# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_1518_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1825153'
_audit_update_record             
;
2018-02-21 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H31 B Fe N2 Si'
_chemical_formula_sum            'C19 H31 B Fe N2 Si'
_chemical_formula_weight         382.21

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'
Si Si 0.0817 0.0704 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.3615(4)
_cell_length_b                   19.7152(13)
_cell_length_c                   15.9518(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.707(2)
_cell_angle_gamma                90
_cell_volume                     1993.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      28.78

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.819
_shelx_estimated_absorpt_T_min   0.709
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6795
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27888
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.292
_diffrn_reflns_theta_max         28.896
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5192
_reflns_number_gt                4361
_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. 

 Reflections (0 2 1; 0 1 1; 0 1 2; 0 0 2; 0 2 0) were omitted 
 from the final refinement, due to the possible effects of the 
 Beamstop. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0484P)²+0.9702P] 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         5192
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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_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 0.21687(4) 0.58282(2) 0.40693(2) 0.01985(9) Uani 1 1 d . . . . .
Si1 Si 0.37231(9) 0.77171(3) 0.26355(3) 0.02529(13) Uani 1 1 d . . . . .
N1 N 0.3371(2) 0.68383(7) 0.28451(9) 0.0221(3) Uani 1 1 d . . . . .
N2 N 0.4240(3) 0.60963(8) 0.15873(10) 0.0249(3) Uani 1 1 d . . . . .
C1 C 0.2681(3) 0.67551(8) 0.36862(11) 0.0209(3) Uani 1 1 d . . . . .
C2 C 0.0538(3) 0.67030(10) 0.38957(13) 0.0300(4) Uani 1 1 d . . . . .
H2 H -0.074760 0.677254 0.350089 0.036 Uiso 1 1 calc R U . . .
C3 C 0.0564(4) 0.65072(11) 0.47628(14) 0.0353(5) Uani 1 1 d . . . . .
H3 H -0.070191 0.640262 0.507263 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2695(4) 0.64633(10) 0.50959(12) 0.0333(5) Uani 1 1 d . . . . .
H4 H 0.319403 0.632122 0.568039 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4004(3) 0.66287(9) 0.44402(12) 0.0269(4) Uani 1 1 d . . . . .
H5 H 0.558090 0.663426 0.449190 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2951(3) 0.55377(9) 0.29501(11) 0.0231(4) Uani 1 1 d . . . . .
C7 C 0.4309(3) 0.52107(9) 0.36010(12) 0.0268(4) Uani 1 1 d . . . . .
H7 H 0.587386 0.526705 0.368657 0.032 Uiso 1 1 calc R U . . .
C8 C 0.3054(4) 0.48195(10) 0.41258(13) 0.0313(4) Uani 1 1 d . . . . .
H8 H 0.358123 0.456617 0.464416 0.038 Uiso 1 1 calc R U . . .
C9 C 0.0909(4) 0.48811(10) 0.38029(13) 0.0334(5) Uani 1 1 d . . . . .
H9 H -0.033670 0.467741 0.405306 0.040 Uiso 1 1 calc R U . . .
C10 C 0.0844(3) 0.53064(10) 0.30769(12) 0.0291(4) Uani 1 1 d . . . . .
H10 H -0.046484 0.544238 0.272747 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6543(4) 0.79383(12) 0.25410(17) 0.0438(6) Uani 1 1 d . . . . .
H11A H 0.736311 0.784622 0.307596 0.066 Uiso 1 1 calc R U . . .
H11B H 0.665473 0.842046 0.240201 0.066 Uiso 1 1 calc R U . . .
H11C H 0.709343 0.766448 0.209526 0.066 Uiso 1 1 calc R U . . .
C12 C 0.2033(4) 0.80191(12) 0.16985(15) 0.0387(5) Uani 1 1 d . . . . .
H12A H 0.258147 0.784139 0.118569 0.058 Uiso 1 1 calc R U . . .
H12B H 0.204436 0.851598 0.168363 0.058 Uiso 1 1 calc R U . . .
H12C H 0.058500 0.785844 0.173385 0.058 Uiso 1 1 calc R U . . .
C13 C 0.2899(5) 0.82139(11) 0.35453(17) 0.0532(7) Uani 1 1 d . . . . .
H13A H 0.143385 0.810385 0.363801 0.080 Uiso 1 1 calc R U . . .
H13B H 0.301564 0.869962 0.342700 0.080 Uiso 1 1 calc R U . . .
H13C H 0.381397 0.809977 0.404992 0.080 Uiso 1 1 calc R U . . .
C14 C 0.4242(3) 0.54317(10) 0.11534(13) 0.0292(4) Uani 1 1 d . . . . .
H14 H 0.480744 0.552513 0.059813 0.035 Uiso 1 1 calc R U . . .
C15 C 0.2034(4) 0.51496(11) 0.09437(14) 0.0370(5) Uani 1 1 d . . . . .
H15A H 0.144662 0.500021 0.146185 0.056 Uiso 1 1 calc R U . . .
H15B H 0.210291 0.476358 0.055980 0.056 Uiso 1 1 calc R U . . .
H15C H 0.113142 0.550336 0.067431 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5724(4) 0.49037(12) 0.15777(15) 0.0394(5) Uani 1 1 d . . . . .
H16A H 0.713683 0.509915 0.168432 0.059 Uiso 1 1 calc R U . . .
H16B H 0.578996 0.450764 0.120960 0.059 Uiso 1 1 calc R U . . .
H16C H 0.519651 0.476501 0.211195 0.059 Uiso 1 1 calc R U . . .
C17 C 0.4944(4) 0.66601(10) 0.10681(12) 0.0312(4) Uani 1 1 d . . . . .
H17 H 0.480219 0.708354 0.140408 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3543(5) 0.67556(12) 0.02489(14) 0.0445(6) Uani 1 1 d . . . . .
H18A H 0.369082 0.636214 -0.011704 0.067 Uiso 1 1 calc R U . . .
H18B H 0.397372 0.716672 -0.003699 0.067 Uiso 1 1 calc R U . . .
H18C H 0.206818 0.679913 0.037654 0.067 Uiso 1 1 calc R U . . .
C19 C 0.7279(4) 0.65998(13) 0.09128(17) 0.0468(6) Uani 1 1 d . . . . .
H19A H 0.811230 0.652348 0.144890 0.070 Uiso 1 1 calc R U . . .
H19B H 0.774589 0.701959 0.065633 0.070 Uiso 1 1 calc R U . . .
H19C H 0.747433 0.621783 0.053388 0.070 Uiso 1 1 calc R U . . .
B1 B 0.3570(3) 0.61872(10) 0.24068(13) 0.0213(4) Uani 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 C1 1.9625(17) . ?
Fe1 C6 1.9770(18) . ?
Fe1 C10 2.0138(19) . ?
Fe1 C7 2.0151(19) . ?
Fe1 C2 2.0197(19) . ?
Fe1 C5 2.0223(19) . ?
Fe1 C3 2.060(2) . ?
Fe1 C9 2.062(2) . ?
Fe1 C4 2.067(2) . ?
Fe1 C8 2.0670(19) . ?
Si1 N1 1.7823(16) . ?
Si1 C13 1.862(2) . ?
Si1 C11 1.864(2) . ?
Si1 C12 1.866(2) . ?
N1 C1 1.455(2) . ?
N1 B1 1.472(2) . ?
N2 B1 1.419(2) . ?
N2 C17 1.477(2) . ?
N2 C14 1.482(2) . ?
C1 C5 1.432(3) . ?
C1 C2 1.433(3) . ?
C2 C3 1.435(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.418(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.427(3) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C10 1.445(3) . ?
C6 C7 1.447(3) . ?
C6 B1 1.613(3) . ?
C7 C8 1.429(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.424(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.428(3) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.522(3) . ?
C14 C16 1.525(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.531(3) . ?
C17 C18 1.532(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
C1 Fe1 C6 85.88(7) . . ?
C1 Fe1 C10 107.48(8) . . ?
C6 Fe1 C10 42.45(8) . . ?
C1 Fe1 C7 108.22(8) . . ?
C6 Fe1 C7 42.48(7) . . ?
C10 Fe1 C7 69.62(8) . . ?
C1 Fe1 C2 42.16(8) . . ?
C6 Fe1 C2 106.73(8) . . ?
C10 Fe1 C2 98.71(9) . . ?
C7 Fe1 C2 145.08(8) . . ?
C1 Fe1 C5 42.09(7) . . ?
C6 Fe1 C5 107.96(8) . . ?
C10 Fe1 C5 145.37(8) . . ?
C7 Fe1 C5 100.87(8) . . ?
C2 Fe1 C5 69.60(9) . . ?
C1 Fe1 C3 70.39(8) . . ?
C6 Fe1 C3 147.75(8) . . ?
C10 Fe1 C3 124.08(10) . . ?
C7 Fe1 C3 166.26(9) . . ?
C2 Fe1 C3 41.17(8) . . ?
C5 Fe1 C3 68.62(9) . . ?
C1 Fe1 C9 148.27(8) . . ?
C6 Fe1 C9 70.97(8) . . ?
C10 Fe1 C9 40.98(8) . . ?
C7 Fe1 C9 68.87(9) . . ?
C2 Fe1 C9 123.94(9) . . ?
C5 Fe1 C9 166.41(9) . . ?
C3 Fe1 C9 119.84(9) . . ?
C1 Fe1 C4 70.27(8) . . ?
C6 Fe1 C4 148.73(8) . . ?
C10 Fe1 C4 164.25(9) . . ?
C7 Fe1 C4 126.11(9) . . ?
C2 Fe1 C4 68.86(9) . . ?
C5 Fe1 C4 40.84(8) . . ?
C3 Fe1 C4 40.18(9) . . ?
C9 Fe1 C4 138.30(8) . . ?
C1 Fe1 C8 149.09(8) . . ?
C6 Fe1 C8 70.90(8) . . ?
C10 Fe1 C8 68.75(8) . . ?
C7 Fe1 C8 40.96(8) . . ?
C2 Fe1 C8 164.27(9) . . ?
C5 Fe1 C8 126.11(8) . . ?
C3 Fe1 C8 138.33(8) . . ?
C9 Fe1 C8 40.34(9) . . ?
C4 Fe1 C8 121.50(8) . . ?
N1 Si1 C13 108.51(9) . . ?
N1 Si1 C11 112.28(10) . . ?
C13 Si1 C11 105.93(13) . . ?
N1 Si1 C12 112.80(9) . . ?
C13 Si1 C12 106.03(13) . . ?
C11 Si1 C12 110.84(11) . . ?
C1 N1 B1 112.58(14) . . ?
C1 N1 Si1 109.55(11) . . ?
B1 N1 Si1 137.86(13) . . ?
B1 N2 C17 123.30(16) . . ?
B1 N2 C14 123.62(16) . . ?
C17 N2 C14 113.05(15) . . ?
C5 C1 C2 107.24(16) . . ?
C5 C1 N1 126.37(17) . . ?
C2 C1 N1 126.00(16) . . ?
C5 C1 Fe1 71.19(10) . . ?
C2 C1 Fe1 71.06(10) . . ?
N1 C1 Fe1 117.54(12) . . ?
C1 C2 C3 107.96(18) . . ?
C1 C2 Fe1 66.79(10) . . ?
C3 C2 Fe1 70.92(11) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
Fe1 C2 H2 126.0 . . ?
C4 C3 C2 108.20(18) . . ?
C4 C3 Fe1 70.17(11) . . ?
C2 C3 Fe1 67.91(11) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 125.9 . . ?
C3 C4 C5 108.00(18) . . ?
C3 C4 Fe1 69.65(12) . . ?
C5 C4 Fe1 67.91(11) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 126.0 . . ?
C4 C5 C1 108.49(18) . . ?
C4 C5 Fe1 71.25(11) . . ?
C1 C5 Fe1 66.72(10) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe1 C5 H5 125.7 . . ?
C10 C6 C7 105.36(16) . . ?
C10 C6 B1 126.57(16) . . ?
C7 C6 B1 125.56(17) . . ?
C10 C6 Fe1 70.14(11) . . ?
C7 C6 Fe1 70.16(11) . . ?
B1 C6 Fe1 110.24(12) . . ?
C8 C7 C6 109.36(18) . . ?
C8 C7 Fe1 71.47(11) . . ?
C6 C7 Fe1 67.35(10) . . ?
C8 C7 H7 125.3 . . ?
C6 C7 H7 125.3 . . ?
Fe1 C7 H7 125.3 . . ?
C9 C8 C7 107.87(17) . . ?
C9 C8 Fe1 69.66(11) . . ?
C7 C8 Fe1 67.57(10) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 126.0 . . ?
C8 C9 C10 107.84(18) . . ?
C8 C9 Fe1 70.00(11) . . ?
C10 C9 Fe1 67.68(11) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
C9 C10 C6 109.49(17) . . ?
C9 C10 Fe1 71.34(11) . . ?
C6 C10 Fe1 67.42(10) . . ?
C9 C10 H10 125.2 . . ?
C6 C10 H10 125.2 . . ?
Fe1 C10 H10 125.2 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 112.91(16) . . ?
N2 C14 C16 114.87(16) . . ?
C15 C14 C16 111.95(18) . . ?
N2 C14 H14 105.4 . . ?
C15 C14 H14 105.4 . . ?
C16 C14 H14 105.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C19 112.03(19) . . ?
N2 C17 C18 112.88(18) . . ?
C19 C17 C18 112.08(19) . . ?
N2 C17 H17 106.4 . . ?
C19 C17 H17 106.4 . . ?
C18 C17 H17 106.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 B1 N1 126.27(17) . . ?
N2 B1 C6 119.98(16) . . ?
N1 B1 C6 113.74(15) . . ?

