# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_fe109110
_database_code_depnum_ccdc_archive 'CCDC 1054496'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29.50 H31.50 B2 Fe N10'
_chemical_formula_weight         603.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   11.4442(5)
_cell_length_b                   12.4056(5)
_cell_length_c                   12.5831(6)
_cell_angle_alpha                77.935(3)
_cell_angle_beta                 69.600(3)
_cell_angle_gamma                62.577(3)
_cell_volume                     1483.73(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             629
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(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  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12804
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6345
_reflns_number_gt                5283
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area (STOE, 2008)'
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Sheldrick, 2008)'
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0438P)²+0.7257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6345
_refine_ls_number_parameters     390
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.56564(3) 0.75500(2) 0.73712(2) 0.02372(9) Uani 1 1 d . . .
N1 N 0.43978(16) 0.77658(15) 0.91773(14) 0.0262(3) Uani 1 1 d . . .
N2 N 0.50819(16) 0.94263(14) 0.77014(13) 0.0245(3) Uani 1 1 d . . .
C1 C 0.4056(2) 0.69420(18) 0.99097(17) 0.0289(4) Uani 1 1 d . . .
H1 H 0.4391 0.6154 0.9658 0.035 Uiso 1 1 calc R . .
C2 C 0.3232(2) 0.71743(19) 1.10271(18) 0.0312(4) Uani 1 1 d . . .
H2 H 0.3041 0.6543 1.1518 0.037 Uiso 1 1 calc R . .
C3 C 0.2691(2) 0.83089(19) 1.14261(17) 0.0286(4) Uani 1 1 d . . .
C4 C 0.30375(19) 0.92107(18) 1.06642(16) 0.0260(4) Uani 1 1 d . . .
C5 C 0.2560(2) 1.04205(18) 1.09789(17) 0.0280(4) Uani 1 1 d . . .
H5 H 0.1986 1.0641 1.1726 0.034 Uiso 1 1 calc R . .
C6 C 0.2911(2) 1.12558(18) 1.02330(17) 0.0283(4) Uani 1 1 d . . .
H6 H 0.2581 1.2049 1.0470 0.034 Uiso 1 1 calc R . .
C7 C 0.37650(19) 1.09725(17) 0.90965(16) 0.0245(4) Uani 1 1 d . . .
C8 C 0.4153(2) 1.18239(17) 0.82835(17) 0.0269(4) Uani 1 1 d . . .
C9 C 0.5010(2) 1.14234(18) 0.72293(17) 0.0276(4) Uani 1 1 d . . .
H9 H 0.5313 1.1961 0.6674 0.033 Uiso 1 1 calc R . .
C10 C 0.5443(2) 1.02295(18) 0.69650(16) 0.0265(4) Uani 1 1 d . . .
H10 H 0.6021 0.9987 0.6224 0.032 Uiso 1 1 calc R . .
C11 C 0.42603(19) 0.97859(17) 0.87626(15) 0.0237(4) Uani 1 1 d . . .
C12 C 0.38920(19) 0.88928(17) 0.95555(16) 0.0237(4) Uani 1 1 d . . .
C13 C 0.1760(2) 0.8606(2) 1.26124(18) 0.0355(5) Uani 1 1 d . . .
H13A H 0.1665 0.7874 1.3026 0.053 Uiso 1 1 calc R . .
H13B H 0.0853 0.9239 1.2580 0.053 Uiso 1 1 calc R . .
H13C H 0.2153 0.8900 1.3004 0.053 Uiso 1 1 calc R . .
C14 C 0.3632(2) 1.31121(18) 0.85586(19) 0.0336(4) Uani 1 1 d . . .
H14A H 0.4031 1.3550 0.7905 0.050 Uiso 1 1 calc R . .
H14B H 0.3895 1.3123 0.9217 0.050 Uiso 1 1 calc R . .
H14C H 0.2627 1.3507 0.8734 0.050 Uiso 1 1 calc R . .
B21 B 0.8804(2) 0.7752(2) 0.6254(2) 0.0323(5) Uani 1 1 d . . .
H21A H 0.8246 0.8584 0.6528 0.039 Uiso 1 1 calc R . .
H21B H 0.9765 0.7648 0.5889 0.039 Uiso 1 1 calc R . .
N21 N 0.75651(17) 0.66755(15) 0.78675(14) 0.0287(3) Uani 1 1 d . . .
N22 N 0.87453(17) 0.68017(17) 0.72682(15) 0.0318(4) Uani 1 1 d . . .
C21 C 0.9774(2) 0.5997(2) 0.7701(2) 0.0424(5) Uani 1 1 d . . .
H21 H 1.0699 0.5906 0.7431 0.051 Uiso 1 1 calc R . .
C22 C 0.9268(2) 0.5331(2) 0.8598(2) 0.0432(5) Uani 1 1 d . . .
H22 H 0.9753 0.4705 0.9069 0.052 Uiso 1 1 calc R . .
C23 C 0.7884(2) 0.57777(19) 0.86626(18) 0.0335(4) Uani 1 1 d . . .
H23 H 0.7255 0.5485 0.9197 0.040 Uiso 1 1 calc R . .
N23 N 0.69071(16) 0.77294(15) 0.56534(14) 0.0264(3) Uani 1 1 d . . .
N24 N 0.82369(16) 0.75745(15) 0.53836(14) 0.0281(3) Uani 1 1 d . . .
C24 C 0.8884(2) 0.7283(2) 0.42942(18) 0.0333(4) Uani 1 1 d . . .
H24 H 0.9815 0.7133 0.3905 0.040 Uiso 1 1 calc R . .
C25 C 0.7980(2) 0.7236(2) 0.38356(18) 0.0335(4) Uani 1 1 d . . .
H25 H 0.8149 0.7055 0.3085 0.040 Uiso 1 1 calc R . .
