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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_kaida132

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H22.50 B Cl Cr F4 N4.50 O3'
_chemical_formula_weight         572.21

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   'P b c n'

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

_cell_length_a                   14.5572(8)
_cell_length_b                   13.9044(8)
_cell_length_c                   24.0822(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4874.5(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8820
_exptl_absorpt_correction_T_max  0.9384
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26351
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5560
_reflns_number_gt                4595
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0608P)²+9.4441P] 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         5560
_refine_ls_number_parameters     315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1357
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Cr1 Cr 0.82875(3) 0.21915(3) 0.582948(16) 0.01599(12) Uani 1 1 d . . .
Cl1 Cl 0.82336(4) 0.17080(5) 0.49222(2) 0.02080(15) Uani 1 1 d . . .
F1 F 1.04592(17) 0.57187(15) 0.58520(8) 0.0515(6) Uani 1 1 d . . .
F2 F 1.14639(16) 0.63270(16) 0.64700(9) 0.0545(6) Uani 1 1 d . . .
F3 F 1.18998(17) 0.51190(17) 0.59009(11) 0.0608(7) Uani 1 1 d . . .
F4 F 1.08665(13) 0.48214(14) 0.65878(8) 0.0387(5) Uani 1 1 d . . .
O1 O 0.79309(13) 0.09763(14) 0.61805(8) 0.0242(4) Uani 1 1 d . . .
O2 O 0.7764(3) 0.0236(2) 0.69929(12) 0.1027(17) Uani 1 1 d . . .
O3 O 0.0000 0.1288(7) 0.2500 0.150(3) Uiso 1 2 d S . .
O4 O 0.0146(7) 0.0224(7) 0.1923(4) 0.116(3) Uiso 0.50 1 d P . .
N1 N 0.86784(14) 0.36249(16) 0.57261(8) 0.0170(4) Uani 1 1 d . . .
N2 N 0.70179(15) 0.28134(15) 0.57587(8) 0.0178(4) Uani 1 1 d . . .
N3 N 0.83736(15) 0.25656(17) 0.66202(9) 0.0217(5) Uani 1 1 d . . .
N4 N 0.96973(15) 0.20211(16) 0.58468(8) 0.0193(4) Uani 1 1 d . . .
N5 N 0.8974(5) 0.6311(6) 0.7065(3) 0.0611(19) Uiso 0.50 1 d P . .
C1 C 0.79572(18) 0.40838(19) 0.53722(11) 0.0203(5) Uani 1 1 d . . .
H1 H 0.8072 0.3932 0.4977 0.024 Uiso 1 1 calc R . .
H2 H 0.7978 0.4791 0.5418 0.024 Uiso 1 1 calc R . .
C2 C 0.70297(18) 0.37110(19) 0.55413(10) 0.0191(5) Uani 1 1 d . . .
C3 C 0.62257(19) 0.4221(2) 0.54518(12) 0.0247(6) Uani 1 1 d . . .
H3 H 0.6244 0.4853 0.5301 0.030 Uiso 1 1 calc R . .
C4 C 0.53954(19) 0.3795(2) 0.55852(13) 0.0285(6) Uani 1 1 d . . .
H4 H 0.4837 0.4134 0.5527 0.034 Uiso 1 1 calc R . .
C5 C 0.53795(19) 0.2874(2) 0.58036(12) 0.0265(6) Uani 1 1 d . . .
H5 H 0.4814 0.2571 0.5893 0.032 Uiso 1 1 calc R . .
C6 C 0.62044(18) 0.2405(2) 0.58890(11) 0.0208(5) Uani 1 1 d . . .
H6 H 0.6199 0.1776 0.6044 0.025 Uiso 1 1 calc R . .
C7 C 0.87372(19) 0.41329(19) 0.62809(10) 0.0209(5) Uani 1 1 d . . .
H7 H 0.9338 0.4463 0.6310 0.025 Uiso 1 1 calc R . .
H8 H 0.8250 0.4628 0.6301 0.025 Uiso 1 1 calc R . .
C8 C 0.86322(19) 0.3452(2) 0.67588(11) 0.0233(5) Uani 1 1 d . . .
C9 C 0.8757(2) 0.3680(3) 0.73152(12) 0.0377(8) Uani 1 1 d . . .
H9 H 0.8946 0.4307 0.7424 0.045 Uiso 1 1 calc R . .
C10 C 0.8599(4) 0.2975(3) 0.77054(14) 0.0610(13) Uani 1 1 d . . .
H10 H 0.8680 0.3120 0.8088 0.073 Uiso 1 1 calc R . .
C11 C 0.8325(3) 0.2057(3) 0.75520(15) 0.0627(14) Uani 1 1 d . . .