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
C13 Si1 N1 C1 -3.83(17) . . . . ?
C11 Si1 N1 C1 112.90(15) . . . . ?
C12 Si1 N1 C1 -120.99(14) . . . . ?
C13 Si1 N1 B1 175.6(2) . . . . ?
C11 Si1 N1 B1 -67.6(2) . . . . ?
C12 Si1 N1 B1 58.5(2) . . . . ?
B1 N1 C1 C5 86.3(2) . . . . ?
Si1 N1 C1 C5 -94.09(18) . . . . ?
B1 N1 C1 C2 -85.6(2) . . . . ?
Si1 N1 C1 C2 94.01(19) . . . . ?
B1 N1 C1 Fe1 0.2(2) . . . . ?
Si1 N1 C1 Fe1 179.78(9) . . . . ?
C5 C1 C2 C3 -3.3(2) . . . . ?
N1 C1 C2 C3 169.93(17) . . . . ?
Fe1 C1 C2 C3 59.14(14) . . . . ?
C5 C1 C2 Fe1 -62.39(12) . . . . ?
N1 C1 C2 Fe1 110.79(17) . . . . ?
C1 C2 C3 C4 2.1(2) . . . . ?
Fe1 C2 C3 C4 58.74(14) . . . . ?
C1 C2 C3 Fe1 -56.59(13) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
Fe1 C3 C4 C5 57.16(14) . . . . ?
C2 C3 C4 Fe1 -57.35(14) . . . . ?
C3 C4 C5 C1 -1.9(2) . . . . ?
Fe1 C4 C5 C1 56.39(12) . . . . ?
C3 C4 C5 Fe1 -58.24(14) . . . . ?
C2 C1 C5 C4 3.2(2) . . . . ?
N1 C1 C5 C4 -169.99(17) . . . . ?
Fe1 C1 C5 C4 -59.15(13) . . . . ?
C2 C1 C5 Fe1 62.30(13) . . . . ?
N1 C1 C5 Fe1 -110.84(17) . . . . ?
C10 C6 C7 C8 -2.5(2) . . . . ?
B1 C6 C7 C8 160.42(17) . . . . ?
Fe1 C6 C7 C8 59.23(13) . . . . ?
C10 C6 C7 Fe1 -61.73(13) . . . . ?
B1 C6 C7 Fe1 101.19(17) . . . . ?
C6 C7 C8 C9 1.4(2) . . . . ?
Fe1 C7 C8 C9 58.12(14) . . . . ?
C6 C7 C8 Fe1 -56.75(13) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
Fe1 C8 C9 C10 57.20(14) . . . . ?
C7 C8 C9 Fe1 -56.83(14) . . . . ?
C8 C9 C10 C6 -2.0(2) . . . . ?
Fe1 C9 C10 C6 56.66(13) . . . . ?
C8 C9 C10 Fe1 -58.63(14) . . . . ?
C7 C6 C10 C9 2.7(2) . . . . ?
B1 C6 C10 C9 -159.96(18) . . . . ?
Fe1 C6 C10 C9 -59.01(15) . . . . ?
C7 C6 C10 Fe1 61.74(12) . . . . ?
B1 C6 C10 Fe1 -100.95(17) . . . . ?
B1 N2 C14 C15 66.3(2) . . . . ?
C17 N2 C14 C15 -111.9(2) . . . . ?
B1 N2 C14 C16 -63.7(3) . . . . ?
C17 N2 C14 C16 118.1(2) . . . . ?
B1 N2 C17 C19 114.5(2) . . . . ?
C14 N2 C17 C19 -67.3(2) . . . . ?
B1 N2 C17 C18 -117.8(2) . . . . ?
C14 N2 C17 C18 60.4(2) . . . . ?
C17 N2 B1 N1 3.1(3) . . . . ?
C14 N2 B1 N1 -174.87(17) . . . . ?
C17 N2 B1 C6 -176.57(17) . . . . ?
C14 N2 B1 C6 5.4(3) . . . . ?
C1 N1 B1 N2 -178.90(17) . . . . ?
Si1 N1 B1 N2 1.6(3) . . . . ?
C1 N1 B1 C6 0.8(2) . . . . ?
Si1 N1 B1 C6 -178.66(14) . . . . ?
C10 C6 B1 N2 -101.9(2) . . . . ?
C7 C6 B1 N2 98.8(2) . . . . ?
Fe1 C6 B1 N2 178.34(14) . . . . ?
C10 C6 B1 N1 78.4(2) . . . . ?
C7 C6 B1 N1 -81.0(2) . . . . ?
Fe1 C6 B1 N1 -1.39(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C17 H17 N1 1.00 2.59 3.102(2) 112.0 .

