   17.724(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.550(10)
_cell_angle_gamma                90
_cell_volume                     2852.7(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C24 H24 B0.50 Cl4 F2 Fe2 N8 O8 
# Dc =      1.98 Fooo =   1416.00 Mu =     14.73 M =    849.41
# Found Formula = C26 H32 B1 Cl1 F4 Fe1 N6 O5 
# Dc =      1.60 FOOO =   1416.00 Mu =      6.98 M =    686.68

_chemical_formula_sum            'C26 H32 B1 Cl1 F4 Fe1 N6 O5'
_chemical_formula_moiety         'C26 H30 Fe N6 O4, B F4, Cl, H2 O'
_chemical_compound_source        ?
_chemical_formula_weight         686.68


_cell_measurement_reflns_used    7799
_cell_measurement_theta_min      4.0910
_cell_measurement_theta_max      29.1780
_cell_measurement_temperature    160

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.125
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_max          0.359

_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    0.698

# Sheldrick geometric approximatio 0.79 0.92 
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      160
_diffrn_reflns_number            26543
_reflns_number_total             7034
_diffrn_reflns_av_R_equivalents  0.072
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7034 
# Theoretical number of reflections is about 16212 


_diffrn_reflns_theta_min         2.834
_diffrn_reflns_theta_max         29.711
_diffrn_measured_fraction_theta_max 0.867

_diffrn_reflns_theta_full        26.387
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -18
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   2.85
_oxford_diffrn_Wilson_scale      0.29

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.56
_refine_diff_density_max         1.05


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         7015
_refine_ls_number_restraints     0
_refine_ls_number_parameters     398
_oxford_refine_ls_R_factor_ref   0.0928
_refine_ls_wR_factor_ref         0.1680
_refine_ls_goodness_of_fit_ref   0.9847
_refine_ls_shift/su_max          0.0005195
_refine_ls_shift/su_mean         0.0000338


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7015
_refine_ls_R_factor_all          0.0928
_refine_ls_wR_factor_all         0.1680

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4994
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_gt          0.1207