H11 H 0.8212 0.1574 0.7823 0.075 Uiso 1 1 calc R . .
C12 C 0.8223(2) 0.1868(2) 0.69933(12) 0.0353(7) Uani 1 1 d . . .
C13 C 0.7950(3) 0.0934(3) 0.67234(13) 0.0421(9) Uani 1 1 d . . .
C14 C 0.95918(17) 0.36092(19) 0.54421(10) 0.0202(5) Uani 1 1 d . . .
H12 H 0.9910 0.4230 0.5500 0.024 Uiso 1 1 calc R . .
H13 H 0.9505 0.3516 0.5038 0.024 Uiso 1 1 calc R . .
C15 C 1.01645(17) 0.28034(19) 0.56738(10) 0.0186(5) Uani 1 1 d . . .
C16 C 1.11153(18) 0.2827(2) 0.56808(11) 0.0221(5) Uani 1 1 d . . .
H14 H 1.1437 0.3385 0.5563 0.026 Uiso 1 1 calc R . .
C17 C 1.15900(19) 0.2026(2) 0.58624(11) 0.0244(6) Uani 1 1 d . . .
H15 H 1.2243 0.2026 0.5866 0.029 Uiso 1 1 calc R . .
C18 C 1.11096(19) 0.1223(2) 0.60381(11) 0.0248(6) Uani 1 1 d . . .
H16 H 1.1426 0.0664 0.6161 0.030 Uiso 1 1 calc R . .
C19 C 1.01603(19) 0.1250(2) 0.60309(11) 0.0227(5) Uani 1 1 d . . .
H17 H 0.9826 0.0708 0.6160 0.027 Uiso 1 1 calc R . .
C20 C 0.0546(12) 0.0862(11) 0.2162(6) 0.097(4) Uiso 0.50 1 d P . .
C21 C 0.1113(16) 0.1005(15) 0.2270(9) 0.139(7) Uiso 0.50 1 d P . .
C22 C 0.1406(8) 0.1271(8) 0.1920(5) 0.155(4) Uiso 1 1 d . . .
C23 C 0.9601(3) 0.6388(3) 0.73204(16) 0.0453(8) Uiso 1 1 d . . .
B1 B 1.1187(3) 0.5492(3) 0.62105(14) 0.0303(7) 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
Cr1 O1 1.9593(19) . ?
Cr1 N3 1.978(2) . ?
Cr1 N2 2.047(2) . ?
Cr1 N4 2.066(2) . ?
Cr1 N1 2.088(2) . ?
Cr1 Cl1 2.2875(7) . ?
F1 B1 1.403(4) . ?
F2 B1 1.379(4) . ?
F3 B1 1.379(4) . ?
F4 B1 1.383(4) . ?
O1 C13 1.309(4) . ?
O2 C13 1.199(4) . ?
O3 C20 1.283(15) 4 ?
O3 C20 1.283(15) . ?
O3 C21 1.76(2) 4 ?
O3 C21 1.76(2) . ?
O4 C20 1.207(16) . ?
N1 C1 1.495(3) . ?
N1 C14 1.495(3) . ?
N1 C7 1.514(3) . ?
N2 C6 1.351(3) . ?
N2 C2 1.354(3) . ?
N3 C8 1.331(4) . ?
N3 C12 1.340(4) . ?
N4 C19 1.341(3) . ?
N4 C15 1.349(3) . ?
N5 C23 1.106(8) . ?
C1 C2 1.503(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.384(4) . ?
C4 C5 1.385(4) . ?
C5 C6 1.382(4) . ?
C7 C8 1.498(4) . ?
C8 C9 1.389(4) . ?
C9 C10 1.378(5) . ?
C10 C11 1.388(5) . ?
C11 C12 1.379(5) . ?
C12 C13 1.505(5) . ?
C14 C15 1.504(4) . ?
C15 C16 1.385(4) . ?
C16 C17 1.382(4) . ?
C17 C18 1.384(4) . ?
C18 C19 1.383(4) . ?
C20 C21 0.89(2) . ?
C20 C22 1.494(19) . ?
C21 C22 1.01(2) . ?
C23 C23 1.448(8) 4_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cr1 N3 80.11(9) . . ?
O1 Cr1 N2 99.26(9) . . ?
N3 Cr1 N2 91.50(9) . . ?
O1 Cr1 N4 98.95(9) . . ?
N3 Cr1 N4 87.01(9) . . ?
N2 Cr1 N4 161.19(9) . . ?
O1 Cr1 N1 161.26(8) . . ?
N3 Cr1 N1 81.17(9) . . ?
N2 Cr1 N1 80.38(8) . . ?
N4 Cr1 N1 80.86(9) . . ?
O1 Cr1 Cl1 98.60(6) . . ?
