# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ds205a
_database_code_depnum_ccdc_archive 'CCDC 1061509'
_audit_update_record             
;
2015-04-23 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H33 B Fe N6 O3'
_chemical_formula_sum            'C38 H33 B Fe N6 O3'
_chemical_formula_weight         688.36

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                   17.5030(17)
_cell_length_b                   10.5880(10)
_cell_length_c                   36.844(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6828.0(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_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    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2864
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9303
_exptl_absorpt_correction_T_max  0.9807
_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            68324
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         26.89
_reflns_number_total             7326
_reflns_number_gt                5408
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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+0.5076P] 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         7326
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1576
_refine_ls_wR_factor_gt          0.1405
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.505682(17) 0.01778(3) 0.114694(9) 0.03501(13) Uani 1 1 d . . .
N2 N 0.56089(10) 0.04654(18) 0.06531(5) 0.0370(4) Uani 1 1 d . . .
N1 N 0.53057(10) 0.13998(18) 0.04400(5) 0.0388(4) Uani 1 1 d . . .
C29 C 0.51609(15) 0.4099(3) 0.14082(8) 0.0526(7) Uani 1 1 d . . .
H2 H 0.5269 0.4811 0.1547 0.063 Uiso 1 1 calc R . .
N4 N 0.39440(10) 0.03792(17) 0.08699(5) 0.0369(4) Uani 1 1 d . . .
N3 N 0.39368(10) 0.14158(17) 0.06431(5) 0.0376(4) Uani 1 1 d . . .
N6 N 0.49827(10) 0.20925(19) 0.12473(6) 0.0386(4) Uani 1 1 d . . .
N5 N 0.48834(10) 0.28435(17) 0.09498(5) 0.0384(5) Uani 1 1 d . . .
C30 C 0.51443(13) 0.2848(2) 0.15281(7) 0.0428(6) Uani 1 1 d . . .
C28 C 0.49872(13) 0.4070(3) 0.10472(8) 0.0473(6) Uani 1 1 d . . .
C20 C 0.32269(13) -0.0045(2) 0.08806(6) 0.0379(5) Uani 1 1 d . . .
C21 C 0.29868(13) -0.1126(2) 0.11045(6) 0.0415(5) Uani 1 1 d . . .
C19 C 0.27658(13) 0.0707(2) 0.06622(6) 0.0432(6) Uani 1 1 d . . .
H6 H 0.2245 0.0608 0.0622 0.052 Uiso 1 1 calc R . .
C18 C 0.32229(13) 0.1614(2) 0.05187(6) 0.0405(5) Uani 1 1 d . . .
C26 C 0.34877(15) -0.2058(2) 0.12138(8) 0.0553(7) Uani 1 1 d . . .
H13 H 0.3991 -0.2043 0.1133 0.066 Uiso 1 1 calc R . .
C22 C 0.22243(15) -0.1221(3) 0.12136(7) 0.0535(7) Uani 1 1 d . . .
H9 H 0.1872 -0.0618 0.1137 0.064 Uiso 1 1 calc R . .
C23 C 0.19926(18) -0.2189(3) 0.14307(8) 0.0649(8) Uani 1 1 d . . .
H10 H 0.1482 -0.2247 0.1499 0.078 Uiso 1 1 calc R . .
C27 C 0.30248(15) 0.2655(2) 0.02617(7) 0.0561(7) Uani 1 1 d . . .
H7A H 0.3137 0.3454 0.0373 0.084 Uiso 1 1 calc R . .
H7B H 0.2490 0.2614 0.0204 0.084 Uiso 1 1 calc R . .
H7C H 0.3319 0.2565 0.0043 0.084 Uiso 1 1 calc R . .
C25 C 0.32459(19) -0.3012(3) 0.14419(8) 0.0682(8) Uani 1 1 d . . .
H12 H 0.3592 -0.3616 0.1523 0.082 Uiso 1 1 calc R . .
C24 C 0.2499(2) -0.3073(3) 0.15496(8) 0.0696(9) Uani 1 1 d . . .
H11 H 0.2337 -0.3716 0.1703 0.083 Uiso 1 1 calc R . .
C1 C 0.56172(14) -0.1716(2) 0.16245(7) 0.0488(6) Uani 1 1 d . . .
C2 C 0.61861(13) -0.0626(2) 0.16853(6) 0.0423(5) Uani 1 1 d . . .
C3 C 0.67222(16) -0.0581(2) 0.19915(7) 0.0519(6) Uani 1 1 d . . .
C4 C 0.73336(19) 0.0253(3) 0.19745(10) 0.0734(9) Uani 1 1 d . . .
H17 H 0.7415 0.0721 0.1765 0.088 Uiso 1 1 calc R . .
C8 C 0.6591(2) -0.1255(3) 0.23051(8) 0.0775(9) Uani 1 1 d . . .
H18 H 0.6183 -0.1816 0.2319 0.093 Uiso 1 1 calc R . .
C5 C 0.7817(2) 0.0393(4) 0.22637(14) 0.1045(16) Uani 1 1 d . . .
H21 H 0.8232 0.0939 0.2249 0.125 Uiso 1 1 calc R . .
C7 C 0.7071(3) -0.1089(5) 0.26005(10) 0.1067(15) Uani 1 1 d . . .