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 889. 0.137E+04 698. 181. 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe1 Fe 0.49399(4) 0.63994(4) 0.74465(3) 0.0257 1.0000 Uani . . . . . .
N2 N 0.4822(2) 0.7641(3) 0.67531(18) 0.0267 1.0000 Uani . . . . . .
C3 C 0.3976(3) 0.8204(3) 0.6495(2) 0.0273 1.0000 Uani . . . . . .
C4 C 0.4021(3) 0.9143(3) 0.6073(2) 0.0292 1.0000 Uani . . . . . .
C5 C 0.4981(3) 0.9530(3) 0.5923(2) 0.0337 1.0000 Uani . . . . . .
C6 C 0.5849(3) 0.8935(4) 0.6168(2) 0.0352 1.0000 Uani . . . . . .
C7 C 0.5756(3) 0.8011(3) 0.6578(2) 0.0295 1.0000 Uani . . . . . .
C8 C 0.6687(3) 0.7379(3) 0.6921(2) 0.0327 1.0000 Uani . . . . . .
N9 N 0.6361(2) 0.6286(3) 0.71133(19) 0.0295 1.0000 Uani . . . . . .
C10 C 0.6332(3) 0.5536(4) 0.6439(2) 0.0369 1.0000 Uani . . . . . .
C11 C 0.5233(3) 0.5397(4) 0.6058(2) 0.0361 1.0000 Uani . . . . . .
N12 N 0.4529(3) 0.5283(3) 0.66645(19) 0.0305 1.0000 Uani . . . . . .
C13 C 0.4648(4) 0.4190(3) 0.7037(3) 0.0401 1.0000 Uani . . . . . .
C14 C 0.4683(4) 0.4267(3) 0.7896(3) 0.0364 1.0000 Uani . . . . . .
N15 N 0.5363(3) 0.5191(3) 0.8160(2) 0.0306 1.0000 Uani . . . . . .
C16 C 0.6483(3) 0.4909(4) 0.8105(3) 0.0386 1.0000 Uani . . . . . .
C17 C 0.7040(3) 0.5841(4) 0.7777(2) 0.0345 1.0000 Uani . . . . . .
H171 H 0.7169 0.6396 0.8154 0.0423 1.0000 Uiso R . . . . .
H172 H 0.7694 0.5602 0.7613 0.0421 1.0000 Uiso R . . . . .
H161 H 0.6821 0.4737 0.8610 0.0459 1.0000 Uiso R . . . . .
H162 H 0.6505 0.4291 0.7775 0.0461 1.0000 Uiso R . . . . .
C18 C 0.5220(3) 0.5557(3) 0.8940(2) 0.0323 1.0000 Uani . . . . . .
C19 C 0.5510(3) 0.6725(4) 0.9019(2) 0.0309 1.0000 Uani . . . . . .
N20 N 0.5349(2) 0.7300(3) 0.83629(19) 0.0293 1.0000 Uani . . . . . .
C21 C 0.5511(3) 0.8370(3) 0.8404(2) 0.0316 1.0000 Uani . . . . . .
C22 C 0.5841(3) 0.8891(3) 0.9078(2) 0.0333 1.0000 Uani . . . . . .
C23 C 0.5991(3) 1.0085(4) 0.9045(3) 0.0360 1.0000 Uani . . . . . .
O24 O 0.6235(3) 1.0516(3) 0.9726(2) 0.0511 1.0000 Uani . . . . . .
H241 H 0.6406 1.1158 0.9710 0.0765 1.0000 Uiso R . . . . .
O25 O 0.5905(3) 1.0581(3) 0.8457(2) 0.0520 1.0000 Uani . . . . . .
C26 C 0.6031(3) 0.8291(4) 0.9742(3) 0.0397 1.0000 Uani . . . . . .
C27 C 0.5869(3) 0.7202(4) 0.9710(2) 0.0378 1.0000 Uani . . . . . .
H271 H 0.6010 0.6781 1.0145 0.0453 1.0000 Uiso R . . . . .
H261 H 0.6272 0.8629 1.0204 0.0479 1.0000 Uiso R . . . . .
H211 H 0.5400 0.8778 0.7956 0.0378 1.0000 Uiso R . . . . .
H181 H 0.5643 0.5140 0.9316 0.0389 1.0000 Uiso R . . . . .
H182 H 0.4494 0.5461 0.9015 0.0390 1.0000 Uiso R . . . . .