N3 Cr1 Cl1 177.53(7) . . ?
N2 Cr1 Cl1 90.78(6) . . ?
N4 Cr1 Cl1 91.13(6) . . ?
N1 Cr1 Cl1 100.14(6) . . ?
C13 O1 Cr1 117.63(19) . . ?
C20 O3 C20 124.9(16) 4 . ?
C20 O3 C21 29.0(9) 4 4 ?
C20 O3 C21 131.9(12) . 4 ?
C20 O3 C21 131.9(12) 4 . ?
C20 O3 C21 29.0(9) . . ?
C21 O3 C21 154.1(16) 4 . ?
C1 N1 C14 111.70(19) . . ?
C1 N1 C7 110.1(2) . . ?
C14 N1 C7 111.12(19) . . ?
C1 N1 Cr1 106.50(15) . . ?
C14 N1 Cr1 106.44(15) . . ?
C7 N1 Cr1 110.83(15) . . ?
C6 N2 C2 119.3(2) . . ?
C6 N2 Cr1 126.48(18) . . ?
C2 N2 Cr1 114.21(17) . . ?
C8 N3 C12 123.3(2) . . ?
C8 N3 Cr1 120.18(18) . . ?
C12 N3 Cr1 116.4(2) . . ?
C19 N4 C15 119.5(2) . . ?
C19 N4 Cr1 126.68(18) . . ?
C15 N4 Cr1 113.71(17) . . ?
N1 C1 C2 109.2(2) . . ?
N2 C2 C3 121.4(2) . . ?
N2 C2 C1 115.7(2) . . ?
C3 C2 C1 122.7(2) . . ?
C4 C3 C2 118.8(3) . . ?
C3 C4 C5 119.9(3) . . ?
C6 C5 C4 118.6(3) . . ?
N2 C6 C5 121.9(3) . . ?
C8 C7 N1 112.2(2) . . ?
N3 C8 C9 119.4(3) . . ?
N3 C8 C7 114.9(2) . . ?
C9 C8 C7 125.7(3) . . ?
C10 C9 C8 118.3(3) . . ?
C9 C10 C11 121.4(3) . . ?
C12 C11 C10 117.8(3) . . ?
N3 C12 C11 119.9(3) . . ?
N3 C12 C13 112.2(3) . . ?
C11 C12 C13 127.9(3) . . ?
O2 C13 O1 124.9(3) . . ?
O2 C13 C12 121.6(3) . . ?
O1 C13 C12 113.5(3) . . ?
N1 C14 C15 109.5(2) . . ?
N4 C15 C16 121.3(2) . . ?
N4 C15 C14 115.8(2) . . ?
C16 C15 C14 122.8(2) . . ?
C17 C16 C15 119.0(3) . . ?
C16 C17 C18 119.6(3) . . ?
C19 C18 C17 118.6(3) . . ?
N4 C19 C18 121.9(3) . . ?
C21 C20 O4 139(2) . . ?
C21 C20 O3 107(2) . . ?
O4 C20 O3 110.1(15) . . ?
C21 C20 C22 41.3(17) . . ?
O4 C20 C22 119.9(14) . . ?
O3 C20 C22 126.2(13) . . ?
C20 C21 C22 103(3) . . ?
C20 C21 O3 44.4(16) . . ?
C22 C21 O3 125(2) . . ?
C21 C22 C20 35.4(14) . . ?
N5 C23 C23 173.8(5) . 4_756 ?
F3 B1 F2 110.0(3) . . ?
F3 B1 F4 110.8(3) . . ?
F2 B1 F4 111.6(3) . . ?
F3 B1 F1 108.7(3) . . ?
F2 B1 F1 108.1(3) . . ?
F4 B1 F1 107.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cr1 O1 C13 -3.2(2) . . . . ?
N2 Cr1 O1 C13 -93.1(3) . . . . ?
N4 Cr1 O1 C13 82.2(3) . . . . ?
N1 Cr1 O1 C13 -5.7(4) . . . . ?
Cl1 Cr1 O1 C13 174.7(2) . . . . ?
O1 Cr1 N1 C1 -121.1(3) . . . . ?
N3 Cr1 N1 C1 -123.62(16) . . . . ?
N2 Cr1 N1 C1 -30.57(15) . . . . ?
N4 Cr1 N1 C1 148.01(16) . . . . ?
Cl1 Cr1 N1 C1 58.50(15) . . . . ?
O1 Cr1 N1 C14 119.6(3) . . . . ?
N3 Cr1 N1 C14 117.07(16) . . . . ?
N2 Cr1 N1 C14 -149.88(16) . . . . ?
N4 Cr1 N1 C14 28.71(15) . . . . ?
Cl1 Cr1 N1 C14 -60.80(15) . . . . ?