_refine_diff_density_max         0.966
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.070


_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_1553_0m
_database_code_depnum_ccdc_archive 'CCDC 1825155'
_audit_update_record             
;
2018-02-21 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H46 B Fe N Si3'
_chemical_formula_sum            'C25 H46 B Fe N Si3'
_chemical_formula_weight         511.56

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'
Si Si 0.0817 0.0704 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.4880(7)
_cell_length_b                   9.3747(4)
_cell_length_c                   18.1053(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.939(2)
_cell_angle_gamma                90
_cell_volume                     2783.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7586
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      29.05

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.684
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28647
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.449
_diffrn_reflns_theta_max         29.136
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7484
_reflns_number_gt                5799
_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. 

 Reflections (1 0 0 and 0 0 2) were omitted from the final
 refinement due to the possible effect of the Beamstop. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0436P)²+0.4255P] 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         7484
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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_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 0.46041(2) 0.31800(3) 0.36574(2) 0.02061(8) Uani 1 1 d . . . . .
Si1 Si 0.12205(3) 0.25310(5) 0.34768(2) 0.02047(11) Uani 1 1 d . . . . .
Si2 Si 0.21058(3) 0.20201(5) 0.50459(2) 0.02217(12) Uani 1 1 d . . . . .
Si3 Si 0.17377(3) 0.51710(5) 0.46514(2) 0.01994(11) Uani 1 1 d . . . . .
N1 N 0.30202(8) 0.44520(14) 0.32946(7) 0.0153(3) Uani 1 1 d . . . . .
B1 B 0.28616(12) 0.35495(19) 0.39044(9) 0.0161(4) Uani 1 1 d . . . . .
C1 C 0.38425(10) 0.44459(17) 0.30843(8) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.45124(10) 0.52732(19) 0.34218(9) 0.0232(4) Uani 1 1 d . . . . .
H2 H 0.4478 0.6063 0.3789 0.028 Uiso 1 1 calc R U . . .
C3 C 0.52376(11) 0.4748(2) 0.31514(10) 0.0311(4) Uani 1 1 d . . . . .
H3 H 0.5806 0.5075 0.3314 0.037 Uiso 1 1 calc R U . . .
C4 C 0.50168(12) 0.3637(2) 0.26380(10) 0.0325(5) Uani 1 1 d . . . . .
H4 H 0.5404 0.3041 0.2380 0.039 Uiso 1 1 calc R U . . .
C5 C 0.41564(11) 0.34589(19) 0.25850(9) 0.0245(4) Uani 1 1 d . . . . .
H5 H 0.3831 0.2749 0.2266 0.029 Uiso 1 1 calc R U . . .
C6 C 0.36734(10) 0.26998(18) 0.42259(9) 0.0197(3) Uani 1 1 d . . . . .
C7 C 0.39725(11) 0.14328(19) 0.38931(10) 0.0276(4) Uani 1 1 d . . . . .
H7 H 0.3649 0.0822 0.3518 0.033 Uiso 1 1 calc R U . . .
C8 C 0.48073(12) 0.1210(2) 0.41588(11) 0.0355(5) Uani 1 1 d . . . . .
H8 H 0.5169 0.0439 0.3997 0.043 Uiso 1 1 calc R U . . .
C9 C 0.50405(12) 0.2316(2) 0.46744(10) 0.0331(5) Uani 1 1 d . . . . .
H9 H 0.5598 0.2464 0.4938 0.040 Uiso 1 1 calc R U . . .
C10 C 0.43502(11) 0.3218(2) 0.47222(9) 0.0255(4) Uani 1 1 d . . . . .
H10 H 0.4343 0.4092 0.5038 0.031 Uiso 1 1 calc R U . . .
C11 C 0.24102(10) 0.51321(17) 0.27551(8) 0.0184(3) Uani 1 1 d . . . . .
H11A H 0.1902 0.5234 0.2998 0.022 Uiso 1 1 calc R U . . .
H11B H 0.2291 0.4457 0.2337 0.022 Uiso 1 1 calc R U . . .
C12 C 0.25923(10) 0.65989(18) 0.24176(9) 0.0209(4) Uani 1 1 d . . . . .
C13 C 0.17773(12) 0.7119(2) 0.20161(12) 0.0370(5) Uani 1 1 d . . . . .
H13A H 0.1863 0.8024 0.1764 0.055 Uiso 1 1 calc R U . . .
H13B H 0.1383 0.7259 0.2379 0.055 Uiso 1 1 calc R U . . .
H13C H 0.1568 0.6405 0.1649 0.055 Uiso 1 1 calc R U . . .
C14 C 0.28899(11) 0.76947(18) 0.30123(10) 0.0260(4) Uani 1 1 d . . . . .
H14A H 0.3408 0.7375 0.3273 0.039 Uiso 1 1 calc R U . . .
H14B H 0.2484 0.7792 0.3368 0.039 Uiso 1 1 calc R U . . .
H14C H 0.2968 0.8619 0.2776 0.039 Uiso 1 1 calc R U . . .
C15 C 0.32001(12) 0.6491(2) 0.18315(9) 0.0282(4) Uani 1 1 d . . . . .
H15A H 0.3246 0.7421 0.1592 0.042 Uiso 1 1 calc R U . . .
H15B H 0.3007 0.5780 0.1457 0.042 Uiso 1 1 calc R U . . .
H15C H 0.3735 0.6204 0.2072 0.042 Uiso 1 1 calc R U . . .
C16 C 0.19866(10) 0.33574(16) 0.42300(8) 0.0158(3) Uani 1 1 d . . . . .
C17 C 0.05045(12) 0.1166(2) 0.38105(11) 0.0371(5) Uani 1 1 d . . . . .
H17A H 0.0186 0.0728 0.3383 0.056 Uiso 1 1 calc R U . . .
H17B H 0.0135 0.1630 0.4127 0.056 Uiso 1 1 calc R U . . .
H17C H 0.0820 0.0428 0.4096 0.056 Uiso 1 1 calc R U . . .
