# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1060845'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C17 H24 B Cl2 Fe N O2), C7 H8'

_chemical_formula_sum            'C41 H56 B2 Cl4 Fe2 N2 O4'
_chemical_formula_weight         916.00

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'
Cl Cl 0.1484 0.1585 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   9.156(5)
_cell_length_b                   10.840(6)
_cell_length_c                   22.940(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.259(15)
_cell_angle_gamma                90.00
_cell_volume                     2240(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.74

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             956
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'

_exptl_special_details           
; 
 The crystal was immersed in a film of perfluoropolyether oil, mounted
on a a glass fiber and transferred to stream of cold nitrogen. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23423
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         26.37
_reflns_number_total             4585
_reflns_number_gt                4151
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0281P)²+1.0713P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4585
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_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 0.761862(19) 0.777004(16) 0.350777(8) 0.01431(6) Uani 1 1 d . . .
Cl1 Cl 0.81146(4) 1.11832(3) 0.473491(15) 0.02443(9) Uani 1 1 d . . .
Cl2 Cl 0.59314(4) 1.17017(3) 0.359636(16) 0.02586(9) Uani 1 1 d . . .
C12 C 0.72517(16) 0.71064(13) 0.43328(6) 0.0209(3) Uani 1 1 d . . .
O2 O 1.07692(12) 0.73122(10) 0.36009(6) 0.0340(3) Uani 1 1 d . . .
C15 C 0.54287(15) 0.71438(12) 0.35028(6) 0.0192(3) Uani 1 1 d . . .
O1 O 0.69353(11) 0.82233(11) 0.22401(5) 0.0301(2) Uani 1 1 d . . .
C11 C 0.59408(15) 0.77245(12) 0.40525(6) 0.0198(3) Uani 1 1 d . . .
N22 N 0.86786(12) 1.04434(10) 0.35931(5) 0.0180(2) Uani 1 1 d . . .
C21 C 0.78968(14) 0.94922(12) 0.36856(6) 0.0160(3) Uani 1 1 d . . .
C2 C 0.95309(16) 0.75226(12) 0.35629(7) 0.0210(3) Uani 1 1 d . . .
C1 C 0.72248(14) 0.80643(13) 0.27394(7) 0.0198(3) Uani 1 1 d . . .
C18 C 0.86693(17) 0.51101(15) 0.41044(8) 0.0346(4) Uani 1 1 d . . .
H18A H 0.8259 0.4400 0.4285 0.052 Uiso 1 1 calc R . .
H18B H 0.9515 0.5444 0.4382 0.052 Uiso 1 1 calc R . .
H18C H 0.8999 0.4849 0.3740 0.052 Uiso 1 1 calc R . .
C13 C 0.74967(15) 0.60867(12) 0.39611(7) 0.0209(3) Uani 1 1 d . . .
C19 C 0.61756(18) 0.51797(14) 0.29584(7) 0.0302(3) Uani 1 1 d . . .
H19A H 0.5578 0.4492 0.3064 0.045 Uiso 1 1 calc R . .
H19B H 0.7145 0.4871 0.2900 0.045 Uiso 1 1 calc R . .
H19C H 0.5665 0.5565 0.2592 0.045 Uiso 1 1 calc R . .
C23 C 0.99140(15) 1.08624(13) 0.33008(6) 0.0211(3) Uani 1 1 d . . .
C14 C 0.63880(15) 0.61150(12) 0.34477(6) 0.0196(3) Uani 1 1 d . . .
C24 C 0.97746(17) 1.02751(15) 0.26922(7) 0.0270(3) Uani 1 1 d . . .
H24A H 1.0552 1.0600 0.2491 0.041 Uiso 1 1 calc R . .
H24B H 0.8798 1.0468 0.2458 0.041 Uiso 1 1 calc R . .
H24C H 0.9884 0.9379 0.2735 0.041 Uiso 1 1 calc R . .
C26 C 0.9753(2) 1.22614(14) 0.32548(9) 0.0390(4) Uani 1 1 d . . .
H26A H 1.0565 1.2603 0.3079 0.058 Uiso 1 1 calc R . .
H26B H 0.9789 1.2611 0.3651 0.058 Uiso 1 1 calc R . .
H26C H 0.8801 1.2469 0.3005 0.058 Uiso 1 1 calc R . .
B1 B 0.75396(16) 1.07776(14) 0.39518(7) 0.0177(3) Uani 1 1 d . . .
C25 C 1.13768(16) 1.05144(15) 0.36937(7) 0.0293(3) Uani 1 1 d . . .
H25A H 1.2203 1.0858 0.3527 0.044 Uiso 1 1 calc R . .
H25B H 1.1467 0.9614 0.3715 0.044 Uiso 1 1 calc R . .
H25C H 1.1402 1.0848 0.4093 0.044 Uiso 1 1 calc R . .
C20 C 0.40426(16) 0.74645(16) 0.30758(7) 0.0296(3) Uani 1 1 d . . .
H20A H 0.3207 0.6991 0.3174 0.044 Uiso 1 1 calc R . .
H20B H 0.4175 0.7264 0.2672 0.044 Uiso 1 1 calc R . .
H20C H 0.3840 0.8348 0.3103 0.044 Uiso 1 1 calc R . .
C17 C 0.8136(2) 0.74121(17) 0.49269(7) 0.0361(4) Uani 1 1 d . . .
H17A H 0.7622 0.7100 0.5237 0.054 Uiso 1 1 calc R . .
H17B H 0.8248 0.8309 0.4965 0.054 Uiso 1 1 calc R . .
H17C H 0.9118 0.7028 0.4968 0.054 Uiso 1 1 calc R . .
C16 C 0.51995(18) 0.87671(14) 0.43105(8) 0.0309(4) Uani 1 1 d . . .
H16A H 0.4388 0.8446 0.4493 0.046 Uiso 1 1 calc R . .
H16B H 0.4801 0.9351 0.3996 0.046 Uiso 1 1 calc R . .
H16C H 0.5923 0.9188 0.4611 0.046 Uiso 1 1 calc R . .
C51 C 0.5373(3) 0.4900(3) 0.51656(17) 0.0342(8) Uani 0.50 1 d P A -1
C52 C 0.5273(8) 0.4054(7) 0.4694(3) 0.0305(15) Uani 0.50 1 d P A -1
H52 H 0.5966 0.3396 0.4714 0.037 Uiso 0.50 1 calc PR A -1
C53 C 0.4166(4) 0.4178(3) 0.42018(16) 0.0332(8) Uani 0.50 1 d P A -1
H53 H 0.4118 0.3611 0.3883 0.040 Uiso 0.50 1 calc PR A -1
C54 C 0.3138(9) 0.5107(9) 0.4168(4) 0.0280(13) Uani 0.50 1 d P A -1
H54 H 0.2373 0.5179 0.3830 0.034 Uiso 0.50 1 calc PR A -1
C55 C 0.3227(4) 0.5945(3) 0.46340(16) 0.0270(7) Uani 0.50 1 d P A -1
H55 H 0.2530 0.6600 0.4612 0.032 Uiso 0.50 1 calc PR A -1
C56 C 0.4317(8) 0.5824(8) 0.5123(3) 0.0283(14) Uani 0.50 1 d P A -1
H56 H 0.4349 0.6389 0.5441 0.034 Uiso 0.50 1 calc PR A -1
C57 C 0.6555(11) 0.4786(13) 0.5689(5) 0.051(3) Uani 0.50 1 d P A -1
H57A H 0.6337 0.5331 0.6003 0.076 Uiso 0.50 1 calc PR A -1
H57B H 0.7508 0.5021 0.5583 0.076 Uiso 0.50 1 calc PR A -1
H57C H 0.6607 0.3930 0.5829 0.076 Uiso 0.50 1 calc PR A -1


_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 C2 1.7534(17) . ?
Fe1 C1 1.7641(18) . ?
Fe1 C21 1.9181(16) . ?
Fe1 C12 2.1068(17) . ?
Fe1 C14 2.1099(16) . ?
Fe1 C13 2.1130(16) . ?
Fe1 C15 2.1149(16) . ?
Fe1 C11 2.1465(16) . ?
Cl1 B1 1.8333(18) . ?
Cl2 B1 1.8462(17) . ?
C12 C11 1.424(2) . ?
C12 C13 1.438(2) . ?
C12 C17 1.493(2) . ?
O2 C2 1.1444(18) . ?
C15 C11 1.413(2) . ?
C15 C14 1.439(2) . ?
C15 C20 1.499(2) . ?
O1 C1 1.1418(19) . ?
C11 C16 1.494(2) . ?
N22 C21 1.2940(18) . ?
N22 B1 1.4837(19) . ?
N22 C23 1.4850(17) . ?
C21 B1 1.579(2) . ?
C18 C13 1.502(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C13 C14 1.412(2) . ?
C19 C14 1.499(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C23 C24 1.519(2) . ?
C23 C25 1.523(2) . ?
C23 C26 1.525(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C51 C56 1.384(10) . ?
C51 C52 1.408(8) . ?
C51 C57 1.471(8) . ?
C52 C53 1.383(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.394(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.368(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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
C2 Fe1 C1 97.09(7) . . ?
C2 Fe1 C21 92.32(6) . . ?
C1 Fe1 C21 91.85(6) . . ?
C2 Fe1 C12 101.53(6) . . ?
C1 Fe1 C12 157.27(6) . . ?
C21 Fe1 C12 100.23(6) . . ?
C2 Fe1 C14 112.91(6) . . ?
C1 Fe1 C14 94.40(6) . . ?
C21 Fe1 C14 152.94(6) . . ?
C12 Fe1 C14 66.40(6) . . ?
C2 Fe1 C13 88.40(6) . . ?
C1 Fe1 C13 128.95(6) . . ?
C21 Fe1 C13 138.80(6) . . ?
C12 Fe1 C13 39.84(6) . . ?
C14 Fe1 C13 39.06(6) . . ?
C2 Fe1 C15 152.22(6) . . ?
C1 Fe1 C15 91.59(6) . . ?
C21 Fe1 C15 113.79(5) . . ?
C12 Fe1 C15 65.96(6) . . ?
C14 Fe1 C15 39.82(5) . . ?
C13 Fe1 C15 65.94(5) . . ?
C2 Fe1 C11 139.77(7) . . ?
C1 Fe1 C11 123.07(6) . . ?
C21 Fe1 C11 88.87(5) . . ?
C12 Fe1 C11 39.11(6) . . ?
C14 Fe1 C11 65.75(6) . . ?
C13 Fe1 C11 65.64(5) . . ?
C15 Fe1 C11 38.71(6) . . ?
C11 C12 C13 107.57(12) . . ?
C11 C12 C17 125.73(14) . . ?
C13 C12 C17 126.54(14) . . ?
C11 C12 Fe1 71.95(8) . . ?
C13 C12 Fe1 70.31(9) . . ?
C17 C12 Fe1 126.65(10) . . ?
C11 C15 C14 108.24(12) . . ?
C11 C15 C20 125.98(13) . . ?
C14 C15 C20 125.54(14) . . ?
C11 C15 Fe1 71.85(8) . . ?
C14 C15 Fe1 69.90(8) . . ?
C20 C15 Fe1 128.35(10) . . ?
C15 C11 C12 108.21(12) . . ?
C15 C11 C16 126.07(14) . . ?
C12 C11 C16 125.66(14) . . ?
C15 C11 Fe1 69.43(8) . . ?
C12 C11 Fe1 68.94(8) . . ?
C16 C11 Fe1 129.50(10) . . ?
C21 N22 B1 68.88(10) . . ?
C21 N22 C23 143.69(12) . . ?
B1 N22 C23 147.43(11) . . ?
N22 C21 B1 61.25(9) . . ?
N22 C21 Fe1 142.84(10) . . ?
B1 C21 Fe1 155.84(10) . . ?
O2 C2 Fe1 177.30(13) . . ?
O1 C1 Fe1 177.68(13) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C13 C12 108.25(12) . . ?
C14 C13 C18 125.29(14) . . ?
C12 C13 C18 126.37(14) . . ?
C14 C13 Fe1 70.35(8) . . ?
C12 C13 Fe1 69.85(8) . . ?
C18 C13 Fe1 128.18(10) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N22 C23 C24 109.92(12) . . ?
N22 C23 C25 108.50(12) . . ?
C24 C23 C25 111.18(12) . . ?
N22 C23 C26 105.26(11) . . ?
C24 C23 C26 111.21(14) . . ?
C25 C23 C26 110.57(13) . . ?
C13 C14 C15 107.64(12) . . ?
C13 C14 C19 126.02(13) . . ?
C15 C14 C19 126.16(13) . . ?
C13 C14 Fe1 70.59(8) . . ?
C15 C14 Fe1 70.27(8) . . ?
C19 C14 Fe1 128.35(10) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N22 B1 C21 49.87(8) . . ?
N22 B1 Cl1 119.64(11) . . ?
C21 B1 Cl1 123.20(10) . . ?
N22 B1 Cl2 118.13(11) . . ?
C21 B1 Cl2 120.79(11) . . ?
Cl1 B1 Cl2 111.71(8) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C56 C51 C52 117.9(4) . . ?
C56 C51 C57 121.4(7) . . ?
C52 C51 C57 120.7(7) . . ?
C53 C52 C51 120.2(6) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 120.9(6) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 119.3(6) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C56 C55 C54 120.1(6) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 121.7(6) . . ?
C55 C56 H56 119.1 . . ?
C51 C56 H56 119.1 . . ?