O1 Cr1 N1 C7 -1.3(4) . . . . ?
N3 Cr1 N1 C7 -3.88(16) . . . . ?
N2 Cr1 N1 C7 89.18(16) . . . . ?
N4 Cr1 N1 C7 -92.24(16) . . . . ?
Cl1 Cr1 N1 C7 178.25(15) . . . . ?
O1 Cr1 N2 C6 -4.6(2) . . . . ?
N3 Cr1 N2 C6 -84.8(2) . . . . ?
N4 Cr1 N2 C6 -169.9(2) . . . . ?
N1 Cr1 N2 C6 -165.6(2) . . . . ?
Cl1 Cr1 N2 C6 94.3(2) . . . . ?
O1 Cr1 N2 C2 177.68(16) . . . . ?
N3 Cr1 N2 C2 97.45(18) . . . . ?
N4 Cr1 N2 C2 12.3(4) . . . . ?
N1 Cr1 N2 C2 16.68(17) . . . . ?
Cl1 Cr1 N2 C2 -83.47(16) . . . . ?
O1 Cr1 N3 C8 179.4(2) . . . . ?
N2 Cr1 N3 C8 -81.5(2) . . . . ?
N4 Cr1 N3 C8 79.8(2) . . . . ?
N1 Cr1 N3 C8 -1.4(2) . . . . ?
Cl1 Cr1 N3 C8 120.6(16) . . . . ?
O1 Cr1 N3 C12 3.9(2) . . . . ?
N2 Cr1 N3 C12 103.1(2) . . . . ?
N4 Cr1 N3 C12 -95.7(2) . . . . ?
N1 Cr1 N3 C12 -176.9(2) . . . . ?
Cl1 Cr1 N3 C12 -54.9(17) . . . . ?
O1 Cr1 N4 C19 2.7(2) . . . . ?
N3 Cr1 N4 C19 82.2(2) . . . . ?
N2 Cr1 N4 C19 168.1(2) . . . . ?
N1 Cr1 N4 C19 163.7(2) . . . . ?
Cl1 Cr1 N4 C19 -96.2(2) . . . . ?
O1 Cr1 N4 C15 -174.16(17) . . . . ?
N3 Cr1 N4 C15 -94.67(18) . . . . ?
N2 Cr1 N4 C15 -8.8(4) . . . . ?
N1 Cr1 N4 C15 -13.14(17) . . . . ?
Cl1 Cr1 N4 C15 86.95(17) . . . . ?
C14 N1 C1 C2 155.2(2) . . . . ?
C7 N1 C1 C2 -80.9(2) . . . . ?
Cr1 N1 C1 C2 39.3(2) . . . . ?
C6 N2 C2 C3 0.3(4) . . . . ?
Cr1 N2 C2 C3 178.22(19) . . . . ?
C6 N2 C2 C1 -175.9(2) . . . . ?
Cr1 N2 C2 C1 2.0(3) . . . . ?
N1 C1 C2 N2 -28.4(3) . . . . ?
N1 C1 C2 C3 155.4(2) . . . . ?
N2 C2 C3 C4 -0.5(4) . . . . ?
C1 C2 C3 C4 175.5(3) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C2 N2 C6 C5 0.4(4) . . . . ?
Cr1 N2 C6 C5 -177.2(2) . . . . ?
C4 C5 C6 N2 -0.9(4) . . . . ?
C1 N1 C7 C8 125.6(2) . . . . ?
C14 N1 C7 C8 -110.1(2) . . . . ?
Cr1 N1 C7 C8 8.0(3) . . . . ?
C12 N3 C8 C9 0.0(5) . . . . ?
Cr1 N3 C8 C9 -175.1(2) . . . . ?
C12 N3 C8 C7 -178.3(3) . . . . ?
Cr1 N3 C8 C7 6.6(3) . . . . ?
N1 C7 C8 N3 -9.5(3) . . . . ?
N1 C7 C8 C9 172.3(3) . . . . ?
N3 C8 C9 C10 -0.5(5) . . . . ?
C7 C8 C9 C10 177.6(4) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C9 C10 C11 C12 0.6(8) . . . . ?
C8 N3 C12 C11 0.8(5) . . . . ?
Cr1 N3 C12 C11 176.1(3) . . . . ?
C8 N3 C12 C13 -179.2(3) . . . . ?
Cr1 N3 C12 C13 -3.9(4) . . . . ?
C10 C11 C12 N3 -1.1(7) . . . . ?
C10 C11 C12 C13 178.9(4) . . . . ?
Cr1 O1 C13 O2 -178.8(4) . . . . ?
Cr1 O1 C13 C12 1.9(4) . . . . ?
N3 C12 C13 O2 -177.9(4) . . . . ?
C11 C12 C13 O2 2.1(7) . . . . ?