H19 H 0.6980 -0.1523 0.2816 0.128 Uiso 1 1 calc R . .
C6 C 0.7685(3) -0.0275(5) 0.25728(14) 0.115(2) Uani 1 1 d . . .
H20 H 0.8015 -0.0183 0.2769 0.139 Uiso 1 1 calc R . .
C38 C 0.62073(13) -0.0010(2) 0.04713(7) 0.0387(5) Uani 1 1 d . . .
C11 C 0.66992(13) -0.0985(2) 0.06300(6) 0.0430(6) Uani 1 1 d . . .
C10 C 0.62790(14) 0.0607(2) 0.01417(7) 0.0473(6) Uani 1 1 d . . .
H24 H 0.6647 0.0456 -0.0035 0.057 Uiso 1 1 calc R . .
C9 C 0.57061(14) 0.1481(2) 0.01267(6) 0.0456(6) Uani 1 1 d . . .
C16 C 0.64091(16) -0.2007(2) 0.08183(7) 0.0548(7) Uani 1 1 d . . .
H27 H 0.5883 -0.2106 0.0838 0.066 Uiso 1 1 calc R . .
C12 C 0.74812(16) -0.0890(3) 0.05959(9) 0.0648(8) Uani 1 1 d . . .
H29 H 0.7690 -0.0223 0.0465 0.078 Uiso 1 1 calc R . .
C14 C 0.7653(2) -0.2753(4) 0.09484(11) 0.0889(12) Uani 1 1 d . . .
H31 H 0.7976 -0.3332 0.1061 0.107 Uiso 1 1 calc R . .
C17 C 0.5522(2) 0.2395(3) -0.01680(8) 0.0725(9) Uani 1 1 d . . .
H23A H 0.4992 0.2319 -0.0232 0.109 Uiso 1 1 calc R . .
H23B H 0.5832 0.2218 -0.0377 0.109 Uiso 1 1 calc R . .
H23C H 0.5622 0.3239 -0.0085 0.109 Uiso 1 1 calc R . .
C15 C 0.6884(2) -0.2880(3) 0.09774(9) 0.0746(9) Uani 1 1 d . . .
H30 H 0.6679 -0.3557 0.1105 0.090 Uiso 1 1 calc R . .
C13 C 0.79565(19) -0.1764(4) 0.07517(12) 0.0877(11) Uani 1 1 d . . .
H28 H 0.8483 -0.1691 0.0725 0.105 Uiso 1 1 calc R . .
O3 O 0.61708(10) 0.02114(15) 0.14580(5) 0.0466(4) Uani 1 1 d . . .
O2 O 0.50672(9) -0.14039(17) 0.14218(6) 0.0557(5) Uani 1 1 d . . .
O1 O 0.57378(12) -0.27590(17) 0.17509(6) 0.0692(6) Uani 1 1 d . . .
C31 C 0.52387(15) 0.2319(3) 0.18935(7) 0.0477(6) Uani 1 1 d . . .
C36 C 0.47784(16) 0.1328(3) 0.20089(8) 0.0583(7) Uani 1 1 d . . .
H36 H 0.4407 0.1002 0.1855 0.070 Uiso 1 1 calc R . .
C32 C 0.57791(19) 0.2775(3) 0.21291(8) 0.0699(8) Uani 1 1 d . . .
H32 H 0.6090 0.3442 0.2057 0.084 Uiso 1 1 calc R . .
C35 C 0.48717(19) 0.0826(4) 0.23514(9) 0.0759(10) Uani 1 1 d . . .
H35 H 0.4567 0.0156 0.2427 0.091 Uiso 1 1 calc R . .
C33 C 0.5871(3) 0.2265(4) 0.24702(9) 0.0862(11) Uani 1 1 d . . .
H33 H 0.6247 0.2576 0.2624 0.103 Uiso 1 1 calc R . .
C34 C 0.5415(2) 0.1314(4) 0.25812(9) 0.0859(11) Uani 1 1 d . . .
H34 H 0.5468 0.0988 0.2814 0.103 Uiso 1 1 calc R . .
C37 C 0.4909(2) 0.5141(3) 0.07871(11) 0.0707(10) Uani 1 1 d . . .
H38A H 0.5300 0.5081 0.0605 0.106 Uiso 1 1 calc R . .
H38B H 0.4961 0.5926 0.0915 0.106 Uiso 1 1 calc R . .
H38C H 0.4416 0.5106 0.0674 0.106 Uiso 1 1 calc R . .
B2 B 0.46529(15) 0.2233(3) 0.05839(8) 0.0404(6) Uani 1 1 d . . .
H2B H 0.4536(12) 0.300(2) 0.0394(6) 0.036(6) 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 O2 1.9572(18) . ?
Fe1 N6 2.065(2) . ?
Fe1 N2 2.0826(18) . ?
Fe1 N4 2.2093(18) . ?
Fe1 O3 2.2620(17) . ?
N2 C38 1.342(3) . ?
N2 N1 1.370(2) . ?
N1 C9 1.353(3) . ?
N1 B2 1.538(3) . ?
C29 C28 1.365(4) . ?
C29 C30 1.396(4) . ?