C26 C 0.6764(2) 0.75142(18) 0.47192(17) 0.0293(4) Uani 1 1 d . . .
H26 H 0.5940 0.7547 0.4666 0.035 Uiso 1 1 calc R . .
B31 B 0.3608(2) 0.6220(2) 0.7264(2) 0.0319(5) Uani 1 1 d . . .
H31A H 0.3337 0.6248 0.8099 0.038 Uiso 1 1 calc R . .
H31B H 0.3108 0.5842 0.7084 0.038 Uiso 1 1 calc R . .
N31 N 0.38605(16) 0.82266(14) 0.67440(14) 0.0257(3) Uani 1 1 d . . .
N32 N 0.32464(17) 0.75264(15) 0.66947(14) 0.0274(3) Uani 1 1 d . . .
C31 C 0.2285(2) 0.81698(19) 0.61473(18) 0.0307(4) Uani 1 1 d . . .
H31 H 0.1715 0.7883 0.6007 0.037 Uiso 1 1 calc R . .
C32 C 0.2259(2) 0.93109(19) 0.58226(18) 0.0312(4) Uani 1 1 d . . .
H32 H 0.1689 0.9958 0.5422 0.037 Uiso 1 1 calc R . .
C33 C 0.3262(2) 0.92971(18) 0.62163(16) 0.0273(4) Uani 1 1 d . . .
H33 H 0.3491 0.9963 0.6122 0.033 Uiso 1 1 calc R . .
N33 N 0.60939(17) 0.57231(15) 0.70452(14) 0.0280(3) Uani 1 1 d . . .
N34 N 0.51802(18) 0.54669(15) 0.68021(15) 0.0290(3) Uani 1 1 d . . .
C34 C 0.5864(2) 0.45852(18) 0.60630(18) 0.0340(4) Uani 1 1 d . . .
H34 H 0.5456 0.4243 0.5770 0.041 Uiso 1 1 calc R . .
C35 C 0.7256(2) 0.42563(19) 0.57990(19) 0.0364(5) Uani 1 1 d . . .
H35 H 0.7987 0.3662 0.5295 0.044 Uiso 1 1 calc R . .
C36 C 0.7349(2) 0.49893(18) 0.64348(18) 0.0313(4) Uani 1 1 d . . .
H36 H 0.8186 0.4973 0.6437 0.038 Uiso 1 1 calc R . .
C41 C 0.0718(3) 1.0387(3) 0.8968(2) 0.0552(7) Uani 1 1 d D . .
H41 H 0.1209 1.0645 0.8264 0.066 Uiso 1 1 calc R . .
C42 C 0.0844(2) 0.9228(3) 0.9153(2) 0.0529(7) Uani 1 1 d D . .
H42 H 0.1432 0.8680 0.8566 0.063 Uiso 1 1 calc R . .
C43 C 0.0142(3) 0.8807(3) 1.0178(3) 0.0580(7) Uani 1 1 d D . .
C44 C 0.0263(6) 0.7663(5) 1.0373(6) 0.0595(15) Uani 0.50 1 d PD . .
H44A H -0.0323 0.7569 1.1136 0.089 Uiso 0.50 1 calc PR . .
H44B H 0.1224 0.7101 1.0318 0.089 Uiso 0.50 1 calc PR . .
H44C H -0.0023 0.7480 0.9809 0.089 Uiso 0.50 1 calc PR . .


_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 N23 2.1693(16) . ?
Fe1 N33 2.1808(17) . ?
Fe1 N31 2.1945(16) . ?
Fe1 N21 2.1963(17) . ?
Fe1 N2 2.1971(16) . ?
Fe1 N1 2.2200(16) . ?
N1 C1 1.330(2) . ?
N1 C12 1.363(2) . ?
N2 C10 1.322(2) . ?
N2 C11 1.361(2) . ?
C1 C2 1.394(3) . ?
C2 C3 1.376(3) . ?
C3 C4 1.422(3) . ?
C3 C13 1.503(3) . ?
C4 C12 1.408(3) . ?
C4 C5 1.432(3) . ?
C5 C6 1.353(3) . ?
C6 C7 1.430(3) . ?
C7 C11 1.410(3) . ?
C7 C8 1.422(3) . ?
C8 C9 1.374(3) . ?
C8 C14 1.496(3) . ?
C9 C10 1.402(3) . ?
C11 C12 1.441(2) . ?
B21 N24 1.548(3) . ?
B21 N22 1.552(3) . ?
N21 C23 1.337(3) . ?
N21 N22 1.361(2) . ?
N22 C21 1.348(3) . ?
C21 C22 1.374(4) . ?
C22 C23 1.394(3) . ?
N23 C26 1.336(3) . ?
N23 N24 1.366(2) . ?
N24 C24 1.346(3) . ?
C24 C25 1.375(3) . ?
C25 C26 1.390(3) . ?
B31 N34 1.548(3) . ?
B31 N32 1.554(3) . ?
N31 C33 1.336(2) . ?
N31 N32 1.367(2) . ?
N32 C31 1.346(3) . ?
C31 C32 1.379(3) . ?
C32 C33 1.392(3) . ?
N33 C36 1.342(3) . ?
N33 N34 1.363(2) . ?
N34 C34 1.343(3) . ?
C34 C35 1.379(3) . ?
C35 C36 1.390(3) . ?
C41 C42 1.354(4) . ?
C41 C43 1.389(4) 2_577 ?
C42 C43 1.402(4) . ?
C43 C44 1.338(6) . ?
C43 C41 1.389(4) 2_577 ?

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
N23 Fe1 N33 89.04(6) . . ?
N23 Fe1 N31 89.61(6) . . ?
N33 Fe1 N31 87.74(6) . . ?
