# 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_rm148
_database_code_depnum_ccdc_archive 'CCDC 1414196'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H25 B F2 Fe N6'
_chemical_formula_weight         706.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   9.5205(4)
_cell_length_b                   15.8198(4)
_cell_length_c                   22.5477(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.075(3)
_cell_angle_gamma                90.00
_cell_volume                     3362.29(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      3.9570
_cell_measurement_theta_max      70.8550

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    4.018
_exptl_absorpt_correction_T_min  0.3104
_exptl_absorpt_correction_T_max  0.4214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22263
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         71.35
_reflns_number_total             6469
_reflns_number_gt                5547
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0595P)²+0.7889P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6469
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.028
_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 0.02180(3) 0.33191(2) 0.299646(14) 0.04017(11) Uani 1 1 d . . .
F1 F -0.10041(16) 0.32686(8) -0.14256(6) 0.0557(3) Uani 1 1 d . . .
F2 F -0.05874(14) 0.46695(8) -0.14647(5) 0.0503(3) Uani 1 1 d . . .
B1 B -0.0429(3) 0.39574(14) -0.11032(9) 0.0384(5) Uani 1 1 d . . .
N1 N -0.11672(17) 0.40815(10) -0.05428(7) 0.0372(4) Uani 1 1 d . . .
N2 N 0.11454(18) 0.38109(11) -0.08752(7) 0.0414(4) Uani 1 1 d . . .
N3 N 0.5232(3) 0.41528(17) 0.11745(11) 0.0780(7) Uani 1 1 d . . .
N4 N 0.5049(2) 0.34741(16) 0.29841(9) 0.0678(6) Uani 1 1 d . . .
N5 N 0.5152(2) 0.12807(15) 0.22112(10) 0.0658(6) Uani 1 1 d . . .
N6 N 0.1341(3) 0.04539(16) 0.28425(12) 0.0832(8) Uani 1 1 d . . .
C1 C -0.2540(2) 0.42682(14) -0.05308(10) 0.0460(5) Uani 1 1 d . . .
H1 H -0.3208 0.4393 -0.0873 0.055 Uiso 1 1 calc R . .
C2 C -0.2844(2) 0.42519(16) 0.00550(10) 0.0519(5) Uani 1 1 d . . .
H2 H -0.3737 0.4362 0.0181 0.062 Uiso 1 1 calc R . .
C3 C -0.1600(2) 0.40449(13) 0.04175(9) 0.0446(5) Uani 1 1 d . . .
H3 H -0.1479 0.3985 0.0841 0.054 Uiso 1 1 calc R . .
C4 C -0.0545(2) 0.39385(12) 0.00445(8) 0.0364(4) Uani 1 1 d . . .
C5 C 0.0886(2) 0.37259(12) 0.01720(8) 0.0352(4) Uani 1 1 d . . .
C6 C 0.1730(2) 0.36707(13) -0.02800(9) 0.0385(4) Uani 1 1 d . . .
C7 C 0.3203(2) 0.35578(16) -0.02664(10) 0.0515(5) Uani 1 1 d . . .
H7 H 0.3874 0.3448 0.0078 0.062 Uiso 1 1 calc R . .
C8 C 0.3485(3) 0.3637(2) -0.08444(12) 0.0656(7) Uani 1 1 d . . .
H8 H 0.4389 0.3593 -0.0974 0.079 Uiso 1 1 calc R . .
C9 C 0.2201(3) 0.37940(17) -0.12056(10) 0.0571(6) Uani 1 1 d . . .
H9 H 0.2093 0.3877 -0.1627 0.069 Uiso 1 1 calc R . .
C10 C 0.1513(2) 0.36161(13) 0.08092(8) 0.0368(4) Uani 1 1 d . . .
H10 H 0.1546 0.4099 0.1061 0.044 Uiso 1 1 calc R . .
C11 C 0.20322(19) 0.28957(12) 0.10564(8) 0.0328(4) Uani 1 1 d . . .
C12 C 0.2653(2) 0.29049(11) 0.17066(8) 0.0328(4) Uani 1 1 d . . .
C13 C 0.1926(2) 0.23752(12) 0.21205(7) 0.0331(4) Uani 1 1 d . . .
C14 C 0.2558(2) 0.16309(12) 0.23135(8) 0.0382(4) Uani 1 1 d . . .
C15 C 0.1874(3) 0.09882(15) 0.26193(10) 0.0523(6) Uani 1 1 d . . .
C16 C 0.3992(3) 0.14336(13) 0.22433(9) 0.0440(5) Uani 1 1 d . . .
C17 C 0.3821(2) 0.33674(12) 0.18966(9) 0.0370(4) Uani 1 1 d . . .
C18 C 0.4466(2) 0.34221(14) 0.25117(10) 0.0450(5) Uani 1 1 d . . .
C19 C 0.4582(2) 0.38140(15) 0.14841(10) 0.0487(5) Uani 1 1 d . . .
C20 C 0.0550(2) 0.26734(13) 0.22359(8) 0.0392(4) Uani 1 1 d . . .
C21 C 0.0023(3) 0.35143(17) 0.20990(9) 0.0525(6) Uani 1 1 d . . .
H21 H 0.0494 0.3948 0.1912 0.063 Uiso 1 1 calc R . .
C22 C -0.1319(3) 0.3578(2) 0.22934(11) 0.0676(8) Uani 1 1 d . . .
H22 H -0.1919 0.4061 0.2248 0.081 Uiso 1 1 calc R . .
C23 C -0.1623(3) 0.2815(2) 0.25630(12) 0.0650(7) Uani 1 1 d . . .
H23 H -0.2462 0.2697 0.2732 0.078 Uiso 1 1 calc R . .
C24 C -0.0491(2) 0.22555(16) 0.25431(10) 0.0505(5) Uani 1 1 d . . .
H24 H -0.0420 0.1699 0.2703 0.061 Uiso 1 1 calc R . .
C25 C 0.1510(3) 0.42293(16) 0.34293(12) 0.0612(6) Uani 1 1 d . . .
H25 H 0.2011 0.4650 0.3243 0.073 Uiso 1 1 calc R . .
C26 C 0.0117(3) 0.43046(17) 0.35690(12) 0.0648(7) Uani 1 1 d . . .
H26 H -0.0488 0.4782 0.3494 0.078 Uiso 1 1 calc R . .
C27 C -0.0210(3) 0.35441(18) 0.38398(11) 0.0609(7) Uani 1 1 d . . .
H27 H -0.1079 0.3415 0.3981 0.073 Uiso 1 1 calc R . .
C28 C 0.0975(3) 0.30064(16) 0.38650(10) 0.0550(6) Uani 1 1 d . . .
H28 H 0.1043 0.2451 0.4026 0.066 Uiso 1 1 calc R . .
C29 C 0.2029(3) 0.34296(15) 0.36127(10) 0.0515(5) Uani 1 1 d . . .
H29 H 0.2941 0.3213 0.3572 0.062 Uiso 1 1 calc R . .
C30 C 0.2030(2) 0.20844(12) 0.07260(8) 0.0338(4) Uani 1 1 d . . .
C31 C 0.0829(2) 0.18176(13) 0.03464(10) 0.0403(4) Uani 1 1 d . . .
H31 H -0.0034 0.2122 0.0337 0.048 Uiso 1 1 calc R . .
C32 C 0.0874(2) 0.11194(13) -0.00145(9) 0.0423(5) Uani 1 1 d . . .
H32 H 0.0044 0.0954 -0.0273 0.051 Uiso 1 1 calc R . .
C33 C 0.2115(2) 0.06501(12) -0.00080(8) 0.0368(4) Uani 1 1 d . . .
C34 C 0.3300(2) 0.09044(13) 0.03851(9) 0.0412(4) Uani 1 1 d . . .
H34 H 0.4153 0.0587 0.0406 0.049 Uiso 1 1 calc R . .
C35 C 0.3265(2) 0.16073(12) 0.07452(9) 0.0397(4) Uani 1 1 d . . .
H35 H 0.4090 0.1767 0.1008 0.048 Uiso 1 1 calc R . .
C36 C 0.2176(2) -0.00959(13) -0.04047(9) 0.0406(4) Uani 1 1 d . . .
C37 C 0.1517(3) -0.00798(17) -0.09969(10) 0.0592(6) Uani 1 1 d . . .
H37 H 0.1014 0.0410 -0.1149 0.071 Uiso 1 1 calc R . .
C38 C 0.1594(4) -0.0774(2) -0.13632(12) 0.0758(8) Uani 1 1 d . . .
H38 H 0.1160 -0.0751 -0.1769 0.091 Uiso 1 1 calc R . .
C39 C 0.2288(3) -0.14956(19) -0.11487(13) 0.0711(8) Uani 1 1 d . . .
H39 H 0.2326 -0.1973 -0.1402 0.085 Uiso 1 1 calc R . .
C40 C 0.2930(3) -0.15202(16) -0.05617(13) 0.0598(6) Uani 1 1 d . . .
H40 H 0.3408 -0.2018 -0.0408 0.072 Uiso 1 1 calc R . .