C29 H2 0.9300 . ?
N4 C20 1.334(3) . ?
N4 N3 1.380(2) . ?
N3 C18 1.347(3) . ?
N3 B2 1.539(3) . ?
N6 C30 1.338(3) . ?
N6 N5 1.365(3) . ?
N5 C28 1.360(3) . ?
N5 B2 1.548(3) . ?
C30 C31 1.468(4) . ?
C28 C37 1.491(4) . ?
C20 C19 1.390(3) . ?
C20 C21 1.472(3) . ?
C21 C26 1.380(3) . ?
C21 C22 1.398(3) . ?
C19 C18 1.357(3) . ?
C19 H6 0.9300 . ?
C18 C27 1.494(3) . ?
C26 C25 1.380(4) . ?
C26 H13 0.9300 . ?
C22 C23 1.362(4) . ?
C22 H9 0.9300 . ?
C23 C24 1.361(4) . ?
C23 H10 0.9300 . ?
C27 H7A 0.9600 . ?
C27 H7B 0.9600 . ?
C27 H7C 0.9600 . ?
C25 C24 1.368(5) . ?
C25 H12 0.9300 . ?
C24 H11 0.9300 . ?
C1 O1 1.217(3) . ?
C1 O2 1.262(3) . ?
C1 C2 1.541(3) . ?
C2 O3 1.220(3) . ?
C2 C3 1.468(3) . ?
C3 C8 1.377(4) . ?
C3 C4 1.389(4) . ?
C4 C5 1.368(5) . ?
C4 H17 0.9300 . ?
C8 C7 1.386(5) . ?
C8 H18 0.9300 . ?
C5 C6 1.360(7) . ?
C5 H21 0.9300 . ?
C7 C6 1.382(7) . ?
C7 H19 0.9300 . ?
C6 H20 0.9300 . ?
C38 C10 1.385(3) . ?
C38 C11 1.465(3) . ?
C11 C12 1.378(4) . ?
C11 C16 1.382(4) . ?
C10 C9 1.365(3) . ?
C10 H24 0.9300 . ?
C9 C17 1.490(4) . ?
C16 C15 1.374(4) . ?
C16 H27 0.9300 . ?
C12 C13 1.370(5) . ?
C12 H29 0.9300 . ?
C14 C15 1.357(5) . ?
C14 C13 1.379(5) . ?
C14 H31 0.9300 . ?
C17 H23A 0.9600 . ?
C17 H23B 0.9600 . ?
C17 H23C 0.9600 . ?
C15 H30 0.9300 . ?
C13 H28 0.9300 . ?
C31 C32 1.371(4) . ?
C31 C36 1.390(4) . ?
C36 C35 1.379(4) . ?
C36 H36 0.9300 . ?
C32 C33 1.378(4) . ?
C32 H32 0.9300 . ?
C35 C34 1.375(5) . ?
C35 H35 0.9300 . ?
C33 C34 1.347(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C37 H38A 0.9600 . ?
C37 H38B 0.9600 . ?
C37 H38C 0.9600 . ?
B2 H2B 1.09(2) . ?

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
O2 Fe1 N6 138.42(9) . . ?
O2 Fe1 N2 124.95(8) . . ?
N6 Fe1 N2 92.41(8) . . ?
O2 Fe1 N4 109.26(7) . . ?
N6 Fe1 N4 86.13(7) . . ?
N2 Fe1 N4 89.50(7) . . ?
O2 Fe1 O3 75.13(6) . . ?
N6 Fe1 O3 87.02(6) . . ?
N2 Fe1 O3 92.32(7) . . ?
N4 Fe1 O3 172.98(7) . . ?
C38 N2 N1 106.71(18) . . ?
C38 N2 Fe1 138.04(16) . . ?
N1 N2 Fe1 115.25(13) . . ?
C9 N1 N2 109.51(19) . . ?
C9 N1 B2 130.0(2) . . ?
N2 N1 B2 120.30(18) . . ?
C28 C29 C30 106.4(2) . . ?
C28 C29 H2 126.8 . . ?
C30 C29 H2 126.8 . . ?
C20 N4 N3 106.09(17) . . ?
C20 N4 Fe1 141.59(16) . . ?
N3 N4 Fe1 111.39(12) . . ?
C18 N3 N4 109.77(18) . . ?
C18 N3 B2 128.31(19) . . ?
N4 N3 B2 121.72(17) . . ?
C30 N6 N5 107.4(2) . . ?
C30 N6 Fe1 135.42(17) . . ?
N5 N6 Fe1 115.85(15) . . ?
C28 N5 N6 109.1(2) . . ?
C28 N5 B2 131.6(2) . . ?
N6 N5 B2 119.27(19) . . ?
N6 C30 C29 109.1(2) . . ?
N6 C30 C31 120.3(2) . . ?
C29 C30 C31 130.5(2) . . ?
N5 C28 C29 108.0(2) . . ?
N5 C28 C37 123.0(3) . . ?
C29 C28 C37 129.0(3) . . ?
N4 C20 C19 109.7(2) . . ?
N4 C20 C21 123.2(2) . . ?
C19 C20 C21 127.2(2) . . ?
C26 C21 C22 118.1(2) . . ?
