# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_ds11111111
_database_code_depnum_ccdc_archive 'CCDC 1013639'
_audit_update_record             
;
2014-07-13 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H35 B Fe N6 O3'
_chemical_formula_weight         702.39

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'
O O 0.0106 0.0060 '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           Orthorhombic
_symmetry_space_group_name_H-M   'Pbca '

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

_cell_length_a                   11.861(2)
_cell_length_b                   22.463(4)
_cell_length_c                   25.580(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6815(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1227
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      14.36

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9300
_exptl_absorpt_correction_T_max  0.9806
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45556
_diffrn_reflns_av_R_equivalents  0.2167
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         19.86
_reflns_number_total             3118
_reflns_number_gt                2004
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1000P)²+0.8651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3118
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1902
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_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 0.86583(10) 1.04006(5) 0.35522(5) 0.0229(5) Uani 1 1 d . . .
C26 C 1.1113(8) 0.8998(4) 0.4516(3) 0.032(2) Uani 1 1 d . . .
H7 H 1.1867 0.9012 0.4417 0.038 Uiso 1 1 calc R . .
C34 C 0.9218(8) 0.8212(4) 0.3095(4) 0.026(2) Uani 1 1 d . . .
C6 C 0.6721(7) 1.0870(4) 0.4597(3) 0.027(2) Uani 1 1 d . . .
H3 H 0.7289 1.0599 0.4517 0.032 Uiso 1 1 calc R . .
C29 C 0.8863(9) 0.8933(5) 0.4797(3) 0.035(3) Uani 1 1 d . . .
H10 H 0.8105 0.8911 0.4888 0.042 Uiso 1 1 calc R . .
C27 C 1.0695(10) 0.8496(4) 0.4764(4) 0.043(3) Uani 1 1 d . . .
H8 H 1.1175 0.8180 0.4839 0.052 Uiso 1 1 calc R . .
C5 C 0.6777(7) 1.1446(4) 0.4396(3) 0.024(2) Uani 1 1 d . . .
C8 C 0.5012(8) 1.1089(5) 0.5047(3) 0.032(2) Uani 1 1 d . . .
H57 H 0.4437 1.0977 0.5274 0.038 Uiso 1 1 calc R . .
C10 C 0.5919(8) 1.1836(4) 0.4529(3) 0.033(2) Uani 1 1 d . . .
H6 H 0.5934 1.2224 0.4403 0.040 Uiso 1 1 calc R . .
C25 C 1.0416(8) 0.9479(4) 0.4415(3) 0.022(2) Uani 1 1 d . . .
C36 C 1.0764(10) 0.7821(5) 0.2590(5) 0.051(3) Uani 1 1 d . . .
H14 H 1.1119 0.7768 0.2269 0.062 Uiso 1 1 calc R . .
C39 C 0.9717(8) 0.7979(5) 0.3526(4) 0.044(3) Uani 1 1 d . . .
H17 H 0.9383 0.8036 0.3852 0.053 Uiso 1 1 calc R . .
C35 C 0.9753(9) 0.8148(4) 0.2619(4) 0.043(3) Uani 1 1 d . . .
H13 H 0.9448 0.8319 0.2320 0.052 Uiso 1 1 calc R . .
C7 C 0.5835(8) 1.0692(4) 0.4914(4) 0.034(3) Uani 1 1 d . . .
H2 H 0.5800 1.0302 0.5035 0.041 Uiso 1 1 calc R . .
C9 C 0.5040(8) 1.1655(5) 0.4845(4) 0.039(3) Uani 1 1 d . . .
H5 H 0.4460 1.1920 0.4922 0.047 Uiso 1 1 calc R . .
C30 C 0.9286(8) 0.9437(4) 0.4558(3) 0.031(2) Uani 1 1 d . . .
H11 H 0.8806 0.9756 0.4491 0.037 Uiso 1 1 calc R . .
C38 C 1.0693(10) 0.7666(5) 0.3493(5) 0.060(3) Uani 1 1 d . . .
H15 H 1.1009 0.7505 0.3794 0.072 Uiso 1 1 calc R . .
C37 C 1.1215(9) 0.7586(4) 0.3024(5) 0.049(3) Uani 1 1 d . . .
H16 H 1.1882 0.7369 0.3005 0.058 Uiso 1 1 calc R . .
C28 C 0.9573(10) 0.8462(5) 0.4899(3) 0.041(3) Uani 1 1 d . . .