C41 C 0.2880(2) -0.08223(14) -0.01969(10) 0.0475(5) Uani 1 1 d . . .
H41 H 0.3340 -0.0843 0.0205 0.057 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 C21 2.030(2) . ?
Fe1 C27 2.031(2) . ?
Fe1 C24 2.034(2) . ?
Fe1 C26 2.035(2) . ?
Fe1 C22 2.042(2) . ?
Fe1 C23 2.045(3) . ?
Fe1 C25 2.050(2) . ?
Fe1 C28 2.050(2) . ?
Fe1 C20 2.0584(19) . ?
Fe1 C29 2.064(2) . ?
F1 B1 1.380(2) . ?
F2 B1 1.386(2) . ?
B1 N2 1.532(3) . ?
B1 N1 1.542(3) . ?
N1 C1 1.344(3) . ?
N1 C4 1.391(2) . ?
N2 C9 1.333(3) . ?
N2 C6 1.396(2) . ?
N3 C19 1.131(3) . ?
N4 C18 1.133(3) . ?
N5 C16 1.142(3) . ?
N6 C15 1.139(3) . ?
C1 C2 1.391(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C5 C6 1.386(3) . ?
C5 C10 1.486(2) . ?
C6 C7 1.410(3) . ?
C7 C8 1.373(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.333(3) . ?
C10 H10 0.9500 . ?
C11 C30 1.484(3) . ?
C11 C12 1.502(2) . ?
C12 C17 1.349(3) . ?
C12 C13 1.494(3) . ?
C13 C14 1.365(3) . ?
C13 C20 1.450(3) . ?
C14 C16 1.430(3) . ?
C14 C15 1.435(3) . ?
C17 C18 1.438(3) . ?
C17 C19 1.442(3) . ?
C20 C21 1.440(3) . ?
C20 C24 1.447(3) . ?
C21 C22 1.411(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C29 1.399(4) . ?
C25 C26 1.411(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.404(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.407(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.393(3) . ?
C30 C31 1.394(3) . ?
C31 C32 1.376(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(3) . ?
C33 C36 1.487(3) . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.379(3) . ?
C36 C37 1.393(3) . ?
C37 C38 1.382(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Fe1 C27 154.75(11) . . ?
C21 Fe1 C24 69.35(10) . . ?
C27 Fe1 C24 121.28(10) . . ?
C21 Fe1 C26 120.67(11) . . ?
C27 Fe1 C26 40.39(11) . . ?
C24 Fe1 C26 155.59(11) . . ?
C21 Fe1 C22 40.56(10) . . ?
C27 Fe1 C22 118.39(11) . . ?
C24 Fe1 C22 67.98(12) . . ?
C26 Fe1 C22 104.25(12) . . ?
C21 Fe1 C23 68.32(11) . . ?
C27 Fe1 C23 104.15(11) . . ?
C24 Fe1 C23 40.16(10) . . ?
C26 Fe1 C23 119.22(11) . . ?
C22 Fe1 C23 40.07(12) . . ?
C21 Fe1 C25 109.42(11) . . ?
C27 Fe1 C25 67.49(11) . . ?
C24 Fe1 C25 162.72(10) . . ?
C26 Fe1 C25 40.40(11) . . ?
C22 Fe1 C25 123.04(12) . . ?
C23 Fe1 C25 156.66(12) . . ?
C21 Fe1 C28 163.70(10) . . ?
C27 Fe1 C28 40.34(11) . . ?
C24 Fe1 C28 109.13(10) . . ?
C26 Fe1 C28 67.69(11) . . ?
C22 Fe1 C28 155.14(11) . . ?
C23 Fe1 C28 121.67(11) . . ?
C25 Fe1 C28 66.91(10) . . ?
C21 Fe1 C20 41.24(9) . . ?
C27 Fe1 C20 160.28(10) . . ?
C24 Fe1 C20 41.39(8) . . ?
C26 Fe1 C20 159.26(10) . . ?
C22 Fe1 C20 68.29(9) . . ?
C23 Fe1 C20 68.29(9) . . ?
C25 Fe1 C20 126.37(10) . . ?
C28 Fe1 C20 126.99(9) . . ?
C21 Fe1 C29 127.52(10) . . ?
C27 Fe1 C29 67.26(10) . . ?
C24 Fe1 C29 126.52(10) . . ?
C26 Fe1 C29 67.51(10) . . ?
C22 Fe1 C29 160.94(12) . . ?
C23 Fe1 C29 159.00(11) . . ?
C25 Fe1 C29 39.77(10) . . ?
C28 Fe1 C29 39.57(10) . . ?
C20 Fe1 C29 113.04(9) . . ?
F1 B1 F2 109.25(16) . . ?
F1 B1 N2 110.76(17) . . ?
F2 B1 N2 109.94(18) . . ?
F1 B1 N1 109.82(18) . . ?
F2 B1 N1 110.71(17) . . ?
N2 B1 N1 106.34(15) . . ?
C1 N1 C4 107.55(16) . . ?
C1 N1 B1 126.95(17) . . ?
C4 N1 B1 125.25(16) . . ?
C9 N2 C6 107.72(18) . . ?
C9 N2 B1 126.46(18) . . ?
C6 N2 B1 125.83(16) . . ?
N1 C1 C2 110.34(19) . . ?
N1 C1 H1 124.8 . . ?
C2 C1 H1 124.8 . . ?
C3 C2 C1 106.9(2) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.41(19) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C5 120.57(17) . . ?
N1 C4 C3 107.78(17) . . ?
C5 C4 C3 131.65(18) . . ?
C6 C5 C4 120.96(17) . . ?
C6 C5 C10 120.50(18) . . ?
C4 C5 C10 118.41(17) . . ?
C5 C6 N2 120.18(18) . . ?
C5 C6 C7 132.03(19) . . ?
N2 C6 C7 107.56(18) . . ?
C8 C7 C6 107.1(2) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 107.4(2) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
N2 C9 C8 110.2(2) . . ?
N2 C9 H9 124.9 . . ?
C8 C9 H9 124.9 . . ?
C11 C10 C5 125.39(18) . . ?
C11 C10 H10 117.3 . . ?
C5 C10 H10 117.3 . . ?
C10 C11 C30 123.73(16) . . ?
C10 C11 C12 118.17(17) . . ?
C30 C11 C12 118.10(15) . . ?
C17 C12 C13 122.60(16) . . ?
C17 C12 C11 120.60(17) . . ?
C13 C12 C11 116.80(15) . . ?
C14 C13 C20 126.31(18) . . ?
C14 C13 C12 117.44(17) . . ?
C20 C13 C12 116.03(16) . . ?
C13 C14 C16 122.51(18) . . ?
C13 C14 C15 123.7(2) . . ?
C16 C14 C15 113.76(18) . . ?
N6 C15 C14 177.0(3) . . ?
N5 C16 C14 177.3(2) . . ?
C12 C17 C18 124.05(18) . . ?
C12 C17 C19 121.82(18) . . ?
C18 C17 C19 114.03(18) . . ?
N4 C18 C17 175.9(2) . . ?
N3 C19 C17 177.0(3) . . ?
C21 C20 C24 106.46(19) . . ?
C21 C20 C13 123.95(19) . . ?
C24 C20 C13 129.4(2) . . ?
C21 C20 Fe1 68.31(11) . . ?
C24 C20 Fe1 68.41(11) . . ?
C13 C20 Fe1 124.00(13) . . ?
C22 C21 C20 107.6(2) . . ?
C22 C21 Fe1 70.21(13) . . ?
C20 C21 Fe1 70.46(11) . . ?
C22 C21 H21 126.2 . . ?
C20 C21 H21 126.2 . . ?
Fe1 C21 H21 124.8 . . ?
C23 C22 C21 108.9(2) . . ?
C23 C22 Fe1 70.07(14) . . ?
C21 C22 Fe1 69.23(13) . . ?
C23 C22 H22 125.5 . . ?
C21 C22 H22 125.5 . . ?
Fe1 C22 H22 126.7 . . ?
C22 C23 C24 108.9(2) . . ?
C22 C23 Fe1 69.86(15) . . ?
C24 C23 Fe1 69.50(13) . . ?
C22 C23 H23 125.5 . . ?
C24 C23 H23 125.5 . . ?
Fe1 C23 H23 126.7 . . ?
C23 C24 C20 108.0(2) . . ?
C23 C24 Fe1 70.34(15) . . ?
C20 C24 Fe1 70.20(12) . . ?
C23 C24 H24 126.0 . . ?
C20 C24 H24 126.0 . . ?
Fe1 C24 H24 125.0 . . ?
C29 C25 C26 108.3(2) . . ?
C29 C25 Fe1 70.67(14) . . ?
C26 C25 Fe1 69.23(14) . . ?
C29 C25 H25 125.8 . . ?
C26 C25 H25 125.8 . . ?
Fe1 C25 H25 125.8 . . ?
C27 C26 C25 107.3(2) . . ?
C27 C26 Fe1 69.66(14) . . ?
C25 C26 Fe1 70.37(14) . . ?
C27 C26 H26 126.3 . . ?
C25 C26 H26 126.3 . . ?