C18 C 0.04735(11) 0.3753(2) 0.29291(11) 0.0328(4) Uani 1 1 d . . . . .
H18A H 0.0769 0.4548 0.2729 0.049 Uiso 1 1 calc R U . . .
H18B H 0.0084 0.4125 0.3254 0.049 Uiso 1 1 calc R U . . .
H18C H 0.0180 0.3220 0.2519 0.049 Uiso 1 1 calc R U . . .
C19 C 0.17939(12) 0.1534(2) 0.27940(10) 0.0299(4) Uani 1 1 d . . . . .
H19A H 0.1406 0.1111 0.2409 0.045 Uiso 1 1 calc R U . . .
H19B H 0.2120 0.0777 0.3053 0.045 Uiso 1 1 calc R U . . .
H19C H 0.2155 0.2194 0.2564 0.045 Uiso 1 1 calc R U . . .
C20 C 0.11370(13) 0.1674(2) 0.55031(10) 0.0374(5) Uani 1 1 d . . . . .
H20A H 0.1005 0.0655 0.5473 0.056 Uiso 1 1 calc R U . . .
H20B H 0.0687 0.2223 0.5247 0.056 Uiso 1 1 calc R U . . .
H20C H 0.1220 0.1965 0.6025 0.056 Uiso 1 1 calc R U . . .
C21 C 0.24499(13) 0.02031(19) 0.47655(11) 0.0344(5) Uani 1 1 d . . . . .
H21A H 0.3046 0.0186 0.4786 0.052 Uiso 1 1 calc R U . . .
H21B H 0.2213 -0.0007 0.4258 0.052 Uiso 1 1 calc R U . . .
H21C H 0.2269 -0.0516 0.5106 0.052 Uiso 1 1 calc R U . . .
C22 C 0.28606(12) 0.2599(2) 0.58416(9) 0.0311(4) Uani 1 1 d . . . . .
H22A H 0.2864 0.1905 0.6247 0.047 Uiso 1 1 calc R U . . .
H22B H 0.2704 0.3538 0.6019 0.047 Uiso 1 1 calc R U . . .
H22C H 0.3406 0.2656 0.5674 0.047 Uiso 1 1 calc R U . . .
C23 C 0.10836(12) 0.6476(2) 0.40620(10) 0.0291(4) Uani 1 1 d . . . . .
H23A H 0.1029 0.7360 0.4342 0.044 Uiso 1 1 calc R U . . .
H23B H 0.0543 0.6060 0.3929 0.044 Uiso 1 1 calc R U . . .
H23C H 0.1339 0.6685 0.3609 0.044 Uiso 1 1 calc R U . . .
C24 C 0.11530(12) 0.5076(2) 0.54890(10) 0.0326(5) Uani 1 1 d . . . . .
H24A H 0.1476 0.4562 0.5889 0.049 Uiso 1 1 calc R U . . .
H24B H 0.0637 0.4572 0.5359 0.049 Uiso 1 1 calc R U . . .
H24C H 0.1041 0.6044 0.5656 0.049 Uiso 1 1 calc R U . . .
C25 C 0.27185(11) 0.61087(19) 0.49647(10) 0.0283(4) Uani 1 1 d . . . . .
H25A H 0.3003 0.6346 0.4532 0.042 Uiso 1 1 calc R U . . .
H25B H 0.3064 0.5484 0.5298 0.042 Uiso 1 1 calc R U . . .
H25C H 0.2601 0.6986 0.5228 0.042 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 C1 1.9474(16) . ?
Fe1 C6 1.9859(16) . ?
Fe1 C7 2.0103(19) . ?
Fe1 C2 2.0105(18) . ?
Fe1 C10 2.0149(17) . ?
Fe1 C5 2.0215(17) . ?
Fe1 C8 2.0698(19) . ?
Fe1 C9 2.0710(18) . ?
Fe1 C3 2.0713(18) . ?
Fe1 C4 2.0769(17) . ?
Si1 C19 1.8811(18) . ?
Si1 C17 1.8828(19) . ?
Si1 C18 1.8865(19) . ?
Si1 C16 1.9233(16) . ?
Si2 C21 1.8816(19) . ?
Si2 C22 1.8837(18) . ?
Si2 C20 1.9014(19) . ?
Si2 C16 1.9319(15) . ?
Si3 C25 1.8762(18) . ?
Si3 C24 1.8814(17) . ?
Si3 C23 1.8867(19) . ?
Si3 C16 1.9250(16) . ?
N1 B1 1.436(2) . ?
N1 C1 1.446(2) . ?
N1 C11 1.473(2) . ?
B1 C6 1.614(2) . ?
B1 C16 1.624(2) . ?
C1 C5 1.428(2) . ?
C1 C2 1.434(2) . ?
C2 C3 1.426(2) . ?
C2 H2 1.0000 . ?
C3 C4 1.418(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.422(3) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.442(2) . ?
C6 C10 1.443(2) . ?
C7 C8 1.426(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.421(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.428(3) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C12 1.547(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C14 1.532(2) . ?
C12 C15 1.536(2) . ?
C12 C13 1.539(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C1 Fe1 C6 85.64(7) . . ?
C1 Fe1 C7 106.86(7) . . ?
C6 Fe1 C7 42.29(7) . . ?
C1 Fe1 C2 42.43(7) . . ?
C6 Fe1 C2 106.62(7) . . ?
C7 Fe1 C2 144.20(7) . . ?
C1 Fe1 C10 108.22(7) . . ?
C6 Fe1 C10 42.26(7) . . ?
C7 Fe1 C10 69.38(8) . . ?
C2 Fe1 C10 99.63(7) . . ?
C1 Fe1 C5 42.11(6) . . ?
C6 Fe1 C5 107.59(7) . . ?
C7 Fe1 C5 99.41(8) . . ?
C2 Fe1 C5 70.00(7) . . ?
C10 Fe1 C5 145.61(7) . . ?
C1 Fe1 C8 147.53(8) . . ?
C6 Fe1 C8 70.68(7) . . ?
C7 Fe1 C8 40.87(7) . . ?
C2 Fe1 C8 165.73(8) . . ?
C10 Fe1 C8 68.68(8) . . ?
C5 Fe1 C8 124.27(8) . . ?
C1 Fe1 C9 149.04(7) . . ?
C6 Fe1 C9 70.52(7) . . ?
C7 Fe1 C9 68.45(8) . . ?
C2 Fe1 C9 125.58(8) . . ?
C10 Fe1 C9 40.87(7) . . ?
C5 Fe1 C9 164.41(8) . . ?
C8 Fe1 C9 40.15(8) . . ?
C1 Fe1 C3 70.04(7) . . ?
C6 Fe1 C3 147.38(7) . . ?
C7 Fe1 C3 165.53(8) . . ?
C2 Fe1 C3 40.85(7) . . ?
C10 Fe1 C3 125.09(8) . . ?
C5 Fe1 C3 68.54(8) . . ?
C8 Fe1 C3 139.57(8) . . ?
C9 Fe1 C3 121.74(8) . . ?
C1 Fe1 C4 69.70(7) . . ?
C6 Fe1 C4 148.12(7) . . ?
C7 Fe1 C4 125.55(8) . . ?
C2 Fe1 C4 68.55(7) . . ?
C10 Fe1 C4 165.07(8) . . ?
C5 Fe1 C4 40.57(7) . . ?
C8 Fe1 C4 121.39(8) . . ?
C9 Fe1 C4 139.04(8) . . ?
C3 Fe1 C4 39.99(8) . . ?
C19 Si1 C17 104.32(9) . . ?
C19 Si1 C18 107.55(9) . . ?
C17 Si1 C18 100.63(9) . . ?
C19 Si1 C16 109.17(8) . . ?
C17 Si1 C16 115.71(8) . . ?
C18 Si1 C16 118.26(8) . . ?
C21 Si2 C22 105.87(9) . . ?
C21 Si2 C20 104.67(9) . . ?
C22 Si2 C20 103.57(9) . . ?
C21 Si2 C16 113.00(7) . . ?