H141 H 0.4961 0.3607 0.8129 0.0439 1.0000 Uiso R . . . . .
H142 H 0.3994 0.4390 0.8033 0.0438 1.0000 Uiso R . . . . .
H131 H 0.5276 0.3860 0.6913 0.0480 1.0000 Uiso R . . . . .
H132 H 0.4062 0.3758 0.6836 0.0477 1.0000 Uiso R . . . . .
C28 C 0.3443(3) 0.5490(4) 0.6363(3) 0.0367 1.0000 Uani . . . . . .
C29 C 0.2855(3) 0.5870(3) 0.6997(2) 0.0337 1.0000 Uani . . . . . .
N30 N 0.3445(2) 0.6379(3) 0.75738(19) 0.0290 1.0000 Uani . . . . . .
C31 C 0.2959(3) 0.6816(3) 0.8132(2) 0.0336 1.0000 Uani . . . . . .
C32 C 0.1889(4) 0.6772(4) 0.8133(3) 0.0412 1.0000 Uani . . . . . .
C33 C 0.1301(4) 0.6240(4) 0.7551(3) 0.0459 1.0000 Uani . . . . . .
C34 C 0.1793(3) 0.5775(4) 0.6973(3) 0.0433 1.0000 Uani . . . . . .
H341 H 0.1416 0.5404 0.6574 0.0522 1.0000 Uiso R . . . . .
H331 H 0.0587 0.6179 0.7550 0.0551 1.0000 Uiso R . . . . .
H321 H 0.1574 0.7092 0.8534 0.0496 1.0000 Uiso R . . . . .
H311 H 0.3362 0.7158 0.8532 0.0397 1.0000 Uiso R . . . . .
H281 H 0.3137 0.4835 0.6143 0.0440 1.0000 Uiso R . . . . .
H282 H 0.3413 0.6037 0.5969 0.0439 1.0000 Uiso R . . . . .
H111 H 0.5026 0.6022 0.5746 0.0431 1.0000 Uiso R . . . . .
H112 H 0.5193 0.4757 0.5744 0.0427 1.0000 Uiso R . . . . .
H101 H 0.6605 0.4839 0.6607 0.0439 1.0000 Uiso R . . . . .
H102 H 0.6760 0.5820 0.6066 0.0437 1.0000 Uiso R . . . . .
H81 H 0.6975 0.7727 0.7389 0.0391 1.0000 Uiso R . . . . .
H82 H 0.7210 0.7347 0.6569 0.0389 1.0000 Uiso R . . . . .
H61 H 0.6500 0.9163 0.6049 0.0420 1.0000 Uiso R . . . . .
H51 H 0.5038 1.0171 0.5655 0.0413 1.0000 Uiso R . . . . .
C35 C 0.3030(3) 0.9694(3) 0.5796(2) 0.0317 1.0000 Uani . . . . . .
O36 O 0.2198(2) 0.9419(3) 0.59638(19) 0.0386 1.0000 Uani . . . . . .
O37 O 0.3190(2) 1.0522(2) 0.53552(18) 0.0376 1.0000 Uani . . . . . .
H371 H 0.2642 1.0845 0.5181 0.0570 1.0000 Uiso R . . . . .
H31 H 0.3332 0.7947 0.6606 0.0332 1.0000 Uiso R . . . . .
Cl38 Cl 0.15342(9) 0.20279(9) 0.47034(7) 0.0428 1.0000 Uani . . . . . .
F39 F 0.3213(3) 0.8540(3) 0.43550(18) 0.0540 1.0000 Uani . . . . . .
B40 B 0.3710(4) 0.7586(5) 0.4217(3) 0.0428 1.0000 Uani . . . . . .
F41 F 0.3193(3) 0.7065(3) 0.3603(2) 0.0642 1.0000 Uani . . . . . .
F42 F 0.3742(5) 0.6937(4) 0.4825(2) 0.1084 1.0000 Uani . . . . . .
F43 F 0.4686(3) 0.7821(4) 0.4058(3) 0.1084 1.0000 Uani . . . . . .
O44 O 0.6401(4) 0.6703(5) 0.4749(3) 0.0921 1.0000 Uani . . . . . .
H442 H 0.6983 0.7055 0.4843 0.1344 1.0000 Uiso R . . . . .