N23 Fe1 N21 87.25(6) . . ?
N33 Fe1 N21 85.69(6) . . ?
N31 Fe1 N21 172.76(6) . . ?
N23 Fe1 N2 92.21(6) . . ?
N33 Fe1 N2 176.41(6) . . ?
N31 Fe1 N2 88.91(6) . . ?
N21 Fe1 N2 97.73(6) . . ?
N23 Fe1 N1 166.45(6) . . ?
N33 Fe1 N1 104.25(6) . . ?
N31 Fe1 N1 93.49(6) . . ?
N21 Fe1 N1 91.08(6) . . ?
N2 Fe1 N1 74.68(6) . . ?
C1 N1 C12 117.12(17) . . ?
C1 N1 Fe1 127.73(14) . . ?
C12 N1 Fe1 115.12(12) . . ?
C10 N2 C11 117.82(16) . . ?
C10 N2 Fe1 126.10(13) . . ?
C11 N2 Fe1 116.07(12) . . ?
N1 C1 C2 123.46(19) . . ?
C3 C2 C1 120.62(18) . . ?
C2 C3 C4 117.32(18) . . ?
C2 C3 C13 122.18(18) . . ?
C4 C3 C13 120.50(19) . . ?
C12 C4 C3 118.29(18) . . ?
C12 C4 C5 118.87(17) . . ?
C3 C4 C5 122.84(18) . . ?
C6 C5 C4 121.30(18) . . ?
C5 C6 C7 121.54(18) . . ?
C11 C7 C8 118.07(17) . . ?
C11 C7 C6 118.53(17) . . ?
C8 C7 C6 123.40(17) . . ?
C9 C8 C7 117.47(17) . . ?
C9 C8 C14 121.20(18) . . ?
C7 C8 C14 121.33(18) . . ?
C8 C9 C10 120.68(18) . . ?
N2 C10 C9 122.94(18) . . ?
N2 C11 C7 122.98(17) . . ?
N2 C11 C12 116.93(16) . . ?
C7 C11 C12 120.09(17) . . ?
N1 C12 C4 123.18(17) . . ?
N1 C12 C11 117.15(16) . . ?
C4 C12 C11 119.66(17) . . ?
N24 B21 N22 109.13(17) . . ?
C23 N21 N22 106.58(17) . . ?
C23 N21 Fe1 127.69(14) . . ?
N22 N21 Fe1 124.74(13) . . ?
C21 N22 N21 109.41(18) . . ?
C21 N22 B21 128.26(19) . . ?
N21 N22 B21 122.33(16) . . ?
N22 C21 C22 108.8(2) . . ?
C21 C22 C23 104.7(2) . . ?
N21 C23 C22 110.5(2) . . ?
C26 N23 N24 106.22(16) . . ?
C26 N23 Fe1 124.86(13) . . ?
N24 N23 Fe1 123.92(12) . . ?
C24 N24 N23 109.32(16) . . ?
C24 N24 B21 128.86(17) . . ?
N23 N24 B21 121.81(16) . . ?
N24 C24 C25 109.06(18) . . ?
C24 C25 C26 104.39(18) . . ?
N23 C26 C25 111.00(18) . . ?
N34 B31 N32 107.98(16) . . ?
C33 N31 N32 106.10(16) . . ?
C33 N31 Fe1 129.21(13) . . ?
N32 N31 Fe1 124.18(12) . . ?
C31 N32 N31 109.44(16) . . ?
C31 N32 B31 128.08(17) . . ?
N31 N32 B31 122.40(16) . . ?
N32 C31 C32 109.08(18) . . ?
C31 C32 C33 104.12(18) . . ?
N31 C33 C32 111.27(17) . . ?
C36 N33 N34 106.29(17) . . ?
C36 N33 Fe1 120.64(13) . . ?
N34 N33 Fe1 122.76(12) . . ?
C34 N34 N33 109.56(17) . . ?
C34 N34 B31 128.71(18) . . ?
N33 N34 B31 121.47(17) . . ?
N34 C34 C35 108.94(19) . . ?
C34 C35 C36 104.50(19) . . ?
N33 C36 C35 110.7(2) . . ?
C42 C41 C43 119.0(3) . 2_577 ?
C41 C42 C43 122.5(3) . . ?
C44 C43 C41 118.4(4) . 2_577 ?
C44 C43 C42 123.1(4) . . ?
C41 C43 C42 118.5(3) 2_577 . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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_fe109200
_database_code_depnum_ccdc_archive 'CCDC 1054497'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29.50 H31.50 B2 Fe N10'
_chemical_formula_weight         603.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   11.4773(5)
_cell_length_b                   12.3580(5)
_cell_length_c                   12.6893(5)
_cell_angle_alpha                78.624(3)
_cell_angle_beta                 69.827(3)
_cell_angle_gamma                62.909(3)
_cell_volume                     1502.30(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             629
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14320
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6482
_reflns_number_gt                5284
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area (STOE, 2008)'
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Sheldrick, 2008)'
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0486P)²+0.4672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6482
_refine_ls_number_parameters     390
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.56538(3) 0.75402(3) 0.73585(2) 0.03287(9) Uani 1 1 d . . .
N1 N 0.44082(17) 0.77604(15) 0.91498(14) 0.0349(4) Uani 1 1 d . . .
N2 N 0.50922(17) 0.94143(15) 0.77048(14) 0.0336(3) Uani 1 1 d . . .
C1 C 0.4066(2) 0.6939(2) 0.98674(19) 0.0420(5) Uani 1 1 d . . .
H1 H 0.4400 0.6149 0.9613 0.050 Uiso 1 1 calc R . .
C2 C 0.3244(2) 0.7174(2) 1.09736(19) 0.0449(5) Uani 1 1 d . . .
H2 H 0.3052 0.6543 1.1452 0.054 Uiso 1 1 calc R . .