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
C2 Fe1 C12 C11 169.82(8) . . . . ?
C1 Fe1 C12 C11 -45.76(19) . . . . ?
C21 Fe1 C12 C11 75.29(9) . . . . ?
C14 Fe1 C12 C11 -80.03(9) . . . . ?
C13 Fe1 C12 C11 -116.99(11) . . . . ?
C15 Fe1 C12 C11 -36.32(8) . . . . ?
C2 Fe1 C12 C13 -73.19(9) . . . . ?
C1 Fe1 C12 C13 71.23(18) . . . . ?
C21 Fe1 C12 C13 -167.71(8) . . . . ?
C14 Fe1 C12 C13 36.96(8) . . . . ?
C15 Fe1 C12 C13 80.67(8) . . . . ?
C11 Fe1 C12 C13 116.99(11) . . . . ?
C2 Fe1 C12 C17 48.28(16) . . . . ?
C1 Fe1 C12 C17 -167.30(15) . . . . ?
C21 Fe1 C12 C17 -46.25(15) . . . . ?
C14 Fe1 C12 C17 158.43(16) . . . . ?
C13 Fe1 C12 C17 121.47(18) . . . . ?
C15 Fe1 C12 C17 -157.86(16) . . . . ?
C11 Fe1 C12 C17 -121.54(18) . . . . ?
C2 Fe1 C15 C11 104.52(14) . . . . ?
C1 Fe1 C15 C11 -146.96(9) . . . . ?
C21 Fe1 C15 C11 -54.23(9) . . . . ?
C12 Fe1 C15 C11 36.68(8) . . . . ?
C14 Fe1 C15 C11 118.08(12) . . . . ?
C13 Fe1 C15 C11 80.49(9) . . . . ?
C2 Fe1 C15 C14 -13.56(17) . . . . ?
C1 Fe1 C15 C14 94.97(9) . . . . ?
C21 Fe1 C15 C14 -172.31(8) . . . . ?
C12 Fe1 C15 C14 -81.40(9) . . . . ?
C13 Fe1 C15 C14 -37.59(9) . . . . ?
C11 Fe1 C15 C14 -118.08(12) . . . . ?
C2 Fe1 C15 C20 -133.54(15) . . . . ?
C1 Fe1 C15 C20 -25.02(14) . . . . ?
C21 Fe1 C15 C20 67.71(15) . . . . ?
C12 Fe1 C15 C20 158.62(15) . . . . ?
C14 Fe1 C15 C20 -119.98(17) . . . . ?
C13 Fe1 C15 C20 -157.57(15) . . . . ?
C11 Fe1 C15 C20 121.94(17) . . . . ?
C14 C15 C11 C12 2.57(15) . . . . ?
C20 C15 C11 C12 177.16(13) . . . . ?
Fe1 C15 C11 C12 -58.17(10) . . . . ?
C14 C15 C11 C16 -174.71(13) . . . . ?
C20 C15 C11 C16 -0.1(2) . . . . ?
Fe1 C15 C11 C16 124.55(14) . . . . ?
C14 C15 C11 Fe1 60.74(9) . . . . ?
C20 C15 C11 Fe1 -124.67(14) . . . . ?
C13 C12 C11 C15 -3.18(15) . . . . ?
C17 C12 C11 C15 -178.92(13) . . . . ?
Fe1 C12 C11 C15 58.47(10) . . . . ?
C13 C12 C11 C16 174.12(13) . . . . ?
C17 C12 C11 C16 -1.6(2) . . . . ?
Fe1 C12 C11 C16 -124.23(14) . . . . ?
C13 C12 C11 Fe1 -61.65(10) . . . . ?
C17 C12 C11 Fe1 122.61(14) . . . . ?
C2 Fe1 C11 C15 -135.69(10) . . . . ?
C1 Fe1 C11 C15 40.58(11) . . . . ?
C21 Fe1 C11 C15 132.05(9) . . . . ?
C12 Fe1 C11 C15 -120.14(12) . . . . ?
C14 Fe1 C11 C15 -38.30(8) . . . . ?
C13 Fe1 C11 C15 -81.33(9) . . . . ?
C2 Fe1 C11 C12 -15.56(13) . . . . ?
C1 Fe1 C11 C12 160.71(9) . . . . ?
C21 Fe1 C11 C12 -107.81(9) . . . . ?
C14 Fe1 C11 C12 81.84(9) . . . . ?
C13 Fe1 C11 C12 38.80(8) . . . . ?
C15 Fe1 C11 C12 120.14(12) . . . . ?
C2 Fe1 C11 C16 103.93(16) . . . . ?
C1 Fe1 C11 C16 -79.80(16) . . . . ?
C21 Fe1 C11 C16 11.67(15) . . . . ?
C12 Fe1 C11 C16 119.49(18) . . . . ?
C14 Fe1 C11 C16 -158.67(16) . . . . ?
C13 Fe1 C11 C16 158.29(16) . . . . ?
C15 Fe1 C11 C16 -120.38(18) . . . . ?
C23 N22 C21 B1 -179.5(2) . . . . ?
B1 N22 C21 Fe1 177.45(18) . . . . ?
C23 N22 C21 Fe1 -2.0(3) . . . . ?
C2 Fe1 C21 N22 38.42(18) . . . . ?
C1 Fe1 C21 N22 -58.76(18) . . . . ?
C12 Fe1 C21 N22 140.58(17) . . . . ?
C14 Fe1 C21 N22 -162.18(15) . . . . ?
C13 Fe1 C21 N22 128.63(17) . . . . ?
C15 Fe1 C21 N22 -151.31(17) . . . . ?
C11 Fe1 C21 N22 178.18(18) . . . . ?
C2 Fe1 C21 B1 -147.1(3) . . . . ?
C1 Fe1 C21 B1 115.8(3) . . . . ?
C12 Fe1 C21 B1 -44.9(3) . . . . ?
C14 Fe1 C21 B1 12.4(3) . . . . ?
C13 Fe1 C21 B1 -56.8(3) . . . . ?
C15 Fe1 C21 B1 23.2(3) . . . . ?
C11 Fe1 C21 B1 -7.3(3) . . . . ?
C11 C12 C13 C14 2.59(15) . . . . ?
C17 C12 C13 C14 178.28(13) . . . . ?
Fe1 C12 C13 C14 -60.12(10) . . . . ?
C11 C12 C13 C18 -174.10(13) . . . . ?
C17 C12 C13 C18 1.6(2) . . . . ?
Fe1 C12 C13 C18 123.19(14) . . . . ?
C11 C12 C13 Fe1 62.71(9) . . . . ?
C17 C12 C13 Fe1 -121.59(15) . . . . ?
C2 Fe1 C13 C14 -130.74(9) . . . . ?
C1 Fe1 C13 C14 -32.92(11) . . . . ?
C21 Fe1 C13 C14 137.56(9) . . . . ?
C12 Fe1 C13 C14 119.03(12) . . . . ?
C15 Fe1 C13 C14 38.31(8) . . . . ?
C11 Fe1 C13 C14 80.93(9) . . . . ?
C2 Fe1 C13 C12 110.23(9) . . . . ?
C1 Fe1 C13 C12 -151.94(9) . . . . ?
C21 Fe1 C13 C12 18.54(12) . . . . ?
C14 Fe1 C13 C12 -119.03(12) . . . . ?
C15 Fe1 C13 C12 -80.71(9) . . . . ?
C11 Fe1 C13 C12 -38.09(8) . . . . ?
C2 Fe1 C13 C18 -10.77(15) . . . . ?
C1 Fe1 C13 C18 87.06(15) . . . . ?
C21 Fe1 C13 C18 -102.46(15) . . . . ?
C12 Fe1 C13 C18 -121.00(17) . . . . ?
C14 Fe1 C13 C18 119.97(18) . . . . ?
C15 Fe1 C13 C18 158.29(16) . . . . ?
C11 Fe1 C13 C18 -159.10(16) . . . . ?
C21 N22 C23 C24 41.6(3) . . . . ?
B1 N22 C23 C24 -137.4(2) . . . . ?
C21 N22 C23 C25 -80.1(2) . . . . ?
B1 N22 C23 C25 100.8(2) . . . . ?
C21 N22 C23 C26 161.50(19) . . . . ?
B1 N22 C23 C26 -17.6(3) . . . . ?
C12 C13 C14 C15 -1.02(15) . . . . ?
C18 C13 C14 C15 175.72(13) . . . . ?
Fe1 C13 C14 C15 -60.82(10) . . . . ?
C12 C13 C14 C19 -176.33(13) . . . . ?
C18 C13 C14 C19 0.4(2) . . . . ?
Fe1 C13 C14 C19 123.86(14) . . . . ?
C12 C13 C14 Fe1 59.81(10) . . . . ?
C18 C13 C14 Fe1 -123.46(14) . . . . ?
C11 C15 C14 C13 -0.96(15) . . . . ?
C20 C15 C14 C13 -175.57(13) . . . . ?
Fe1 C15 C14 C13 61.02(9) . . . . ?
C11 C15 C14 C19 174.35(13) . . . . ?
C20 C15 C14 C19 -0.3(2) . . . . ?
Fe1 C15 C14 C19 -123.67(14) . . . . ?
C11 C15 C14 Fe1 -61.98(9) . . . . ?
C20 C15 C14 Fe1 123.40(14) . . . . ?
C2 Fe1 C14 C13 55.31(10) . . . . ?
C1 Fe1 C14 C13 154.92(9) . . . . ?
C21 Fe1 C14 C13 -102.26(14) . . . . ?
C12 Fe1 C14 C13 -37.68(9) . . . . ?
C15 Fe1 C14 C13 -117.88(12) . . . . ?
C11 Fe1 C14 C13 -80.63(10) . . . . ?
C2 Fe1 C14 C15 173.19(8) . . . . ?
C1 Fe1 C14 C15 -87.20(9) . . . . ?
C21 Fe1 C14 C15 15.62(16) . . . . ?
C12 Fe1 C14 C15 80.20(9) . . . . ?
C13 Fe1 C14 C15 117.88(12) . . . . ?
C11 Fe1 C14 C15 37.25(8) . . . . ?
C2 Fe1 C14 C19 -65.77(15) . . . . ?
C1 Fe1 C14 C19 33.84(14) . . . . ?
C21 Fe1 C14 C19 136.66(14) . . . . ?
C12 Fe1 C14 C19 -158.77(15) . . . . ?
C13 Fe1 C14 C19 -121.08(17) . . . . ?
C15 Fe1 C14 C19 121.04(17) . . . . ?
C11 Fe1 C14 C19 158.28(15) . . . . ?
C23 N22 B1 C21 179.4(2) . . . . ?
C21 N22 B1 Cl1 110.14(12) . . . . ?
C23 N22 B1 Cl1 -70.4(2) . . . . ?
C21 N22 B1 Cl2 -107.97(12) . . . . ?
C23 N22 B1 Cl2 71.4(2) . . . . ?
Fe1 C21 B1 N22 -176.2(3) . . . . ?
N22 C21 B1 Cl1 -102.79(13) . . . . ?
Fe1 C21 B1 Cl1 81.0(3) . . . . ?
N22 C21 B1 Cl2 102.45(13) . . . . ?
Fe1 C21 B1 Cl2 -73.8(3) . . . . ?
C56 C51 C52 C53 1.6(12) . . . . ?
C57 C51 C52 C53 -179.3(7) . . . . ?
C51 C52 C53 C54 -1.1(10) . . . . ?
C52 C53 C54 C55 0.8(11) . . . . ?
C53 C54 C55 C56 -1.0(12) . . . . ?
C54 C55 C56 C51 1.5(11) . . . . ?
C52 C51 C56 C55 -1.8(13) . . . . ?
C57 C51 C56 C55 179.1(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.045
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1060846'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
?
;
_chemical_name_common            
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H31 B Mn N3 O2'

_chemical_formula_sum            'C21 H31 B Mn N3 O2'
_chemical_formula_weight         423.24

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   9.5331(4)
_cell_length_b                   12.8390(6)
_cell_length_c                   18.2760(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.4560(10)
_cell_angle_gamma                90.00
_cell_volume                     2217.99(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ****
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.76

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6213
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'