C26 C21 C20 122.6(2) . . ?
C22 C21 C20 119.3(2) . . ?
C18 C19 C20 106.8(2) . . ?
C18 C19 H6 126.6 . . ?
C20 C19 H6 126.6 . . ?
N3 C18 C19 107.7(2) . . ?
N3 C18 C27 123.1(2) . . ?
C19 C18 C27 129.2(2) . . ?
C21 C26 C25 120.4(3) . . ?
C21 C26 H13 119.8 . . ?
C25 C26 H13 119.8 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H9 119.8 . . ?
C21 C22 H9 119.8 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H10 119.6 . . ?
C22 C23 H10 119.6 . . ?
C18 C27 H7A 109.5 . . ?
C18 C27 H7B 109.5 . . ?
H7A C27 H7B 109.5 . . ?
C18 C27 H7C 109.5 . . ?
H7A C27 H7C 109.5 . . ?
H7B C27 H7C 109.5 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H12 119.9 . . ?
C26 C25 H12 119.9 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H11 120.1 . . ?
C25 C24 H11 120.1 . . ?
O1 C1 O2 126.6(2) . . ?
O1 C1 C2 120.8(2) . . ?
O2 C1 C2 112.5(2) . . ?
O3 C2 C3 121.2(2) . . ?
O3 C2 C1 115.5(2) . . ?
C3 C2 C1 123.3(2) . . ?
C8 C3 C4 119.7(3) . . ?
C8 C3 C2 121.4(3) . . ?
C4 C3 C2 118.6(3) . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H17 119.7 . . ?
C3 C4 H17 119.7 . . ?
C3 C8 C7 119.5(4) . . ?
C3 C8 H18 120.3 . . ?
C7 C8 H18 120.3 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H21 120.3 . . ?
C4 C5 H21 120.3 . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 H19 120.2 . . ?
C8 C7 H19 120.2 . . ?
C5 C6 C7 121.2(4) . . ?
C5 C6 H20 119.4 . . ?
C7 C6 H20 119.4 . . ?
N2 C38 C10 109.3(2) . . ?
N2 C38 C11 121.6(2) . . ?
C10 C38 C11 129.0(2) . . ?
C12 C11 C16 117.9(2) . . ?
C12 C11 C38 119.7(2) . . ?
C16 C11 C38 122.4(2) . . ?
C9 C10 C38 106.8(2) . . ?
C9 C10 H24 126.6 . . ?
C38 C10 H24 126.6 . . ?
N1 C9 C10 107.6(2) . . ?
N1 C9 C17 123.4(2) . . ?
C10 C9 C17 129.0(2) . . ?
C15 C16 C11 121.2(3) . . ?
C15 C16 H27 119.4 . . ?
C11 C16 H27 119.4 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H29 119.5 . . ?
C11 C12 H29 119.5 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H31 120.1 . . ?
C13 C14 H31 120.1 . . ?
C9 C17 H23A 109.5 . . ?
C9 C17 H23B 109.5 . . ?
H23A C17 H23B 109.5 . . ?
C9 C17 H23C 109.5 . . ?
H23A C17 H23C 109.5 . . ?
H23B C17 H23C 109.5 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H30 120.0 . . ?
C16 C15 H30 120.0 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H28 120.0 . . ?
C14 C13 H28 120.0 . . ?
C2 O3 Fe1 110.81(15) . . ?
C1 O2 Fe1 122.50(16) . . ?
C32 C31 C36 118.2(3) . . ?
C32 C31 C30 121.6(3) . . ?
C36 C31 C30 120.2(2) . . ?
C35 C36 C31 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C31 C32 C33 121.3(3) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C28 C37 H38A 109.5 . . ?
C28 C37 H38B 109.5 . . ?
H38A C37 H38B 109.5 . . ?
C28 C37 H38C 109.5 . . ?
H38A C37 H38C 109.5 . . ?
H38B C37 H38C 109.5 . . ?
N1 B2 N3 109.4(2) . . ?
N1 B2 N5 110.24(19) . . ?
N3 B2 N5 108.88(19) . . ?
N1 B2 H2B 110.2(11) . . ?
N3 B2 H2B 111.0(11) . . ?
N5 B2 H2B 107.1(11) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.89
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_ds59b_sqr
_database_code_depnum_ccdc_archive 'CCDC 1061973'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H42 B Fe N8 O2'
_chemical_formula_weight         817.54

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6392(6)
_cell_length_b                   12.6903(6)
_cell_length_c                   16.0016(7)
_cell_angle_alpha                67.2510(10)
_cell_angle_beta                 75.2650(10)
_cell_angle_gamma                79.5910(10)
_cell_volume                     2279.31(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             854
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.376
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24552
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.409
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9704
_reflns_number_gt                8456
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0803P)²+0.3114P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9704
_refine_ls_number_parameters     536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_platon_squeeze_void_content
1 -0.012 0.000 0.500 347 122 ' '
2 0.383 0.517 0.095 9 1 ' '
3 0.616 0.483 0.905 9 1 ' '
_platon_squeeze_details          ?

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.80871(2) 0.68694(2) 0.19740(2) 0.01316(8) Uani 1 1 d . . . . .