N3 C12 C13 O1 1.3(5) . . . . ?
C11 C12 C13 O1 -178.7(4) . . . . ?
C1 N1 C14 C15 -155.2(2) . . . . ?
C7 N1 C14 C15 81.4(2) . . . . ?
Cr1 N1 C14 C15 -39.4(2) . . . . ?
C19 N4 C15 C16 0.2(4) . . . . ?
Cr1 N4 C15 C16 177.28(19) . . . . ?
C19 N4 C15 C14 176.4(2) . . . . ?
Cr1 N4 C15 C14 -6.5(3) . . . . ?
N1 C14 C15 N4 31.5(3) . . . . ?
N1 C14 C15 C16 -152.4(2) . . . . ?
N4 C15 C16 C17 0.9(4) . . . . ?
C14 C15 C16 C17 -175.1(2) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C15 N4 C19 C18 -1.4(4) . . . . ?
Cr1 N4 C19 C18 -178.1(2) . . . . ?
C17 C18 C19 N4 1.6(4) . . . . ?
C20 O3 C20 C21 -115(2) 4 . . . ?
C21 O3 C20 C21 -151(2) 4 . . . ?
C20 O3 C20 O4 46.2(10) 4 . . . ?
C21 O3 C20 O4 10(2) 4 . . . ?
C21 O3 C20 O4 161(3) . . . . ?
C20 O3 C20 C22 -156.0(18) 4 . . . ?
C21 O3 C20 C22 167.8(16) 4 . . . ?
C21 O3 C20 C22 -41.2(19) . . . . ?
O4 C20 C21 C22 81(4) . . . . ?
O3 C20 C21 C22 -126.4(19) . . . . ?
O4 C20 C21 O3 -152(4) . . . . ?
C22 C20 C21 O3 126.4(19) . . . . ?
C20 O3 C21 C20 88(3) 4 . . . ?
C21 O3 C21 C20 56(2) 4 . . . ?
C20 O3 C21 C22 160(2) 4 . . . ?
C20 O3 C21 C22 72(3) . . . . ?
C21 O3 C21 C22 128(3) 4 . . . ?
O3 C21 C22 C20 -43.2(19) . . . . ?
O4 C20 C22 C21 -131(3) . . . . ?
O3 C20 C22 C21 73(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.084
_database_code_depnum_ccdc_archive 'CCDC 1017025'
#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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data_Kotani2

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H20 B2 Cr F8 N5 O2'
_chemical_formula_weight         600.04

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'
F F 0.0171 0.0103 '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'

_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                   9.683(4)
_cell_length_b                   22.830(8)
_cell_length_c                   11.317(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.712(4)
_cell_angle_gamma                90
_cell_volume                     2419.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.566
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13223
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.784
_diffrn_reflns_theta_max         28.429
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5584
_reflns_number_gt                4292
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+4.0629P] 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         5584
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_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
Cr1 Cr 1.01121(5) 0.18267(2) 0.72341(4) 0.01583(12) Uani 1 1 d . . . . .
F1 F 0.9574(2) 0.26274(9) 0.76399(18) 0.0347(5) Uani 1 1 d . . . . .
F2 F 0.77673(18) 0.29292(8) 0.59352(15) 0.0262(4) Uani 1 1 d . . . . .
F3 F 0.84133(19) 0.35256(8) 0.76097(17) 0.0288(4) Uani 1 1 d . . . . .
F4 F 0.71687(17) 0.26842(8) 0.76861(15) 0.0254(4) Uani 1 1 d . . . . .
F5 F 0.7504(2) -0.00108(9) 0.69183(17) 0.0386(5) Uani 1 1 d . . . . .
F6 F 0.7115(3) -0.00574(10) 0.88076(19) 0.0471(6) Uani 1 1 d . . . . .
F7 F 0.6359(2) -0.07967(11) 0.7451(2) 0.0509(6) Uani 1 1 d . . . . .
F8 F 0.8726(2) -0.06488(10) 0.8302(2) 0.0456(6) Uani 1 1 d . . . . .
O1 O 1.0722(2) 0.20305(9) 0.57638(19) 0.0209(4) Uani 1 1 d . . . . .
O2 O 1.1513(2) 0.16671(10) 0.42183(19) 0.0251(5) Uani 1 1 d . . . . .
N1 N 0.9635(2) 0.13459(11) 0.8639(2) 0.0185(5) Uani 1 1 d . . . . .
N2 N 1.1968(2) 0.19507(11) 0.8554(2) 0.0213(5) Uani 1 1 d . . . . .
N3 N 1.0769(2) 0.10543(11) 0.6827(2) 0.0176(5) Uani 1 1 d . . . . .