_exptl_special_details           
; 
 The crystal was immersed in a film of perfluoropolyether oil, mounted
on a a glass fiber and transferred to stream of cold nitrogen. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26614
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         26.02
_reflns_number_total             4370
_reflns_number_gt                3919
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0361P)²+1.3010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4370
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn01 Mn 0.79387(2) 0.973023(16) 0.156761(11) 0.01458(8) Uani 1 1 d . . .
B1 B 0.74871(17) 0.98785(12) 0.34254(8) 0.0143(3) Uani 1 1 d . . .
O1 O 1.06973(11) 0.89765(9) 0.22477(6) 0.0275(3) Uani 1 1 d . . .
C1 C 0.95928(15) 0.92806(11) 0.19881(8) 0.0182(3) Uani 1 1 d . . .
O2 O 0.69496(11) 0.75859(8) 0.13168(6) 0.0252(2) Uani 1 1 d . . .
C2 C 0.73260(15) 0.84390(11) 0.14302(7) 0.0173(3) Uani 1 1 d . . .
C11 C 0.70511(18) 1.12642(12) 0.13113(9) 0.0270(3) Uani 1 1 d . . .
H11 H 0.6560 1.1664 0.1634 0.032 Uiso 1 1 calc R . .
C12 C 0.64294(18) 1.05445(13) 0.07837(9) 0.0265(3) Uani 1 1 d . . .
H12 H 0.5452 1.0380 0.0685 0.032 Uiso 1 1 calc R . .
C13 C 0.75350(19) 1.01100(13) 0.04269(8) 0.0269(4) Uani 1 1 d . . .
H13 H 0.7427 0.9597 0.0049 0.032 Uiso 1 1 calc R . .
C14 C 0.88195(18) 1.05749(13) 0.07324(9) 0.0271(3) Uani 1 1 d . . .
H14 H 0.9728 1.0432 0.0595 0.033 Uiso 1 1 calc R . .
C15 C 0.85148(18) 1.12934(12) 0.12810(8) 0.0270(3) Uani 1 1 d . . .
H15 H 0.9182 1.1718 0.1575 0.032 Uiso 1 1 calc R . .
C21 C 0.72519(14) 0.98070(10) 0.25405(7) 0.0140(3) Uani 1 1 d . . .
N22 N 0.61322(12) 0.97729(9) 0.28675(6) 0.0140(2) Uani 1 1 d . . .
C23 C 0.45818(14) 0.95977(11) 0.26602(8) 0.0171(3) Uani 1 1 d . . .
C24 C 0.39581(16) 0.92387(13) 0.33454(8) 0.0248(3) Uani 1 1 d . . .
H24A H 0.4490 0.8636 0.3562 0.037 Uiso 1 1 calc R . .
H24B H 0.2965 0.9044 0.3208 0.037 Uiso 1 1 calc R . .
H24C H 0.4019 0.9806 0.3707 0.037 Uiso 1 1 calc R . .
C25 C 0.39121(16) 1.06239(12) 0.23795(9) 0.0256(3) Uani 1 1 d . . .
H25A H 0.4125 1.1162 0.2758 0.038 Uiso 1 1 calc R . .
H25B H 0.2885 1.0537 0.2271 0.038 Uiso 1 1 calc R . .
H25C H 0.4296 1.0833 0.1929 0.038 Uiso 1 1 calc R . .
C26 C 0.43404(16) 0.87608(13) 0.20673(9) 0.0242(3) Uani 1 1 d . . .
H26A H 0.4727 0.8995 0.1624 0.036 Uiso 1 1 calc R . .
H26B H 0.3323 0.8632 0.1947 0.036 Uiso 1 1 calc R . .
H26C H 0.4815 0.8117 0.2249 0.036 Uiso 1 1 calc R . .
C31 C 0.81202(15) 0.89001(11) 0.39310(7) 0.0163(3) Uani 1 1 d . . .
C32 C 0.97405(15) 0.89918(12) 0.40911(8) 0.0209(3) Uani 1 1 d . . .
H32A H 1.0117 0.8399 0.4393 0.031 Uiso 1 1 calc R . .
H32B H 0.9991 0.9642 0.4358 0.031 Uiso 1 1 calc R . .
H32C H 1.0145 0.8993 0.3625 0.031 Uiso 1 1 calc R . .
C33 C 0.75490(16) 0.88448(13) 0.46802(8) 0.0233(3) Uani 1 1 d . . .
H33A H 0.6521 0.8749 0.4599 0.035 Uiso 1 1 calc R . .
H33B H 0.7775 0.9493 0.4953 0.035 Uiso 1 1 calc R . .
H33C H 0.7988 0.8257 0.4966 0.035 Uiso 1 1 calc R . .
C34 C 0.77715(17) 0.78691(11) 0.35264(8) 0.0228(3) Uani 1 1 d . . .
H34A H 0.8155 0.7877 0.3054 0.034 Uiso 1 1 calc R . .
H34B H 0.6743 0.7779 0.3436 0.034 Uiso 1 1 calc R . .
H34C H 0.8193 0.7292 0.3830 0.034 Uiso 1 1 calc R . .
C41 C 0.78506(15) 1.10167(11) 0.37870(7) 0.0152(3) Uani 1 1 d . . .
N42 N 0.90021(13) 1.15988(9) 0.37006(6) 0.0165(2) Uani 1 1 d . . .
C43 C 0.90249(16) 1.25026(11) 0.41106(8) 0.0198(3) Uani 1 1 d . . .
H43 H 0.9726 1.3033 0.4141 0.024 Uiso 1 1 calc R . .
C44 C 0.78679(16) 1.24895(11) 0.44574(8) 0.0201(3) Uani 1 1 d . . .
H44 H 0.7588 1.3010 0.4778 0.024 Uiso 1 1 calc R . .
N45 N 0.71624(13) 1.15734(9) 0.42578(6) 0.0171(2) Uani 1 1 d . . .
C46 C 1.00958(16) 1.13217(12) 0.32448(8) 0.0217(3) Uani 1 1 d . . .
H46A H 1.0958 1.1116 0.3563 0.033 Uiso 1 1 calc R . .
H46B H 1.0298 1.1923 0.2945 0.033 Uiso 1 1 calc R . .
H46C H 0.9765 1.0740 0.2920 0.033 Uiso 1 1 calc R . .
C47 C 0.58476(16) 1.12800(13) 0.45302(8) 0.0239(3) Uani 1 1 d . . .
H47A H 0.5057 1.1658 0.4253 0.036 Uiso 1 1 calc R . .
H47B H 0.5906 1.1456 0.5055 0.036 Uiso 1 1 calc R . .
H47C H 0.5696 1.0529 0.4465 0.036 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn01 C1 1.7594(15) . ?
Mn01 C2 1.7648(15) . ?
Mn01 C21 1.9753(14) . ?
Mn01 C13 2.1270(15) . ?
Mn01 C14 2.1316(15) . ?
Mn01 C15 2.1630(15) . ?
Mn01 C12 2.1635(15) . ?
Mn01 C11 2.1706(16) . ?
B1 N22 1.5443(18) . ?
B1 C21 1.606(2) . ?
B1 C41 1.623(2) . ?
B1 C31 1.628(2) . ?
O1 C1 1.1648(18) . ?
O2 C2 1.1628(18) . ?
C11 C15 1.404(2) . ?
C11 C12 1.409(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.423(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.411(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.420(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C21 N22 1.2900(18) . ?
N22 C23 1.4944(17) . ?
C23 C26 1.522(2) . ?
C23 C25 1.524(2) . ?
C23 C24 1.526(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C34 1.532(2) . ?
C31 C32 1.5388(19) . ?
C31 C33 1.5394(19) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 N45 1.3521(18) . ?
C41 N42 1.3540(18) . ?
N42 C43 1.3801(18) . ?
N42 C46 1.4604(18) . ?
C43 C44 1.342(2) . ?
C43 H43 0.9500 . ?
C44 N45 1.3803(19) . ?
C44 H44 0.9500 . ?
N45 C47 1.4569(19) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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 Mn01 C2 90.87(6) . . ?
C1 Mn01 C21 90.36(6) . . ?
C2 Mn01 C21 91.87(6) . . ?
C1 Mn01 C13 122.77(7) . . ?
C2 Mn01 C13 93.52(6) . . ?
C21 Mn01 C13 146.29(6) . . ?
C1 Mn01 C14 93.77(7) . . ?
C2 Mn01 C14 122.00(6) . . ?
C21 Mn01 C14 145.75(6) . . ?
C13 Mn01 C14 38.69(7) . . ?
C1 Mn01 C15 99.72(7) . . ?
C2 Mn01 C15 157.96(6) . . ?
C21 Mn01 C15 107.21(6) . . ?
C13 Mn01 C15 64.49(6) . . ?
C14 Mn01 C15 38.61(6) . . ?
C1 Mn01 C12 158.29(7) . . ?
C2 Mn01 C12 100.39(6) . . ?
C21 Mn01 C12 107.59(6) . . ?
C13 Mn01 C12 38.74(6) . . ?
C14 Mn01 C12 64.53(6) . . ?
C15 Mn01 C12 63.85(6) . . ?
C1 Mn01 C11 133.96(7) . . ?
C2 Mn01 C11 135.16(7) . . ?
C21 Mn01 C11 89.06(6) . . ?
C13 Mn01 C11 64.19(6) . . ?
C14 Mn01 C11 64.06(6) . . ?
C15 Mn01 C11 37.81(6) . . ?
C12 Mn01 C11 37.95(6) . . ?
N22 B1 C21 48.29(8) . . ?
N22 B1 C41 117.66(12) . . ?
C21 B1 C41 117.14(11) . . ?
N22 B1 C31 121.57(12) . . ?
C21 B1 C31 121.35(12) . . ?
C41 B1 C31 114.82(11) . . ?
O1 C1 Mn01 178.16(12) . . ?
O2 C2 Mn01 177.43(13) . . ?
C15 C11 C12 108.81(15) . . ?
C15 C11 Mn01 70.80(9) . . ?
C12 C11 Mn01 70.75(9) . . ?
C15 C11 H11 125.6 . . ?
C12 C11 H11 125.6 . . ?
Mn01 C11 H11 124.5 . . ?
C11 C12 C13 107.44(15) . . ?
C11 C12 Mn01 71.30(9) . . ?
C13 C12 Mn01 69.25(9) . . ?
C11 C12 H12 126.3 . . ?
C13 C12 H12 126.3 . . ?
Mn01 C12 H12 124.8 . . ?
C14 C13 C12 108.01(15) . . ?
C14 C13 Mn01 70.83(9) . . ?
C12 C13 Mn01 72.02(9) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
Mn01 C13 H13 122.8 . . ?
C13 C14 C15 107.93(15) . . ?
C13 C14 Mn01 70.48(9) . . ?