O1 O 0.90259(9) 0.79870(10) 0.19709(8) 0.0212(3) Uani 1 1 d . . . . .
O2 O 0.94162(10) 0.74353(11) 0.33675(8) 0.0278(3) Uani 1 1 d . . . . .
N2 N 0.77419(10) 0.52023(11) 0.21362(9) 0.0154(3) Uani 1 1 d . . . . .
N1 N 0.73989(10) 0.51526(11) 0.14076(9) 0.0143(3) Uani 1 1 d . . . . .
N5 N 0.87936(10) 0.64309(11) 0.01845(8) 0.0143(3) Uani 1 1 d . . . . .
N6 N 0.92644(10) 0.66337(11) 0.07880(9) 0.0152(3) Uani 1 1 d . . . . .
N3 N 0.68093(10) 0.72171(11) 0.05479(8) 0.0141(3) Uani 1 1 d . . . . .
N4 N 0.69561(10) 0.77580(11) 0.11001(8) 0.0144(3) Uani 1 1 d . . . . .
N7 N 0.73446(11) 0.68343(11) 0.39344(9) 0.0160(3) Uani 1 1 d . . . . .
N8 N 0.69537(10) 0.67481(11) 0.32498(9) 0.0154(3) Uani 1 1 d . . . . .
C3 C 1.04028(14) 0.97476(14) 0.12401(12) 0.0231(4) Uani 1 1 d . . . . .
H3 H 0.9975 0.9698 0.0865 0.028 Uiso 1 1 calc R U . . .
C1 C 0.95106(13) 0.80613(14) 0.25284(11) 0.0193(3) Uani 1 1 d . . . . .
C2 C 1.02950(13) 0.89945(14) 0.21554(11) 0.0196(3) Uani 1 1 d . . . . .
C4 C 1.11474(15) 1.05726(15) 0.08863(14) 0.0306(4) Uani 1 1 d . . . . .
H4 H 1.1210 1.1082 0.0278 0.037 Uiso 1 1 calc R U . . .
C7 C 1.09275(14) 0.90840(15) 0.27160(13) 0.0257(4) Uani 1 1 d . . . . .
H7 H 1.0844 0.8596 0.3332 0.031 Uiso 1 1 calc R U . . .
C5 C 1.17999(16) 1.06345(16) 0.14450(15) 0.0347(5) Uani 1 1 d . . . . .
H5 H 1.2315 1.1171 0.1203 0.042 Uiso 1 1 calc R U . . .
C6 C 1.16856(16) 0.99008(17) 0.23601(15) 0.0331(4) Uani 1 1 d . . . . .
H6 H 1.2113 0.9953 0.2735 0.040 Uiso 1 1 calc R U . . .
C11 C 0.75525(12) 0.42046(13) 0.28408(10) 0.0159(3) Uani 1 1 d . . . . .
C9 C 0.65142(13) 0.38447(14) 0.10160(11) 0.0194(3) Uani 1 1 d . . . . .
H9A H 0.5850 0.4327 0.0896 0.029 Uiso 1 1 calc R U . . .
H9B H 0.6357 0.3056 0.1292 0.029 Uiso 1 1 calc R U . . .
H9C H 0.7041 0.3959 0.0445 0.029 Uiso 1 1 calc R U . . .
C8 C 0.69708(12) 0.41433(13) 0.16607(11) 0.0162(3) Uani 1 1 d . . . . .
C10 C 0.70567(12) 0.35127(13) 0.25714(11) 0.0179(3) Uani 1 1 d . . . . .
H10 H 0.6833 0.2784 0.2929 0.021 Uiso 1 1 calc R U . . .
C17 C 0.73631(14) 0.32097(15) 0.45490(11) 0.0241(4) Uani 1 1 d . . . . .
H17 H 0.6790 0.2832 0.4562 0.029 Uiso 1 1 calc R U . . .
C12 C 0.78914(13) 0.39680(14) 0.37113(11) 0.0186(3) Uani 1 1 d . . . . .
C13 C 0.87649(14) 0.45058(15) 0.37133(12) 0.0229(4) Uani 1 1 d . . . . .
H13 H 0.9135 0.4999 0.3158 0.027 Uiso 1 1 calc R U . . .
C16 C 0.76949(17) 0.30202(17) 0.53646(12) 0.0339(5) Uani 1 1 d . . . . .
H16 H 0.7338 0.2516 0.5921 0.041 Uiso 1 1 calc R U . . .
C14 C 0.90858(16) 0.43155(17) 0.45274(13) 0.0300(4) Uani 1 1 d . . . . .
H14 H 0.9662 0.4686 0.4518 0.036 Uiso 1 1 calc R U . . .
C15 C 0.85482(17) 0.35717(18) 0.53589(13) 0.0349(5) Uani 1 1 d . . . . .
H15 H 0.8759 0.3444 0.5909 0.042 Uiso 1 1 calc R U . . .
C41 C 0.65948(12) 0.65869(13) 0.47342(10) 0.0163(3) Uani 1 1 d . . . . .
C31 C 0.61059(12) 0.85718(13) 0.10993(10) 0.0157(3) Uani 1 1 d . . . . .
C42 C 0.68207(13) 0.66106(13) 0.55825(11) 0.0184(3) Uani 1 1 d . . . . .