C3 C 0.2709(2) 0.8306(2) 1.13808(18) 0.0412(5) Uani 1 1 d . . .
C4 C 0.3060(2) 0.92023(19) 1.06354(17) 0.0351(4) Uani 1 1 d . . .
C5 C 0.2585(2) 1.0419(2) 1.09525(18) 0.0398(5) Uani 1 1 d . . .
H5 H 0.2016 1.0641 1.1694 0.048 Uiso 1 1 calc R . .
C6 C 0.2928(2) 1.1252(2) 1.02230(18) 0.0390(4) Uani 1 1 d . . .
H6 H 0.2599 1.2047 1.0464 0.047 Uiso 1 1 calc R . .
C7 C 0.3777(2) 1.09697(18) 0.90909(17) 0.0338(4) Uani 1 1 d . . .
C8 C 0.4149(2) 1.18196(19) 0.82918(18) 0.0379(4) Uani 1 1 d . . .
C9 C 0.4999(2) 1.1420(2) 0.72461(18) 0.0390(4) Uani 1 1 d . . .
H9 H 0.5288 1.1962 0.6698 0.047 Uiso 1 1 calc R . .
C10 C 0.5444(2) 1.02222(19) 0.69812(17) 0.0371(4) Uani 1 1 d . . .
H10 H 0.6026 0.9977 0.6248 0.044 Uiso 1 1 calc R . .
C11 C 0.42713(19) 0.97810(17) 0.87541(16) 0.0315(4) Uani 1 1 d . . .
C12 C 0.3906(2) 0.88879(18) 0.95360(16) 0.0326(4) Uani 1 1 d . . .
C13 C 0.1780(3) 0.8601(2) 1.25520(19) 0.0525(6) Uani 1 1 d . . .
H13A H 0.1644 0.7879 1.2937 0.079 Uiso 1 1 calc R . .
H13B H 0.0896 0.9264 1.2522 0.079 Uiso 1 1 calc R . .
H13C H 0.2194 0.8851 1.2963 0.079 Uiso 1 1 calc R . .
C14 C 0.3614(3) 1.3120(2) 0.8571(2) 0.0506(6) Uani 1 1 d . . .
H14A H 0.3967 1.3570 0.7912 0.076 Uiso 1 1 calc R . .
H14B H 0.3914 1.3145 0.9197 0.076 Uiso 1 1 calc R . .
H14C H 0.2612 1.3492 0.8784 0.076 Uiso 1 1 calc R . .
B21 B 0.8806(3) 0.7713(3) 0.6264(2) 0.0479(6) Uani 1 1 d . . .
H21A H 0.8258 0.8548 0.6538 0.058 Uiso 1 1 calc R . .
H21B H 0.9765 0.7601 0.5904 0.058 Uiso 1 1 calc R . .
N21 N 0.75516(18) 0.66579(17) 0.78538(15) 0.0407(4) Uani 1 1 d . . .
N22 N 0.87350(19) 0.67683(18) 0.72637(17) 0.0459(4) Uani 1 1 d . . .
C21 C 0.9743(3) 0.5966(3) 0.7700(3) 0.0635(7) Uani 1 1 d . . .
H21 H 1.0667 0.5864 0.7436 0.076 Uiso 1 1 calc R . .
C22 C 0.9225(3) 0.5321(3) 0.8586(3) 0.0636(7) Uani 1 1 d . . .
H22 H 0.9698 0.4701 0.9056 0.076 Uiso 1 1 calc R . .
C23 C 0.7855(3) 0.5773(2) 0.8646(2) 0.0476(5) Uani 1 1 d . . .
H23 H 0.7221 0.5493 0.9176 0.057 Uiso 1 1 calc R . .
N23 N 0.69111(17) 0.77001(16) 0.56594(14) 0.0376(4) Uani 1 1 d . . .
N24 N 0.82370(18) 0.75342(17) 0.53996(15) 0.0415(4) Uani 1 1 d . . .
C24 C 0.8873(3) 0.7239(2) 0.4322(2) 0.0514(6) Uani 1 1 d . . .
H24 H 0.9802 0.7080 0.3938 0.062 Uiso 1 1 calc R . .
C25 C 0.7976(3) 0.7203(2) 0.3864(2) 0.0534(6) Uani 1 1 d . . .
H25 H 0.8144 0.7023 0.3117 0.064 Uiso 1 1 calc R . .
C26 C 0.6765(2) 0.7489(2) 0.47326(18) 0.0420(5) Uani 1 1 d . . .
H26 H 0.5942 0.7529 0.4675 0.050 Uiso 1 1 calc R . .
B31 B 0.3562(3) 0.6245(2) 0.7270(2) 0.0463(6) Uani 1 1 d . . .
H31A H 0.3299 0.6285 0.8096 0.056 Uiso 1 1 calc R . .
H31B H 0.3048 0.5873 0.7099 0.056 Uiso 1 1 calc R . .
N31 N 0.38629(17) 0.82304(15) 0.67359(15) 0.0364(4) Uani 1 1 d . . .
N32 N 0.32187(18) 0.75477(16) 0.67022(16) 0.0396(4) Uani 1 1 d . . .
C31 C 0.2266(2) 0.8197(2) 0.6166(2) 0.0461(5) Uani 1 1 d . . .
H31 H 0.1678 0.7923 0.6038 0.055 Uiso 1 1 calc R . .
C32 C 0.2276(2) 0.9320(2) 0.5833(2) 0.0453(5) Uani 1 1 d . . .
H32 H 0.1715 0.9968 0.5437 0.054 Uiso 1 1 calc R . .
C33 C 0.3289(2) 0.92942(19) 0.62051(18) 0.0395(4) Uani 1 1 d . . .