C15 C14 Mn01 71.89(9) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 H14 126.0 . . ?
Mn01 C14 H14 123.2 . . ?
C11 C15 C14 107.80(14) . . ?
C11 C15 Mn01 71.39(9) . . ?
C14 C15 Mn01 69.50(9) . . ?
C11 C15 H15 126.1 . . ?
C14 C15 H15 126.1 . . ?
Mn01 C15 H15 124.6 . . ?
N22 C21 B1 63.34(9) . . ?
N22 C21 Mn01 143.72(11) . . ?
B1 C21 Mn01 152.86(10) . . ?
C21 N22 C23 137.59(12) . . ?
C21 N22 B1 68.37(10) . . ?
C23 N22 B1 153.58(12) . . ?
N22 C23 C26 109.87(11) . . ?
N22 C23 C25 108.21(11) . . ?
C26 C23 C25 110.65(13) . . ?
N22 C23 C24 108.39(11) . . ?
C26 C23 C24 109.40(12) . . ?
C25 C23 C24 110.28(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C31 C32 107.91(12) . . ?
C34 C31 C33 108.06(12) . . ?
C32 C31 C33 107.26(11) . . ?
C34 C31 B1 110.58(11) . . ?
C32 C31 B1 109.74(11) . . ?
C33 C31 B1 113.11(12) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N45 C41 N42 104.48(12) . . ?
N45 C41 B1 129.76(13) . . ?
N42 C41 B1 125.67(12) . . ?
C41 N42 C43 110.90(12) . . ?
C41 N42 C46 125.57(12) . . ?
C43 N42 C46 123.53(12) . . ?
C44 C43 N42 106.86(13) . . ?
C44 C43 H43 126.6 . . ?
N42 C43 H43 126.6 . . ?
C43 C44 N45 106.75(12) . . ?
C43 C44 H44 126.6 . . ?
N45 C44 H44 126.6 . . ?
C41 N45 C44 111.02(12) . . ?
C41 N45 C47 126.21(12) . . ?
C44 N45 C47 122.77(12) . . ?
N42 C46 H46A 109.5 . . ?
N42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N45 C47 H47A 109.5 . . ?
N45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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 Mn01 C11 C15 30.68(13) . . . . ?
C2 Mn01 C11 C15 -148.03(10) . . . . ?
C21 Mn01 C11 C15 120.26(10) . . . . ?
C13 Mn01 C11 C15 -80.96(10) . . . . ?
C14 Mn01 C11 C15 -37.76(9) . . . . ?
C12 Mn01 C11 C15 -118.90(14) . . . . ?
C1 Mn01 C11 C12 149.58(10) . . . . ?
C2 Mn01 C11 C12 -29.13(14) . . . . ?
C21 Mn01 C11 C12 -120.84(10) . . . . ?
C13 Mn01 C11 C12 37.94(10) . . . . ?
C14 Mn01 C11 C12 81.14(10) . . . . ?
C15 Mn01 C11 C12 118.90(14) . . . . ?
C15 C11 C12 C13 0.76(17) . . . . ?
Mn01 C11 C12 C13 -60.10(11) . . . . ?
C15 C11 C12 Mn01 60.86(11) . . . . ?
C1 Mn01 C12 C11 -80.3(2) . . . . ?
C2 Mn01 C12 C11 159.57(10) . . . . ?
C21 Mn01 C12 C11 64.24(10) . . . . ?
C13 Mn01 C12 C11 -117.82(14) . . . . ?
C14 Mn01 C12 C11 -79.80(10) . . . . ?
C15 Mn01 C12 C11 -36.72(10) . . . . ?
C1 Mn01 C12 C13 37.5(2) . . . . ?
C2 Mn01 C12 C13 -82.61(10) . . . . ?
C21 Mn01 C12 C13 -177.94(9) . . . . ?
C14 Mn01 C12 C13 38.01(10) . . . . ?
C15 Mn01 C12 C13 81.10(10) . . . . ?
C11 Mn01 C12 C13 117.82(14) . . . . ?
C11 C12 C13 C14 -0.65(17) . . . . ?
Mn01 C12 C13 C14 -62.06(11) . . . . ?
C11 C12 C13 Mn01 61.41(11) . . . . ?
C1 Mn01 C13 C14 -47.26(12) . . . . ?
C2 Mn01 C13 C14 -140.57(10) . . . . ?
C21 Mn01 C13 C14 120.73(12) . . . . ?
C15 Mn01 C13 C14 37.89(10) . . . . ?
C12 Mn01 C13 C14 117.19(14) . . . . ?
C11 Mn01 C13 C14 80.02(11) . . . . ?
C1 Mn01 C13 C12 -164.45(10) . . . . ?
C2 Mn01 C13 C12 102.23(10) . . . . ?
C21 Mn01 C13 C12 3.53(16) . . . . ?
C14 Mn01 C13 C12 -117.19(14) . . . . ?
C15 Mn01 C13 C12 -79.31(11) . . . . ?
C11 Mn01 C13 C12 -37.17(10) . . . . ?
C12 C13 C14 C15 0.29(17) . . . . ?
Mn01 C13 C14 C15 -62.53(11) . . . . ?
C12 C13 C14 Mn01 62.82(11) . . . . ?
C1 Mn01 C14 C13 141.76(10) . . . . ?
C2 Mn01 C14 C13 48.37(12) . . . . ?
C21 Mn01 C14 C13 -122.05(12) . . . . ?
C15 Mn01 C14 C13 -117.36(14) . . . . ?
C12 Mn01 C14 C13 -38.06(10) . . . . ?
C11 Mn01 C14 C13 -80.37(11) . . . . ?
C1 Mn01 C14 C15 -100.88(10) . . . . ?
C2 Mn01 C14 C15 165.73(10) . . . . ?
C21 Mn01 C14 C15 -4.69(16) . . . . ?
C13 Mn01 C14 C15 117.36(14) . . . . ?
C12 Mn01 C14 C15 79.29(10) . . . . ?
C11 Mn01 C14 C15 36.98(10) . . . . ?
C12 C11 C15 C14 -0.58(17) . . . . ?
Mn01 C11 C15 C14 60.25(11) . . . . ?
C12 C11 C15 Mn01 -60.83(11) . . . . ?
C13 C14 C15 C11 0.17(17) . . . . ?
Mn01 C14 C15 C11 -61.45(10) . . . . ?
C13 C14 C15 Mn01 61.62(11) . . . . ?
C1 Mn01 C15 C11 -158.12(10) . . . . ?
C2 Mn01 C15 C11 84.20(19) . . . . ?
C21 Mn01 C15 C11 -64.70(10) . . . . ?
C13 Mn01 C15 C11 80.10(10) . . . . ?
C14 Mn01 C15 C11 118.06(14) . . . . ?
C12 Mn01 C15 C11 36.86(9) . . . . ?
C1 Mn01 C15 C14 83.82(10) . . . . ?
C2 Mn01 C15 C14 -33.9(2) . . . . ?
C21 Mn01 C15 C14 177.24(9) . . . . ?
C13 Mn01 C15 C14 -37.96(10) . . . . ?
C12 Mn01 C15 C14 -81.20(10) . . . . ?
C11 Mn01 C15 C14 -118.06(14) . . . . ?
C41 B1 C21 N22 -104.00(14) . . . . ?
C31 B1 C21 N22 106.16(14) . . . . ?
N22 B1 C21 Mn01 -176.3(2) . . . . ?
C41 B1 C21 Mn01 79.7(2) . . . . ?
C31 B1 C21 Mn01 -70.1(3) . . . . ?
C1 Mn01 C21 N22 -153.63(17) . . . . ?
C2 Mn01 C21 N22 -62.74(17) . . . . ?
C13 Mn01 C21 N22 36.5(2) . . . . ?
C14 Mn01 C21 N22 109.14(18) . . . . ?
C15 Mn01 C21 N22 106.08(17) . . . . ?
C12 Mn01 C21 N22 38.77(18) . . . . ?
C11 Mn01 C21 N22 72.41(17) . . . . ?
C1 Mn01 C21 B1 20.8(2) . . . . ?
C2 Mn01 C21 B1 111.7(2) . . . . ?
C13 Mn01 C21 B1 -149.15(19) . . . . ?
C14 Mn01 C21 B1 -76.5(2) . . . . ?
C15 Mn01 C21 B1 -79.5(2) . . . . ?
C12 Mn01 C21 B1 -146.8(2) . . . . ?
C11 Mn01 C21 B1 -113.2(2) . . . . ?
B1 C21 N22 C23 -173.92(18) . . . . ?
Mn01 C21 N22 C23 3.2(3) . . . . ?
Mn01 C21 N22 B1 177.14(18) . . . . ?
C41 B1 N22 C21 102.87(13) . . . . ?
C31 B1 N22 C21 -105.68(14) . . . . ?
C21 B1 N22 C23 170.8(3) . . . . ?
C41 B1 N22 C23 -86.4(3) . . . . ?
C31 B1 N22 C23 65.1(3) . . . . ?
C21 N22 C23 C26 38.1(2) . . . . ?
B1 N22 C23 C26 -129.1(2) . . . . ?
C21 N22 C23 C25 -82.79(19) . . . . ?
B1 N22 C23 C25 110.0(3) . . . . ?
C21 N22 C23 C24 157.60(15) . . . . ?
B1 N22 C23 C24 -9.6(3) . . . . ?
N22 B1 C31 C34 30.20(18) . . . . ?
C21 B1 C31 C34 -27.11(18) . . . . ?
C41 B1 C31 C34 -177.60(12) . . . . ?
N22 B1 C31 C32 149.14(12) . . . . ?
C21 B1 C31 C32 91.82(15) . . . . ?
C41 B1 C31 C32 -58.67(15) . . . . ?
N22 B1 C31 C33 -91.14(15) . . . . ?
C21 B1 C31 C33 -148.46(13) . . . . ?
C41 B1 C31 C33 61.05(16) . . . . ?
N22 B1 C41 N45 67.22(19) . . . . ?
C21 B1 C41 N45 122.09(15) . . . . ?
C31 B1 C41 N45 -86.12(18) . . . . ?
N22 B1 C41 N42 -116.59(15) . . . . ?
C21 B1 C41 N42 -61.73(18) . . . . ?
C31 B1 C41 N42 90.06(16) . . . . ?
N45 C41 N42 C43 -0.10(15) . . . . ?
B1 C41 N42 C43 -177.07(12) . . . . ?
N45 C41 N42 C46 179.32(12) . . . . ?
B1 C41 N42 C46 2.3(2) . . . . ?
C41 N42 C43 C44 -0.23(16) . . . . ?
C46 N42 C43 C44 -179.66(13) . . . . ?
N42 C43 C44 N45 0.46(15) . . . . ?
N42 C41 N45 C44 0.39(15) . . . . ?
B1 C41 N45 C44 177.20(13) . . . . ?
N42 C41 N45 C47 -179.89(13) . . . . ?
B1 C41 N45 C47 -3.1(2) . . . . ?
C43 C44 N45 C41 -0.55(16) . . . . ?
C43 C44 N45 C47 179.73(13) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.046
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1060847'
_audit_update_record             
;
2015-04-21 deposited with the CCDC.
2015-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H48 B Cr Fe N3 O7'
_chemical_formula_sum            'C38 H48 B Cr Fe N3 O7'
_chemical_formula_weight         777.45