N4 N 0.8069(2) 0.15899(11) 0.6366(2) 0.0176(5) Uani 1 1 d . . . . .
N5 N 0.6083(3) -0.07787(13) 1.1310(3) 0.0355(7) Uani 1 1 d . . . . .
C1 C 1.0376(3) 0.16571(14) 0.9782(3) 0.0228(6) Uani 1 1 d . . . . .
H1 H 1.0448 0.1397 1.0495 0.027 Uiso 1 1 calc R U . . .
H2 H 0.9828 0.2010 0.9891 0.027 Uiso 1 1 calc R U . . .
C2 C 1.1850(3) 0.18314(13) 0.9693(3) 0.0222(6) Uani 1 1 d . . . . .
C3 C 1.2992(3) 0.19001(15) 1.0706(3) 0.0317(8) Uani 1 1 d . . . . .
H3 H 1.2902 0.1804 1.1500 0.038 Uiso 1 1 calc R U . . .
C4 C 1.4268(4) 0.21126(16) 1.0537(4) 0.0382(9) Uani 1 1 d . . . . .
H4 H 1.5056 0.2177 1.1221 0.046 Uiso 1 1 calc R U . . .
C5 C 1.4388(3) 0.22294(15) 0.9374(4) 0.0368(9) Uani 1 1 d . . . . .
H5 H 1.5260 0.2372 0.9247 0.044 Uiso 1 1 calc R U . . .
C6 C 1.3227(3) 0.21373(14) 0.8393(3) 0.0274(7) Uani 1 1 d . . . . .
H6 H 1.3318 0.2207 0.7588 0.033 Uiso 1 1 calc R U . . .
C7 C 1.0209(3) 0.07263(13) 0.8645(3) 0.0213(6) Uani 1 1 d . . . . .
H7 H 1.1030 0.0676 0.9364 0.026 Uiso 1 1 calc R U . . .
H8 H 0.9458 0.0445 0.8722 0.026 Uiso 1 1 calc R U . . .
C8 C 1.0673(3) 0.05907(13) 0.7508(3) 0.0199(6) Uani 1 1 d . . . . .
C9 C 1.1073(3) 0.00419(13) 0.7175(3) 0.0236(6) Uani 1 1 d . . . . .
H9 H 1.0989 -0.0296 0.7641 0.028 Uiso 1 1 calc R U . . .
C10 C 1.1596(3) 0.00007(14) 0.6145(3) 0.0259(7) Uani 1 1 d . . . . .
H10 H 1.1889 -0.0369 0.5910 0.031 Uiso 1 1 calc R U . . .
C11 C 1.1697(3) 0.04967(14) 0.5450(3) 0.0244(6) Uani 1 1 d . . . . .
H11 H 1.2061 0.0471 0.4748 0.029 Uiso 1 1 calc R U . . .
C12 C 1.1255(3) 0.10200(13) 0.5814(3) 0.0196(6) Uani 1 1 d . . . . .
C13 C 1.1189(3) 0.16091(13) 0.5190(3) 0.0190(6) Uani 1 1 d . . . . .
C14 C 0.8041(3) 0.13541(14) 0.8440(3) 0.0225(6) Uani 1 1 d . . . . .
H12 H 0.7756 0.1709 0.8821 0.027 Uiso 1 1 calc R U . . .
H13 H 0.7736 0.1007 0.8833 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7317(3) 0.13510(13) 0.7098(3) 0.0198(6) Uani 1 1 d . . . . .
C16 C 0.5944(3) 0.11380(14) 0.6620(3) 0.0264(7) Uani 1 1 d . . . . .
H14 H 0.5418 0.0977 0.7145 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5355(3) 0.11631(15) 0.5378(3) 0.0300(7) Uani 1 1 d . . . . .
H15 H 0.4418 0.1018 0.5039 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6142(3) 0.14019(14) 0.4627(3) 0.0258(7) Uani 1 1 d . . . . .
H16 H 0.5759 0.1419 0.3767 0.031 Uiso 1 1 calc R U . . .
C19 C 0.7487(3) 0.16136(14) 0.5154(3) 0.0216(6) Uani 1 1 d . . . . .
H17 H 0.8024 0.1782 0.4645 0.026 Uiso 1 1 calc R U . . .
C20 C 0.5221(3) -0.07519(14) 1.0407(3) 0.0284(7) Uani 1 1 d . . . . .
C21 C 0.4119(4) -0.07245(16) 0.9261(3) 0.0343(8) Uani 1 1 d . . . . .
H18 H 0.4566 -0.0676 0.8582 0.051 Uiso 1 1 calc R U . . .
H19 H 0.3487 -0.0391 0.9281 0.051 Uiso 1 1 calc R U . . .
H20 H 0.3561 -0.1088 0.9150 0.051 Uiso 1 1 calc R U . . .