C22 Si2 C16 113.87(8) . . ?
C20 Si2 C16 114.84(8) . . ?
C25 Si3 C24 106.02(8) . . ?
C25 Si3 C23 106.96(9) . . ?
C24 Si3 C23 100.14(9) . . ?
C25 Si3 C16 108.74(8) . . ?
C24 Si3 C16 115.19(8) . . ?
C23 Si3 C16 118.77(8) . . ?
B1 N1 C1 116.77(13) . . ?
B1 N1 C11 126.78(13) . . ?
C1 N1 C11 114.95(12) . . ?
N1 B1 C6 110.98(14) . . ?
N1 B1 C16 125.70(15) . . ?
C6 B1 C16 123.31(13) . . ?
C5 C1 C2 107.86(15) . . ?
C5 C1 N1 125.49(15) . . ?
C2 C1 N1 126.00(14) . . ?
C5 C1 Fe1 71.72(9) . . ?
C2 C1 Fe1 71.14(9) . . ?
N1 C1 Fe1 115.64(10) . . ?
C3 C2 C1 107.67(16) . . ?
C3 C2 Fe1 71.87(11) . . ?
C1 C2 Fe1 66.43(9) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe1 C2 H2 126.2 . . ?
C4 C3 C2 108.11(16) . . ?
C4 C3 Fe1 70.22(11) . . ?
C2 C3 Fe1 67.28(10) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 125.9 . . ?
C3 C4 C5 108.50(16) . . ?
C3 C4 Fe1 69.79(10) . . ?
C5 C4 Fe1 67.62(9) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Fe1 C4 H4 125.7 . . ?
C4 C5 C1 107.79(16) . . ?
C4 C5 Fe1 71.81(10) . . ?
C1 C5 Fe1 66.17(9) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 126.1 . . ?
C7 C6 C10 105.17(15) . . ?
C7 C6 B1 124.25(15) . . ?
C10 C6 B1 128.15(15) . . ?
C7 C6 Fe1 69.76(10) . . ?
C10 C6 Fe1 69.94(9) . . ?
B1 C6 Fe1 110.96(10) . . ?
C8 C7 C6 109.86(17) . . ?
C8 C7 Fe1 71.80(11) . . ?
C6 C7 Fe1 67.95(10) . . ?
C8 C7 H7 125.1 . . ?
C6 C7 H7 125.1 . . ?
Fe1 C7 H7 125.1 . . ?
C9 C8 C7 107.50(17) . . ?
C9 C8 Fe1 69.97(11) . . ?
C7 C8 Fe1 67.32(10) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
Fe1 C8 H8 126.2 . . ?
C8 C9 C10 107.99(17) . . ?
C8 C9 Fe1 69.88(11) . . ?
C10 C9 Fe1 67.45(10) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.0 . . ?
C9 C10 C6 109.45(17) . . ?
C9 C10 Fe1 71.68(10) . . ?
C6 C10 Fe1 67.79(9) . . ?
C9 C10 H10 125.3 . . ?
C6 C10 H10 125.3 . . ?
Fe1 C10 H10 125.3 . . ?
N1 C11 C12 119.99(14) . . ?
N1 C11 H11A 107.3 . . ?
C12 C11 H11A 107.3 . . ?
N1 C11 H11B 107.3 . . ?
C12 C11 H11B 107.3 . . ?
H11A C11 H11B 106.9 . . ?
C14 C12 C15 110.18(14) . . ?
C14 C12 C13 108.66(15) . . ?
C15 C12 C13 107.14(15) . . ?
C14 C12 C11 112.31(13) . . ?
C15 C12 C11 112.44(14) . . ?
C13 C12 C11 105.82(14) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
B1 C16 Si1 109.28(10) . . ?
B1 C16 Si3 106.24(10) . . ?
Si1 C16 Si3 119.04(8) . . ?
B1 C16 Si2 109.00(11) . . ?
Si1 C16 Si2 106.75(8) . . ?
Si3 C16 Si2 106.21(7) . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
C1 N1 B1 C6 -0.10(19) . . . . ?
C11 N1 B1 C6 165.11(14) . . . . ?
C1 N1 B1 C16 -178.88(14) . . . . ?
C11 N1 B1 C16 -13.7(2) . . . . ?
B1 N1 C1 C5 86.07(19) . . . . ?
C11 N1 C1 C5 -80.89(19) . . . . ?
B1 N1 C1 C2 -83.62(19) . . . . ?
C11 N1 C1 C2 109.41(17) . . . . ?
B1 N1 C1 Fe1 0.95(17) . . . . ?
C11 N1 C1 Fe1 -166.02(10) . . . . ?
C5 C1 C2 C3 -2.42(18) . . . . ?
N1 C1 C2 C3 168.78(15) . . . . ?
Fe1 C1 C2 C3 60.30(12) . . . . ?
C5 C1 C2 Fe1 -62.72(11) . . . . ?
N1 C1 C2 Fe1 108.48(15) . . . . ?
C1 C2 C3 C4 1.56(19) . . . . ?
Fe1 C2 C3 C4 58.47(13) . . . . ?
C1 C2 C3 Fe1 -56.91(11) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
Fe1 C3 C4 C5 56.57(13) . . . . ?
C2 C3 C4 Fe1 -56.67(12) . . . . ?
C3 C4 C5 C1 -1.4(2) . . . . ?
Fe1 C4 C5 C1 56.48(11) . . . . ?
C3 C4 C5 Fe1 -57.88(13) . . . . ?
C2 C1 C5 C4 2.36(19) . . . . ?
N1 C1 C5 C4 -168.90(15) . . . . ?
Fe1 C1 C5 C4 -59.99(12) . . . . ?
C2 C1 C5 Fe1 62.34(11) . . . . ?
N1 C1 C5 Fe1 -108.91(15) . . . . ?
N1 B1 C6 C7 -79.9(2) . . . . ?
C16 B1 C6 C7 98.87(19) . . . . ?
N1 B1 C6 C10 79.7(2) . . . . ?
C16 B1 C6 C10 -101.5(2) . . . . ?
N1 B1 C6 Fe1 -0.74(16) . . . . ?
C16 B1 C6 Fe1 178.07(11) . . . . ?
C10 C6 C7 C8 -1.70(19) . . . . ?
B1 C6 C7 C8 161.84(16) . . . . ?
Fe1 C6 C7 C8 59.70(13) . . . . ?
C10 C6 C7 Fe1 -61.40(11) . . . . ?
B1 C6 C7 Fe1 102.14(15) . . . . ?
C6 C7 C8 C9 1.2(2) . . . . ?
Fe1 C7 C8 C9 58.60(13) . . . . ?
C6 C7 C8 Fe1 -57.39(12) . . . . ?
C7 C8 C9 C10 -0.2(2) . . . . ?
Fe1 C8 C9 C10 56.75(12) . . . . ?
C7 C8 C9 Fe1 -56.96(13) . . . . ?
C8 C9 C10 C6 -0.9(2) . . . . ?
Fe1 C9 C10 C6 57.37(12) . . . . ?
C8 C9 C10 Fe1 -58.24(13) . . . . ?
C7 C6 C10 C9 1.56(19) . . . . ?
B1 C6 C10 C9 -161.11(16) . . . . ?
Fe1 C6 C10 C9 -59.72(12) . . . . ?
C7 C6 C10 Fe1 61.27(11) . . . . ?
B1 C6 C10 Fe1 -101.39(16) . . . . ?
B1 N1 C11 C12 147.70(15) . . . . ?
C1 N1 C11 C12 -46.86(19) . . . . ?
N1 C11 C12 C14 -50.2(2) . . . . ?
N1 C11 C12 C15 74.74(18) . . . . ?
N1 C11 C12 C13 -168.62(15) . . . . ?
N1 B1 C16 Si1 63.50(18) . . . . ?
C6 B1 C16 Si1 -115.13(14) . . . . ?
N1 B1 C16 Si3 -66.11(17) . . . . ?
C6 B1 C16 Si3 115.25(14) . . . . ?
N1 B1 C16 Si2 179.82(13) . . . . ?
C6 B1 C16 Si2 1.18(18) . . . . ?