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'
Cr Cr 0.3209 0.6236 '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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.800(3)
_cell_length_b                   18.449(6)
_cell_length_c                   19.691(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.230(9)
_cell_angle_gamma                90
_cell_volume                     3900(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9262
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.77

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.700
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'

_exptl_special_details           
;
 The crystal was immersed in a film of perfluoropolyether oil, mounted
 on a polyimide microloop (MicroMounts of MiTeGen) and transferred to
stream of cold nitrogen (Oxford Cryostream 700).
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            76060
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.517
_diffrn_reflns_theta_max         26.767
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16544
_reflns_number_gt                16158
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+0.5893P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.142(7)
_chemical_absolute_configuration difmap
_refine_ls_number_reflns         16544
_refine_ls_number_parameters     930
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0610
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
N4 N 0.80058(16) 0.72148(10) 0.28000(9) 0.0136(4) Uani 1 1 d . . . . .
N5 N 0.85506(17) 0.67041(10) 0.41188(9) 0.0140(4) Uani 1 1 d . . . . .
N6 N 0.61151(16) 0.56956(11) 0.35471(9) 0.0157(4) Uani 1 1 d . . . . .
Fe1 Fe 0.83060(3) 0.13614(2) 0.17539(2) 0.01329(7) Uani 1 1 d . . . . .
N1 N 0.67588(16) 0.26116(11) 0.21347(9) 0.0139(4) Uani 1 1 d . . . . .
B1 B 0.7134(2) 0.31027(14) 0.15825(12) 0.0135(5) Uani 1 1 d . . . . .
C1 C 0.75298(19) 0.22946(12) 0.17719(11) 0.0130(4) Uani 1 1 d . . . . .
Cr1 Cr 0.72051(3) 0.46747(2) 0.00471(2) 0.01479(8) Uani 1 1 d . . . . .
Fe2 Fe 0.64975(3) 0.85724(2) 0.29996(2) 0.01277(7) Uani 1 1 d . . . . .
C2 C 0.78321(19) 0.38610(12) 0.15104(11) 0.0139(4) Uani 1 1 d . . . . .
N2 N 0.86633(17) 0.43031(11) 0.17678(9) 0.0165(4) Uani 1 1 d . . . . .
B2 B 0.7667(2) 0.68759(14) 0.34514(12) 0.0139(5) Uani 1 1 d . . . . .
Cr2 Cr 0.78164(3) 0.55872(2) 0.52256(2) 0.01430(8) Uani 1 1 d . . . . .
C31 C 0.52235(19) 0.31358(13) 0.04887(11) 0.0149(4) Uani 1 1 d . . . . .
H31 H 0.5278 0.3330 0.0019 0.018 Uiso 1 1 calc R U . . .
C32 C 0.4007(2) 0.34077(13) 0.07361(11) 0.0176(5) Uani 1 1 d . . . . .
H32A H 0.4008 0.3944 0.0748 0.021 Uiso 1 1 calc R U . . .
H32B H 0.3942 0.3228 0.1205 0.021 Uiso 1 1 calc R U . . .
C33 C 0.2888(2) 0.31387(15) 0.02543(13) 0.0223(5) Uani 1 1 d . . . . .
H33A H 0.2106 0.3299 0.0428 0.027 Uiso 1 1 calc R U . . .
H33B H 0.2918 0.3353 -0.0205 0.027 Uiso 1 1 calc R U . . .
C34 C 0.2896(2) 0.23105(16) 0.02004(15) 0.0285(6) Uani 1 1 d . . . . .
H34A H 0.2769 0.2098 0.0649 0.034 Uiso 1 1 calc R U . . .
H34B H 0.2200 0.2152 -0.0135 0.034 Uiso 1 1 calc R U . . .
C35 C 0.4121(2) 0.20355(15) -0.00201(14) 0.0278(6) Uani 1 1 d . . . . .
H35A H 0.4198 0.2197 -0.0493 0.033 Uiso 1 1 calc R U . . .
H35B H 0.4124 0.1499 -0.0015 0.033 Uiso 1 1 calc R U . . .
C36 C 0.5229(2) 0.23170(14) 0.04539(13) 0.0233(5) Uani 1 1 d . . . . .
H36A H 0.5197 0.2116 0.0918 0.028 Uiso 1 1 calc R U . . .
H36B H 0.6013 0.2151 0.0286 0.028 Uiso 1 1 calc R U . . .
C40 C 0.8786(2) 0.10993(13) 0.07623(11) 0.0166(4) Uani 1 1 d . . . . .
C41 C 0.9166(2) 0.05253(14) 0.12407(12) 0.0202(5) Uani 1 1 d . . . . .
C42 C 1.0028(2) 0.08257(15) 0.17527(12) 0.0225(5) Uani 1 1 d . . . . .
C43 C 1.0169(2) 0.15882(14) 0.16100(12) 0.0197(5) Uani 1 1 d . . . . .
C44 C 0.9421(2) 0.17416(13) 0.09890(11) 0.0159(4) Uani 1 1 d . . . . .
C45 C 0.7983(2) 0.09997(15) 0.00962(12) 0.0228(5) Uani 1 1 d . . . . .
H45A H 0.7597 0.1463 -0.0048 0.034 Uiso 1 1 calc R U . . .
H45B H 0.7332 0.0642 0.0154 0.034 Uiso 1 1 calc R U . . .
H45C H 0.8497 0.0829 -0.0252 0.034 Uiso 1 1 calc R U . . .
C46 C 0.8773(3) -0.02528(15) 0.11719(15) 0.0321(6) Uani 1 1 d . . . . .
H46A H 0.9367 -0.0521 0.0925 0.048 Uiso 1 1 calc R U . . .
H46B H 0.7941 -0.0282 0.0919 0.048 Uiso 1 1 calc R U . . .
H46C H 0.8753 -0.0465 0.1627 0.048 Uiso 1 1 calc R U . . .
C47 C 1.0751(3) 0.04196(19) 0.23271(15) 0.0367(7) Uani 1 1 d . . . . .
H47A H 1.0253 0.0012 0.2464 0.055 Uiso 1 1 calc R U . . .
H47B H 1.0947 0.0746 0.2717 0.055 Uiso 1 1 calc R U . . .
H47C H 1.1527 0.0236 0.2175 0.055 Uiso 1 1 calc R U . . .
C48 C 1.1052(2) 0.20986(19) 0.20109(14) 0.0334(7) Uani 1 1 d . . . . .
H48A H 1.1879 0.2057 0.1854 0.050 Uiso 1 1 calc R U . . .
H48B H 1.1104 0.1975 0.2497 0.050 Uiso 1 1 calc R U . . .
H48C H 1.0748 0.2597 0.1944 0.050 Uiso 1 1 calc R U . . .
C49 C 0.9343(2) 0.24562(14) 0.06249(12) 0.0209(5) Uani 1 1 d . . . . .
H49A H 0.9939 0.2463 0.0283 0.031 Uiso 1 1 calc R U . . .
H49B H 0.9541 0.2847 0.0956 0.031 Uiso 1 1 calc R U . . .
H49C H 0.8498 0.2525 0.0398 0.031 Uiso 1 1 calc R U . . .
C50 C 0.6804(2) 0.09706(13) 0.16376(12) 0.0188(5) Uani 1 1 d . . . . .
O50 O 0.58204(17) 0.07309(11) 0.15574(9) 0.0293(4) Uani 1 1 d . . . . .
C51 C 0.8499(2) 0.13256(14) 0.26607(12) 0.0196(5) Uani 1 1 d . . . . .
O51 O 0.86659(17) 0.12988(12) 0.32384(9) 0.0300(4) Uani 1 1 d . . . . .
C52 C 0.7195(2) 0.38524(14) -0.05197(12) 0.0206(5) Uani 1 1 d . . . . .
O52 O 0.71794(18) 0.33342(11) -0.08447(10) 0.0315(4) Uani 1 1 d . . . . .
C53 C 0.8970(2) 0.45927(16) 0.02569(12) 0.0245(5) Uani 1 1 d . . . . .
O53 O 1.00275(17) 0.45494(14) 0.03615(10) 0.0403(5) Uani 1 1 d . . . . .
C54 C 0.7393(2) 0.53241(14) -0.06652(12) 0.0200(5) Uani 1 1 d . . . . .
O54 O 0.74558(17) 0.57223(11) -0.11090(9) 0.0284(4) Uani 1 1 d . . . . .
C55 C 0.7214(2) 0.54285(13) 0.07077(12) 0.0183(5) Uani 1 1 d . . . . .
O55 O 0.72075(17) 0.58851(10) 0.10972(9) 0.0254(4) Uani 1 1 d . . . . .
C56 C 0.5466(2) 0.47589(13) -0.01540(11) 0.0184(5) Uani 1 1 d . . . . .
C61 C 0.8631(2) 0.72103(13) 0.21661(11) 0.0146(4) Uani 1 1 d . . . . .
H61 H 0.7976 0.7236 0.1767 0.018 Uiso 1 1 calc R U . . .
C62 C 0.9479(2) 0.78704(13) 0.21424(12) 0.0197(5) Uani 1 1 d . . . . .
H62A H 1.0100 0.7873 0.2551 0.024 Uiso 1 1 calc R U . . .
H62B H 0.8977 0.8319 0.2148 0.024 Uiso 1 1 calc R U . . .
C63 C 1.0152(2) 0.78553(14) 0.14972(13) 0.0233(5) Uani 1 1 d . . . . .
H63A H 0.9534 0.7902 0.1090 0.028 Uiso 1 1 calc R U . . .
H63B H 1.0730 0.8272 0.1503 0.028 Uiso 1 1 calc R U . . .
C64 C 1.0879(2) 0.71521(14) 0.14511(13) 0.0223(5) Uani 1 1 d . . . . .
H64A H 1.1549 0.7127 0.1836 0.027 Uiso 1 1 calc R U . . .
H64B H 1.1273 0.7146 0.1020 0.027 Uiso 1 1 calc R U . . .
C65 C 1.0029(2) 0.64925(13) 0.14739(11) 0.0179(5) Uani 1 1 d . . . . .
H65A H 1.0531 0.6044 0.1468 0.022 Uiso 1 1 calc R U . . .
H65B H 0.9411 0.6491 0.1064 0.022 Uiso 1 1 calc R U . . .
C66 C 0.9347(2) 0.65035(12) 0.21183(11) 0.0157(4) Uani 1 1 d . . . . .
H66A H 0.8761 0.6090 0.2107 0.019 Uiso 1 1 calc R U . . .
H66B H 0.9959 0.6450 0.2527 0.019 Uiso 1 1 calc R U . . .
C71 C 0.9705(2) 0.70114(13) 0.44535(11) 0.0154(4) Uani 1 1 d . . . . .
H71 H 0.9868 0.6801 0.4923 0.018 Uiso 1 1 calc R U . . .
C72 C 0.9589(2) 0.78317(14) 0.45117(13) 0.0225(5) Uani 1 1 d . . . . .
H72A H 0.8953 0.7948 0.4821 0.027 Uiso 1 1 calc R U . . .
H72B H 0.9304 0.8035 0.4056 0.027 Uiso 1 1 calc R U . . .
C73 C 1.0826(2) 0.81866(14) 0.47847(13) 0.0231(5) Uani 1 1 d . . . . .
H73A H 1.0726 0.8720 0.4782 0.028 Uiso 1 1 calc R U . . .
H73B H 1.1061 0.8031 0.5262 0.028 Uiso 1 1 calc R U . . .
C74 C 1.1853(2) 0.79803(15) 0.43525(13) 0.0236(5) Uani 1 1 d . . . . .
H74A H 1.2647 0.8204 0.4546 0.028 Uiso 1 1 calc R U . . .
H74B H 1.1648 0.8166 0.3882 0.028 Uiso 1 1 calc R U . . .
C75 C 1.2002(2) 0.71605(15) 0.43332(14) 0.0237(5) Uani 1 1 d . . . . .
H75A H 1.2251 0.6977 0.4801 0.028 Uiso 1 1 calc R U . . .
H75B H 1.2667 0.7033 0.4045 0.028 Uiso 1 1 calc R U . . .
C76 C 1.0775(2) 0.68018(14) 0.40427(12) 0.0202(5) Uani 1 1 d . . . . .
H76A H 1.0569 0.6952 0.3561 0.024 Uiso 1 1 calc R U . . .
H76B H 1.0878 0.6269 0.4052 0.024 Uiso 1 1 calc R U . . .
C81 C 0.5329(2) 0.57860(13) 0.28956(11) 0.0164(4) Uani 1 1 d . . . . .
H81 H 0.5456 0.6282 0.2711 0.020 Uiso 1 1 calc R U . . .
C82 C 0.3966(2) 0.56960(14) 0.30285(12) 0.0200(5) Uani 1 1 d . . . . .
H82A H 0.3858 0.5222 0.3250 0.024 Uiso 1 1 calc R U . . .
H82B H 0.3743 0.6081 0.3344 0.024 Uiso 1 1 calc R U . . .
C83 C 0.3095(2) 0.57385(15) 0.23620(13) 0.0234(5) Uani 1 1 d . . . . .
H83A H 0.2227 0.5656 0.2461 0.028 Uiso 1 1 calc R U . . .
H83B H 0.3143 0.6230 0.2164 0.028 Uiso 1 1 calc R U . . .
C84 C 0.3437(2) 0.51789(16) 0.18447(13) 0.0252(5) Uani 1 1 d . . . . .
H84A H 0.2892 0.5239 0.1411 0.030 Uiso 1 1 calc R U . . .
H84B H 0.3308 0.4685 0.2020 0.030 Uiso 1 1 calc R U . . .
C85 C 0.4797(2) 0.52714(16) 0.17156(12) 0.0249(5) Uani 1 1 d . . . . .
H85A H 0.4906 0.5748 0.1500 0.030 Uiso 1 1 calc R U . . .
H85B H 0.5020 0.4891 0.1396 0.030 Uiso 1 1 calc R U . . .
C86 C 0.5671(2) 0.52207(14) 0.23814(12) 0.0197(5) Uani 1 1 d . . . . .