H33 H 0.3543 0.9949 0.6097 0.047 Uiso 1 1 calc R . .
N33 N 0.60411(19) 0.57184(16) 0.70428(16) 0.0397(4) Uani 1 1 d . . .
N34 N 0.5111(2) 0.54753(16) 0.68106(16) 0.0412(4) Uani 1 1 d . . .
C34 C 0.5779(3) 0.4573(2) 0.6089(2) 0.0511(6) Uani 1 1 d . . .
H34 H 0.5361 0.4236 0.5800 0.061 Uiso 1 1 calc R . .
C35 C 0.7157(3) 0.4219(2) 0.5837(2) 0.0555(6) Uani 1 1 d . . .
H35 H 0.7873 0.3603 0.5350 0.067 Uiso 1 1 calc R . .
C36 C 0.7281(3) 0.4954(2) 0.6449(2) 0.0461(5) Uani 1 1 d . . .
H36 H 0.8124 0.4922 0.6448 0.055 Uiso 1 1 calc R . .
C41 C 0.0736(4) 1.0381(6) 0.8962(4) 0.1060(15) Uani 1 1 d D . .
H41 H 0.1233 1.0632 0.8268 0.127 Uiso 1 1 calc R . .
C42 C 0.0818(3) 0.9258(5) 0.9171(3) 0.0843(11) Uani 1 1 d D . .
H42 H 0.1395 0.8702 0.8590 0.101 Uiso 1 1 calc R . .
C43 C 0.0136(5) 0.8825(5) 1.0160(5) 0.1175(17) Uani 1 1 d D . .
C44 C 0.0106(10) 0.7833(11) 1.0497(10) 0.145(5) Uani 0.50 1 d PD . .
H44A H -0.0519 0.7894 1.1261 0.218 Uiso 0.50 1 calc PR . .
H44B H 0.1026 0.7224 1.0500 0.218 Uiso 0.50 1 calc PR . .
H44C H -0.0215 0.7590 0.9999 0.218 Uiso 0.50 1 calc PR . .


_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 N23 2.1716(17) . ?
Fe1 N33 2.1790(17) . ?
Fe1 N2 2.1952(17) . ?
Fe1 N31 2.1986(17) . ?
Fe1 N21 2.1998(18) . ?
Fe1 N1 2.2210(17) . ?
N1 C1 1.329(3) . ?
N1 C12 1.363(3) . ?
N2 C10 1.324(3) . ?
N2 C11 1.360(2) . ?
C1 C2 1.394(3) . ?
C2 C3 1.373(3) . ?
C3 C4 1.419(3) . ?
C3 C13 1.498(3) . ?
C4 C12 1.406(3) . ?
C4 C5 1.435(3) . ?
C5 C6 1.347(3) . ?
C6 C7 1.434(3) . ?
C7 C11 1.408(3) . ?
C7 C8 1.416(3) . ?
C8 C9 1.372(3) . ?
C8 C14 1.503(3) . ?
C9 C10 1.398(3) . ?
C11 C12 1.443(3) . ?
B21 N24 1.549(3) . ?
B21 N22 1.552(4) . ?
N21 C23 1.338(3) . ?
N21 N22 1.361(3) . ?
N22 C21 1.345(3) . ?
C21 C22 1.367(4) . ?
C22 C23 1.387(4) . ?
N23 C26 1.333(3) . ?
N23 N24 1.365(2) . ?
N24 C24 1.342(3) . ?
C24 C25 1.365(4) . ?
C25 C26 1.386(3) . ?
B31 N34 1.539(3) . ?
B31 N32 1.557(3) . ?
N31 C33 1.336(3) . ?
N31 N32 1.365(2) . ?
N32 C31 1.342(3) . ?
C31 C32 1.373(3) . ?
C32 C33 1.384(3) . ?
N33 C36 1.342(3) . ?
N33 N34 1.364(3) . ?
N34 C34 1.345(3) . ?
C34 C35 1.368(4) . ?
C35 C36 1.385(4) . ?
C41 C42 1.327(6) . ?
C41 C43 1.405(7) 2_577 ?
C42 C43 1.383(6) . ?
C43 C44 1.228(9) . ?
C43 C41 1.405(7) 2_577 ?

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
N23 Fe1 N33 89.61(7) . . ?
N23 Fe1 N2 92.71(6) . . ?
N33 Fe1 N2 175.51(7) . . ?
N23 Fe1 N31 89.72(7) . . ?
N33 Fe1 N31 87.50(7) . . ?
N2 Fe1 N31 88.67(6) . . ?
N23 Fe1 N21 87.20(7) . . ?
N33 Fe1 N21 86.18(7) . . ?
N2 Fe1 N21 97.77(7) . . ?
N31 Fe1 N21 172.99(7) . . ?
N23 Fe1 N1 166.65(6) . . ?
N33 Fe1 N1 103.42(7) . . ?
N2 Fe1 N1 74.50(6) . . ?
N31 Fe1 N1 93.72(6) . . ?
N21 Fe1 N1 90.70(7) . . ?
C1 N1 C12 116.91(18) . . ?
C1 N1 Fe1 127.69(14) . . ?
C12 N1 Fe1 115.36(12) . . ?
C10 N2 C11 117.51(17) . . ?
C10 N2 Fe1 126.13(14) . . ?
C11 N2 Fe1 116.33(12) . . ?
N1 C1 C2 123.5(2) . . ?
C3 C2 C1 120.8(2) . . ?
C2 C3 C4 116.99(19) . . ?
C2 C3 C13 122.1(2) . . ?
C4 C3 C13 120.9(2) . . ?
C12 C4 C3 118.64(19) . . ?
C12 C4 C5 118.44(18) . . ?
C3 C4 C5 122.92(19) . . ?
C6 C5 C4 121.53(19) . . ?