_refine_diff_density_max         0.435
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.067


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexanes'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_1552b_0m
_database_code_depnum_ccdc_archive 'CCDC 1825154'
_audit_update_record             
;
2018-02-21 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H33 B Fe N2'
_chemical_formula_sum            'C21 H33 B Fe N2'
_chemical_formula_weight         380.15

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.2078(2)
_cell_length_b                   20.6010(7)
_cell_length_c                   15.7389(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.438(2)
_cell_angle_gamma                90
_cell_volume                     2006.76(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9845
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      29.57

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.757
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6948
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44868
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.596
_diffrn_reflns_theta_max         30.080
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5890
_reflns_number_gt                4638
_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. 
 
 The -N-CH2-C(CH3)3 group were found to be disordered with a 
 67%-33% occupancy. Reflections (0 2 0, 0 1 1) were omitted 
 from the final refinement due to possible effect of the Beamstop.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0387P)²+0.7654P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5890
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_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_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 0.78209(3) 0.58442(2) 0.58616(2) 0.01831(7) Uani 1 1 d . . . . .
N1 N 0.6973(5) 0.67817(18) 0.7152(2) 0.0197(6) Uani 0.670(3) 1 d . . P A 1
N1' N 0.6105(10) 0.6786(4) 0.7026(5) 0.0203(13) Uani 0.330(3) 1 d . . P A 2
N2 N 0.5754(2) 0.61058(6) 0.83872(7) 0.0214(3) Uani 1 1 d . . . . .
B1 B 0.6485(3) 0.61732(8) 0.75631(10) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.7262(3) 0.67242(7) 0.62475(9) 0.0268(3) Uani 1 1 d . . . . .
C2 C 0.9400(3) 0.66963(7) 0.59743(10) 0.0299(4) Uani 1 1 d . . . . .
H2 H 1.0766 0.6781 0.6337 0.036 Uiso 1 1 calc R U . . .
C3 C 0.9247(3) 0.65084(8) 0.51031(10) 0.0311(4) Uani 1 1 d . . . . .
H3 H 1.0492 0.6421 0.4753 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7042(3) 0.64389(8) 0.48273(10) 0.0312(4) Uani 1 1 d . . . . .
H4 H 0.6456 0.6294 0.4249 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5803(3) 0.65833(7) 0.55267(11) 0.0294(3) Uani 1 1 d . . . . .
H5 H 0.4191 0.6572 0.5519 0.035 Uiso 1 1 calc R U . . .
C6 C 0.7157(2) 0.55576(7) 0.70188(9) 0.0200(3) Uani 1 1 d . . . . .
C7 C 0.5791(3) 0.52178(7) 0.63825(9) 0.0229(3) Uani 1 1 d . . . . .
H7 H 0.4178 0.5243 0.6317 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7101(3) 0.48648(7) 0.58352(10) 0.0261(3) Uani 1 1 d . . . . .
H8 H 0.6569 0.4609 0.5321 0.031 Uiso 1 1 calc R U . . .
C9 C 0.9295(3) 0.49619(7) 0.61306(10) 0.0270(3) Uani 1 1 d . . . . .
H9 H 1.0583 0.4786 0.5863 0.032 Uiso 1 1 calc R U . . .
C10 C 0.9337(3) 0.53765(7) 0.68580(9) 0.0242(3) Uani 1 1 d . . . . .
H10 H 1.0674 0.5532 0.7192 0.029 Uiso 1 1 calc R U . . .
C11 C 0.7740(4) 0.73966(10) 0.75408(14) 0.0219(5) Uani 0.670(3) 1 d . . P A 1
H11A H 0.9248 0.7469 0.7400 0.026 Uiso 0.670(3) 1 calc R U P A 1
H11B H 0.7754 0.7355 0.8168 0.026 Uiso 0.670(3) 1 calc R U P A 1
C11' C 0.4776(7) 0.7374(2) 0.7097(3) 0.0197(10) Uani 0.330(3) 1 d . . P A 2
H11C H 0.3818 0.7437 0.6603 0.024 Uiso 0.330(3) 1 d R U P A 2
H11D H 0.3656 0.7359 0.7475 0.024 Uiso 0.330(3) 1 d R U P A 2
C12 C 0.6321(3) 0.80304(7) 0.72467(11) 0.0373(4) Uani 1 1 d . . . . .
C13 C 0.6864(4) 0.82271(9) 0.63560(11) 0.0438(5) Uani 1 1 d . . . . .
H13A H 0.6063 0.7951 0.5934 0.066 Uiso 1 1 calc R U . . .
H13B H 0.8419 0.8175 0.6307 0.066 Uiso 1 1 calc R U . . .
H13C H 0.6460 0.8682 0.6254 0.066 Uiso 1 1 calc R U . . .
C14 C 0.4108(5) 0.79817(15) 0.7360(2) 0.0508(9) Uani 0.670(3) 1 d . . P A 1
H14A H 0.3365 0.8372 0.7133 0.076 Uiso 0.670(3) 1 calc R U P A 1
H14B H 0.3902 0.7941 0.7969 0.076 Uiso 0.670(3) 1 calc R U P A 1
H14C H 0.3510 0.7599 0.7057 0.076 Uiso 0.670(3) 1 calc R U P A 1
C14' C 0.4152(10) 0.8525(3) 0.7429(4) 0.0428(15) Uani 0.330(3) 1 d . . P A 2
H14D H 0.3436 0.8360 0.7919 0.064 Uiso 0.330(3) 1 calc R U P A 2
H14E H 0.3125 0.8526 0.6924 0.064 Uiso 0.330(3) 1 calc R U P A 2
H14F H 0.4666 0.8968 0.7547 0.064 Uiso 0.330(3) 1 calc R U P A 2
C15 C 0.7497(6) 0.85642(13) 0.78427(18) 0.0449(8) Uani 0.670(3) 1 d . . P A 1
H15A H 0.6811 0.8987 0.7728 0.067 Uiso 0.670(3) 1 calc R U P A 1
H15B H 0.9024 0.8588 0.7728 0.067 Uiso 0.670(3) 1 calc R U P A 1
H15C H 0.7383 0.8447 0.8441 0.067 Uiso 0.670(3) 1 calc R U P A 1
C15' C 0.7721(10) 0.8039(3) 0.7922(4) 0.0423(15) Uani 0.330(3) 1 d . . P A 2
H15D H 0.8787 0.7693 0.7873 0.063 Uiso 0.330(3) 1 calc R U P A 2
H15E H 0.6957 0.7971 0.8437 0.063 Uiso 0.330(3) 1 calc R U P A 2
H15F H 0.8458 0.8460 0.7957 0.063 Uiso 0.330(3) 1 calc R U P A 2