H86A H 0.5614 0.4730 0.2579 0.024 Uiso 1 1 calc R U . . .
H86B H 0.6541 0.5298 0.2283 0.024 Uiso 1 1 calc R U . . .
C90 C 0.5909(2) 0.89442(13) 0.39364(11) 0.0170(5) Uani 1 1 d . . . . .
C91 C 0.5308(2) 0.82762(13) 0.37606(11) 0.0149(4) Uani 1 1 d . . . . .
C92 C 0.4613(2) 0.83590(13) 0.31037(11) 0.0165(5) Uani 1 1 d . . . . .
C93 C 0.4747(2) 0.90975(14) 0.28923(11) 0.0176(5) Uani 1 1 d . . . . .
C94 C 0.5551(2) 0.94567(13) 0.33959(12) 0.0185(5) Uani 1 1 d . . . . .
C95 C 0.6653(2) 0.91169(15) 0.46077(12) 0.0237(5) Uani 1 1 d . . . . .
H95A H 0.6108 0.9341 0.4915 0.036 Uiso 1 1 calc R U . . .
H95B H 0.7326 0.9453 0.4531 0.036 Uiso 1 1 calc R U . . .
H95C H 0.7008 0.8669 0.4814 0.036 Uiso 1 1 calc R U . . .
C96 C 0.5376(2) 0.76112(13) 0.41978(12) 0.0186(5) Uani 1 1 d . . . . .
H96A H 0.6226 0.7553 0.4421 0.028 Uiso 1 1 calc R U . . .
H96B H 0.5149 0.7186 0.3913 0.028 Uiso 1 1 calc R U . . .
H96C H 0.4797 0.7659 0.4546 0.028 Uiso 1 1 calc R U . . .
C97 C 0.3763(2) 0.78090(16) 0.27358(12) 0.0248(5) Uani 1 1 d . . . . .
H97A H 0.4056 0.7320 0.2866 0.037 Uiso 1 1 calc R U . . .
H97B H 0.3764 0.7872 0.2242 0.037 Uiso 1 1 calc R U . . .
H97C H 0.2916 0.7876 0.2860 0.037 Uiso 1 1 calc R U . . .
C98 C 0.4062(2) 0.94366(16) 0.22648(13) 0.0269(6) Uani 1 1 d . . . . .
H98A H 0.3208 0.9552 0.2353 0.040 Uiso 1 1 calc R U . . .
H98B H 0.4042 0.9096 0.1882 0.040 Uiso 1 1 calc R U . . .
H98C H 0.4489 0.9882 0.2152 0.040 Uiso 1 1 calc R U . . .
C99 C 0.5891(3) 1.02468(14) 0.34046(13) 0.0277(6) Uani 1 1 d . . . . .
H99A H 0.5849 1.0428 0.2935 0.042 Uiso 1 1 calc R U . . .
H99B H 0.6739 1.0309 0.3630 0.042 Uiso 1 1 calc R U . . .
H99C H 0.5307 1.0519 0.3655 0.042 Uiso 1 1 calc R U . . .
C100 C 0.7948(2) 0.90316(13) 0.31394(12) 0.0194(5) Uani 1 1 d . . . . .
O100 O 0.88568(17) 0.93459(11) 0.32461(10) 0.0307(4) Uani 1 1 d . . . . .
C101 C 0.6413(2) 0.85004(14) 0.21006(12) 0.0190(5) Uani 1 1 d . . . . .
O101 O 0.63055(18) 0.84642(12) 0.15173(9) 0.0321(4) Uani 1 1 d . . . . .
C102 C 0.7667(2) 0.50077(14) 0.59929(12) 0.0208(5) Uani 1 1 d . . . . .
O102 O 0.75821(18) 0.46339(11) 0.64533(8) 0.0291(4) Uani 1 1 d . . . . .
C103 C 0.8252(2) 0.64166(15) 0.57632(11) 0.0201(5) Uani 1 1 d . . . . .
O103 O 0.85164(18) 0.69164(11) 0.60895(9) 0.0308(4) Uani 1 1 d . . . . .
C104 C 0.6115(2) 0.58678(14) 0.51593(12) 0.0205(5) Uani 1 1 d . . . . .
O104 O 0.50896(17) 0.60443(12) 0.51235(9) 0.0311(4) Uani 1 1 d . . . . .
C105 C 0.7326(2) 0.47595(14) 0.46727(11) 0.0196(5) Uani 1 1 d . . . . .
O105 O 0.70161(19) 0.42490(10) 0.43777(9) 0.0303(4) Uani 1 1 d . . . . .
C106 C 0.9538(2) 0.53673(13) 0.52642(12) 0.0201(5) Uani 1 1 d . . . . .
O106 O 1.05849(17) 0.52509(11) 0.53002(10) 0.0312(4) Uani 1 1 d . . . . .
C150 C 0.72950(19) 0.76392(12) 0.31102(11) 0.0137(4) Uani 1 1 d . . . . .
C151 C 0.78777(19) 0.61636(12) 0.43316(11) 0.0137(4) Uani 1 1 d . . . . .
C152 C 0.69671(19) 0.61597(12) 0.36877(11) 0.0129(4) Uani 1 1 d . . . . .
O56 O 0.44132(15) 0.48133(11) -0.02910(10) 0.0292(4) Uani 1 1 d . . . . .
C3 C 0.70168(19) 0.39702(12) 0.08395(11) 0.0134(4) Uani 1 1 d . . . . .
N3 N 0.63077(16) 0.33961(10) 0.09361(9) 0.0129(4) Uani 1 1 d . . . . .
C11 C 0.60993(19) 0.24133(13) 0.27207(11) 0.0143(4) Uani 1 1 d . . . . .
H11 H 0.6221 0.1883 0.2809 0.017 Uiso 1 1 calc R U . . .
C12 C 0.4705(2) 0.25580(16) 0.25607(11) 0.0222(5) Uani 1 1 d . . . . .
H12A H 0.4568 0.3077 0.2449 0.027 Uiso 1 1 calc R U . . .
H12B H 0.4372 0.2269 0.2158 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4015(2) 0.23571(17) 0.31717(12) 0.0255(6) Uani 1 1 d . . . . .
H13A H 0.3122 0.2480 0.3069 0.031 Uiso 1 1 calc R U . . .
H13B H 0.4080 0.1828 0.3251 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4550(2) 0.27564(16) 0.38152(12) 0.0260(5) Uani 1 1 d . . . . .
H14A H 0.4404 0.3283 0.3755 0.031 Uiso 1 1 calc R U . . .
H14B H 0.4120 0.2593 0.4207 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5944(2) 0.26148(15) 0.39662(12) 0.0233(5) Uani 1 1 d . . . . .
H15A H 0.6084 0.2095 0.4072 0.028 Uiso 1 1 calc R U . . .
H15B H 0.6278 0.2899 0.4372 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6637(2) 0.28244(14) 0.33560(11) 0.0202(5) Uani 1 1 d . . . . .
H16A H 0.6557 0.3352 0.3273 0.024 Uiso 1 1 calc R U . . .
H16B H 0.7533 0.2708 0.3458 0.024 Uiso 1 1 calc R U . . .
C21 C 0.9368(2) 0.40718(13) 0.24080(11) 0.0176(5) Uani 1 1 d . . . . .
H21 H 0.9182 0.3551 0.2496 0.021 Uiso 1 1 calc R U . . .
C22 C 1.0759(2) 0.41567(15) 0.23363(12) 0.0215(5) Uani 1 1 d . . . . .
H22A H 1.0986 0.3839 0.1964 0.026 Uiso 1 1 calc R U . . .
H22B H 1.0931 0.4664 0.2212 0.026 Uiso 1 1 calc R U . . .
C24 C 1.1199(3) 0.44195(18) 0.35908(14) 0.0346(7) Uani 1 1 d . . . . .
H24A H 1.1399 0.4934 0.3510 0.041 Uiso 1 1 calc R U . . .
H24B H 1.1690 0.4263 0.4020 0.041 Uiso 1 1 calc R U . . .
C23 C 1.1553(2) 0.39608(17) 0.30006(13) 0.0282(6) Uani 1 1 d . . . . .
H23A H 1.1436 0.3442 0.3104 0.034 Uiso 1 1 calc R U . . .
H23B H 1.2444 0.4038 0.2945 0.034 Uiso 1 1 calc R U . . .
C25 C 0.9814(3) 0.43467(18) 0.36645(13) 0.0320(6) Uani 1 1 d . . . . .
H25A H 0.9595 0.4674 0.4032 0.038 Uiso 1 1 calc R U . . .
H25B H 0.9635 0.3843 0.3798 0.038 Uiso 1 1 calc R U . . .
C26 C 0.9014(2) 0.45336(15) 0.30003(12) 0.0234(5) Uani 1 1 d . . . . .
H26A H 0.8126 0.4453 0.3059 0.028 Uiso 1 1 calc R U . . .
H26B H 0.9123 0.5053 0.2893 0.028 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
N4 C150 1.295(3) . ?
N4 C61 1.482(3) . ?
N4 B2 1.507(3) . ?
N5 C151 1.328(3) . ?
N5 C71 1.460(3) . ?
N5 B2 1.571(3) . ?
N6 C152 1.265(3) . ?
N6 C81 1.469(3) . ?
Fe1 C50 1.767(2) . ?
Fe1 C51 1.776(2) . ?
Fe1 C1 1.917(2) . ?
Fe1 C43 2.105(2) . ?
Fe1 C42 2.106(2) . ?
Fe1 C41 2.114(2) . ?
Fe1 C40 2.130(2) . ?
Fe1 C44 2.146(2) . ?
N1 C1 1.294(3) . ?
N1 C11 1.467(3) . ?
N1 B1 1.504(3) . ?
B1 N3 1.569(3) . ?
B1 C1 1.584(3) . ?
B1 C2 1.603(3) . ?
Cr1 C54 1.872(2) . ?
Cr1 C52 1.883(3) . ?
Cr1 C56 1.884(2) . ?
Cr1 C55 1.903(3) . ?
Cr1 C53 1.912(2) . ?
Cr1 C3 2.058(2) . ?
Fe2 C101 1.768(2) . ?
Fe2 C100 1.776(2) . ?
Fe2 C150 1.927(2) . ?
Fe2 C92 2.105(2) . ?
Fe2 C93 2.114(2) . ?
Fe2 C94 2.118(2) . ?
Fe2 C90 2.129(2) . ?
Fe2 C91 2.147(2) . ?
C2 N2 1.276(3) . ?
C2 C3 1.519(3) . ?
N2 C21 1.464(3) . ?
B2 C150 1.593(3) . ?
B2 C152 1.616(3) . ?
Cr2 C102 1.872(3) . ?
Cr2 C103 1.891(3) . ?
Cr2 C106 1.897(3) . ?
Cr2 C104 1.900(2) . ?
Cr2 C105 1.916(3) . ?
Cr2 C151 2.064(2) . ?
C31 N3 1.468(3) . ?
C31 C36 1.512(3) . ?
C31 C32 1.534(3) . ?
C31 H31 1.0000 . ?
C32 C33 1.536(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.532(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.523(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.527(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C40 C44 1.417(3) . ?
C40 C41 1.447(3) . ?
C40 C45 1.503(3) . ?
C41 C42 1.409(4) . ?
C41 C46 1.499(4) . ?
C42 C43 1.446(4) . ?
C42 C47 1.503(3) . ?
C43 C44 1.419(3) . ?
C43 C48 1.502(4) . ?
C44 C49 1.499(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 O50 1.146(3) . ?
C51 O51 1.133(3) . ?
C52 O52 1.150(3) . ?
C53 O53 1.142(3) . ?
C54 O54 1.149(3) . ?
C55 O55 1.140(3) . ?
C56 O56 1.144(3) . ?
C61 C66 1.524(3) . ?
C61 C62 1.528(3) . ?
C61 H61 1.0000 . ?
C62 C63 1.531(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.525(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.528(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.535(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C71 C72 1.524(3) . ?
C71 C76 1.531(3) . ?
C71 H71 1.0000 . ?
C72 C73 1.532(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.517(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.522(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.535(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C81 C86 1.526(3) . ?
C81 C82 1.533(3) . ?
C81 H81 1.0000 . ?
C82 C83 1.531(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.524(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.527(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.533(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C90 C91 1.418(3) . ?
C90 C94 1.444(3) . ?
C90 C95 1.505(3) . ?
C91 C92 1.432(3) . ?
C91 C96 1.496(3) . ?
C92 C93 1.436(3) . ?
C92 C97 1.501(3) . ?
C93 C94 1.411(3) . ?
C93 C98 1.506(3) . ?
C94 C99 1.503(4) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 O100 1.140(3) . ?
C101 O101 1.144(3) . ?
C102 O102 1.150(3) . ?
C103 O103 1.142(3) . ?
C104 O104 1.149(3) . ?
C105 O105 1.138(3) . ?
C106 O106 1.145(3) . ?
C151 C152 1.518(3) . ?
C3 N3 1.333(3) . ?
C11 C16 1.523(3) . ?
C11 C12 1.528(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.528(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.524(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.524(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.533(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C26 1.526(3) . ?
C21 C22 1.532(3) . ?
C21 H21 1.0000 . ?
C22 C23 1.528(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C23 1.520(4) . ?
C24 C25 1.524(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C26 1.527(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