Fe1 C26 H26 125.2 . . ?
C26 C27 C28 108.1(2) . . ?
C26 C27 Fe1 69.94(14) . . ?
C28 C27 Fe1 70.55(13) . . ?
C26 C27 H27 126.0 . . ?
C28 C27 H27 126.0 . . ?
Fe1 C27 H27 125.1 . . ?
C29 C28 C27 108.2(2) . . ?
C29 C28 Fe1 70.77(14) . . ?
C27 C28 Fe1 69.11(14) . . ?
C29 C28 H28 125.9 . . ?
C27 C28 H28 125.9 . . ?
Fe1 C28 H28 125.8 . . ?
C28 C29 C25 108.1(2) . . ?
C28 C29 Fe1 69.66(14) . . ?
C25 C29 Fe1 69.57(14) . . ?
C28 C29 H29 125.9 . . ?
C25 C29 H29 125.9 . . ?
Fe1 C29 H29 126.4 . . ?
C35 C30 C31 118.10(18) . . ?
C35 C30 C11 120.74(17) . . ?
C31 C30 C11 120.90(17) . . ?
C32 C31 C30 121.02(19) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 121.20(18) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 117.57(18) . . ?
C34 C33 C36 121.03(18) . . ?
C32 C33 C36 121.40(17) . . ?
C35 C34 C33 121.50(19) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C30 120.56(18) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
C41 C36 C37 118.2(2) . . ?
C41 C36 C33 121.01(18) . . ?
C37 C36 C33 120.8(2) . . ?
C38 C37 C36 120.3(2) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 120.9(2) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.2(2) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C39 C40 C41 120.1(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 121.3(2) . . ?
C36 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 B1 N1 C1 -63.6(3) . . . . ?
F2 B1 N1 C1 57.2(3) . . . . ?
N2 B1 N1 C1 176.55(19) . . . . ?
F1 B1 N1 C4 109.9(2) . . . . ?
F2 B1 N1 C4 -129.36(19) . . . . ?
N2 B1 N1 C4 -10.0(3) . . . . ?
F1 B1 N2 C9 70.9(3) . . . . ?
F2 B1 N2 C9 -49.9(3) . . . . ?
N1 B1 N2 C9 -169.8(2) . . . . ?
F1 B1 N2 C6 -109.1(2) . . . . ?
F2 B1 N2 C6 130.0(2) . . . . ?
N1 B1 N2 C6 10.1(3) . . . . ?
C4 N1 C1 C2 0.0(2) . . . . ?
B1 N1 C1 C2 174.41(19) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 N1 C4 C5 179.70(19) . . . . ?
B1 N1 C4 C5 5.2(3) . . . . ?
C1 N1 C4 C3 0.1(2) . . . . ?
B1 N1 C4 C3 -174.46(18) . . . . ?
C2 C3 C4 N1 -0.1(2) . . . . ?
C2 C3 C4 C5 -179.7(2) . . . . ?
N1 C4 C5 C6 1.5(3) . . . . ?
C3 C4 C5 C6 -179.0(2) . . . . ?
N1 C4 C5 C10 177.40(17) . . . . ?
C3 C4 C5 C10 -3.1(3) . . . . ?
C4 C5 C6 N2 -1.4(3) . . . . ?
C10 C5 C6 N2 -177.21(17) . . . . ?
C4 C5 C6 C7 172.4(2) . . . . ?
C10 C5 C6 C7 -3.4(4) . . . . ?
C9 N2 C6 C5 174.5(2) . . . . ?
B1 N2 C6 C5 -5.5(3) . . . . ?
C9 N2 C6 C7 -0.6(2) . . . . ?
B1 N2 C6 C7 179.38(19) . . . . ?
C5 C6 C7 C8 -173.9(2) . . . . ?
N2 C6 C7 C8 0.5(3) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C6 N2 C9 C8 0.6(3) . . . . ?
B1 N2 C9 C8 -179.5(2) . . . . ?
C7 C8 C9 N2 -0.3(3) . . . . ?
C6 C5 C10 C11 -68.3(3) . . . . ?
C4 C5 C10 C11 115.8(2) . . . . ?
C5 C10 C11 C30 -1.3(3) . . . . ?
C5 C10 C11 C12 178.81(18) . . . . ?
C10 C11 C12 C17 -64.2(2) . . . . ?
C30 C11 C12 C17 115.9(2) . . . . ?
C10 C11 C12 C13 116.5(2) . . . . ?
C30 C11 C12 C13 -63.4(2) . . . . ?
C17 C12 C13 C14 -75.4(2) . . . . ?
C11 C12 C13 C14 103.9(2) . . . . ?
C17 C12 C13 C20 109.7(2) . . . . ?
C11 C12 C13 C20 -71.0(2) . . . . ?
C20 C13 C14 C16 -171.96(18) . . . . ?
C12 C13 C14 C16 13.7(3) . . . . ?
C20 C13 C14 C15 6.1(3) . . . . ?
C12 C13 C14 C15 -168.22(18) . . . . ?
C13 C14 C15 N6 121(5) . . . . ?
C16 C14 C15 N6 -60(5) . . . . ?
C13 C14 C16 N5 107(5) . . . . ?
C15 C14 C16 N5 -71(5) . . . . ?
C13 C12 C17 C18 -1.8(3) . . . . ?
C11 C12 C17 C18 178.86(18) . . . . ?
C13 C12 C17 C19 174.31(19) . . . . ?
C11 C12 C17 C19 -5.0(3) . . . . ?
C12 C17 C18 N4 152(4) . . . . ?
C19 C17 C18 N4 -24(4) . . . . ?
C12 C17 C19 N3 -138(5) . . . . ?
C18 C17 C19 N3 39(5) . . . . ?
C14 C13 C20 C21 170.38(19) . . . . ?
C12 C13 C20 C21 -15.3(3) . . . . ?
C14 C13 C20 C24 -3.7(3) . . . . ?
C12 C13 C20 C24 170.70(18) . . . . ?
C14 C13 C20 Fe1 85.2(2) . . . . ?
C12 C13 C20 Fe1 -100.47(18) . . . . ?
C27 Fe1 C20 C21 152.1(3) . . . . ?
C24 Fe1 C20 C21 119.04(19) . . . . ?
C26 Fe1 C20 C21 -34.2(3) . . . . ?
C22 Fe1 C20 C21 38.17(16) . . . . ?
C23 Fe1 C20 C21 81.44(16) . . . . ?
C25 Fe1 C20 C21 -77.65(17) . . . . ?
C28 Fe1 C20 C21 -164.50(15) . . . . ?
C29 Fe1 C20 C21 -121.25(15) . . . . ?
C21 Fe1 C20 C24 -119.04(19) . . . . ?
C27 Fe1 C20 C24 33.1(3) . . . . ?
C26 Fe1 C20 C24 -153.2(3) . . . . ?
C22 Fe1 C20 C24 -80.87(16) . . . . ?
C23 Fe1 C20 C24 -37.60(15) . . . . ?
C25 Fe1 C20 C24 163.31(15) . . . . ?
C28 Fe1 C20 C24 76.46(16) . . . . ?
C29 Fe1 C20 C24 119.71(14) . . . . ?
C21 Fe1 C20 C13 117.2(2) . . . . ?
C27 Fe1 C20 C13 -90.7(3) . . . . ?
C24 Fe1 C20 C13 -123.8(2) . . . . ?
C26 Fe1 C20 C13 83.0(3) . . . . ?
C22 Fe1 C20 C13 155.3(2) . . . . ?
C23 Fe1 C20 C13 -161.4(2) . . . . ?
C25 Fe1 C20 C13 39.5(2) . . . . ?
C28 Fe1 C20 C13 -47.3(2) . . . . ?
C29 Fe1 C20 C13 -4.1(2) . . . . ?
C24 C20 C21 C22 -2.7(2) . . . . ?
C13 C20 C21 C22 -177.90(19) . . . . ?
Fe1 C20 C21 C22 -60.66(17) . . . . ?
C24 C20 C21 Fe1 57.96(14) . . . . ?
C13 C20 C21 Fe1 -117.24(18) . . . . ?
C27 Fe1 C21 C22 -40.3(3) . . . . ?
C24 Fe1 C21 C22 79.86(19) . . . . ?
C26 Fe1 C21 C22 -75.4(2) . . . . ?
C23 Fe1 C21 C22 36.67(18) . . . . ?
C25 Fe1 C21 C22 -118.50(19) . . . . ?
C28 Fe1 C21 C22 167.5(3) . . . . ?
C20 Fe1 C21 C22 118.0(2) . . . . ?
C29 Fe1 C21 C22 -159.30(18) . . . . ?
C27 Fe1 C21 C20 -158.3(2) . . . . ?
C24 Fe1 C21 C20 -38.15(13) . . . . ?
C26 Fe1 C21 C20 166.63(14) . . . . ?
C22 Fe1 C21 C20 -118.0(2) . . . . ?
C23 Fe1 C21 C20 -81.34(15) . . . . ?
C25 Fe1 C21 C20 123.49(14) . . . . ?
C28 Fe1 C21 C20 49.5(4) . . . . ?