B1 B 0.7399(4) -0.03813(17) 0.7853(3) 0.0271(8) Uani 1 1 d . . . . .
B2 B 0.8210(3) 0.29526(16) 0.7200(3) 0.0213(7) 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
Cr1 O1 1.958(2) . ?
Cr1 N3 1.968(2) . ?
Cr1 F1 1.986(2) . ?
Cr1 N2 2.044(2) . ?
Cr1 N4 2.046(2) . ?
Cr1 N1 2.079(2) . ?
F1 B2 1.486(4) . ?
F2 B2 1.387(4) . ?
F3 B2 1.385(4) . ?
F4 B2 1.406(4) . ?
F5 B1 1.378(4) . ?
F6 B1 1.393(4) . ?
F7 B1 1.374(4) . ?
F8 B1 1.397(4) . ?
O1 C13 1.304(4) . ?
O2 C13 1.225(3) . ?
N1 C1 1.490(4) . ?
N1 C14 1.502(4) . ?
N1 C7 1.519(4) . ?
N2 C6 1.347(4) . ?
N2 C2 1.350(4) . ?
N3 C8 1.326(4) . ?
N3 C12 1.348(4) . ?
N4 C19 1.345(4) . ?
N4 C15 1.349(4) . ?
N5 C20 1.145(4) . ?
C1 C2 1.509(4) . ?
C2 C3 1.385(4) . ?
C3 C4 1.385(5) . ?
C4 C5 1.377(6) . ?
C5 C6 1.381(5) . ?
C7 C8 1.499(4) . ?
C8 C9 1.391(4) . ?
C9 C10 1.387(4) . ?
C10 C11 1.396(5) . ?
C11 C12 1.367(4) . ?
C12 C13 1.513(4) . ?
C14 C15 1.502(4) . ?
C15 C16 1.389(4) . ?
C16 C17 1.378(5) . ?
C17 C18 1.389(5) . ?
C18 C19 1.375(4) . ?
C20 C21 1.456(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cr1 N3 80.16(9) . . ?
O1 Cr1 F1 97.54(9) . . ?
N3 Cr1 F1 176.20(9) . . ?
O1 Cr1 N2 100.91(10) . . ?
N3 Cr1 N2 91.07(10) . . ?
F1 Cr1 N2 86.39(9) . . ?
O1 Cr1 N4 96.81(9) . . ?
N3 Cr1 N4 88.94(10) . . ?
F1 Cr1 N4 94.35(9) . . ?
N2 Cr1 N4 162.02(10) . . ?
O1 Cr1 N1 161.69(9) . . ?
N3 Cr1 N1 81.58(10) . . ?
F1 Cr1 N1 100.77(9) . . ?
N2 Cr1 N1 80.73(10) . . ?
N4 Cr1 N1 81.48(9) . . ?
B2 F1 Cr1 130.18(18) . . ?
C13 O1 Cr1 117.74(18) . . ?
C1 N1 C14 112.0(2) . . ?
C1 N1 C7 110.2(2) . . ?
C14 N1 C7 111.9(2) . . ?
C1 N1 Cr1 105.08(18) . . ?
C14 N1 Cr1 107.33(17) . . ?
C7 N1 Cr1 110.04(17) . . ?
C6 N2 C2 119.5(3) . . ?
C6 N2 Cr1 127.0(2) . . ?
C2 N2 Cr1 113.44(19) . . ?
C8 N3 C12 122.6(3) . . ?
C8 N3 Cr1 120.33(19) . . ?
C12 N3 Cr1 117.03(19) . . ?
C19 N4 C15 119.4(3) . . ?
C19 N4 Cr1 125.6(2) . . ?
C15 N4 Cr1 114.76(19) . . ?
N1 C1 C2 108.9(2) . . ?
N2 C2 C3 121.6(3) . . ?
N2 C2 C1 115.3(2) . . ?
C3 C2 C1 123.0(3) . . ?
C2 C3 C4 118.6(3) . . ?
C5 C4 C3 119.6(3) . . ?
C4 C5 C6 119.4(3) . . ?
N2 C6 C5 121.2(3) . . ?
C8 C7 N1 112.2(2) . . ?
N3 C8 C9 119.8(3) . . ?
N3 C8 C7 114.5(3) . . ?
C9 C8 C7 125.7(3) . . ?
C10 C9 C8 118.3(3) . . ?
C9 C10 C11 120.7(3) . . ?
C12 C11 C10 117.8(3) . . ?
N3 C12 C11 120.7(3) . . ?
N3 C12 C13 111.3(2) . . ?
C11 C12 C13 128.0(3) . . ?
O2 C13 O1 124.6(3) . . ?
O2 C13 C12 121.7(3) . . ?