H9 H 0.9294 0.8121 0.5060 0.049 Uiso 1 1 calc R . .
C22 C 1.2910(7) 1.1203(4) 0.3856(3) 0.034(3) Uani 1 1 d . . .
H21A H 1.3021 1.1262 0.3488 0.052 Uiso 1 1 calc R . .
H21B H 1.3592 1.1051 0.4009 0.052 Uiso 1 1 calc R . .
H21C H 1.2717 1.1575 0.4018 0.052 Uiso 1 1 calc R . .
C2 C 1.0077(7) 1.2715(4) 0.3791(3) 0.033(3) Uani 1 1 d . . .
H20A H 1.0666 1.2669 0.4045 0.049 Uiso 1 1 calc R . .
H20B H 0.9720 1.3095 0.3837 0.049 Uiso 1 1 calc R . .
H20C H 1.0392 1.2692 0.3446 0.049 Uiso 1 1 calc R . .
C12 C 1.1565(7) 1.1647(4) 0.2317(3) 0.031(2) Uani 1 1 d . . .
H19A H 1.1350 1.2034 0.2442 0.047 Uiso 1 1 calc R . .
H19B H 1.1728 1.1668 0.1950 0.047 Uiso 1 1 calc R . .
H19C H 1.2223 1.1514 0.2502 0.047 Uiso 1 1 calc R . .
C19 C 0.6702(8) 0.9570(4) 0.2164(3) 0.030(2) Uani 1 1 d . . .
H22 H 0.5971 0.9550 0.2294 0.036 Uiso 1 1 calc R . .
C20 C 0.7423(8) 1.0014(4) 0.2330(3) 0.029(2) Uani 1 1 d . . .
H27 H 0.7159 1.0297 0.2565 0.035 Uiso 1 1 calc R . .
C16 C 0.8893(8) 0.9625(4) 0.1794(3) 0.031(2) Uani 1 1 d . . .
H25 H 0.9627 0.9638 0.1667 0.037 Uiso 1 1 calc R . .
C15 C 0.8536(7) 1.0052(4) 0.2156(3) 0.022(2) Uani 1 1 d . . .
C18 C 0.7073(9) 0.9156(4) 0.1804(4) 0.036(3) Uani 1 1 d . . .
H23 H 0.6589 0.8861 0.1683 0.043 Uiso 1 1 calc R . .
C17 C 0.8173(8) 0.9185(4) 0.1623(4) 0.035(3) Uani 1 1 d . . .
H24 H 0.8429 0.8905 0.1384 0.042 Uiso 1 1 calc R . .
C31 C 0.7129(8) 0.9439(5) 0.3602(3) 0.029(2) Uani 1 1 d . . .
C32 C 0.8171(8) 0.9152(4) 0.3333(3) 0.025(2) Uani 1 1 d . . .
O2 O 0.9008(5) 0.9459(3) 0.3289(2) 0.0264(15) Uani 1 1 d . . .
O1 O 0.7201(4) 0.9998(3) 0.3681(2) 0.0275(15) Uani 1 1 d . . .
O3 O 0.6335(5) 0.9114(3) 0.3714(2) 0.0412(18) Uani 1 1 d . . .
C33 C 0.8108(8) 0.8522(4) 0.3139(4) 0.033(2) Uani 1 1 d . . .
H30A H 0.7629 0.8296 0.3374 0.040 Uiso 1 1 calc R . .
H30B H 0.7750 0.8523 0.2798 0.040 Uiso 1 1 calc R . .
B1 B 1.0433(9) 1.1386(5) 0.3417(4) 0.029(3) Uani 1 1 d . . .
H1A H 1.1009 1.1696 0.3377 0.035 Uiso 1 1 calc R . .
N1 N 0.9375(6) 1.1655(3) 0.3694(3) 0.0231(18) Uani 1 1 d . . .
N2 N 0.8482(6) 1.1308(3) 0.3847(3) 0.0225(18) Uani 1 1 d . . .
N4 N 1.0108(6) 1.1142(3) 0.2877(3) 0.0224(18) Uani 1 1 d . . .
N5 N 1.0228(6) 1.0399(3) 0.3911(3) 0.0214(18) Uani 1 1 d . . .
N6 N 1.0910(6) 1.0872(3) 0.3768(3) 0.0233(18) Uani 1 1 d . . .
N3 N 0.9291(6) 1.0708(3) 0.2843(3) 0.0217(18) Uani 1 1 d . . .