C29 Fe1 C21 C20 82.68(17) . . . . ?
C20 C21 C22 C23 1.8(3) . . . . ?
Fe1 C21 C22 C23 -58.97(18) . . . . ?
C20 C21 C22 Fe1 60.82(15) . . . . ?
C21 Fe1 C22 C23 120.4(2) . . . . ?
C27 Fe1 C22 C23 -77.83(19) . . . . ?
C24 Fe1 C22 C23 36.89(15) . . . . ?
C26 Fe1 C22 C23 -118.72(17) . . . . ?
C25 Fe1 C22 C23 -158.18(16) . . . . ?
C28 Fe1 C22 C23 -51.3(3) . . . . ?
C20 Fe1 C22 C23 81.65(16) . . . . ?
C29 Fe1 C22 C23 179.6(3) . . . . ?
C27 Fe1 C22 C21 161.73(17) . . . . ?
C24 Fe1 C22 C21 -83.55(17) . . . . ?
C26 Fe1 C22 C21 120.84(18) . . . . ?
C23 Fe1 C22 C21 -120.4(2) . . . . ?
C25 Fe1 C22 C21 81.4(2) . . . . ?
C28 Fe1 C22 C21 -171.7(2) . . . . ?
C20 Fe1 C22 C21 -38.78(16) . . . . ?
C29 Fe1 C22 C21 59.1(4) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
Fe1 C22 C23 C24 -58.68(17) . . . . ?
C21 C22 C23 Fe1 58.46(18) . . . . ?
C21 Fe1 C23 C22 -37.11(15) . . . . ?
C27 Fe1 C23 C22 117.52(16) . . . . ?
C24 Fe1 C23 C22 -120.4(2) . . . . ?
C26 Fe1 C23 C22 76.89(18) . . . . ?
C25 Fe1 C23 C22 51.9(3) . . . . ?
C28 Fe1 C23 C22 157.33(15) . . . . ?
C20 Fe1 C23 C22 -81.65(16) . . . . ?
C29 Fe1 C23 C22 -179.6(2) . . . . ?
C21 Fe1 C23 C24 83.26(16) . . . . ?
C27 Fe1 C23 C24 -122.11(16) . . . . ?
C26 Fe1 C23 C24 -162.74(15) . . . . ?
C22 Fe1 C23 C24 120.4(2) . . . . ?
C25 Fe1 C23 C24 172.2(2) . . . . ?
C28 Fe1 C23 C24 -82.30(17) . . . . ?
C20 Fe1 C23 C24 38.72(14) . . . . ?
C29 Fe1 C23 C24 -59.2(3) . . . . ?
C22 C23 C24 C20 -1.5(3) . . . . ?
Fe1 C23 C24 C20 -60.38(14) . . . . ?
C22 C23 C24 Fe1 58.90(19) . . . . ?
C21 C20 C24 C23 2.6(2) . . . . ?
C13 C20 C24 C23 177.42(19) . . . . ?
Fe1 C20 C24 C23 60.47(16) . . . . ?
C21 C20 C24 Fe1 -57.90(14) . . . . ?
C13 C20 C24 Fe1 117.0(2) . . . . ?
C21 Fe1 C24 C23 -80.47(17) . . . . ?
C27 Fe1 C24 C23 73.95(19) . . . . ?
C26 Fe1 C24 C23 38.8(3) . . . . ?
C22 Fe1 C24 C23 -36.80(16) . . . . ?
C25 Fe1 C24 C23 -169.6(3) . . . . ?
C28 Fe1 C24 C23 116.79(17) . . . . ?
C20 Fe1 C24 C23 -118.5(2) . . . . ?
C29 Fe1 C24 C23 157.47(16) . . . . ?
C21 Fe1 C24 C20 38.02(12) . . . . ?
C27 Fe1 C24 C20 -167.56(13) . . . . ?
C26 Fe1 C24 C20 157.3(2) . . . . ?
C22 Fe1 C24 C20 81.69(14) . . . . ?
C23 Fe1 C24 C20 118.5(2) . . . . ?
C25 Fe1 C24 C20 -51.1(4) . . . . ?
C28 Fe1 C24 C20 -124.72(14) . . . . ?
C29 Fe1 C24 C20 -84.04(16) . . . . ?
C21 Fe1 C25 C29 -125.87(15) . . . . ?
C27 Fe1 C25 C29 81.01(17) . . . . ?
C24 Fe1 C25 C29 -43.1(4) . . . . ?
C26 Fe1 C25 C29 119.3(2) . . . . ?
C22 Fe1 C25 C29 -168.85(14) . . . . ?
C23 Fe1 C25 C29 154.0(2) . . . . ?
C28 Fe1 C25 C29 37.08(15) . . . . ?
C20 Fe1 C25 C29 -82.81(17) . . . . ?
C21 Fe1 C25 C26 114.86(16) . . . . ?
C27 Fe1 C25 C26 -38.27(17) . . . . ?
C24 Fe1 C25 C26 -162.3(3) . . . . ?
C22 Fe1 C25 C26 71.88(19) . . . . ?
C23 Fe1 C25 C26 34.7(3) . . . . ?
C28 Fe1 C25 C26 -82.19(17) . . . . ?
C20 Fe1 C25 C26 157.92(15) . . . . ?
C29 Fe1 C25 C26 -119.3(2) . . . . ?
C29 C25 C26 C27 0.0(3) . . . . ?
Fe1 C25 C26 C27 60.14(17) . . . . ?
C29 C25 C26 Fe1 -60.11(17) . . . . ?
C21 Fe1 C26 C27 157.77(16) . . . . ?
C24 Fe1 C26 C27 49.4(3) . . . . ?
C22 Fe1 C26 C27 117.29(18) . . . . ?
C23 Fe1 C26 C27 77.0(2) . . . . ?
C25 Fe1 C26 C27 -118.0(2) . . . . ?
C28 Fe1 C26 C27 -37.90(16) . . . . ?
C20 Fe1 C26 C27 -176.7(2) . . . . ?
C29 Fe1 C26 C27 -80.85(18) . . . . ?
C21 Fe1 C26 C25 -84.23(18) . . . . ?
C27 Fe1 C26 C25 118.0(2) . . . . ?
C24 Fe1 C26 C25 167.4(2) . . . . ?
C22 Fe1 C26 C25 -124.71(17) . . . . ?
C23 Fe1 C26 C25 -165.01(16) . . . . ?
C28 Fe1 C26 C25 80.10(17) . . . . ?
C20 Fe1 C26 C25 -58.7(3) . . . . ?
C29 Fe1 C26 C25 37.15(16) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
Fe1 C26 C27 C28 60.53(17) . . . . ?
C25 C26 C27 Fe1 -60.60(18) . . . . ?
C21 Fe1 C27 C26 -49.7(3) . . . . ?
C24 Fe1 C27 C26 -158.45(16) . . . . ?
C22 Fe1 C27 C26 -78.3(2) . . . . ?
C23 Fe1 C27 C26 -118.72(18) . . . . ?
C25 Fe1 C27 C26 38.28(17) . . . . ?
C28 Fe1 C27 C26 118.6(2) . . . . ?
C20 Fe1 C27 C26 176.6(2) . . . . ?
C29 Fe1 C27 C26 81.52(17) . . . . ?
C21 Fe1 C27 C28 -168.3(2) . . . . ?
C24 Fe1 C27 C28 82.93(18) . . . . ?
C26 Fe1 C27 C28 -118.6(2) . . . . ?
C22 Fe1 C27 C28 163.12(17) . . . . ?
C23 Fe1 C27 C28 122.66(17) . . . . ?
C25 Fe1 C27 C28 -80.34(17) . . . . ?
C20 Fe1 C27 C28 58.0(3) . . . . ?
C29 Fe1 C27 C28 -37.10(15) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
Fe1 C27 C28 C29 60.22(16) . . . . ?
C26 C27 C28 Fe1 -60.15(17) . . . . ?
C21 Fe1 C28 C29 42.9(4) . . . . ?
C27 Fe1 C28 C29 -119.2(2) . . . . ?
C24 Fe1 C28 C29 124.69(14) . . . . ?
C26 Fe1 C28 C29 -81.22(16) . . . . ?
C22 Fe1 C28 C29 -156.6(3) . . . . ?
C23 Fe1 C28 C29 167.26(14) . . . . ?
C25 Fe1 C28 C29 -37.26(15) . . . . ?
C20 Fe1 C28 C29 81.82(16) . . . . ?
C21 Fe1 C28 C27 162.1(3) . . . . ?
C24 Fe1 C28 C27 -116.14(16) . . . . ?
C26 Fe1 C28 C27 37.94(16) . . . . ?
C22 Fe1 C28 C27 -37.4(3) . . . . ?
C23 Fe1 C28 C27 -73.58(19) . . . . ?
C25 Fe1 C28 C27 81.90(17) . . . . ?
C20 Fe1 C28 C27 -159.02(15) . . . . ?
C29 Fe1 C28 C27 119.2(2) . . . . ?
C27 C28 C29 C25 0.0(3) . . . . ?
Fe1 C28 C29 C25 59.14(17) . . . . ?