C5 C6 C7 121.65(19) . . ?
C11 C7 C8 118.05(18) . . ?
C11 C7 C6 118.33(18) . . ?
C8 C7 C6 123.62(18) . . ?
C9 C8 C7 117.66(19) . . ?
C9 C8 C14 121.1(2) . . ?
C7 C8 C14 121.3(2) . . ?
C8 C9 C10 120.56(19) . . ?
N2 C10 C9 123.07(19) . . ?
N2 C11 C7 123.13(17) . . ?
N2 C11 C12 116.87(17) . . ?
C7 C11 C12 120.00(17) . . ?
N1 C12 C4 123.10(18) . . ?
N1 C12 C11 116.86(17) . . ?
C4 C12 C11 120.03(18) . . ?
N24 B21 N22 109.01(19) . . ?
C23 N21 N22 106.42(19) . . ?
C23 N21 Fe1 127.82(16) . . ?
N22 N21 Fe1 124.84(14) . . ?
C21 N22 N21 109.2(2) . . ?
C21 N22 B21 128.6(2) . . ?
N21 N22 B21 122.18(18) . . ?
N22 C21 C22 109.1(2) . . ?
C21 C22 C23 104.7(2) . . ?
N21 C23 C22 110.6(2) . . ?
C26 N23 N24 106.38(17) . . ?
C26 N23 Fe1 124.99(15) . . ?
N24 N23 Fe1 123.76(13) . . ?
C24 N24 N23 108.90(19) . . ?
C24 N24 B21 129.1(2) . . ?
N23 N24 B21 122.03(18) . . ?
N24 C24 C25 109.4(2) . . ?
C24 C25 C26 104.5(2) . . ?
N23 C26 C25 110.8(2) . . ?
N34 B31 N32 108.24(18) . . ?
C33 N31 N32 105.91(17) . . ?
C33 N31 Fe1 129.32(14) . . ?
N32 N31 Fe1 124.32(13) . . ?
C31 N32 N31 109.32(18) . . ?
C31 N32 B31 128.50(19) . . ?
N31 N32 B31 122.13(18) . . ?
N32 C31 C32 109.2(2) . . ?
C31 C32 C33 104.2(2) . . ?
N31 C33 C32 111.31(19) . . ?
C36 N33 N34 106.36(18) . . ?
C36 N33 Fe1 121.04(15) . . ?
N34 N33 Fe1 122.81(13) . . ?
C34 N34 N33 109.1(2) . . ?
C34 N34 B31 129.1(2) . . ?
N33 N34 B31 121.52(18) . . ?
N34 C34 C35 109.1(2) . . ?
C34 C35 C36 104.9(2) . . ?
N33 C36 C35 110.5(2) . . ?
C42 C41 C43 115.2(5) . 2_577 ?
C41 C42 C43 125.7(4) . . ?
C44 C43 C42 134.3(9) . . ?
C44 C43 C41 106.7(9) . 2_577 ?
C42 C43 C41 119.1(5) . 2_577 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_fe109293
_database_code_depnum_ccdc_archive 'CCDC 1054498'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29.50 H31.50 B2 Fe N10'
_chemical_formula_weight         603.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   11.5171(6)
_cell_length_b                   12.3371(7)
_cell_length_c                   12.7977(7)
_cell_angle_alpha                79.224(4)
_cell_angle_beta                 69.756(4)
_cell_angle_gamma                63.512(4)
_cell_volume                     1525.82(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             629
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12773
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6472
_reflns_number_gt                4581
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area (STOE, 2008)'
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Sheldrick, 2008)'
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0799P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6472
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1336
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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 0.56503(4) 0.75352(3) 0.73435(3) 0.04707(13) Uani 1 1 d . . .
N1 N 0.4409(2) 0.77541(19) 0.91239(18) 0.0498(5) Uani 1 1 d . . .
N2 N 0.5092(2) 0.94097(18) 0.77046(17) 0.0468(5) Uani 1 1 d . . .
C1 C 0.4065(3) 0.6938(3) 0.9833(2) 0.0610(7) Uani 1 1 d . . .
H1 H 0.4386 0.6167 0.9580 0.073 Uiso 1 1 calc R . .
C2 C 0.3253(3) 0.7166(3) 1.0929(2) 0.0639(7) Uani 1 1 d . . .
H2 H 0.3065 0.6548 1.1387 0.077 Uiso 1 1 calc R . .
C3 C 0.2725(3) 0.8293(3) 1.1345(2) 0.0590(7) Uani 1 1 d . . .
C4 C 0.3077(3) 0.9196(2) 1.0611(2) 0.0503(6) Uani 1 1 d . . .
C5 C 0.2614(3) 1.0405(3) 1.0934(2) 0.0579(6) Uani 1 1 d . . .
H5 H 0.2068 1.0620 1.1658 0.069 Uiso 1 1 calc R . .
C6 C 0.2950(3) 1.1236(3) 1.0212(2) 0.0560(6) Uani 1 1 d . . .
H6 H 0.2631 1.2014 1.0450 0.067 Uiso 1 1 calc R . .
C7 C 0.3785(3) 1.0956(2) 0.9091(2) 0.0485(5) Uani 1 1 d . . .
C8 C 0.4152(3) 1.1811(2) 0.8294(2) 0.0538(6) Uani 1 1 d . . .
C9 C 0.4993(3) 1.1410(2) 0.7260(2) 0.0558(6) Uani 1 1 d . . .
H9 H 0.5269 1.1942 0.6728 0.067 Uiso 1 1 calc R . .
C10 C 0.5444(3) 1.0216(2) 0.6992(2) 0.0533(6) Uani 1 1 d . . .
H10 H 0.6019 0.9975 0.6280 0.064 Uiso 1 1 calc R . .