C11 C 1.0616(7) 1.1216(4) 0.2407(4) 0.027(2) Uani 1 1 d . . .
C1 C 0.9211(8) 1.2224(4) 0.3861(3) 0.027(2) Uani 1 1 d . . .
C23 C 1.1964(8) 1.0231(4) 0.4194(4) 0.026(2) Uani 1 1 d . . .
C21 C 1.1985(7) 1.0770(4) 0.3939(3) 0.024(2) Uani 1 1 d . . .
C4 C 0.7767(7) 1.1667(4) 0.4114(3) 0.026(2) Uani 1 1 d . . .
C24 C 1.0884(8) 1.0018(4) 0.4174(3) 0.025(2) Uani 1 1 d . . .
C14 C 0.9310(7) 1.0521(4) 0.2342(3) 0.021(2) Uani 1 1 d . . .
C3 C 0.8202(8) 1.2245(5) 0.4117(4) 0.026(2) Uani 1 1 d . . .
C13 C 1.0120(7) 1.0828(4) 0.2058(3) 0.023(2) Uani 1 1 d . . .
H33 H 1.0292 1.0782 0.1706 0.028 Uiso 1 1 calc R . .
H78 H 0.785(6) 1.257(3) 0.430(3) 0.02(2) Uiso 1 1 d . . .
H79 H 1.264(6) 1.004(3) 0.437(3) 0.02(2) Uiso 1 1 d . . .


_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 O1 1.978(6) . ?
Fe1 N5 2.076(7) . ?
Fe1 N3 2.082(7) . ?
Fe1 N2 2.184(7) . ?
Fe1 O2 2.258(6) . ?
C26 C25 1.384(11) . ?
C26 C27 1.385(12) . ?
C26 H7 0.9300 . ?
C34 C39 1.357(12) . ?
C34 C35 1.380(12) . ?
C34 C33 1.494(12) . ?
C6 C7 1.385(12) . ?
C6 C5 1.396(11) . ?
C6 H3 0.9300 . ?
C29 C28 1.377(13) . ?
C29 C30 1.382(12) . ?
C29 H10 0.9300 . ?
C27 C28 1.378(13) . ?
C27 H8 0.9300 . ?
C5 C10 1.385(11) . ?
C5 C4 1.464(12) . ?
C8 C7 1.366(12) . ?
C8 C9 1.372(12) . ?
C8 H57 0.9300 . ?
C10 C9 1.381(12) . ?
C10 H6 0.9300 . ?
C25 C30 1.393(12) . ?
C25 C24 1.468(12) . ?
C36 C37 1.340(14) . ?
C36 C35 1.408(14) . ?
C36 H14 0.9300 . ?
C39 C38 1.357(14) . ?
C39 H17 0.9300 . ?
C35 H13 0.9300 . ?
C7 H2 0.9300 . ?
C9 H5 0.9300 . ?
C30 H11 0.9300 . ?
C38 C37 1.363(14) . ?
C38 H15 0.9300 . ?
C37 H16 0.9300 . ?
C28 H9 0.9300 . ?
C22 C21 1.481(11) . ?
C22 H21A 0.9600 . ?
C22 H21B 0.9600 . ?
C22 H21C 0.9600 . ?
C2 C1 1.518(12) . ?
C2 H20A 0.9600 . ?
C2 H20B 0.9600 . ?
C2 H20C 0.9600 . ?
C12 C11 1.502(12) . ?
C12 H19A 0.9600 . ?
C12 H19B 0.9600 . ?
C12 H19C 0.9600 . ?
C19 C20 1.380(12) . ?
C19 C18 1.382(12) . ?
C19 H22 0.9300 . ?
C20 C15 1.394(12) . ?
C20 H27 0.9300 . ?
C16 C17 1.376(12) . ?
C16 C15 1.400(12) . ?
C16 H25 0.9300 . ?
C15 C14 1.477(12) . ?
C18 C17 1.386(12) . ?
C18 H23 0.9300 . ?
C17 H24 0.9300 . ?
C31 O3 1.226(10) . ?
C31 O1 1.275(11) . ?
C31 C32 1.555(12) . ?
C32 O2 1.214(9) . ?
C32 C33 1.502(12) . ?
C33 H30A 0.9700 . ?
C33 H30B 0.9700 . ?
B1 N4 1.537(12) . ?
B1 N1 1.562(12) . ?
B1 N6 1.569(12) . ?