C27 C28 C29 Fe1 -59.19(16) . . . . ?
C26 C25 C29 C28 0.0(3) . . . . ?
Fe1 C25 C29 C28 -59.20(16) . . . . ?
C26 C25 C29 Fe1 59.21(18) . . . . ?
C21 Fe1 C29 C28 -166.05(15) . . . . ?
C27 Fe1 C29 C28 37.80(15) . . . . ?
C24 Fe1 C29 C28 -75.17(17) . . . . ?
C26 Fe1 C29 C28 81.72(16) . . . . ?
C22 Fe1 C29 C28 149.2(3) . . . . ?
C23 Fe1 C29 C28 -31.6(3) . . . . ?
C25 Fe1 C29 C28 119.5(2) . . . . ?
C20 Fe1 C29 C28 -120.78(15) . . . . ?
C21 Fe1 C29 C25 74.49(18) . . . . ?
C27 Fe1 C29 C25 -81.65(17) . . . . ?
C24 Fe1 C29 C25 165.38(15) . . . . ?
C26 Fe1 C29 C25 -37.73(16) . . . . ?
C22 Fe1 C29 C25 29.8(4) . . . . ?
C23 Fe1 C29 C25 -151.0(3) . . . . ?
C28 Fe1 C29 C25 -119.5(2) . . . . ?
C20 Fe1 C29 C25 119.77(15) . . . . ?
C10 C11 C30 C35 129.5(2) . . . . ?
C12 C11 C30 C35 -50.6(2) . . . . ?
C10 C11 C30 C31 -44.7(3) . . . . ?
C12 C11 C30 C31 135.18(19) . . . . ?
C35 C30 C31 C32 -2.2(3) . . . . ?
C11 C30 C31 C32 172.15(18) . . . . ?
C30 C31 C32 C33 0.7(3) . . . . ?
C31 C32 C33 C34 1.1(3) . . . . ?
C31 C32 C33 C36 -178.93(19) . . . . ?
C32 C33 C34 C35 -1.6(3) . . . . ?
C36 C33 C34 C35 178.47(19) . . . . ?
C33 C34 C35 C30 0.2(3) . . . . ?
C31 C30 C35 C34 1.7(3) . . . . ?
C11 C30 C35 C34 -172.62(18) . . . . ?
C34 C33 C36 C41 41.2(3) . . . . ?
C32 C33 C36 C41 -138.8(2) . . . . ?
C34 C33 C36 C37 -139.0(2) . . . . ?
C32 C33 C36 C37 41.0(3) . . . . ?
C41 C36 C37 C38 -0.9(4) . . . . ?
C33 C36 C37 C38 179.3(2) . . . . ?
C36 C37 C38 C39 1.5(5) . . . . ?
C37 C38 C39 C40 -0.8(5) . . . . ?
C38 C39 C40 C41 -0.5(4) . . . . ?
C37 C36 C41 C40 -0.4(3) . . . . ?
C33 C36 C41 C40 179.4(2) . . . . ?
C39 C40 C41 C36 1.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        71.35
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_rm145
_database_code_depnum_ccdc_archive 'CCDC 1414197'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H15 B F2 Fe N6'
_chemical_formula_weight         528.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   11.1553(3)
_cell_length_b                   11.1060(2)
_cell_length_c                   19.8706(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.691(2)
_cell_angle_gamma                90.00
_cell_volume                     2453.54(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1637
_cell_measurement_theta_min      4.4670
_cell_measurement_theta_max      70.2870

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    5.301
_exptl_absorpt_correction_T_min  0.3753
_exptl_absorpt_correction_T_max  0.5457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15473
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.98
_diffrn_reflns_theta_max         71.45
_reflns_number_total             4719
_reflns_number_gt                4010
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0602P)²+0.4611P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4719
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1131
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 -0.26375(3) 0.14335(3) 0.546396(17) 0.04603(13) Uani 1 1 d . . .
F1 F 0.06027(15) 0.13106(15) 0.94741(7) 0.0677(4) Uani 1 1 d . . .
F2 F 0.10711(12) -0.01357(12) 0.87406(8) 0.0612(4) Uani 1 1 d . . .
B1 B 0.0353(2) 0.0862(2) 0.88314(12) 0.0439(5) Uani 1 1 d . . .
N1 N -0.09908(16) 0.05143(16) 0.87084(8) 0.0407(4) Uani 1 1 d . . .
N2 N 0.05831(15) 0.18337(16) 0.83035(9) 0.0395(4) Uani 1 1 d . . .
N3 N -0.1299(2) 0.5246(2) 0.82459(15) 0.0750(7) Uani 1 1 d . . .
N4 N -0.3971(2) 0.5082(2) 0.66119(15) 0.0771(7) Uani 1 1 d . . .
N5 N -0.5328(2) 0.3309(3) 0.79240(15) 0.0843(8) Uani 1 1 d . . .
N6 N -0.6159(3) 0.1350(3) 0.6121(2) 0.1069(12) Uani 1 1 d . . .
C1 C -0.1573(2) -0.0301(2) 0.90545(12) 0.0522(6) Uani 1 1 d . . .
H1 H -0.1201 -0.0819 0.9390 0.063 Uiso 1 1 calc R . .
C2 C -0.2798(2) -0.0287(2) 0.88546(13) 0.0549(6) Uani 1 1 d . . .
H2 H -0.3396 -0.0783 0.9026 0.066 Uiso 1 1 calc R . .
C3 C -0.2979(2) 0.0576(2) 0.83654(11) 0.0460(5) Uani 1 1 d . . .
H3 H -0.3727 0.0795 0.8135 0.055 Uiso 1 1 calc R . .
C4 C -0.18393(18) 0.10818(18) 0.82674(10) 0.0370(4) Uani 1 1 d . . .
C5 C -0.14893(17) 0.19973(18) 0.78399(10) 0.0343(4) Uani 1 1 d . . .
C6 C -0.02807(17) 0.23444(19) 0.78456(10) 0.0376(4) Uani 1 1 d . . .
C7 C 0.03117(19) 0.3157(2) 0.74389(13) 0.0466(5) Uani 1 1 d . . .
H7 H -0.0052 0.3629 0.7079 0.056 Uiso 1 1 calc R . .
C8 C 0.1506(2) 0.3140(2) 0.76579(14) 0.0520(6) Uani 1 1 d . . .
H8 H 0.2124 0.3601 0.7480 0.062 Uiso 1 1 calc R . .
C9 C 0.16485(19) 0.2325(2) 0.81886(13) 0.0495(5) Uani 1 1 d . . .
H9 H 0.2392 0.2141 0.8435 0.059 Uiso 1 1 calc R . .
C10 C -0.24120(16) 0.26282(18) 0.73883(10) 0.0360(4) Uani 1 1 d . . .
C11 C -0.32616(18) 0.19180(18) 0.69253(10) 0.0375(4) Uani 1 1 d . . .
C12 C -0.24889(18) 0.38471(19) 0.74026(12) 0.0426(5) Uani 1 1 d . . .
C13 C -0.1794(2) 0.4601(2) 0.78755(14) 0.0512(6) Uani 1 1 d . . .
C14 C -0.3324(2) 0.4516(2) 0.69515(14) 0.0523(6) Uani 1 1 d . . .
C15 C -0.44760(19) 0.2084(2) 0.69770(12) 0.0448(5) Uani 1 1 d . . .
C16 C -0.4935(2) 0.2772(2) 0.75073(14) 0.0539(6) Uani 1 1 d . . .
C17 C -0.5392(2) 0.1629(3) 0.65026(17) 0.0654(7) Uani 1 1 d . . .
C18 C -0.2749(2) 0.1095(2) 0.64676(10) 0.0422(5) Uani 1 1 d . . .
C19 C -0.1515(2) 0.1116(3) 0.63011(12) 0.0553(6) Uani 1 1 d . . .
H19 H -0.0905 0.1647 0.6484 0.066 Uiso 1 1 calc R . .
C20 C -0.1377(3) 0.0200(3) 0.58145(14) 0.0701(8) Uani 1 1 d . . .
H20 H -0.0650 0.0002 0.5623 0.084 Uiso 1 1 calc R . .
C21 C -0.2492(3) -0.0363(2) 0.56630(14) 0.0672(8) Uani 1 1 d . . .
H21 H -0.2646 -0.1001 0.5349 0.081 Uiso 1 1 calc R . .
C22 C -0.3345(3) 0.0174(2) 0.60536(13) 0.0554(6) Uani 1 1 d . . .
H22 H -0.4172 -0.0036 0.6045 0.066 Uiso 1 1 calc R . .
C23 C -0.2178(4) 0.3038(3) 0.50551(17) 0.0916(12) Uani 1 1 d . . .
H23 H -0.1584 0.3578 0.5247 0.110 Uiso 1 1 calc R . .
C24 C -0.1995(3) 0.2106(3) 0.46078(15) 0.0811(9) Uani 1 1 d . . .
H24 H -0.1251 0.1895 0.4439 0.097 Uiso 1 1 calc R . .
C25 C -0.3088(4) 0.1538(3) 0.44504(15) 0.0815(10) Uani 1 1 d . . .