H441 H 0.5831 0.7019 0.4575 0.1346 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       130(11)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          2.32(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . N2 . 1.970(3) yes
Fe1 . N9 . 2.009(3) yes
Fe1 . N12 . 1.992(3) yes
Fe1 . N15 . 2.001(3) yes
Fe1 . N20 . 1.996(3) yes
Fe1 . N30 . 1.984(3) yes
N2 . C3 . 1.340(5) yes
N2 . C7 . 1.368(5) yes
C3 . C4 . 1.392(5) yes
C3 . H31 . 0.939 no
C4 . C5 . 1.393(5) yes
C4 . C35 . 1.492(6) yes
C5 . C6 . 1.378(6) yes
C5 . H51 . 0.935 no
C6 . C7 . 1.374(6) yes
C6 . H61 . 0.940 no
C7 . C8 . 1.512(6) yes
C8 . N9 . 1.477(5) yes
C8 . H81 . 0.971 no
C8 . H82 . 0.976 no
N9 . C10 . 1.513(5) yes
N9 . C17 . 1.495(5) yes
C10 . C11 . 1.522(6) yes
C10 . H101 . 0.972 no
C10 . H102 . 0.978 no
C11 . N12 . 1.496(5) yes
C11 . H111 . 0.974 no
C11 . H112 . 0.970 no
N12 . C13 . 1.513(5) yes
N12 . C28 . 1.475(5) yes
C13 . C14 . 1.521(6) yes
C13 . H131 . 0.963 no
C13 . H132 . 0.967 no
C14 . N15 . 1.494(5) yes
C14 . H141 . 0.971 no
C14 . H142 . 0.969 no
N15 . C16 . 1.513(5) yes
N15 . C18 . 1.488(5) yes
C16 . C17 . 1.518(6) yes
C16 . H161 . 0.975 no
C16 . H162 . 0.969 no
C17 . H171 . 0.962 no
C17 . H172 . 0.976 no
C18 . C19 . 1.505(6) yes
C18 . H181 . 0.965 no
C18 . H182 . 0.977 no
C19 . N20 . 1.362(5) yes
C19 . C27 . 1.393(6) yes
N20 . C21 . 1.348(5) yes
C21 . C22 . 1.384(6) yes
C21 . H211 . 0.939 no
C22 . C23 . 1.502(6) yes
C22 . C26 . 1.392(6) yes
C23 . O24 . 1.326(5) yes
C23 . O25 . 1.205(6) yes
O24 . H241 . 0.831 no
C26 . C27 . 1.372(7) yes
C26 . H261 . 0.943 no
C27 . H271 . 0.934 no
C28 . C29 . 1.506(6) yes
C28 . H281 . 0.969 no
C28 . H282 . 0.973 no
C29 . N30 . 1.363(5) yes
C29 . C34 . 1.384(6) yes
N30 . C31 . 1.347(5) yes
C31 . C32 . 1.395(6) yes
C31 . H311 . 0.936 no
C32 . C33 . 1.380(7) yes
C32 . H321 . 0.947 no
C33 . C34 . 1.394(7) yes
C33 . H331 . 0.933 no
C34 . H341 . 0.936 no
C35 . O36 . 1.205(5) yes
C35 . O37 . 1.325(5) yes
O37 . H371 . 0.846 no
F39 . B40 . 1.387(6) yes
B40 . F41 . 1.375(6) yes
B40 . F42 . 1.345(7) yes
B40 . F43 . 1.364(7) yes
O44 . H442 . 0.873 no
O44 . H441 . 0.865 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . Fe1 . N9 . 83.15(14) yes
N2 . Fe1 . N12 . 96.76(14) yes
N9 . Fe1 . N12 . 85.94(14) yes
N2 . Fe1 . N15 . 168.57(14) yes
N9 . Fe1 . N15 . 86.36(14) yes
N12 . Fe1 . N15 . 87.00(15) yes
N2 . Fe1 . N20 . 93.51(14) yes
N9 . Fe1 . N20 . 96.30(14) yes
N12 . Fe1 . N20 . 169.67(14) yes
N15 . Fe1 . N20 . 83.10(14) yes
N2 . Fe1 . N30 . 94.19(13) yes
N9 . Fe1 . N30 . 168.45(15) yes
N12 . Fe1 . N30 . 83.20(14) yes
N15 . Fe1 . N30 . 96.98(14) yes