C16 C 0.5751(2) 0.54812(7) 0.88633(9) 0.0237(3) Uani 1 1 d . . . . .
H16 H 0.5206 0.5585 0.9429 0.028 Uiso 1 1 calc R U . . .
C17 C 0.4212(3) 0.49736(8) 0.84579(11) 0.0321(4) Uani 1 1 d . . . . .
H17A H 0.2761 0.5160 0.8364 0.048 Uiso 1 1 calc R U . . .
H17B H 0.4168 0.4598 0.8838 0.048 Uiso 1 1 calc R U . . .
H17C H 0.4716 0.4836 0.7911 0.048 Uiso 1 1 calc R U . . .
C18 C 0.8010(3) 0.52041(9) 0.90525(11) 0.0343(4) Uani 1 1 d . . . . .
H18A H 0.8585 0.5065 0.8519 0.051 Uiso 1 1 calc R U . . .
H18B H 0.7946 0.4831 0.9437 0.051 Uiso 1 1 calc R U . . .
H18C H 0.8955 0.5538 0.9324 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4966(3) 0.66583(8) 0.88717(10) 0.0332(4) Uani 1 1 d . . . . .
H19 H 0.5059 0.7030 0.8520 0.040 Uiso 1 1 d R U . . .
C20 C 0.2586(3) 0.65857(11) 0.90408(13) 0.0518(6) Uani 1 1 d . . . . .
H20A H 0.1731 0.6499 0.8503 0.078 Uiso 1 1 calc R U . . .
H20B H 0.2078 0.6987 0.9293 0.078 Uiso 1 1 calc R U . . .
H20C H 0.2422 0.6224 0.9435 0.078 Uiso 1 1 calc R U . . .
C21 C 0.6371(4) 0.67966(10) 0.96850(12) 0.0497(5) Uani 1 1 d . . . . .
H21A H 0.6283 0.6431 1.0080 0.074 Uiso 1 1 calc R U . . .
H21B H 0.5864 0.7193 0.9951 0.074 Uiso 1 1 calc R U . . .
H21C H 0.7873 0.6855 0.9549 0.074 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 C1 1.9517(14) . ?
Fe1 C6 1.9880(13) . ?
Fe1 C10 2.0111(15) . ?
Fe1 C2 2.0118(15) . ?
Fe1 C5 2.0157(16) . ?
Fe1 C7 2.0210(14) . ?
Fe1 C3 2.0604(15) . ?
Fe1 C9 2.0640(15) . ?
Fe1 C4 2.0648(15) . ?
Fe1 C8 2.0662(15) . ?
N1 C1 1.453(4) . ?
N1 B1 1.453(4) . ?
N1 C11 1.470(4) . ?
N1' C1 1.473(7) . ?
N1' C11' 1.474(8) . ?
N1' B1 1.528(7) . ?
N2 B1 1.4137(19) . ?
N2 C19 1.4744(19) . ?
N2 C16 1.4891(19) . ?
B1 C6 1.603(2) . ?
C1 C5 1.426(2) . ?
C1 C2 1.428(2) . ?
C2 C3 1.421(2) . ?
C2 H2 1.0000 . ?
C3 C4 1.411(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.422(2) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.442(2) . ?
C6 C10 1.445(2) . ?
C7 C8 1.429(2) . ?
C7 H7 1.0000 . ?
C8 C9 1.419(2) . ?
C8 H8 1.0000 . ?
C9 C10 1.427(2) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C12 1.622(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11' C12 1.664(5) . ?
C11' H11C 0.9500 . ?
C11' H11D 0.9499 . ?
C12 C15' 1.320(6) . ?
C12 C14 1.403(4) . ?
C12 C13 1.522(2) . ?
C12 C15 1.586(3) . ?
C12 C14' 1.730(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16 C18 1.522(2) . ?
C16 C17 1.523(2) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.519(3) . ?
C19 C20 1.529(3) . ?
C19 H19 0.9499 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
C1 Fe1 C6 86.35(6) . . ?
C1 Fe1 C10 106.62(6) . . ?
C6 Fe1 C10 42.36(6) . . ?
C1 Fe1 C2 42.19(7) . . ?
C6 Fe1 C2 108.22(6) . . ?
C10 Fe1 C2 98.85(7) . . ?
C1 Fe1 C5 42.08(7) . . ?
C6 Fe1 C5 107.17(6) . . ?
C10 Fe1 C5 144.06(6) . . ?
C2 Fe1 C5 69.67(7) . . ?
C1 Fe1 C7 109.60(6) . . ?
C6 Fe1 C7 42.16(6) . . ?
C10 Fe1 C7 69.30(6) . . ?
C2 Fe1 C7 146.74(6) . . ?
C5 Fe1 C7 101.19(7) . . ?
C1 Fe1 C3 70.01(6) . . ?
C6 Fe1 C3 148.98(6) . . ?
C10 Fe1 C3 125.02(7) . . ?
C2 Fe1 C3 40.82(6) . . ?
C5 Fe1 C3 68.47(7) . . ?
C7 Fe1 C3 165.57(7) . . ?
C1 Fe1 C9 147.23(7) . . ?
C6 Fe1 C9 70.77(6) . . ?
C10 Fe1 C9 40.97(6) . . ?
C2 Fe1 C9 123.03(7) . . ?
C5 Fe1 C9 167.29(7) . . ?
C7 Fe1 C9 68.59(6) . . ?
C3 Fe1 C9 120.01(7) . . ?
C1 Fe1 C4 69.98(6) . . ?
C6 Fe1 C4 147.78(6) . . ?
C10 Fe1 C4 165.01(7) . . ?
C2 Fe1 C4 68.56(7) . . ?
C5 Fe1 C4 40.77(6) . . ?
C7 Fe1 C4 125.69(7) . . ?
C3 Fe1 C4 40.01(7) . . ?
C9 Fe1 C4 139.23(6) . . ?
C1 Fe1 C8 150.47(6) . . ?
C6 Fe1 C8 70.65(6) . . ?
C10 Fe1 C8 68.61(6) . . ?
C2 Fe1 C8 163.13(7) . . ?
C5 Fe1 C8 127.11(7) . . ?
C7 Fe1 C8 40.90(6) . . ?
C3 Fe1 C8 137.63(6) . . ?
C9 Fe1 C8 40.18(7) . . ?
C4 Fe1 C8 121.77(6) . . ?
C1 N1 B1 114.3(3) . . ?
C1 N1 C11 114.7(3) . . ?
B1 N1 C11 129.0(3) . . ?
C1 N1' C11' 116.5(5) . . ?
C1 N1' B1 108.9(4) . . ?
C11' N1' B1 134.5(5) . . ?
B1 N2 C19 122.80(12) . . ?
B1 N2 C16 124.02(12) . . ?
C19 N2 C16 113.16(11) . . ?
N2 B1 N1 125.87(19) . . ?
N2 B1 N1' 122.8(3) . . ?
N2 B1 C6 121.85(13) . . ?
N1 B1 C6 111.87(18) . . ?
N1' B1 C6 113.2(3) . . ?
C5 C1 C2 107.47(13) . . ?
C5 C1 N1 132.60(18) . . ?
C2 C1 N1 119.13(18) . . ?
C5 C1 N1' 111.0(3) . . ?
C2 C1 N1' 141.1(3) . . ?
C5 C1 Fe1 71.36(9) . . ?
C2 C1 Fe1 71.15(9) . . ?
N1 C1 Fe1 114.77(17) . . ?
N1' C1 Fe1 116.7(3) . . ?
C3 C2 C1 107.92(15) . . ?
C3 C2 Fe1 71.43(9) . . ?
C1 C2 Fe1 66.66(8) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 126.0 . . ?
C4 C3 C2 108.37(14) . . ?
C4 C3 Fe1 70.16(9) . . ?
C2 C3 Fe1 67.75(8) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 125.8 . . ?
C3 C4 C5 108.09(14) . . ?
C3 C4 Fe1 69.83(9) . . ?
C5 C4 Fe1 67.76(9) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 125.9 . . ?
C4 C5 C1 108.07(15) . . ?
C4 C5 Fe1 71.46(9) . . ?
C1 C5 Fe1 66.55(9) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 125.9 . . ?
C7 C6 C10 105.14(12) . . ?
C7 C6 B1 126.29(13) . . ?
C10 C6 B1 125.69(13) . . ?
C7 C6 Fe1 70.15(8) . . ?
C10 C6 Fe1 69.68(8) . . ?
B1 C6 Fe1 109.60(9) . . ?
C8 C7 C6 109.54(13) . . ?
C8 C7 Fe1 71.25(8) . . ?
C6 C7 Fe1 67.70(8) . . ?
C8 C7 H7 125.2 . . ?