H25 H -0.3216 0.0872 0.4153 0.098 Uiso 1 1 calc R . .
C26 C -0.3956(4) 0.2091(4) 0.47912(19) 0.0967(12) Uani 1 1 d . . .
H26 H -0.4783 0.1877 0.4774 0.116 Uiso 1 1 calc R . .
C27 C -0.3398(5) 0.3033(4) 0.51704(17) 0.1032(15) Uani 1 1 d . . .
H27 H -0.3782 0.3572 0.5456 0.124 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 C22 2.026(2) . ?
Fe1 C19 2.029(2) . ?
Fe1 C27 2.033(3) . ?
Fe1 C21 2.038(3) . ?
Fe1 C25 2.039(3) . ?
Fe1 C24 2.041(3) . ?
Fe1 C26 2.041(3) . ?
Fe1 C23 2.041(3) . ?
Fe1 C18 2.043(2) . ?
Fe1 C20 2.044(3) . ?
F1 B1 1.378(3) . ?
F2 B1 1.387(3) . ?
B1 N2 1.541(3) . ?
B1 N1 1.548(3) . ?
N1 C1 1.337(3) . ?
N1 C4 1.388(3) . ?
N2 C9 1.344(3) . ?
N2 C6 1.391(3) . ?
N3 C13 1.138(3) . ?
N4 C14 1.137(3) . ?
N5 C16 1.138(3) . ?
N6 C17 1.139(4) . ?
C1 C2 1.392(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(3) . ?
C5 C6 1.401(3) . ?
C5 C10 1.485(3) . ?
C6 C7 1.411(3) . ?
C7 C8 1.367(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C12 1.357(3) . ?
C10 C11 1.491(3) . ?
C11 C15 1.379(3) . ?
C11 C18 1.440(3) . ?
C12 C13 1.437(3) . ?
C12 C14 1.445(3) . ?
C15 C17 1.425(3) . ?
C15 C16 1.430(3) . ?
C18 C22 1.441(3) . ?
C18 C19 1.442(3) . ?
C19 C20 1.420(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.390(5) . ?
C23 C27 1.398(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.404(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Fe1 C19 69.49(11) . . ?
C22 Fe1 C27 126.58(17) . . ?
C19 Fe1 C27 127.01(16) . . ?
C22 Fe1 C21 40.55(11) . . ?
C19 Fe1 C21 68.72(12) . . ?
C27 Fe1 C21 159.3(2) . . ?
C22 Fe1 C25 122.30(13) . . ?
C19 Fe1 C25 154.87(14) . . ?
C27 Fe1 C25 66.63(15) . . ?
C21 Fe1 C25 104.88(13) . . ?
C22 Fe1 C24 156.16(13) . . ?
C19 Fe1 C24 120.79(13) . . ?
C27 Fe1 C24 66.92(17) . . ?
C21 Fe1 C24 119.49(13) . . ?
C25 Fe1 C24 39.70(14) . . ?
C22 Fe1 C26 109.38(14) . . ?
C19 Fe1 C26 164.29(15) . . ?
C27 Fe1 C26 40.32(17) . . ?
C21 Fe1 C26 121.28(17) . . ?
C25 Fe1 C26 39.30(15) . . ?
C24 Fe1 C26 66.81(16) . . ?
C22 Fe1 C23 162.84(15) . . ?
C19 Fe1 C23 108.65(14) . . ?
C27 Fe1 C23 40.15(17) . . ?
C21 Fe1 C23 155.98(17) . . ?
C25 Fe1 C23 66.83(13) . . ?
C24 Fe1 C23 39.83(14) . . ?
C26 Fe1 C23 67.52(17) . . ?
C22 Fe1 C18 41.47(10) . . ?
C19 Fe1 C18 41.48(9) . . ?
C27 Fe1 C18 112.56(12) . . ?
C21 Fe1 C18 68.93(10) . . ?
C25 Fe1 C18 160.88(13) . . ?
C24 Fe1 C18 159.18(12) . . ?
C26 Fe1 C18 127.38(14) . . ?
C23 Fe1 C18 125.92(12) . . ?
C22 Fe1 C20 68.28(12) . . ?
C19 Fe1 C20 40.81(11) . . ?
C27 Fe1 C20 160.5(2) . . ?
C21 Fe1 C20 40.21(12) . . ?
C25 Fe1 C20 118.82(14) . . ?
C24 Fe1 C20 104.52(14) . . ?
C26 Fe1 C20 154.46(17) . . ?
C23 Fe1 C20 122.18(17) . . ?
C18 Fe1 C20 68.85(10) . . ?
F1 B1 F2 109.54(19) . . ?
F1 B1 N2 110.2(2) . . ?
F2 B1 N2 109.92(19) . . ?
F1 B1 N1 110.86(19) . . ?
F2 B1 N1 110.0(2) . . ?
N2 B1 N1 106.26(17) . . ?
C1 N1 C4 107.32(18) . . ?
C1 N1 B1 126.32(19) . . ?
C4 N1 B1 126.04(17) . . ?
C9 N2 C6 107.35(18) . . ?
C9 N2 B1 126.77(19) . . ?
C6 N2 B1 125.87(17) . . ?
N1 C1 C2 110.6(2) . . ?
N1 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
C3 C2 C1 107.2(2) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.0(2) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 120.20(18) . . ?
N1 C4 C3 107.85(18) . . ?
C5 C4 C3 131.9(2) . . ?
C4 C5 C6 120.70(18) . . ?
C4 C5 C10 119.68(17) . . ?
C6 C5 C10 119.60(18) . . ?
N2 C6 C5 120.51(18) . . ?
N2 C6 C7 107.67(17) . . ?
C5 C6 C7 131.8(2) . . ?
C8 C7 C6 107.4(2) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.4(2) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
N2 C9 C8 110.2(2) . . ?
N2 C9 H9 124.9 . . ?
C8 C9 H9 124.9 . . ?
C12 C10 C5 120.00(19) . . ?
C12 C10 C11 120.17(18) . . ?
C5 C10 C11 119.83(17) . . ?
C15 C11 C18 125.1(2) . . ?
C15 C11 C10 117.51(19) . . ?
C18 C11 C10 117.41(18) . . ?
C10 C12 C13 124.3(2) . . ?
C10 C12 C14 122.6(2) . . ?
C13 C12 C14 113.1(2) . . ?
N3 C13 C12 175.9(3) . . ?
N4 C14 C12 177.3(3) . . ?
C11 C15 C17 124.0(2) . . ?
C11 C15 C16 122.7(2) . . ?
C17 C15 C16 113.3(2) . . ?
N5 C16 C15 178.3(3) . . ?
N6 C17 C15 174.9(3) . . ?
C11 C18 C22 128.5(2) . . ?
C11 C18 C19 124.7(2) . . ?
C22 C18 C19 106.6(2) . . ?
C11 C18 Fe1 123.94(15) . . ?
C22 C18 Fe1 68.64(13) . . ?
C19 C18 Fe1 68.74(13) . . ?
C20 C19 C18 107.6(2) . . ?
C20 C19 Fe1 70.14(15) . . ?
C18 C19 Fe1 69.78(13) . . ?
C20 C19 H19 126.2 . . ?
C18 C19 H19 126.2 . . ?
Fe1 C19 H19 125.5 . . ?
C21 C20 C19 108.8(2) . . ?
C21 C20 Fe1 69.69(16) . . ?
C19 C20 Fe1 69.05(15) . . ?
C21 C20 H20 125.6 . . ?
C19 C20 H20 125.6 . . ?
Fe1 C20 H20 127.2 . . ?
C20 C21 C22 108.6(2) . . ?
C20 C21 Fe1 70.10(17) . . ?
C22 C21 Fe1 69.26(15) . . ?
C20 C21 H21 125.7 . . ?
C22 C21 H21 125.7 . . ?
Fe1 C21 H21 126.5 . . ?
C21 C22 C18 108.3(2) . . ?
C21 C22 Fe1 70.18(15) . . ?
C18 C22 Fe1 69.90(12) . . ?
C21 C22 H22 125.8 . . ?
C18 C22 H22 125.8 . . ?
Fe1 C22 H22 125.7 . . ?
C24 C23 C27 107.3(3) . . ?
C24 C23 Fe1 70.07(18) . . ?
C27 C23 Fe1 69.6(2) . . ?
C24 C23 H23 126.4 . . ?
C27 C23 H23 126.4 . . ?
Fe1 C23 H23 125.5 . . ?
C25 C24 C23 108.1(4) . . ?
C25 C24 Fe1 70.09(17) . . ?
C23 C24 Fe1 70.10(17) . . ?
C25 C24 H24 125.9 . . ?
C23 C24 H24 125.9 . . ?
Fe1 C24 H24 125.5 . . ?
C26 C25 C24 109.2(3) . . ?
C26 C25 Fe1 70.42(19) . . ?
C24 C25 Fe1 70.22(17) . . ?
C26 C25 H25 125.4 . . ?
C24 C25 H25 125.4 . . ?
Fe1 C25 H25 125.5 . . ?
C25 C26 C27 107.4(4) . . ?