C38 C 0.59224(12) 0.64454(13) 0.36311(11) 0.0171(3) Uani 1 1 d . . . . .
C32 C 0.59604(13) 0.93261(13) 0.16276(10) 0.0170(3) Uani 1 1 d . . . . .
C22 C 1.11195(12) 0.70317(13) 0.07811(11) 0.0170(3) Uani 1 1 d . . . . .
C18 C 0.95315(12) 0.65153(13) -0.06114(10) 0.0165(3) Uani 1 1 d . . . . .
C28 C 0.58771(12) 0.76748(13) 0.02196(10) 0.0165(3) Uani 1 1 d . . . . .
C40 C 0.56656(13) 0.63364(14) 0.45591(11) 0.0190(3) Uani 1 1 d . . . . .
H40 H 0.5007 0.6137 0.4976 0.023 Uiso 1 1 calc R U . . .
C30 C 0.54149(13) 0.85403(13) 0.05539(11) 0.0176(3) Uani 1 1 d . . . . .
H30 H 0.4772 0.9010 0.0440 0.021 Uiso 1 1 calc R U . . .
C21 C 1.03046(12) 0.68399(13) 0.03537(10) 0.0160(3) Uani 1 1 d . . . . .
C39 C 0.52092(13) 0.62722(15) 0.30873(12) 0.0221(3) Uani 1 1 d . . . . .
H39A H 0.4993 0.7000 0.2652 0.033 Uiso 1 1 calc R U . . .
H39B H 0.4567 0.5924 0.3500 0.033 Uiso 1 1 calc R U . . .
H39C H 0.5610 0.5781 0.2761 0.033 Uiso 1 1 calc R U . . .
C20 C 1.04985(13) 0.67847(14) -0.05296(11) 0.0184(3) Uani 1 1 d . . . . .
H20 H 1.1149 0.6906 -0.0972 0.022 Uiso 1 1 calc R U . . .
C23 C 1.18161(13) 0.79009(14) 0.02654(12) 0.0212(3) Uani 1 1 d . . . . .
H23 H 1.1730 0.8377 -0.0328 0.025 Uiso 1 1 calc R U . . .
C43 C 0.59654(14) 0.65281(16) 0.63489(11) 0.0246(4) Uani 1 1 d . . . . .
H43 H 0.5259 0.6451 0.6319 0.030 Uiso 1 1 calc R U . . .
C19 C 0.92884(14) 0.63534(15) -0.14142(11) 0.0225(3) Uani 1 1 d . . . . .
H19A H 0.8857 0.7020 -0.1740 0.034 Uiso 1 1 calc R U . . .
H19B H 0.8887 0.5692 -0.1197 0.034 Uiso 1 1 calc R U . . .
H19C H 0.9965 0.6244 -0.1823 0.034 Uiso 1 1 calc R U . . .
C29 C 0.54747(14) 0.72500(15) -0.03855(12) 0.0240(4) Uani 1 1 d . . . . .
H29A H 0.6048 0.7253 -0.0912 0.036 Uiso 1 1 calc R U . . .
H29B H 0.4848 0.7742 -0.0592 0.036 Uiso 1 1 calc R U . . .
H29C H 0.5271 0.6483 -0.0041 0.036 Uiso 1 1 calc R U . . .
C26 C 1.20933(14) 0.64793(16) 0.20308(12) 0.0246(4) Uani 1 1 d . . . . .
H26 H 1.2188 0.6001 0.2622 0.030 Uiso 1 1 calc R U . . .
C27 C 1.12674(13) 0.63233(14) 0.16726(11) 0.0202(3) Uani 1 1 d . . . . .
H27 H 1.0808 0.5743 0.2028 0.024 Uiso 1 1 calc R U . . .
C47 C 0.78741(14) 0.67176(16) 0.56500(12) 0.0255(4) Uani 1 1 d . . . . .
H47 H 0.8456 0.6768 0.5149 0.031 Uiso 1 1 calc R U . . .
C24 C 1.26335(14) 0.80625(16) 0.06268(13) 0.0257(4) Uani 1 1 d . . . . .
H24 H 1.3086 0.8650 0.0278 0.031 Uiso 1 1 calc R U . . .
C25 C 1.27799(14) 0.73483(16) 0.15089(13) 0.0264(4) Uani 1 1 d . . . . .
H25 H 1.3335 0.7451 0.1749 0.032 Uiso 1 1 calc R U . . .
C37 C 0.48975(14) 0.96799(15) 0.20110(12) 0.0240(4) Uani 1 1 d . . . . .
H37 H 0.4293 0.9442 0.1924 0.029 Uiso 1 1 calc R U . . .
C33 C 0.68545(14) 0.97062(14) 0.17599(12) 0.0218(3) Uani 1 1 d . . . . .
H33 H 0.7566 0.9489 0.1501 0.026 Uiso 1 1 calc R U . . .
C36 C 0.47451(16) 1.03867(16) 0.25219(13) 0.0298(4) Uani 1 1 d . . . . .
H36 H 0.4037 1.0619 0.2776 0.036 Uiso 1 1 calc R U . . .
C44 C 0.61559(15) 0.65593(18) 0.71505(12) 0.0300(4) Uani 1 1 d . . . . .