N20 . Fe1 . N30 . 95.09(14) yes
Fe1 . N2 . C3 . 128.8(3) yes
Fe1 . N2 . C7 . 113.4(3) yes
C3 . N2 . C7 . 117.6(3) yes
N2 . C3 . C4 . 122.7(4) yes
N2 . C3 . H31 . 117.9 no
C4 . C3 . H31 . 119.4 no
C3 . C4 . C5 . 119.0(4) yes
C3 . C4 . C35 . 118.4(3) yes
C5 . C4 . C35 . 122.6(4) yes
C4 . C5 . C6 . 118.3(4) yes
C4 . C5 . H51 . 121.1 no
C6 . C5 . H51 . 120.6 no
C5 . C6 . C7 . 119.9(4) yes
C5 . C6 . H61 . 119.7 no
C7 . C6 . H61 . 120.4 no
C6 . C7 . N2 . 122.4(4) yes
C6 . C7 . C8 . 122.3(4) yes
N2 . C7 . C8 . 115.2(3) yes
C7 . C8 . N9 . 109.5(3) yes
C7 . C8 . H81 . 109.0 no
N9 . C8 . H81 . 107.9 no
C7 . C8 . H82 . 110.4 no
N9 . C8 . H82 . 110.4 no
H81 . C8 . H82 . 109.5 no
C8 . N9 . Fe1 . 107.5(2) yes
C8 . N9 . C10 . 111.6(3) yes
Fe1 . N9 . C10 . 109.6(2) yes
C8 . N9 . C17 . 111.3(3) yes
Fe1 . N9 . C17 . 106.0(2) yes
C10 . N9 . C17 . 110.6(3) yes
N9 . C10 . C11 . 111.0(3) yes
N9 . C10 . H101 . 109.5 no
C11 . C10 . H101 . 109.1 no
N9 . C10 . H102 . 110.3 no
C11 . C10 . H102 . 108.7 no
H101 . C10 . H102 . 108.3 no
C10 . C11 . N12 . 108.2(3) yes
C10 . C11 . H111 . 110.2 no
N12 . C11 . H111 . 109.4 no
C10 . C11 . H112 . 109.5 no
N12 . C11 . H112 . 109.7 no
H111 . C11 . H112 . 109.7 no
C11 . N12 . Fe1 . 107.2(2) yes
C11 . N12 . C13 . 111.1(3) yes
Fe1 . N12 . C13 . 108.5(3) yes
C11 . N12 . C28 . 111.2(3) yes
Fe1 . N12 . C28 . 107.5(3) yes
C13 . N12 . C28 . 111.1(3) yes
N12 . C13 . C14 . 111.8(3) yes
N12 . C13 . H131 . 109.3 no
C14 . C13 . H131 . 109.0 no
N12 . C13 . H132 . 107.6 no
C14 . C13 . H132 . 109.7 no
H131 . C13 . H132 . 109.5 no
C13 . C14 . N15 . 108.1(3) yes
C13 . C14 . H141 . 109.9 no
N15 . C14 . H141 . 109.9 no
C13 . C14 . H142 . 109.7 no
N15 . C14 . H142 . 109.4 no
H141 . C14 . H142 . 109.8 no
C14 . N15 . Fe1 . 105.8(3) yes
C14 . N15 . C16 . 110.0(3) yes
Fe1 . N15 . C16 . 109.4(2) yes
C14 . N15 . C18 . 113.2(3) yes
Fe1 . N15 . C18 . 107.6(2) yes
C16 . N15 . C18 . 110.7(3) yes
N15 . C16 . C17 . 110.7(3) yes
N15 . C16 . H161 . 109.2 no
C17 . C16 . H161 . 109.5 no
N15 . C16 . H162 . 108.5 no
C17 . C16 . H162 . 109.1 no
H161 . C16 . H162 . 109.8 no
C16 . C17 . N9 . 108.6(3) yes
C16 . C17 . H171 . 109.6 no
N9 . C17 . H171 . 108.7 no
C16 . C17 . H172 . 110.5 no
N9 . C17 . H172 . 109.6 no
H171 . C17 . H172 . 109.8 no
N15 . C18 . C19 . 109.0(3) yes
N15 . C18 . H181 . 110.8 no
C19 . C18 . H181 . 109.8 no
N15 . C18 . H182 . 108.3 no
C19 . C18 . H182 . 109.9 no
H181 . C18 . H182 . 109.0 no
C18 . C19 . N20 . 114.6(3) yes
C18 . C19 . C27 . 123.3(4) yes
N20 . C19 . C27 . 122.0(4) yes