C25 C26 Fe1 70.3(2) . . ?
C27 C26 Fe1 69.5(2) . . ?
C25 C26 H26 126.3 . . ?
C27 C26 H26 126.3 . . ?
Fe1 C26 H26 125.4 . . ?
C23 C27 C26 108.1(3) . . ?
C23 C27 Fe1 70.2(2) . . ?
C26 C27 Fe1 70.1(2) . . ?
C23 C27 H27 126.0 . . ?
C26 C27 H27 126.0 . . ?
Fe1 C27 H27 125.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 B1 N1 C1 -60.3(3) . . . . ?
F2 B1 N1 C1 61.0(3) . . . . ?
N2 B1 N1 C1 179.9(2) . . . . ?
F1 B1 N1 C4 112.3(2) . . . . ?
F2 B1 N1 C4 -126.4(2) . . . . ?
N2 B1 N1 C4 -7.4(3) . . . . ?
F1 B1 N2 C9 65.6(3) . . . . ?
F2 B1 N2 C9 -55.2(3) . . . . ?
N1 B1 N2 C9 -174.2(2) . . . . ?
F1 B1 N2 C6 -116.0(2) . . . . ?
F2 B1 N2 C6 123.2(2) . . . . ?
N1 B1 N2 C6 4.2(3) . . . . ?
C4 N1 C1 C2 -0.2(3) . . . . ?
B1 N1 C1 C2 173.6(2) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 N1 C4 C5 179.37(19) . . . . ?
B1 N1 C4 C5 5.6(3) . . . . ?
C1 N1 C4 C3 0.5(2) . . . . ?
B1 N1 C4 C3 -173.3(2) . . . . ?
C2 C3 C4 N1 -0.5(3) . . . . ?
C2 C3 C4 C5 -179.3(2) . . . . ?
N1 C4 C5 C6 0.7(3) . . . . ?
C3 C4 C5 C6 179.3(2) . . . . ?
N1 C4 C5 C10 -177.77(18) . . . . ?
C3 C4 C5 C10 0.8(3) . . . . ?
C9 N2 C6 C5 179.45(19) . . . . ?
B1 N2 C6 C5 0.8(3) . . . . ?
C9 N2 C6 C7 0.9(2) . . . . ?
B1 N2 C6 C7 -177.8(2) . . . . ?
C4 C5 C6 N2 -3.7(3) . . . . ?
C10 C5 C6 N2 174.72(18) . . . . ?
C4 C5 C6 C7 174.4(2) . . . . ?
C10 C5 C6 C7 -7.1(4) . . . . ?
N2 C6 C7 C8 -0.8(3) . . . . ?
C5 C6 C7 C8 -179.1(2) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C6 N2 C9 C8 -0.7(3) . . . . ?
B1 N2 C9 C8 177.9(2) . . . . ?
C7 C8 C9 N2 0.2(3) . . . . ?
C4 C5 C10 C12 126.0(2) . . . . ?
C6 C5 C10 C12 -52.4(3) . . . . ?
C4 C5 C10 C11 -53.3(3) . . . . ?
C6 C5 C10 C11 128.3(2) . . . . ?
C12 C10 C11 C15 -55.8(3) . . . . ?
C5 C10 C11 C15 123.5(2) . . . . ?
C12 C10 C11 C18 125.4(2) . . . . ?
C5 C10 C11 C18 -55.3(2) . . . . ?
C5 C10 C12 C13 -5.7(3) . . . . ?
C11 C10 C12 C13 173.6(2) . . . . ?
C5 C10 C12 C14 176.7(2) . . . . ?
C11 C10 C12 C14 -4.0(3) . . . . ?
C10 C12 C13 N3 -152(4) . . . . ?
C14 C12 C13 N3 26(4) . . . . ?
C10 C12 C14 N4 169(6) . . . . ?
C13 C12 C14 N4 -9(6) . . . . ?
C18 C11 C15 C17 -12.0(4) . . . . ?
C10 C11 C15 C17 169.3(2) . . . . ?
C18 C11 C15 C16 170.1(2) . . . . ?
C10 C11 C15 C16 -8.6(3) . . . . ?
C11 C15 C16 N5 -171(11) . . . . ?
C17 C15 C16 N5 11(12) . . . . ?
C11 C15 C17 N6 -129(4) . . . . ?
C16 C15 C17 N6 49(4) . . . . ?
C15 C11 C18 C22 -9.9(4) . . . . ?
C10 C11 C18 C22 168.8(2) . . . . ?
C15 C11 C18 C19 164.9(2) . . . . ?
C10 C11 C18 C19 -16.4(3) . . . . ?
C15 C11 C18 Fe1 78.6(3) . . . . ?
C10 C11 C18 Fe1 -102.6(2) . . . . ?
C22 Fe1 C18 C11 -122.9(3) . . . . ?
C19 Fe1 C18 C11 118.4(3) . . . . ?
C27 Fe1 C18 C11 -2.6(3) . . . . ?
C21 Fe1 C18 C11 -160.3(2) . . . . ?
C25 Fe1 C18 C11 -86.1(4) . . . . ?
C24 Fe1 C18 C11 81.6(4) . . . . ?
C26 Fe1 C18 C11 -46.4(3) . . . . ?
C23 Fe1 C18 C11 41.3(3) . . . . ?
C20 Fe1 C18 C11 156.4(2) . . . . ?
C19 Fe1 C18 C22 -118.8(2) . . . . ?
C27 Fe1 C18 C22 120.3(2) . . . . ?
C21 Fe1 C18 C22 -37.47(16) . . . . ?
C25 Fe1 C18 C22 36.8(4) . . . . ?
C24 Fe1 C18 C22 -155.6(4) . . . . ?
C26 Fe1 C18 C22 76.5(2) . . . . ?
C23 Fe1 C18 C22 164.2(2) . . . . ?
C20 Fe1 C18 C22 -80.71(17) . . . . ?
C22 Fe1 C18 C19 118.8(2) . . . . ?
C27 Fe1 C18 C19 -120.9(2) . . . . ?
C21 Fe1 C18 C19 81.28(18) . . . . ?
C25 Fe1 C18 C19 155.5(4) . . . . ?
C24 Fe1 C18 C19 -36.8(4) . . . . ?
C26 Fe1 C18 C19 -164.8(2) . . . . ?
C23 Fe1 C18 C19 -77.1(2) . . . . ?
C20 Fe1 C18 C19 38.04(17) . . . . ?
C11 C18 C19 C20 -177.5(2) . . . . ?
C22 C18 C19 C20 -1.8(3) . . . . ?
Fe1 C18 C19 C20 -60.20(18) . . . . ?
C11 C18 C19 Fe1 -117.3(2) . . . . ?
C22 C18 C19 Fe1 58.42(16) . . . . ?
C22 Fe1 C19 C20 80.14(19) . . . . ?
C27 Fe1 C19 C20 -158.9(2) . . . . ?
C21 Fe1 C19 C20 36.60(18) . . . . ?
C25 Fe1 C19 C20 -42.9(4) . . . . ?
C24 Fe1 C19 C20 -75.9(2) . . . . ?
C26 Fe1 C19 C20 168.9(5) . . . . ?
C23 Fe1 C19 C20 -118.0(2) . . . . ?
C18 Fe1 C19 C20 118.4(2) . . . . ?
C22 Fe1 C19 C18 -38.30(14) . . . . ?
C27 Fe1 C19 C18 82.7(2) . . . . ?
C21 Fe1 C19 C18 -81.85(16) . . . . ?
C25 Fe1 C19 C18 -161.4(3) . . . . ?
C24 Fe1 C19 C18 165.65(17) . . . . ?
C26 Fe1 C19 C18 50.5(6) . . . . ?
C23 Fe1 C19 C18 123.58(19) . . . . ?
C20 Fe1 C19 C18 -118.4(2) . . . . ?
C18 C19 C20 C21 1.5(3) . . . . ?
Fe1 C19 C20 C21 -58.5(2) . . . . ?
C18 C19 C20 Fe1 59.97(17) . . . . ?
C22 Fe1 C20 C21 37.29(16) . . . . ?
C19 Fe1 C20 C21 120.6(2) . . . . ?
C27 Fe1 C20 C21 180.0(4) . . . . ?
C25 Fe1 C20 C21 -78.6(2) . . . . ?
C24 Fe1 C20 C21 -118.76(18) . . . . ?
C26 Fe1 C20 C21 -52.4(4) . . . . ?
C23 Fe1 C20 C21 -158.02(18) . . . . ?
C18 Fe1 C20 C21 81.99(17) . . . . ?
C22 Fe1 C20 C19 -83.35(18) . . . . ?
C27 Fe1 C20 C19 59.4(4) . . . . ?
C21 Fe1 C20 C19 -120.6(2) . . . . ?
C25 Fe1 C20 C19 160.72(18) . . . . ?
C24 Fe1 C20 C19 120.60(18) . . . . ?
C26 Fe1 C20 C19 -173.1(3) . . . . ?
C23 Fe1 C20 C19 81.3(2) . . . . ?
C18 Fe1 C20 C19 -38.64(16) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
Fe1 C20 C21 C22 -58.69(19) . . . . ?