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
C150 N4 C61 138.4(2) . . ?
C150 N4 B2 68.79(16) . . ?
C61 N4 B2 152.78(19) . . ?
C151 N5 C71 128.23(19) . . ?
C151 N5 B2 96.42(17) . . ?
C71 N5 B2 135.32(19) . . ?
C152 N6 C81 116.86(19) . . ?
C50 Fe1 C51 96.96(11) . . ?
C50 Fe1 C1 88.38(10) . . ?
C51 Fe1 C1 91.07(10) . . ?
C50 Fe1 C43 160.28(10) . . ?
C51 Fe1 C43 97.65(10) . . ?
C1 Fe1 C43 104.50(10) . . ?
C50 Fe1 C42 127.34(11) . . ?
C51 Fe1 C42 88.64(10) . . ?
C1 Fe1 C42 144.04(10) . . ?
C43 Fe1 C42 40.17(10) . . ?
C50 Fe1 C41 94.89(11) . . ?
C51 Fe1 C41 116.34(10) . . ?
C1 Fe1 C41 151.65(9) . . ?
C43 Fe1 C41 66.69(10) . . ?
C42 Fe1 C41 39.02(10) . . ?
C50 Fe1 C40 95.73(10) . . ?
C51 Fe1 C40 154.10(10) . . ?
C1 Fe1 C40 111.79(9) . . ?
C43 Fe1 C40 65.81(9) . . ?
C42 Fe1 C40 65.77(9) . . ?
C41 Fe1 C40 39.87(9) . . ?
C50 Fe1 C44 128.27(10) . . ?
C51 Fe1 C44 134.76(10) . . ?
C1 Fe1 C44 89.95(9) . . ?
C43 Fe1 C44 39.00(9) . . ?
C42 Fe1 C44 65.79(9) . . ?
C41 Fe1 C44 66.03(9) . . ?
C40 Fe1 C44 38.70(9) . . ?
C1 N1 C11 135.9(2) . . ?
C1 N1 B1 68.49(16) . . ?
C11 N1 B1 155.6(2) . . ?
N1 B1 N3 128.34(18) . . ?
N1 B1 C1 49.46(13) . . ?
N3 B1 C1 129.10(19) . . ?
N1 B1 C2 139.1(2) . . ?
N3 B1 C2 81.88(16) . . ?
C1 B1 C2 136.41(19) . . ?
N1 C1 B1 62.05(15) . . ?
N1 C1 Fe1 136.45(17) . . ?
B1 C1 Fe1 161.49(16) . . ?
C54 Cr1 C52 93.76(11) . . ?
C54 Cr1 C56 88.66(10) . . ?
C52 Cr1 C56 90.01(10) . . ?
C54 Cr1 C55 92.96(11) . . ?
C52 Cr1 C55 173.25(10) . . ?
C56 Cr1 C55 90.81(10) . . ?
C54 Cr1 C53 91.48(10) . . ?
C52 Cr1 C53 90.34(11) . . ?
C56 Cr1 C53 179.61(12) . . ?
C55 Cr1 C53 88.82(11) . . ?
C54 Cr1 C3 179.14(10) . . ?
C52 Cr1 C3 86.90(10) . . ?
C56 Cr1 C3 91.90(9) . . ?
C55 Cr1 C3 86.38(9) . . ?
C53 Cr1 C3 87.96(10) . . ?
C101 Fe2 C100 98.05(11) . . ?
C101 Fe2 C150 91.14(10) . . ?
C100 Fe2 C150 91.88(10) . . ?
C101 Fe2 C92 97.93(10) . . ?
C100 Fe2 C92 156.94(10) . . ?
C150 Fe2 C92 104.30(9) . . ?
C101 Fe2 C93 89.19(10) . . ?
C100 Fe2 C93 124.12(11) . . ?
C150 Fe2 C93 143.56(9) . . ?
C92 Fe2 C93 39.81(9) . . ?
C101 Fe2 C94 116.88(10) . . ?
C100 Fe2 C94 91.61(11) . . ?
C150 Fe2 C94 150.93(9) . . ?
C92 Fe2 C94 66.29(9) . . ?
C93 Fe2 C94 38.94(9) . . ?
C101 Fe2 C90 154.70(10) . . ?
C100 Fe2 C90 93.06(10) . . ?
C150 Fe2 C90 111.22(9) . . ?
C92 Fe2 C90 65.98(9) . . ?
C93 Fe2 C90 65.86(9) . . ?
C94 Fe2 C90 39.76(9) . . ?
C101 Fe2 C91 135.22(10) . . ?
C100 Fe2 C91 126.69(10) . . ?
C150 Fe2 C91 89.29(9) . . ?
C92 Fe2 C91 39.34(8) . . ?
C93 Fe2 C91 65.81(9) . . ?
C94 Fe2 C91 65.79(9) . . ?
C90 Fe2 C91 38.72(9) . . ?
N2 C2 C3 125.2(2) . . ?
N2 C2 B1 147.1(2) . . ?
C3 C2 B1 87.64(16) . . ?
C2 N2 C21 115.7(2) . . ?
N4 B2 N5 127.88(19) . . ?
N4 B2 C150 49.29(13) . . ?
N5 B2 C150 129.34(19) . . ?
N4 B2 C152 138.5(2) . . ?
N5 B2 C152 81.64(16) . . ?
C150 B2 C152 137.76(19) . . ?
C102 Cr2 C103 92.77(11) . . ?
C102 Cr2 C106 90.90(11) . . ?
C103 Cr2 C106 88.13(10) . . ?
C102 Cr2 C104 92.49(11) . . ?
C103 Cr2 C104 89.89(11) . . ?
C106 Cr2 C104 176.15(11) . . ?
C102 Cr2 C105 87.74(10) . . ?
C103 Cr2 C105 178.26(10) . . ?
C106 Cr2 C105 93.53(10) . . ?
C104 Cr2 C105 88.42(11) . . ?
C102 Cr2 C151 174.98(10) . . ?
C103 Cr2 C151 91.81(10) . . ?
C106 Cr2 C151 91.28(9) . . ?
C104 Cr2 C151 85.49(9) . . ?
C105 Cr2 C151 87.62(9) . . ?
N3 C31 C36 110.30(18) . . ?
N3 C31 C32 110.93(18) . . ?
C36 C31 C32 110.43(19) . . ?
N3 C31 H31 108.4 . . ?
C36 C31 H31 108.4 . . ?
C32 C31 H31 108.4 . . ?
C31 C32 C33 109.99(19) . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C32 110.8(2) . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C33 111.4(2) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 111.1(2) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C31 C36 C35 111.1(2) . . ?
C31 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C31 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C44 C40 C41 108.3(2) . . ?
C44 C40 C45 126.2(2) . . ?
C41 C40 C45 125.1(2) . . ?
C44 C40 Fe1 71.26(13) . . ?
C41 C40 Fe1 69.47(13) . . ?
C45 C40 Fe1 130.79(16) . . ?
C42 C41 C40 107.3(2) . . ?
C42 C41 C46 126.9(2) . . ?
C40 C41 C46 125.8(2) . . ?
C42 C41 Fe1 70.19(14) . . ?
C40 C41 Fe1 70.66(13) . . ?
C46 C41 Fe1 127.37(17) . . ?
C41 C42 C43 108.6(2) . . ?
C41 C42 C47 126.3(3) . . ?
C43 C42 C47 125.0(3) . . ?
C41 C42 Fe1 70.79(13) . . ?
C43 C42 Fe1 69.87(13) . . ?
C47 C42 Fe1 128.33(17) . . ?
C44 C43 C42 107.4(2) . . ?
C44 C43 C48 126.7(2) . . ?
C42 C43 C48 125.6(2) . . ?
C44 C43 Fe1 72.06(12) . . ?
C42 C43 Fe1 69.96(13) . . ?
C48 C43 Fe1 127.99(18) . . ?
C40 C44 C43 108.4(2) . . ?
C40 C44 C49 125.8(2) . . ?
C43 C44 C49 125.8(2) . . ?
C40 C44 Fe1 70.04(12) . . ?
C43 C44 Fe1 68.94(13) . . ?
C49 C44 Fe1 128.08(15) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O50 C50 Fe1 178.6(2) . . ?
O51 C51 Fe1 177.6(2) . . ?
O52 C52 Cr1 177.4(2) . . ?
O53 C53 Cr1 177.9(2) . . ?
O54 C54 Cr1 177.1(2) . . ?
O55 C55 Cr1 179.1(2) . . ?
O56 C56 Cr1 178.5(2) . . ?
N4 C61 C66 109.71(18) . . ?
N4 C61 C62 110.54(18) . . ?
C66 C61 C62 111.73(18) . . ?
N4 C61 H61 108.3 . . ?
C66 C61 H61 108.3 . . ?
C62 C61 H61 108.3 . . ?
C61 C62 C63 110.55(19) . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C64 C63 C62 111.0(2) . . ?
C64 C63 H63A 109.4 . . ?
C62 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C62 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C63 C64 C65 111.12(19) . . ?
C63 C64 H64A 109.4 . . ?
C65 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
C65 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C64 C65 C66 110.96(19) . . ?
C64 C65 H65A 109.4 . . ?
C66 C65 H65A 109.4 . . ?
C64 C65 H65B 109.4 . . ?
C66 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C61 C66 C65 110.76(18) . . ?
C61 C66 H66A 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
N5 C71 C72 110.27(18) . . ?
N5 C71 C76 108.68(18) . . ?
C72 C71 C76 111.3(2) . . ?
N5 C71 H71 108.8 . . ?
C72 C71 H71 108.8 . . ?
C76 C71 H71 108.8 . . ?
C71 C72 C73 112.0(2) . . ?
C71 C72 H72A 109.2 . . ?
C73 C72 H72A 109.2 . . ?
C71 C72 H72B 109.2 . . ?
C73 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
C74 C73 C72 111.0(2) . . ?
C74 C73 H73A 109.4 . . ?
C72 C73 H73A 109.4 . . ?
C74 C73 H73B 109.4 . . ?
C72 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
C73 C74 C75 110.4(2) . . ?
C73 C74 H74A 109.6 . . ?
C75 C74 H74A 109.6 . . ?
C73 C74 H74B 109.6 . . ?
C75 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
C74 C75 C76 110.4(2) . . ?
C74 C75 H75A 109.6 . . ?
C76 C75 H75A 109.6 . . ?
C74 C75 H75B 109.6 . . ?
C76 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C71 C76 C75 111.42(19) . . ?
C71 C76 H76A 109.3 . . ?
C75 C76 H76A 109.3 . . ?
C71 C76 H76B 109.3 . . ?
C75 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
N6 C81 C86 110.08(18) . . ?
N6 C81 C82 108.26(18) . . ?
C86 C81 C82 110.19(19) . . ?
N6 C81 H81 109.4 . . ?
C86 C81 H81 109.4 . . ?
C82 C81 H81 109.4 . . ?
C83 C82 C81 111.11(19) . . ?
C83 C82 H82A 109.4 . . ?
C81 C82 H82A 109.4 . . ?
C83 C82 H82B 109.4 . . ?
C81 C82 H82B 109.4 . . ?
H82A C82 H82B 108.0 . . ?
C84 C83 C82 111.6(2) . . ?
C84 C83 H83A 109.3 . . ?
C82 C83 H83A 109.3 . . ?
C84 C83 H83B 109.3 . . ?
C82 C83 H83B 109.3 . . ?
H83A C83 H83B 108.0 . . ?
C83 C84 C85 110.1(2) . . ?
C83 C84 H84A 109.6 . . ?
C85 C84 H84A 109.6 . . ?
C83 C84 H84B 109.6 . . ?
C85 C84 H84B 109.6 . . ?
H84A C84 H84B 108.2 . . ?
C84 C85 C86 111.4(2) . . ?
C84 C85 H85A 109.4 . . ?
C86 C85 H85A 109.4 . . ?
C84 C85 H85B 109.4 . . ?
C86 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
C81 C86 C85 110.8(2) . . ?
C81 C86 H86A 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 108.1 . . ?
C91 C90 C94 108.09(19) . . ?
C91 C90 C95 125.8(2) . . ?
C94 C90 C95 125.7(2) . . ?
C91 C90 Fe2 71.34(13) . . ?
C94 C90 Fe2 69.73(12) . . ?
C95 C90 Fe2 130.41(16) . . ?
C90 C91 C92 108.0(2) . . ?
C90 C91 C96 125.4(2) . . ?
C92 C91 C96 126.6(2) . . ?
C90 C91 Fe2 69.93(12) . . ?
C92 C91 Fe2 68.73(12) . . ?
C96 C91 Fe2 127.92(15) . . ?
C91 C92 C93 107.7(2) . . ?
C91 C92 C97 126.7(2) . . ?
C93 C92 C97 125.2(2) . . ?
C91 C92 Fe2 71.93(12) . . ?
C93 C92 Fe2 70.45(12) . . ?
C97 C92 Fe2 128.78(16) . . ?
C94 C93 C92 108.4(2) . . ?
C94 C93 C98 126.3(2) . . ?
C92 C93 C98 125.2(2) . . ?
C94 C93 Fe2 70.68(13) . . ?
C92 C93 Fe2 69.74(13) . . ?
C98 C93 Fe2 128.82(16) . . ?
C93 C94 C90 107.8(2) . . ?
C93 C94 C99 126.5(2) . . ?
C90 C94 C99 125.5(2) . . ?
C93 C94 Fe2 70.38(13) . . ?
C90 C94 Fe2 70.51(13) . . ?
C99 C94 Fe2 128.63(17) . . ?
C90 C95 H95A 109.5 . . ?
C90 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C90 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C91 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C92 C97 H97A 109.5 . . ?
C92 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C92 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C93 C98 H98A 109.5 . . ?
C93 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C93 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C94 C99 H99A 109.5 . . ?
C94 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C94 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O100 C100 Fe2 177.2(2) . . ?
O101 C101 Fe2 177.0(2) . . ?
O102 C102 Cr2 178.0(2) . . ?
O103 C103 Cr2 179.8(3) . . ?
O104 C104 Cr2 179.2(3) . . ?
O105 C105 Cr2 176.0(2) . . ?
O106 C106 Cr2 178.0(2) . . ?
N4 C150 B2 61.91(15) . . ?
N4 C150 Fe2 140.13(17) . . ?
B2 C150 Fe2 157.93(16) . . ?
N5 C151 C152 93.85(17) . . ?
N5 C151 Cr2 136.48(16) . . ?
C152 C151 Cr2 129.21(15) . . ?
N6 C152 C151 125.2(2) . . ?
N6 C152 B2 147.4(2) . . ?
C151 C152 B2 87.47(16) . . ?
N3 C3 C2 93.34(17) . . ?
N3 C3 Cr1 135.71(16) . . ?
C2 C3 Cr1 130.34(15) . . ?
C3 N3 C31 127.42(19) . . ?
C3 N3 B1 96.03(17) . . ?
C31 N3 B1 136.09(18) . . ?
N1 C11 C16 110.34(18) . . ?
N1 C11 C12 110.25(17) . . ?
C16 C11 C12 111.21(19) . . ?
N1 C11 H11 108.3 . . ?
C16 C11 H11 108.3 . . ?
C12 C11 H11 108.3 . . ?
C13 C12 C11 110.42(19) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.4(2) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 110.9(2) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.1(2) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 110.06(19) . . ?
C11 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C11 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
N2 C21 C26 110.19(19) . . ?
N2 C21 C22 108.33(18) . . ?
C26 C21 C22 110.06(19) . . ?
N2 C21 H21 109.4 . . ?
C26 C21 H21 109.4 . . ?
C22 C21 H21 109.4 . . ?
C23 C22 C21 111.21(19) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C23 C24 C25 110.8(2) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C24 C23 C22 111.0(2) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C25 C26 111.6(2) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C21 C26 C25 111.3(2) . . ?
C21 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C21 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?