H44 H 0.5578 0.6504 0.7655 0.036 Uiso 1 1 calc R U . . .
C45 C 0.72011(16) 0.66721(19) 0.72080(13) 0.0329(4) Uani 1 1 d . . . . .
H45 H 0.7327 0.6696 0.7748 0.039 Uiso 1 1 calc R U . . .
C34 C 0.66861(16) 1.04039(15) 0.22746(13) 0.0290(4) Uani 1 1 d . . . . .
H34 H 0.7285 1.0645 0.2367 0.035 Uiso 1 1 calc R U . . .
C46 C 0.80579(15) 0.67491(18) 0.64547(13) 0.0317(4) Uani 1 1 d . . . . .
H46 H 0.8762 0.6822 0.6491 0.038 Uiso 1 1 calc R U . . .
C35 C 0.56313(17) 1.07442(16) 0.26533(13) 0.0308(4) Uani 1 1 d . . . . .
H35 H 0.5523 1.1215 0.2997 0.037 Uiso 1 1 calc R U . . .
B1 B 0.75851(14) 0.61529(15) 0.04602(12) 0.0147(3) Uani 1 1 d . . . . .
H1 H 0.7417 0.5931 -0.0011 0.018 Uiso 1 1 calc R U . . .


_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 2.0047(12) . ?
Fe1 N4 2.1179(13) . ?
Fe1 N2 2.1412(13) . ?
Fe1 N8 2.1430(13) . ?
Fe1 N6 2.1788(13) . ?
O1 C1 1.243(2) . ?
O2 C1 1.2554(19) . ?
N2 C11 1.3415(19) . ?
N2 N1 1.3692(18) . ?
N1 C8 1.355(2) . ?
N1 B1 1.550(2) . ?
N5 C18 1.3527(19) . ?
N5 N6 1.3758(18) . ?
N5 B1 1.544(2) . ?
N6 C21 1.3412(19) . ?
N3 C28 1.3539(19) . ?
N3 N4 1.3729(18) . ?
N3 B1 1.550(2) . ?
N4 C31 1.3491(19) . ?
N7 C41 1.3470(19) . ?
N7 N8 1.3578(18) . ?
N8 C38 1.347(2) . ?
C3 C4 1.389(3) . ?
C3 C2 1.393(2) . ?
C3 H3 0.9300 . ?
C1 C2 1.522(2) . ?
C2 C7 1.390(2) . ?
C4 C5 1.392(3) . ?
C4 H4 0.9300 . ?
C7 C6 1.393(3) . ?
C7 H7 0.9300 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C11 C10 1.406(2) . ?
C11 C12 1.466(2) . ?
C9 C8 1.492(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 C10 1.387(2) . ?
C10 H10 0.9300 . ?
C17 C12 1.396(2) . ?
C17 C16 1.391(3) . ?
C17 H17 0.9300 . ?
C12 C13 1.400(2) . ?
C13 C14 1.382(2) . ?
C13 H13 0.9300 . ?
C16 C15 1.384(3) . ?
C16 H16 0.9300 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C41 C40 1.389(2) . ?
C41 C42 1.469(2) . ?
C31 C30 1.398(2) . ?
C31 C32 1.466(2) . ?
C42 C47 1.397(2) . ?
C42 C43 1.397(2) . ?
C38 C40 1.393(2) . ?
C38 C39 1.496(2) . ?
C32 C33 1.397(2) . ?
C32 C37 1.399(2) . ?
C22 C23 1.397(2) . ?
C22 C27 1.400(2) . ?
C22 C21 1.472(2) . ?
C18 C20 1.377(2) . ?
C18 C19 1.488(2) . ?
C28 C30 1.378(2) . ?
C28 C29 1.497(2) . ?
C40 H40 0.9300 . ?
C30 H30 0.9300 . ?
C21 C20 1.399(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C20 H20 0.9300 . ?
C23 C24 1.384(2) . ?
C23 H23 0.9300 . ?
C43 C44 1.380(3) . ?
C43 H43 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C26 C27 1.387(2) . ?
C26 C25 1.390(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C47 C46 1.382(3) . ?
C47 H47 0.9300 . ?
C24 C25 1.390(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C37 C36 1.391(3) . ?
C37 H37 0.9300 . ?
C33 C34 1.384(3) . ?
C33 H33 0.9300 . ?
C36 C35 1.372(3) . ?
C36 H36 0.9300 . ?
C44 C45 1.384(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(3) . ?
C45 H45 0.9300 . ?
C34 C35 1.384(3) . ?
C34 H34 0.9300 . ?
C46 H46 0.9300 . ?
C35 H35 0.9300 . ?
B1 H1 0.9800 . ?

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 N4 109.31(5) . . ?
O1 Fe1 N2 154.04(5) . . ?
N4 Fe1 N2 94.42(5) . . ?
O1 Fe1 N8 97.90(5) . . ?
N4 Fe1 N8 96.22(5) . . ?
N2 Fe1 N8 89.58(5) . . ?
O1 Fe1 N6 89.30(5) . . ?
N4 Fe1 N6 89.19(5) . . ?
N2 Fe1 N6 80.41(5) . . ?
N8 Fe1 N6 168.97(5) . . ?