C19 C20 C21 Fe1 58.1(2) . . . . ?
C22 Fe1 C21 C20 -120.0(2) . . . . ?
C19 Fe1 C21 C20 -37.12(16) . . . . ?
C27 Fe1 C21 C20 180.0(3) . . . . ?
C25 Fe1 C21 C20 117.28(19) . . . . ?
C24 Fe1 C21 C20 77.1(2) . . . . ?
C26 Fe1 C21 C20 156.4(2) . . . . ?
C23 Fe1 C21 C20 51.1(4) . . . . ?
C18 Fe1 C21 C20 -81.76(17) . . . . ?
C19 Fe1 C21 C22 82.92(18) . . . . ?
C27 Fe1 C21 C22 -60.0(4) . . . . ?
C25 Fe1 C21 C22 -122.7(2) . . . . ?
C24 Fe1 C21 C22 -162.82(18) . . . . ?
C26 Fe1 C21 C22 -83.5(2) . . . . ?
C23 Fe1 C21 C22 171.1(3) . . . . ?
C18 Fe1 C21 C22 38.29(16) . . . . ?
C20 Fe1 C21 C22 120.0(2) . . . . ?
C20 C21 C22 C18 -0.5(3) . . . . ?
Fe1 C21 C22 C18 -59.73(17) . . . . ?
C20 C21 C22 Fe1 59.2(2) . . . . ?
C11 C18 C22 C21 177.0(2) . . . . ?
C19 C18 C22 C21 1.4(3) . . . . ?
Fe1 C18 C22 C21 59.91(18) . . . . ?
C11 C18 C22 Fe1 117.1(2) . . . . ?
C19 C18 C22 Fe1 -58.48(16) . . . . ?
C19 Fe1 C22 C21 -80.86(19) . . . . ?
C27 Fe1 C22 C21 157.6(2) . . . . ?
C25 Fe1 C22 C21 74.2(2) . . . . ?
C24 Fe1 C22 C21 39.5(4) . . . . ?
C26 Fe1 C22 C21 115.8(2) . . . . ?
C23 Fe1 C22 C21 -167.7(5) . . . . ?
C18 Fe1 C22 C21 -119.2(2) . . . . ?
C20 Fe1 C22 C21 -36.98(17) . . . . ?
C19 Fe1 C22 C18 38.32(14) . . . . ?
C27 Fe1 C22 C18 -83.2(2) . . . . ?
C21 Fe1 C22 C18 119.2(2) . . . . ?
C25 Fe1 C22 C18 -166.58(18) . . . . ?
C24 Fe1 C22 C18 158.7(3) . . . . ?
C26 Fe1 C22 C18 -125.01(19) . . . . ?
C23 Fe1 C22 C18 -48.6(5) . . . . ?
C20 Fe1 C22 C18 82.19(16) . . . . ?
C22 Fe1 C23 C24 -163.2(4) . . . . ?
C19 Fe1 C23 C24 116.0(2) . . . . ?
C27 Fe1 C23 C24 -118.2(3) . . . . ?
C21 Fe1 C23 C24 36.6(5) . . . . ?
C25 Fe1 C23 C24 -37.5(2) . . . . ?
C26 Fe1 C23 C24 -80.3(3) . . . . ?
C18 Fe1 C23 C24 159.0(2) . . . . ?
C20 Fe1 C23 C24 73.0(3) . . . . ?
C22 Fe1 C23 C27 -45.1(6) . . . . ?
C19 Fe1 C23 C27 -125.8(2) . . . . ?
C21 Fe1 C23 C27 154.8(3) . . . . ?
C25 Fe1 C23 C27 80.7(2) . . . . ?
C24 Fe1 C23 C27 118.2(3) . . . . ?
C26 Fe1 C23 C27 37.9(2) . . . . ?
C18 Fe1 C23 C27 -82.9(2) . . . . ?
C20 Fe1 C23 C27 -168.8(2) . . . . ?
C27 C23 C24 C25 0.1(4) . . . . ?
Fe1 C23 C24 C25 60.0(2) . . . . ?
C27 C23 C24 Fe1 -59.9(2) . . . . ?
C22 Fe1 C24 C25 49.0(5) . . . . ?
C19 Fe1 C24 C25 158.8(2) . . . . ?
C27 Fe1 C24 C25 -80.7(3) . . . . ?
C21 Fe1 C24 C25 77.3(3) . . . . ?
C26 Fe1 C24 C25 -36.7(2) . . . . ?
C23 Fe1 C24 C25 -118.9(4) . . . . ?
C18 Fe1 C24 C25 -173.7(3) . . . . ?
C20 Fe1 C24 C25 117.9(2) . . . . ?
C22 Fe1 C24 C23 167.8(3) . . . . ?
C19 Fe1 C24 C23 -82.3(3) . . . . ?
C27 Fe1 C24 C23 38.2(3) . . . . ?
C21 Fe1 C24 C23 -163.8(2) . . . . ?
C25 Fe1 C24 C23 118.9(4) . . . . ?
C26 Fe1 C24 C23 82.2(3) . . . . ?
C18 Fe1 C24 C23 -54.8(5) . . . . ?
C20 Fe1 C24 C23 -123.2(3) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
Fe1 C24 C25 C26 59.9(2) . . . . ?
C23 C24 C25 Fe1 -60.0(2) . . . . ?
C22 Fe1 C25 C26 81.2(3) . . . . ?
C19 Fe1 C25 C26 -167.0(3) . . . . ?
C27 Fe1 C25 C26 -38.4(3) . . . . ?
C21 Fe1 C25 C26 121.6(3) . . . . ?
C24 Fe1 C25 C26 -119.9(3) . . . . ?
C23 Fe1 C25 C26 -82.3(3) . . . . ?
C18 Fe1 C25 C26 53.2(5) . . . . ?
C20 Fe1 C25 C26 162.5(2) . . . . ?
C22 Fe1 C25 C24 -158.9(2) . . . . ?
C19 Fe1 C25 C24 -47.1(4) . . . . ?
C27 Fe1 C25 C24 81.5(3) . . . . ?
C21 Fe1 C25 C24 -118.5(2) . . . . ?
C26 Fe1 C25 C24 119.9(3) . . . . ?
C23 Fe1 C25 C24 37.6(2) . . . . ?
C18 Fe1 C25 C24 173.2(3) . . . . ?
C20 Fe1 C25 C24 -77.6(3) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
Fe1 C25 C26 C27 59.9(2) . . . . ?
C24 C25 C26 Fe1 -59.7(2) . . . . ?
C22 Fe1 C26 C25 -117.7(2) . . . . ?
C19 Fe1 C26 C25 159.3(4) . . . . ?
C27 Fe1 C26 C25 118.1(4) . . . . ?
C21 Fe1 C26 C25 -74.5(3) . . . . ?
C24 Fe1 C26 C25 37.0(2) . . . . ?
C23 Fe1 C26 C25 80.4(2) . . . . ?
C18 Fe1 C26 C25 -160.72(19) . . . . ?
C20 Fe1 C26 C25 -37.7(5) . . . . ?
C22 Fe1 C26 C27 124.2(3) . . . . ?
C19 Fe1 C26 C27 41.1(6) . . . . ?
C21 Fe1 C26 C27 167.4(2) . . . . ?
C25 Fe1 C26 C27 -118.1(4) . . . . ?
C24 Fe1 C26 C27 -81.1(3) . . . . ?
C23 Fe1 C26 C27 -37.7(2) . . . . ?
C18 Fe1 C26 C27 81.1(3) . . . . ?
C20 Fe1 C26 C27 -155.8(3) . . . . ?
C24 C23 C27 C26 0.0(4) . . . . ?
Fe1 C23 C27 C26 -60.2(2) . . . . ?
C24 C23 C27 Fe1 60.2(2) . . . . ?
C25 C26 C27 C23 -0.2(4) . . . . ?
Fe1 C26 C27 C23 60.3(2) . . . . ?
C25 C26 C27 Fe1 -60.4(2) . . . . ?
C22 Fe1 C27 C23 164.93(19) . . . . ?
C19 Fe1 C27 C23 74.2(2) . . . . ?
C21 Fe1 C27 C23 -150.6(3) . . . . ?
C25 Fe1 C27 C23 -81.2(2) . . . . ?
C24 Fe1 C27 C23 -37.9(2) . . . . ?
C26 Fe1 C27 C23 -118.7(3) . . . . ?
C18 Fe1 C27 C23 119.5(2) . . . . ?
C20 Fe1 C27 C23 29.4(5) . . . . ?
C22 Fe1 C27 C26 -76.4(3) . . . . ?
C19 Fe1 C27 C26 -167.1(2) . . . . ?
C21 Fe1 C27 C26 -31.9(5) . . . . ?
C25 Fe1 C27 C26 37.5(2) . . . . ?
C24 Fe1 C27 C26 80.8(3) . . . . ?
C23 Fe1 C27 C26 118.7(3) . . . . ?
C18 Fe1 C27 C26 -121.8(2) . . . . ?
C20 Fe1 C27 C26 148.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        71.45
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.049