C11 C 0.4282(2) 0.9768(2) 0.87421(19) 0.0438(5) Uani 1 1 d . . .
C12 C 0.3917(2) 0.8877(2) 0.9515(2) 0.0454(5) Uani 1 1 d . . .
C13 C 0.1803(4) 0.8585(3) 1.2506(3) 0.0762(9) Uani 1 1 d . . .
H13A H 0.1709 0.7867 1.2889 0.114 Uiso 1 1 calc R . .
H13B H 0.0927 0.9196 1.2481 0.114 Uiso 1 1 calc R . .
H13C H 0.2180 0.8878 1.2893 0.114 Uiso 1 1 calc R . .
C14 C 0.3612(4) 1.3111(3) 0.8580(3) 0.0754(9) Uani 1 1 d . . .
H14A H 0.3966 1.3551 0.7947 0.113 Uiso 1 1 calc R . .
H14B H 0.3887 1.3143 0.9197 0.113 Uiso 1 1 calc R . .
H14C H 0.2637 1.3468 0.8778 0.113 Uiso 1 1 calc R . .
B21 B 0.8798(4) 0.7694(4) 0.6258(3) 0.0702(9) Uani 1 1 d . . .
H21A H 0.8273 0.8511 0.6526 0.084 Uiso 1 1 calc R . .
H21B H 0.9735 0.7582 0.5907 0.084 Uiso 1 1 calc R . .
N21 N 0.7529(2) 0.6664(2) 0.7841(2) 0.0590(6) Uani 1 1 d . . .
N22 N 0.8713(2) 0.6767(2) 0.7244(2) 0.0668(6) Uani 1 1 d . . .
C21 C 0.9702(4) 0.5980(4) 0.7684(4) 0.0931(12) Uani 1 1 d . . .
H21 H 1.0602 0.5882 0.7431 0.112 Uiso 1 1 calc R . .
C22 C 0.9172(4) 0.5349(4) 0.8560(4) 0.0941(12) Uani 1 1 d . . .
H22 H 0.9624 0.4748 0.9016 0.113 Uiso 1 1 calc R . .
C23 C 0.7824(4) 0.5796(3) 0.8622(3) 0.0690(8) Uani 1 1 d . . .
H23 H 0.7201 0.5528 0.9140 0.083 Uiso 1 1 calc R . .
N23 N 0.6915(2) 0.7681(2) 0.56615(19) 0.0549(5) Uani 1 1 d . . .
N24 N 0.8234(2) 0.7515(2) 0.5403(2) 0.0607(6) Uani 1 1 d . . .
C24 C 0.8857(4) 0.7223(3) 0.4327(3) 0.0794(9) Uani 1 1 d . . .
H24 H 0.9761 0.7068 0.3947 0.095 Uiso 1 1 calc R . .
C25 C 0.7968(4) 0.7191(4) 0.3883(3) 0.0797(9) Uani 1 1 d . . .
H25 H 0.8131 0.7017 0.3156 0.096 Uiso 1 1 calc R . .
C26 C 0.6770(3) 0.7472(3) 0.4738(2) 0.0623(7) Uani 1 1 d . . .
H26 H 0.5969 0.7510 0.4681 0.075 Uiso 1 1 calc R . .
B31 B 0.3539(4) 0.6250(3) 0.7259(3) 0.0669(9) Uani 1 1 d . . .
H31A H 0.3280 0.6291 0.8062 0.080 Uiso 1 1 calc R . .
H31B H 0.3033 0.5887 0.7091 0.080 Uiso 1 1 calc R . .
N31 N 0.3869(2) 0.82195(19) 0.67287(19) 0.0521(5) Uani 1 1 d . . .
N32 N 0.3213(2) 0.7548(2) 0.6703(2) 0.0567(5) Uani 1 1 d . . .
C31 C 0.2281(3) 0.8191(3) 0.6174(3) 0.0662(7) Uani 1 1 d . . .
H31 H 0.1703 0.7925 0.6049 0.079 Uiso 1 1 calc R . .
C32 C 0.2307(3) 0.9299(3) 0.5848(3) 0.0668(7) Uani 1 1 d . . .
H32 H 0.1766 0.9928 0.5467 0.080 Uiso 1 1 calc R . .
C33 C 0.3312(3) 0.9276(3) 0.6207(2) 0.0579(6) Uani 1 1 d . . .
H33 H 0.3571 0.9913 0.6101 0.070 Uiso 1 1 calc R . .
N33 N 0.6006(2) 0.5716(2) 0.7033(2) 0.0578(5) Uani 1 1 d . . .
N34 N 0.5073(3) 0.5482(2) 0.6800(2) 0.0589(6) Uani 1 1 d . . .
C34 C 0.5733(4) 0.4563(3) 0.6098(3) 0.0719(9) Uani 1 1 d . . .
H34 H 0.5323 0.4231 0.5818 0.086 Uiso 1 1 calc R . .
C35 C 0.7089(4) 0.4200(3) 0.5866(3) 0.0781(9) Uani 1 1 d . . .
H35 H 0.7781 0.3585 0.5402 0.094 Uiso 1 1 calc R . .
C36 C 0.7230(3) 0.4934(3) 0.6461(3) 0.0660(7) Uani 1 1 d . . .
H36 H 0.8055 0.4892 0.6465 0.079 Uiso 1 1 calc R . .


_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 N23 2.170(2) . ?
Fe1 N33 2.183(2) . ?
Fe1 N2 2.201(2) . ?
Fe1 N21 2.206(2) . ?
Fe1 N31 2.206(2) . ?
Fe1 N1 2.222(2) . ?
N1 C1 1.326(3) . ?
N1 C12 1.361(3) . ?
N2 C10 1.323(3) . ?
N2 C11 1.350(3) . ?
C1 C2 1.388(4) . ?