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 N3 112.4(3) . . . . ?
C11 N1 B1 N3 -67.8(5) . . . . ?
C11 N1 B1 C1 179.8(5) . . . . ?
C1 N1 B1 C2 -117.9(3) . . . . ?
C11 N1 B1 C2 61.9(6) . . . . ?
C11 N1 C1 B1 -179.9(3) . . . . ?
C11 N1 C1 Fe1 0.6(4) . . . . ?
B1 N1 C1 Fe1 -179.5(2) . . . . ?
N3 B1 C1 N1 -110.9(2) . . . . ?
C2 B1 C1 N1 123.0(3) . . . . ?
N1 B1 C1 Fe1 178.9(5) . . . . ?
N3 B1 C1 Fe1 68.1(6) . . . . ?
C2 B1 C1 Fe1 -58.1(6) . . . . ?
N1 B1 C2 N2 31.1(5) . . . . ?
N3 B1 C2 N2 173.5(4) . . . . ?
C1 B1 C2 N2 -45.8(5) . . . . ?
N1 B1 C2 C3 -149.5(3) . . . . ?
N3 B1 C2 C3 -7.08(14) . . . . ?
C1 B1 C2 C3 133.7(3) . . . . ?
C3 C2 N2 C21 -177.81(19) . . . . ?
B1 C2 N2 C21 1.5(5) . . . . ?
C150 N4 B2 N5 -113.0(3) . . . . ?
C61 N4 B2 N5 68.3(5) . . . . ?
C61 N4 B2 C150 -178.7(4) . . . . ?
C150 N4 B2 C152 120.1(3) . . . . ?
C61 N4 B2 C152 -58.6(5) . . . . ?
C151 N5 B2 N4 -153.7(2) . . . . ?
C71 N5 B2 N4 28.5(4) . . . . ?
C151 N5 B2 C150 141.9(2) . . . . ?
C71 N5 B2 C150 -36.0(4) . . . . ?
C151 N5 B2 C152 -6.04(17) . . . . ?
C71 N5 B2 C152 176.1(2) . . . . ?
N3 C31 C32 C33 179.13(19) . . . . ?
C36 C31 C32 C33 -58.3(3) . . . . ?
C31 C32 C33 C34 56.8(3) . . . . ?
C32 C33 C34 C35 -55.4(3) . . . . ?
C33 C34 C35 C36 54.7(3) . . . . ?
N3 C31 C36 C35 -178.9(2) . . . . ?
C32 C31 C36 C35 58.1(3) . . . . ?
C34 C35 C36 C31 -56.2(3) . . . . ?
C44 C40 C41 C42 0.0(2) . . . . ?
C45 C40 C41 C42 172.9(2) . . . . ?
Fe1 C40 C41 C42 -60.98(15) . . . . ?
C44 C40 C41 C46 -176.3(2) . . . . ?
C45 C40 C41 C46 -3.4(4) . . . . ?
Fe1 C40 C41 C46 122.7(2) . . . . ?
C44 C40 C41 Fe1 60.99(15) . . . . ?
C45 C40 C41 Fe1 -126.1(2) . . . . ?
C40 C41 C42 C43 1.4(2) . . . . ?
C46 C41 C42 C43 177.7(2) . . . . ?
Fe1 C41 C42 C43 -59.87(16) . . . . ?
C40 C41 C42 C47 -174.7(2) . . . . ?
C46 C41 C42 C47 1.5(4) . . . . ?
Fe1 C41 C42 C47 124.0(2) . . . . ?
C40 C41 C42 Fe1 61.28(15) . . . . ?
C46 C41 C42 Fe1 -122.4(2) . . . . ?
C41 C42 C43 C44 -2.3(2) . . . . ?
C47 C42 C43 C44 173.9(2) . . . . ?
Fe1 C42 C43 C44 -62.75(15) . . . . ?
C41 C42 C43 C48 -176.6(2) . . . . ?
C47 C42 C43 C48 -0.3(4) . . . . ?
Fe1 C42 C43 C48 123.0(2) . . . . ?
C41 C42 C43 Fe1 60.45(16) . . . . ?
C47 C42 C43 Fe1 -123.3(2) . . . . ?
C41 C40 C44 C43 -1.4(2) . . . . ?
C45 C40 C44 C43 -174.2(2) . . . . ?
Fe1 C40 C44 C43 58.42(15) . . . . ?
C41 C40 C44 C49 177.0(2) . . . . ?
C45 C40 C44 C49 4.2(4) . . . . ?
Fe1 C40 C44 C49 -123.2(2) . . . . ?
C41 C40 C44 Fe1 -59.87(15) . . . . ?
C45 C40 C44 Fe1 127.3(2) . . . . ?
C42 C43 C44 C40 2.3(2) . . . . ?
C48 C43 C44 C40 176.5(2) . . . . ?
Fe1 C43 C44 C40 -59.09(15) . . . . ?
C42 C43 C44 C49 -176.1(2) . . . . ?
C48 C43 C44 C49 -1.9(4) . . . . ?
Fe1 C43 C44 C49 122.5(2) . . . . ?
C42 C43 C44 Fe1 61.39(15) . . . . ?
C48 C43 C44 Fe1 -124.4(2) . . . . ?
C150 N4 C61 C66 -179.7(2) . . . . ?
B2 N4 C61 C66 -1.5(5) . . . . ?
C150 N4 C61 C62 56.6(3) . . . . ?
B2 N4 C61 C62 -125.1(4) . . . . ?
N4 C61 C62 C63 178.47(18) . . . . ?
C66 C61 C62 C63 56.0(3) . . . . ?
C61 C62 C63 C64 -56.1(3) . . . . ?
C62 C63 C64 C65 56.5(3) . . . . ?
C63 C64 C65 C66 -56.1(3) . . . . ?
N4 C61 C66 C65 -178.68(18) . . . . ?
C62 C61 C66 C65 -55.7(2) . . . . ?
C64 C65 C66 C61 55.4(2) . . . . ?
C151 N5 C71 C72 -128.2(2) . . . . ?
B2 N5 C71 C72 49.2(3) . . . . ?
C151 N5 C71 C76 109.6(2) . . . . ?
B2 N5 C71 C76 -73.1(3) . . . . ?
N5 C71 C72 C73 -173.43(19) . . . . ?
C76 C71 C72 C73 -52.7(3) . . . . ?
C71 C72 C73 C74 55.0(3) . . . . ?
C72 C73 C74 C75 -57.7(3) . . . . ?
C73 C74 C75 C76 58.6(3) . . . . ?
N5 C71 C76 C75 175.3(2) . . . . ?
C72 C71 C76 C75 53.6(3) . . . . ?
C74 C75 C76 C71 -56.7(3) . . . . ?
C152 N6 C81 C86 105.9(2) . . . . ?
C152 N6 C81 C82 -133.6(2) . . . . ?
N6 C81 C82 C83 -176.6(2) . . . . ?
C86 C81 C82 C83 -56.2(3) . . . . ?
C81 C82 C83 C84 56.4(3) . . . . ?
C82 C83 C84 C85 -55.9(3) . . . . ?
C83 C84 C85 C86 56.4(3) . . . . ?
N6 C81 C86 C85 175.90(19) . . . . ?
C82 C81 C86 C85 56.6(3) . . . . ?
C84 C85 C86 C81 -57.4(3) . . . . ?
C94 C90 C91 C92 2.0(2) . . . . ?
C95 C90 C91 C92 174.8(2) . . . . ?
Fe2 C90 C91 C92 -58.35(15) . . . . ?
C94 C90 C91 C96 -176.8(2) . . . . ?
C95 C90 C91 C96 -4.0(4) . . . . ?
Fe2 C90 C91 C96 122.9(2) . . . . ?
C94 C90 C91 Fe2 60.33(15) . . . . ?
C95 C90 C91 Fe2 -126.9(2) . . . . ?
C90 C91 C92 C93 -2.7(2) . . . . ?
C96 C91 C92 C93 176.1(2) . . . . ?
Fe2 C91 C92 C93 -61.75(15) . . . . ?
C90 C91 C92 C97 -175.6(2) . . . . ?
C96 C91 C92 C97 3.2(4) . . . . ?
Fe2 C91 C92 C97 125.3(2) . . . . ?
C90 C91 C92 Fe2 59.10(15) . . . . ?
C96 C91 C92 Fe2 -122.2(2) . . . . ?
C91 C92 C93 C94 2.3(2) . . . . ?
C97 C92 C93 C94 175.4(2) . . . . ?
Fe2 C92 C93 C94 -60.37(15) . . . . ?
C91 C92 C93 C98 -173.4(2) . . . . ?
C97 C92 C93 C98 -0.4(4) . . . . ?
Fe2 C92 C93 C98 123.9(2) . . . . ?
C91 C92 C93 Fe2 62.71(15) . . . . ?
C97 C92 C93 Fe2 -124.3(2) . . . . ?
C92 C93 C94 C90 -1.1(2) . . . . ?
C98 C93 C94 C90 174.6(2) . . . . ?
Fe2 C93 C94 C90 -60.90(15) . . . . ?
C92 C93 C94 C99 -176.1(2) . . . . ?
C98 C93 C94 C99 -0.4(4) . . . . ?
Fe2 C93 C94 C99 124.1(2) . . . . ?
C92 C93 C94 Fe2 59.78(15) . . . . ?
C98 C93 C94 Fe2 -124.5(2) . . . . ?
C91 C90 C94 C93 -0.5(2) . . . . ?
C95 C90 C94 C93 -173.3(2) . . . . ?
Fe2 C90 C94 C93 60.82(15) . . . . ?
C91 C90 C94 C99 174.5(2) . . . . ?
C95 C90 C94 C99 1.7(4) . . . . ?
Fe2 C90 C94 C99 -124.1(2) . . . . ?
C91 C90 C94 Fe2 -61.35(15) . . . . ?
C95 C90 C94 Fe2 125.8(2) . . . . ?
C61 N4 C150 B2 179.1(3) . . . . ?
C61 N4 C150 Fe2 0.4(4) . . . . ?
B2 N4 C150 Fe2 -178.7(3) . . . . ?
N5 B2 C150 N4 110.0(3) . . . . ?
C152 B2 C150 N4 -121.5(3) . . . . ?
N4 B2 C150 Fe2 177.8(5) . . . . ?
N5 B2 C150 Fe2 -72.2(5) . . . . ?
C152 B2 C150 Fe2 56.4(6) . . . . ?
C71 N5 C151 C152 -175.5(2) . . . . ?
B2 N5 C151 C152 6.37(18) . . . . ?
C71 N5 C151 Cr2 12.1(4) . . . . ?
B2 N5 C151 Cr2 -165.97(19) . . . . ?
C81 N6 C152 C151 -179.92(19) . . . . ?
C81 N6 C152 B2 -1.0(5) . . . . ?
N5 C151 C152 N6 173.3(2) . . . . ?
Cr2 C151 C152 N6 -13.5(3) . . . . ?
N5 C151 C152 B2 -6.16(17) . . . . ?
Cr2 C151 C152 B2 167.04(17) . . . . ?
N4 B2 C152 N6 -33.5(5) . . . . ?
N5 B2 C152 N6 -173.9(3) . . . . ?
C150 B2 C152 N6 43.8(5) . . . . ?
N4 B2 C152 C151 145.6(3) . . . . ?
N5 B2 C152 C151 5.25(14) . . . . ?
C150 B2 C152 C151 -137.0(3) . . . . ?
N2 C2 C3 N3 -172.1(2) . . . . ?
B1 C2 C3 N3 8.27(16) . . . . ?
N2 C2 C3 Cr1 15.8(3) . . . . ?
B1 C2 C3 Cr1 -163.80(17) . . . . ?
C2 C3 N3 C31 178.3(2) . . . . ?
Cr1 C3 N3 C31 -10.3(3) . . . . ?
C2 C3 N3 B1 -8.49(17) . . . . ?
Cr1 C3 N3 B1 162.85(19) . . . . ?
C36 C31 N3 C3 140.1(2) . . . . ?
C32 C31 N3 C3 -97.2(2) . . . . ?
C36 C31 N3 B1 -30.1(3) . . . . ?
C32 C31 N3 B1 92.6(3) . . . . ?
N1 B1 N3 C3 157.5(2) . . . . ?
C1 B1 N3 C3 -137.7(2) . . . . ?
C2 B1 N3 C3 8.11(16) . . . . ?
N1 B1 N3 C31 -30.3(4) . . . . ?
C1 B1 N3 C31 34.5(4) . . . . ?
C2 B1 N3 C31 -179.7(2) . . . . ?
C1 N1 C11 C16 109.5(3) . . . . ?
B1 N1 C11 C16 -70.2(5) . . . . ?
C1 N1 C11 C12 -127.3(3) . . . . ?
B1 N1 C11 C12 53.0(5) . . . . ?
N1 C11 C12 C13 -179.6(2) . . . . ?
C16 C11 C12 C13 -56.9(3) . . . . ?
C11 C12 C13 C14 55.8(3) . . . . ?
C12 C13 C14 C15 -55.7(3) . . . . ?
C13 C14 C15 C16 56.2(3) . . . . ?
N1 C11 C16 C15 180.0(2) . . . . ?
C12 C11 C16 C15 57.3(3) . . . . ?
C14 C15 C16 C11 -56.9(3) . . . . ?
C2 N2 C21 C26 -109.8(2) . . . . ?
C2 N2 C21 C22 129.7(2) . . . . ?
N2 C21 C22 C23 177.1(2) . . . . ?
C26 C21 C22 C23 56.6(3) . . . . ?
C25 C24 C23 C22 55.8(3) . . . . ?
C21 C22 C23 C24 -57.0(3) . . . . ?
C23 C24 C25 C26 -55.4(3) . . . . ?
N2 C21 C26 C25 -175.2(2) . . . . ?
C22 C21 C26 C25 -55.8(3) . . . . ?
C24 C25 C26 C21 55.8(3) . . . . ?

_refine_diff_density_max         0.446
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.042

_shelxl_version_number           2014-2


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