B1 H1A 0.9800 . ?
N1 C1 1.361(10) . ?
N1 N2 1.373(9) . ?
N2 C4 1.354(10) . ?
N4 C11 1.354(10) . ?
N4 N3 1.378(9) . ?
N5 C24 1.339(10) . ?
N5 N6 1.382(9) . ?
N6 C21 1.368(10) . ?
N3 C14 1.347(10) . ?
C11 C13 1.378(11) . ?
C1 C3 1.364(13) . ?
C23 C24 1.368(12) . ?
C23 C21 1.376(12) . ?
C23 H79 1.01(8) . ?
C4 C3 1.398(12) . ?
C14 C13 1.388(11) . ?
C3 H78 0.97(8) . ?
C13 H33 0.9300 . ?

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
O1 Fe1 N5 135.2(3) . . ?
O1 Fe1 N3 127.7(3) . . ?
N5 Fe1 N3 93.6(3) . . ?
O1 Fe1 N2 106.6(3) . . ?
N5 Fe1 N2 86.2(3) . . ?
N3 Fe1 N2 91.5(3) . . ?
O1 Fe1 O2 77.4(2) . . ?
N5 Fe1 O2 88.0(2) . . ?
N3 Fe1 O2 89.1(2) . . ?
N2 Fe1 O2 174.3(2) . . ?
C25 C26 C27 120.5(9) . . ?
C25 C26 H7 119.8 . . ?
C27 C26 H7 119.8 . . ?
C39 C34 C35 118.5(9) . . ?
C39 C34 C33 120.2(9) . . ?
C35 C34 C33 121.4(9) . . ?
C7 C6 C5 121.3(8) . . ?
C7 C6 H3 119.3 . . ?
C5 C6 H3 119.3 . . ?
C28 C29 C30 119.5(9) . . ?
C28 C29 H10 120.3 . . ?
C30 C29 H10 120.3 . . ?
C28 C27 C26 120.4(9) . . ?
C28 C27 H8 119.8 . . ?
C26 C27 H8 119.8 . . ?
C10 C5 C6 117.4(8) . . ?
C10 C5 C4 119.8(9) . . ?
C6 C5 C4 122.3(8) . . ?
C7 C8 C9 119.6(9) . . ?
C7 C8 H57 120.2 . . ?
C9 C8 H57 120.2 . . ?
C9 C10 C5 120.9(9) . . ?
C9 C10 H6 119.5 . . ?
C5 C10 H6 119.5 . . ?
C26 C25 C30 118.2(8) . . ?
C26 C25 C24 119.8(8) . . ?
C30 C25 C24 122.0(8) . . ?
C37 C36 C35 120.1(10) . . ?
C37 C36 H14 119.9 . . ?
C35 C36 H14 119.9 . . ?
C34 C39 C38 121.3(10) . . ?
C34 C39 H17 119.3 . . ?
C38 C39 H17 119.3 . . ?
C34 C35 C36 119.5(10) . . ?
C34 C35 H13 120.3 . . ?
C36 C35 H13 120.3 . . ?
C8 C7 C6 120.0(9) . . ?
C8 C7 H2 120.0 . . ?
C6 C7 H2 120.0 . . ?
C8 C9 C10 120.7(9) . . ?
C8 C9 H5 119.6 . . ?
C10 C9 H5 119.6 . . ?
C29 C30 C25 121.4(9) . . ?
C29 C30 H11 119.3 . . ?
C25 C30 H11 119.3 . . ?
C39 C38 C37 120.8(11) . . ?
C39 C38 H15 119.6 . . ?
C37 C38 H15 119.6 . . ?
C36 C37 C38 119.7(10) . . ?
C36 C37 H16 120.1 . . ?
C38 C37 H16 120.1 . . ?
C29 C28 C27 120.0(9) . . ?
C29 C28 H9 120.0 . . ?
C27 C28 H9 120.0 . . ?
C21 C22 H21A 109.5 . . ?
C21 C22 H21B 109.5 . . ?
H21A C22 H21B 109.5 . . ?
C21 C22 H21C 109.5 . . ?
H21A C22 H21C 109.5 . . ?
H21B C22 H21C 109.5 . . ?
C1 C2 H20A 109.5 . . ?
C1 C2 H20B 109.5 . . ?
H20A C2 H20B 109.5 . . ?
C1 C2 H20C 109.5 . . ?
H20A C2 H20C 109.5 . . ?
H20B C2 H20C 109.5 . . ?