C2 C3 1.374(4) . ?
C3 C4 1.426(4) . ?
C3 C13 1.493(4) . ?
C4 C12 1.409(4) . ?
C4 C5 1.431(4) . ?
C5 C6 1.345(4) . ?
C6 C7 1.427(4) . ?
C7 C11 1.412(3) . ?
C7 C8 1.424(4) . ?
C8 C9 1.365(4) . ?
C8 C14 1.505(4) . ?
C9 C10 1.393(4) . ?
C11 C12 1.442(3) . ?
B21 N24 1.542(5) . ?
B21 N22 1.543(5) . ?
N21 C23 1.330(4) . ?
N21 N22 1.363(3) . ?
N22 C21 1.345(5) . ?
C21 C22 1.364(6) . ?
C22 C23 1.374(5) . ?
N23 C26 1.334(4) . ?
N23 N24 1.363(3) . ?
N24 C24 1.347(4) . ?
C24 C25 1.348(5) . ?
C25 C26 1.376(5) . ?
B31 N34 1.537(5) . ?
B31 N32 1.560(4) . ?
N31 C33 1.335(3) . ?
N31 N32 1.358(3) . ?
N32 C31 1.335(4) . ?
C31 C32 1.363(4) . ?
C32 C33 1.374(4) . ?
N33 C36 1.338(4) . ?
N33 N34 1.362(3) . ?
N34 C34 1.345(4) . ?
C34 C35 1.354(5) . ?
C35 C36 1.379(5) . ?

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
N23 Fe1 N33 89.91(9) . . ?
N23 Fe1 N2 93.21(8) . . ?
N33 Fe1 N2 174.76(9) . . ?
N23 Fe1 N21 87.29(9) . . ?
N33 Fe1 N21 86.56(9) . . ?
N2 Fe1 N21 97.78(8) . . ?
N23 Fe1 N31 89.93(8) . . ?
N33 Fe1 N31 87.33(9) . . ?
N2 Fe1 N31 88.47(8) . . ?
N21 Fe1 N31 173.29(9) . . ?
N23 Fe1 N1 166.90(8) . . ?
N33 Fe1 N1 102.79(8) . . ?
N2 Fe1 N1 74.37(7) . . ?
N21 Fe1 N1 90.25(9) . . ?
N31 Fe1 N1 93.81(8) . . ?
C1 N1 C12 116.7(2) . . ?
C1 N1 Fe1 127.92(19) . . ?
C12 N1 Fe1 115.31(15) . . ?
C10 N2 C11 117.7(2) . . ?
C10 N2 Fe1 125.99(18) . . ?
C11 N2 Fe1 116.26(15) . . ?
N1 C1 C2 123.9(3) . . ?
C3 C2 C1 120.8(2) . . ?
C2 C3 C4 117.0(3) . . ?
C2 C3 C13 122.3(3) . . ?
C4 C3 C13 120.7(3) . . ?
C12 C4 C3 118.1(2) . . ?
C12 C4 C5 118.7(2) . . ?
C3 C4 C5 123.2(3) . . ?
C6 C5 C4 121.4(3) . . ?
C5 C6 C7 121.7(2) . . ?
C11 C7 C8 117.6(2) . . ?
C11 C7 C6 118.8(2) . . ?
C8 C7 C6 123.7(2) . . ?
C9 C8 C7 117.5(2) . . ?
C9 C8 C14 121.5(3) . . ?
C7 C8 C14 121.0(3) . . ?
C8 C9 C10 120.9(2) . . ?
N2 C10 C9 123.0(3) . . ?
N2 C11 C7 123.2(2) . . ?
N2 C11 C12 117.2(2) . . ?
C7 C11 C12 119.6(2) . . ?
N1 C12 C4 123.4(2) . . ?
N1 C12 C11 116.8(2) . . ?
C4 C12 C11 119.8(2) . . ?
N24 B21 N22 109.3(3) . . ?
C23 N21 N22 106.4(3) . . ?
C23 N21 Fe1 128.3(2) . . ?
N22 N21 Fe1 124.26(19) . . ?
C21 N22 N21 108.7(3) . . ?
C21 N22 B21 128.8(3) . . ?
N21 N22 B21 122.5(2) . . ?
N22 C21 C22 109.1(3) . . ?
C21 C22 C23 104.9(3) . . ?
N21 C23 C22 111.0(3) . . ?
C26 N23 N24 106.3(2) . . ?
C26 N23 Fe1 125.1(2) . . ?
N24 N23 Fe1 123.89(18) . . ?
C24 N24 N23 108.4(3) . . ?
C24 N24 B21 129.6(3) . . ?
N23 N24 B21 122.0(2) . . ?
N24 C24 C25 109.6(3) . . ?
C24 C25 C26 105.1(3) . . ?
N23 C26 C25 110.6(3) . . ?
N34 B31 N32 108.2(2) . . ?
C33 N31 N32 106.0(2) . . ?
C33 N31 Fe1 129.10(18) . . ?
N32 N31 Fe1 124.47(17) . . ?
C31 N32 N31 109.1(2) . . ?
C31 N32 B31 128.6(3) . . ?
N31 N32 B31 122.2(2) . . ?
N32 C31 C32 109.4(3) . . ?
C31 C32 C33 104.5(3) . . ?
N31 C33 C32 111.0(3) . . ?
C36 N33 N34 106.5(2) . . ?
C36 N33 Fe1 121.5(2) . . ?
N34 N33 Fe1 122.56(17) . . ?
C34 N34 N33 108.8(3) . . ?
C34 N34 B31 129.3(3) . . ?
N33 N34 B31 121.8(2) . . ?
N34 C34 C35 109.1(3) . . ?
C34 C35 C36 105.5(3) . . ?
N33 C36 C35 110.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.052

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 205.2 32.5