C19 . N20 . Fe1 . 113.6(3) yes
C19 . N20 . C21 . 117.7(4) yes
Fe1 . N20 . C21 . 128.6(3) yes
N20 . C21 . C22 . 122.7(4) yes
N20 . C21 . H211 . 118.7 no
C22 . C21 . H211 . 118.6 no
C21 . C22 . C23 . 117.4(4) yes
C21 . C22 . C26 . 119.1(4) yes
C23 . C22 . C26 . 123.6(4) yes
C22 . C23 . O24 . 112.6(4) yes
C22 . C23 . O25 . 122.7(4) yes
O24 . C23 . O25 . 124.7(4) yes
C23 . O24 . H241 . 113.2 no
C22 . C26 . C27 . 119.0(4) yes
C22 . C26 . H261 . 120.3 no
C27 . C26 . H261 . 120.7 no
C19 . C27 . C26 . 119.4(4) yes
C19 . C27 . H271 . 120.1 no
C26 . C27 . H271 . 120.4 no
N12 . C28 . C29 . 109.4(3) yes
N12 . C28 . H281 . 109.4 no
C29 . C28 . H281 . 110.1 no
N12 . C28 . H282 . 109.9 no
C29 . C28 . H282 . 109.4 no
H281 . C28 . H282 . 108.6 no
C28 . C29 . N30 . 114.5(3) yes
C28 . C29 . C34 . 122.9(4) yes
N30 . C29 . C34 . 122.5(4) yes
C29 . N30 . Fe1 . 113.3(3) yes
C29 . N30 . C31 . 117.9(4) yes
Fe1 . N30 . C31 . 128.8(3) yes
N30 . C31 . C32 . 122.5(4) yes
N30 . C31 . H311 . 118.1 no
C32 . C31 . H311 . 119.3 no
C31 . C32 . C33 . 119.1(4) yes
C31 . C32 . H321 . 120.1 no
C33 . C32 . H321 . 120.8 no
C32 . C33 . C34 . 119.1(4) yes
C32 . C33 . H331 . 120.5 no
C34 . C33 . H331 . 120.3 no
C33 . C34 . C29 . 118.9(5) yes
C33 . C34 . H341 . 121.1 no
C29 . C34 . H341 . 120.0 no
C4 . C35 . O36 . 123.7(4) yes
C4 . C35 . O37 . 111.3(3) yes
O36 . C35 . O37 . 125.0(4) yes
C35 . O37 . H371 . 113.7 no
F39 . B40 . F41 . 110.4(4) yes
F39 . B40 . F42 . 110.2(5) yes
F41 . B40 . F42 . 108.7(5) yes
F39 . B40 . F43 . 108.4(5) yes
F41 . B40 . F43 . 108.7(5) yes
F42 . B40 . F43 . 110.5(5) yes
H442 . O44 . H441 . 122.0 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C27 . H271 . O36 4_565 150.20(12) 0.934 2.492 3.335(6) yes
C18 . H182 . O36 3_546 155.69(12) 0.977 2.559 3.473(6) yes
C14 . H142 . O36 3_546 148.38(13) 0.969 2.489 3.352(6) yes
C33 . H331 . O25 3_546 133.91(14) 0.933 2.593 3.308(6) yes
C28 . H281 . O44 2_666 138.74(15) 0.969 2.597 3.386(6) yes
C10 . H102 . O44 . 135.00 0.978 2.574 3.340(6) yes
C6 . H61 . O37 2_676 120.11(11) 0.940 2.597 3.174(6) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 17/06/14 at 09:31:16
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT EXTPARAM 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE O   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE O   (  37,X'S) H   ( 371,X'S) 
RIDE O   (  44,X'S) H   ( 442,X'S) H   ( 441,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 17/06/14 at 09:31:16
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