C1 O1 Fe1 135.96(11) . . ?
C11 N2 N1 107.06(13) . . ?
C11 N2 Fe1 136.30(11) . . ?
N1 N2 Fe1 114.99(9) . . ?
C8 N1 N2 109.96(12) . . ?
C8 N1 B1 130.47(13) . . ?
N2 N1 B1 119.51(12) . . ?
C18 N5 N6 110.21(12) . . ?
C18 N5 B1 129.27(13) . . ?
N6 N5 B1 120.53(12) . . ?
C21 N6 N5 106.18(12) . . ?
C21 N6 Fe1 138.45(11) . . ?
N5 N6 Fe1 113.80(9) . . ?
C28 N3 N4 110.19(12) . . ?
C28 N3 B1 129.03(13) . . ?
N4 N3 B1 120.42(12) . . ?
C31 N4 N3 106.32(12) . . ?
C31 N4 Fe1 135.58(11) . . ?
N3 N4 Fe1 115.24(9) . . ?
C41 N7 N8 111.51(13) . . ?
C38 N8 N7 105.90(12) . . ?
C38 N8 Fe1 135.80(11) . . ?
N7 N8 Fe1 117.60(9) . . ?
C4 C3 C2 120.23(17) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
O1 C1 O2 126.00(16) . . ?
O1 C1 C2 116.80(14) . . ?
O2 C1 C2 117.19(15) . . ?
C7 C2 C3 119.54(16) . . ?
C7 C2 C1 120.44(15) . . ?
C3 C2 C1 120.00(15) . . ?
C3 C4 C5 119.82(17) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C2 C7 C6 120.38(17) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C6 C5 C4 120.29(17) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.69(19) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
N2 C11 C10 109.57(14) . . ?
N2 C11 C12 120.17(15) . . ?
C10 C11 C12 130.22(14) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C8 C10 107.76(14) . . ?
N1 C8 C9 122.46(14) . . ?
C10 C8 C9 129.78(14) . . ?
C8 C10 C11 105.63(13) . . ?
C8 C10 H10 127.2 . . ?
C11 C10 H10 127.2 . . ?
C12 C17 C16 119.89(18) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C12 C13 118.60(15) . . ?
C17 C12 C11 121.46(16) . . ?
C13 C12 C11 119.94(14) . . ?
C14 C13 C12 121.07(16) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C16 C17 120.91(18) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C13 C14 C15 120.00(19) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.51(18) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N7 C41 C40 106.68(14) . . ?
N7 C41 C42 122.12(14) . . ?
C40 C41 C42 131.20(14) . . ?
N4 C31 C30 109.64(14) . . ?
N4 C31 C32 122.79(14) . . ?
C30 C31 C32 127.54(14) . . ?
C47 C42 C43 118.37(15) . . ?
C47 C42 C41 121.92(14) . . ?
C43 C42 C41 119.72(15) . . ?
N8 C38 C40 109.98(14) . . ?
N8 C38 C39 122.05(14) . . ?
C40 C38 C39 127.97(14) . . ?
C33 C32 C37 118.80(15) . . ?
C33 C32 C31 121.88(14) . . ?
C37 C32 C31 119.32(15) . . ?
C23 C22 C27 118.54(15) . . ?
C23 C22 C21 119.30(14) . . ?
C27 C22 C21 122.03(14) . . ?
N5 C18 C20 107.61(14) . . ?
N5 C18 C19 124.14(14) . . ?
C20 C18 C19 128.25(14) . . ?
N3 C28 C30 107.63(14) . . ?
N3 C28 C29 123.09(14) . . ?
C30 C28 C29 129.27(14) . . ?
C41 C40 C38 105.92(14) . . ?
C41 C40 H40 127.0 . . ?
C38 C40 H40 127.0 . . ?
C28 C30 C31 106.22(13) . . ?
C28 C30 H30 126.9 . . ?
C31 C30 H30 126.9 . . ?
N6 C21 C20 109.97(14) . . ?
N6 C21 C22 123.86(14) . . ?
C20 C21 C22 126.10(14) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C18 C20 C21 106.02(13) . . ?
C18 C20 H20 127.0 . . ?
C21 C20 H20 127.0 . . ?
C24 C23 C22 120.83(16) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C44 C43 C42 120.75(17) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C26 C25 120.20(16) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C22 120.57(16) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C46 C47 C42 120.53(15) . . ?
C46 C47 H47 119.7 . . ?
C42 C47 H47 119.7 . . ?
C23 C24 C25 120.18(16) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.67(16) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C36 C37 C32 120.07(17) . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C34 C33 C32 120.27(16) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C36 C37 120.47(17) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C43 C44 C45 120.41(16) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 119.44(17) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C33 C34 C35 120.38(18) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C47 C46 C45 120.50(17) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C36 C35 C34 120.00(17) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
N5 B1 N3 110.03(13) . . ?
N5 B1 N1 109.59(12) . . ?
N3 B1 N1 108.61(12) . . ?
N5 B1 H1 109.5 . . ?
N3 B1 H1 109.5 . . ?
N1 B1 H1 109.5 . . ?

_refine_diff_density_max         0.667
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.115

_shelxl_version_number           2013-4