C6 C7 H7 125.2 . . ?
Fe1 C7 H7 125.2 . . ?
C9 C8 C7 107.90(13) . . ?
C9 C8 Fe1 69.83(9) . . ?
C7 C8 Fe1 67.85(8) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 126.0 . . ?
C8 C9 C10 107.75(13) . . ?
C8 C9 Fe1 69.99(9) . . ?
C10 C9 Fe1 67.53(8) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
C9 C10 C6 109.63(14) . . ?
C9 C10 Fe1 71.51(9) . . ?
C6 C10 Fe1 67.96(8) . . ?
C9 C10 H10 125.2 . . ?
C6 C10 H10 125.2 . . ?
Fe1 C10 H10 125.2 . . ?
N1 C11 C12 115.1(2) . . ?
N1 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
N1 C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N1' C11' C12 111.0(4) . . ?
N1' C11' H11C 111.7 . . ?
C12 C11' H11C 108.8 . . ?
N1' C11' H11D 117.4 . . ?
C12 C11' H11D 112.3 . . ?
H11C C11' H11D 94.3 . . ?
C15' C12 C13 124.0(3) . . ?
C14 C12 C13 115.1(2) . . ?
C14 C12 C15 112.6(2) . . ?
C13 C12 C15 103.63(16) . . ?
C14 C12 C11 114.94(18) . . ?
C13 C12 C11 108.86(15) . . ?
C15 C12 C11 100.05(18) . . ?
C15' C12 C11' 117.5(3) . . ?
C13 C12 C11' 104.60(19) . . ?
C15' C12 C14' 109.3(4) . . ?
C13 C12 C14' 103.1(2) . . ?
C11' C12 C14' 93.1(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C15' H15D 109.5 . . ?
C12 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C12 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
N2 C16 C18 112.67(13) . . ?
N2 C16 C17 114.06(12) . . ?
C18 C16 C17 111.30(14) . . ?
N2 C16 H16 106.0 . . ?
C18 C16 H16 106.0 . . ?
C17 C16 H16 106.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C21 112.87(15) . . ?
N2 C19 C20 112.23(15) . . ?
C21 C19 C20 111.80(15) . . ?
N2 C19 H19 106.5 . . ?
C21 C19 H19 106.5 . . ?
C20 C19 H19 106.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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
C19 N2 B1 N1 12.9(3) . . . . ?
C16 N2 B1 N1 -165.43(19) . . . . ?
C19 N2 B1 N1' -12.9(4) . . . . ?
C16 N2 B1 N1' 168.8(3) . . . . ?
C19 N2 B1 C6 -175.03(15) . . . . ?
C16 N2 B1 C6 6.6(2) . . . . ?
C1 N1 B1 N2 -167.93(18) . . . . ?
C11 N1 B1 N2 29.2(4) . . . . ?
C1 N1 B1 C6 19.3(3) . . . . ?
C11 N1 B1 C6 -143.6(3) . . . . ?
C1 N1' B1 N2 174.1(2) . . . . ?
C11' N1' B1 N2 -10.6(8) . . . . ?
C1 N1' B1 C6 -22.4(5) . . . . ?
C11' N1' B1 C6 152.9(6) . . . . ?
B1 N1 C1 C5 68.9(3) . . . . ?
C11 N1 C1 C5 -125.6(2) . . . . ?
B1 N1 C1 C2 -99.4(2) . . . . ?
C11 N1 C1 C2 66.1(3) . . . . ?
B1 N1 C1 Fe1 -18.0(3) . . . . ?
C11 N1 C1 Fe1 147.46(19) . . . . ?
C11' N1' C1 C5 -72.0(5) . . . . ?
B1 N1' C1 C5 104.2(3) . . . . ?
C11' N1' C1 C2 116.1(5) . . . . ?
B1 N1' C1 C2 -67.6(6) . . . . ?
C11' N1' C1 Fe1 -151.1(4) . . . . ?
B1 N1' C1 Fe1 25.2(5) . . . . ?
C5 C1 C2 C3 -2.79(17) . . . . ?
N1 C1 C2 C3 168.2(2) . . . . ?
N1' C1 C2 C3 169.2(5) . . . . ?
Fe1 C1 C2 C3 59.73(11) . . . . ?
C5 C1 C2 Fe1 -62.52(10) . . . . ?
N1 C1 C2 Fe1 108.5(2) . . . . ?
N1' C1 C2 Fe1 109.5(5) . . . . ?
C1 C2 C3 C4 1.74(18) . . . . ?
Fe1 C2 C3 C4 58.52(11) . . . . ?
C1 C2 C3 Fe1 -56.77(10) . . . . ?
C2 C3 C4 C5 -0.01(18) . . . . ?
Fe1 C3 C4 C5 57.03(11) . . . . ?
C2 C3 C4 Fe1 -57.05(11) . . . . ?
C3 C4 C5 C1 -1.73(17) . . . . ?
Fe1 C4 C5 C1 56.58(10) . . . . ?
C3 C4 C5 Fe1 -58.30(11) . . . . ?
C2 C1 C5 C4 2.78(17) . . . . ?
N1 C1 C5 C4 -166.5(2) . . . . ?
N1' C1 C5 C4 -171.8(3) . . . . ?
Fe1 C1 C5 C4 -59.60(11) . . . . ?
C2 C1 C5 Fe1 62.39(10) . . . . ?
N1 C1 C5 Fe1 -106.9(2) . . . . ?
N1' C1 C5 Fe1 -112.2(3) . . . . ?
N2 B1 C6 C7 95.36(19) . . . . ?
N1 B1 C6 C7 -91.6(2) . . . . ?
N1' B1 C6 C7 -68.4(3) . . . . ?
N2 B1 C6 C10 -106.77(18) . . . . ?
N1 B1 C6 C10 66.3(2) . . . . ?
N1' B1 C6 C10 89.5(3) . . . . ?
N2 B1 C6 Fe1 174.66(12) . . . . ?
N1 B1 C6 Fe1 -12.3(2) . . . . ?
N1' B1 C6 Fe1 10.9(3) . . . . ?
C10 C6 C7 C8 -2.25(16) . . . . ?
B1 C6 C7 C8 159.27(13) . . . . ?
Fe1 C6 C7 C8 59.05(10) . . . . ?
C10 C6 C7 Fe1 -61.30(9) . . . . ?
B1 C6 C7 Fe1 100.22(13) . . . . ?
C6 C7 C8 C9 1.56(17) . . . . ?
Fe1 C7 C8 C9 58.49(10) . . . . ?
C6 C7 C8 Fe1 -56.92(10) . . . . ?
C7 C8 C9 C10 -0.20(17) . . . . ?
Fe1 C8 C9 C10 57.07(10) . . . . ?
C7 C8 C9 Fe1 -57.27(10) . . . . ?
C8 C9 C10 C6 -1.23(17) . . . . ?
Fe1 C9 C10 C6 57.36(10) . . . . ?
C8 C9 C10 Fe1 -58.59(11) . . . . ?
C7 C6 C10 C9 2.13(16) . . . . ?
B1 C6 C10 C9 -159.54(14) . . . . ?
Fe1 C6 C10 C9 -59.49(11) . . . . ?
C7 C6 C10 Fe1 61.62(9) . . . . ?
B1 C6 C10 Fe1 -100.05(14) . . . . ?
C1 N1 C11 C12 69.7(3) . . . . ?
B1 N1 C11 C12 -127.4(3) . . . . ?
C1 N1' C11' C12 -70.1(5) . . . . ?
B1 N1' C11' C12 114.8(6) . . . . ?
N1 C11 C12 C14 54.6(3) . . . . ?
N1 C11 C12 C13 -76.3(2) . . . . ?
N1 C11 C12 C15 175.5(2) . . . . ?
N1' C11' C12 C15' -58.7(5) . . . . ?
N1' C11' C12 C13 83.3(4) . . . . ?
N1' C11' C12 C14' -172.3(4) . . . . ?
B1 N2 C16 C18 62.29(19) . . . . ?
C19 N2 C16 C18 -116.18(15) . . . . ?
B1 N2 C16 C17 -65.86(19) . . . . ?
C19 N2 C16 C17 115.67(15) . . . . ?
B1 N2 C19 C21 -116.03(17) . . . . ?
C16 N2 C19 C21 62.45(18) . . . . ?
B1 N2 C19 C20 116.53(17) . . . . ?
C16 N2 C19 C20 -64.99(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19 N1' 0.95 2.54 3.054(7) 114.4 .
C19 H19 N1 0.95 2.59 3.077(4) 112.2 .

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.056


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Moisture-sensitive