O1 C13 C12 113.7(2) . . ?
N1 C14 C15 110.5(2) . . ?
N4 C15 C16 120.9(3) . . ?
N4 C15 C14 115.6(2) . . ?
C16 C15 C14 123.4(3) . . ?
C17 C16 C15 119.4(3) . . ?
C16 C17 C18 119.4(3) . . ?
C19 C18 C17 118.6(3) . . ?
N4 C19 C18 122.2(3) . . ?
N5 C20 C21 179.3(4) . . ?
F7 B1 F5 111.1(3) . . ?
F7 B1 F6 110.5(3) . . ?
F5 B1 F6 109.7(3) . . ?
F7 B1 F8 110.4(3) . . ?
F5 B1 F8 107.9(3) . . ?
F6 B1 F8 107.2(3) . . ?
F3 B2 F2 111.2(3) . . ?
F3 B2 F4 109.6(3) . . ?
F2 B2 F4 108.8(2) . . ?
F3 B2 F1 108.7(2) . . ?
F2 B2 F1 110.0(2) . . ?
F4 B2 F1 108.4(2) . . ?

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
C14 N1 C1 C2 -158.9(2) . . . . ?
C7 N1 C1 C2 75.9(3) . . . . ?
Cr1 N1 C1 C2 -42.6(3) . . . . ?
C6 N2 C2 C3 0.5(4) . . . . ?
Cr1 N2 C2 C3 -178.9(2) . . . . ?
C6 N2 C2 C1 176.8(3) . . . . ?
Cr1 N2 C2 C1 -2.5(3) . . . . ?
N1 C1 C2 N2 31.3(4) . . . . ?
N1 C1 C2 C3 -152.5(3) . . . . ?
N2 C2 C3 C4 1.9(5) . . . . ?
C1 C2 C3 C4 -174.2(3) . . . . ?
C2 C3 C4 C5 -2.3(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C2 N2 C6 C5 -2.4(5) . . . . ?
Cr1 N2 C6 C5 176.9(2) . . . . ?
C4 C5 C6 N2 1.9(5) . . . . ?
C1 N1 C7 C8 -127.5(3) . . . . ?
C14 N1 C7 C8 107.1(3) . . . . ?
Cr1 N1 C7 C8 -12.1(3) . . . . ?
C12 N3 C8 C9 -0.5(4) . . . . ?
Cr1 N3 C8 C9 176.7(2) . . . . ?
C12 N3 C8 C7 175.8(2) . . . . ?
Cr1 N3 C8 C7 -7.0(3) . . . . ?
N1 C7 C8 N3 12.6(3) . . . . ?
N1 C7 C8 C9 -171.4(3) . . . . ?
N3 C8 C9 C10 1.5(4) . . . . ?
C7 C8 C9 C10 -174.4(3) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C8 N3 C12 C11 -1.0(4) . . . . ?
Cr1 N3 C12 C11 -178.3(2) . . . . ?
C8 N3 C12 C13 177.5(2) . . . . ?
Cr1 N3 C12 C13 0.2(3) . . . . ?
C10 C11 C12 N3 1.5(4) . . . . ?
C10 C11 C12 C13 -176.8(3) . . . . ?
Cr1 O1 C13 O2 174.9(2) . . . . ?
Cr1 O1 C13 C12 -3.1(3) . . . . ?
N3 C12 C13 O2 -176.3(3) . . . . ?
C11 C12 C13 O2 2.1(5) . . . . ?
N3 C12 C13 O1 1.9(3) . . . . ?
C11 C12 C13 O1 -179.7(3) . . . . ?
C1 N1 C14 C15 149.3(2) . . . . ?
C7 N1 C14 C15 -86.4(3) . . . . ?
Cr1 N1 C14 C15 34.4(3) . . . . ?
C19 N4 C15 C16 -1.0(4) . . . . ?
Cr1 N4 C15 C16 -176.1(2) . . . . ?
C19 N4 C15 C14 -178.9(3) . . . . ?
Cr1 N4 C15 C14 6.0(3) . . . . ?
N1 C14 C15 N4 -27.7(4) . . . . ?
N1 C14 C15 C16 154.6(3) . . . . ?
N4 C15 C16 C17 1.1(5) . . . . ?
C14 C15 C16 C17 178.8(3) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C15 N4 C19 C18 0.0(4) . . . . ?
Cr1 N4 C19 C18 174.6(2) . . . . ?
C17 C18 C19 N4 0.9(5) . . . . ?
Cr1 F1 B2 F3 -171.75(16) . . . . ?
Cr1 F1 B2 F2 -49.8(3) . . . . ?
Cr1 F1 B2 F4 69.1(3) . . . . ?

_refine_diff_density_max         0.621
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.080

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1017026'