C11 C12 H19A 109.5 . . ?
C11 C12 H19B 109.5 . . ?
H19A C12 H19B 109.5 . . ?
C11 C12 H19C 109.5 . . ?
H19A C12 H19C 109.5 . . ?
H19B C12 H19C 109.5 . . ?
C20 C19 C18 119.6(9) . . ?
C20 C19 H22 120.2 . . ?
C18 C19 H22 120.2 . . ?
C19 C20 C15 122.2(9) . . ?
C19 C20 H27 118.9 . . ?
C15 C20 H27 118.9 . . ?
C17 C16 C15 120.9(8) . . ?
C17 C16 H25 119.5 . . ?
C15 C16 H25 119.5 . . ?
C20 C15 C16 117.1(8) . . ?
C20 C15 C14 121.9(8) . . ?
C16 C15 C14 121.0(8) . . ?
C19 C18 C17 119.4(9) . . ?
C19 C18 H23 120.3 . . ?
C17 C18 H23 120.3 . . ?
C16 C17 C18 120.8(9) . . ?
C16 C17 H24 119.6 . . ?
C18 C17 H24 119.6 . . ?
O3 C31 O1 127.1(9) . . ?
O3 C31 C32 117.8(9) . . ?
O1 C31 C32 115.1(8) . . ?
O2 C32 C33 123.1(8) . . ?
O2 C32 C31 117.1(8) . . ?
C33 C32 C31 119.8(9) . . ?
C32 O2 Fe1 110.8(5) . . ?
C31 O1 Fe1 118.9(6) . . ?
C34 C33 C32 114.9(7) . . ?
C34 C33 H30A 108.6 . . ?
C32 C33 H30A 108.6 . . ?
C34 C33 H30B 108.6 . . ?
C32 C33 H30B 108.6 . . ?
H30A C33 H30B 107.5 . . ?
N4 B1 N1 110.1(7) . . ?
N4 B1 N6 110.0(7) . . ?
N1 B1 N6 108.4(7) . . ?
N4 B1 H1A 109.5 . . ?
N1 B1 H1A 109.5 . . ?
N6 B1 H1A 109.5 . . ?
C1 N1 N2 109.5(7) . . ?
C1 N1 B1 128.3(8) . . ?
N2 N1 B1 122.0(7) . . ?
C4 N2 N1 106.8(7) . . ?
C4 N2 Fe1 142.2(6) . . ?
N1 N2 Fe1 111.0(5) . . ?
C11 N4 N3 110.1(7) . . ?
C11 N4 B1 130.0(8) . . ?
N3 N4 B1 119.1(7) . . ?
C24 N5 N6 106.5(7) . . ?
C24 N5 Fe1 138.1(6) . . ?
N6 N5 Fe1 114.0(5) . . ?
C21 N6 N5 109.5(7) . . ?
C21 N6 B1 129.9(8) . . ?
N5 N6 B1 120.4(7) . . ?
C14 N3 N4 105.6(6) . . ?
C14 N3 Fe1 137.0(6) . . ?
N4 N3 Fe1 115.7(5) . . ?
N4 C11 C13 107.9(8) . . ?
N4 C11 C12 123.2(9) . . ?
C13 C11 C12 128.8(8) . . ?
N1 C1 C3 108.0(8) . . ?
N1 C1 C2 123.2(9) . . ?
C3 C1 C2 128.7(9) . . ?
C24 C23 C21 107.9(9) . . ?
C24 C23 H79 127(4) . . ?
C21 C23 H79 125(4) . . ?
N6 C21 C23 106.3(8) . . ?
N6 C21 C22 122.4(8) . . ?
C23 C21 C22 131.2(9) . . ?
N2 C4 C3 108.9(8) . . ?
N2 C4 C5 123.3(9) . . ?
C3 C4 C5 127.4(9) . . ?
N5 C24 C23 109.8(8) . . ?
N5 C24 C25 121.3(9) . . ?
C23 C24 C25 128.8(9) . . ?
N3 C14 C13 110.7(7) . . ?
N3 C14 C15 121.2(8) . . ?
C13 C14 C15 128.1(8) . . ?
C1 C3 C4 106.8(8) . . ?
C1 C3 H78 130(4) . . ?
C4 C3 H78 123(4) . . ?
C11 C13 C14 105.7(8) . . ?
C11 C13 H33 127.2 . . ?
C14 C13 H33 127.2 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        19.86
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.254
