# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_10370
_database_code_depnum_ccdc_archive 'CCDC 1565106'
_audit_update_record             
;
2017-07-27 deposited with the CCDC.
2017-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_audit_creation_date             2016-10-24
_audit_block_code                FNG-NL-115-02
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H27 Fe N6 O, 2(B F4)'
_chemical_formula_sum            'C19 H27 B2 F8 Fe N6 O'
_chemical_formula_weight         584.93

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   10.4169(14)
_cell_length_b                   10.7244(15)
_cell_length_c                   21.330(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2382.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      2.6934
_cell_measurement_theta_max      26.2219

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0300
0.00 0.00 -1.00 0.0300
1.00 0.00 0.00 0.0400
-1.00 0.00 0.00 0.0600
0.00 1.00 0.00 0.0300
0.00 -1.00 0.00 0.0250
1.00 1.00 0.00 0.0350
-1.00 -1.00 0.00 0.0550
1.00 -1.00 0.00 0.0350
0.00 1.00 1.00 0.0250
-1.00 0.00 1.00 0.0500
1.00 0.00 -1.00 0.0250
0.00 -1.00 1.00 0.0260

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             1196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.722
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_absorpt_correction_T_min  0.94789
_exptl_absorpt_correction_T_max  0.96867

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         1\mS
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_detector_area_resol_mean 66.67
_diffrn_reflns_number            64437
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.726
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6951
_reflns_number_gt                6209
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_max     1.000
_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 (Bruker AXS, 2005-2013)'
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS (G. M. Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (G. M. 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)+(0.0914P)²+1.9321P]
 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_abs_structure_details 
;
 Flack x determined using 2534 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.017(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6951
_refine_ls_number_parameters     367
_refine_ls_number_restraints     492
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1555
_refine_ls_wR_factor_gt          0.1475
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.45131(5) 0.52665(5) 0.85533(2) 0.02477(15) Uani 1 1 d . . . . .
N1 N 0.4395(4) 0.5336(3) 0.95338(15) 0.0289(6) Uani 1 1 d . . . . .
C2 C 0.5716(5) 0.5635(4) 0.9745(2) 0.0346(9) Uani 1 1 d . . . . .
H2A H 0.6272 0.4890 0.9703 0.042 Uiso 1 1 calc R U . . .
H2B H 0.5706 0.5889 1.0191 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6234(6) 0.6684(5) 0.9344(3) 0.0431(11) Uani 1 1 d . . . . .
H3A H 0.7175 0.6743 0.9403 0.052 Uiso 1 1 calc R U . . .
H3B H 0.5850 0.7482 0.9484 0.052 Uiso 1 1 calc R U . . .
N4 N 0.5940(4) 0.6486(4) 0.8652(2) 0.0371(9) Uani 1 1 d . . . . .
C5 C 0.5444(7) 0.7660(5) 0.8364(3) 0.0493(12) Uani 1 1 d . . . . .
H5A H 0.5422 0.7574 0.7902 0.059 Uiso 1 1 calc R U . . .
H5B H 0.6020 0.8364 0.8470 0.059 Uiso 1 1 calc R U . . .
C6 C 0.4113(6) 0.7917(4) 0.8608(3) 0.0502(13) Uani 1 1 d . . . . .
H6A H 0.4167 0.8234 0.9043 0.060 Uiso 1 1 calc R U . . .
H6B H 0.3701 0.8567 0.8347 0.060 Uiso 1 1 calc R U . . .
N7 N 0.3308(4) 0.6753(4) 0.8596(2) 0.0372(8) Uani 1 1 d . . . . .
C8 C 0.2570(5) 0.6633(5) 0.9189(2) 0.0413(11) Uani 1 1 d . . . . .
H8A H 0.1921 0.5964 0.9146 0.050 Uiso 1 1 calc R U . . .
H8B H 0.2114 0.7424 0.9278 0.050 Uiso 1 1 calc R U . . .
C9 C 0.3463(5) 0.6329(4) 0.9725(2) 0.0388(10) Uani 1 1 d . . . . .
H9A H 0.3938 0.7089 0.9851 0.047 Uiso 1 1 calc R U . . .
H9B H 0.2958 0.6040 1.0090 0.047 Uiso 1 1 calc R U . . .
C10 C 0.3958(4) 0.4092(4) 0.9741(2) 0.0320(8) Uani 1 1 d . . . . .
H10A H 0.3505 0.4169 1.0147 0.038 Uiso 1 1 calc R U . . .
H10B H 0.4711 0.3543 0.9803 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3078(4) 0.3520(4) 0.9268(2) 0.0286(8) Uani 1 1 d . . . . .
C12 C 0.2290(4) 0.2525(5) 0.9409(2) 0.0374(9) Uani 1 1 d . . . . .
H12 H 0.2217 0.2235 0.9828 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1610(5) 0.1959(5) 0.8934(3) 0.0431(11) Uani 1 1 d . . . . .
H13 H 0.1092 0.1250 0.9021 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1683(5) 0.2421(5) 0.8339(3) 0.0435(11) Uani 1 1 d . . . . .
H14 H 0.1200 0.2054 0.8010 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2469(4) 0.3429(5) 0.8224(2) 0.0340(9) Uani 1 1 d . . . . .
H15 H 0.2515 0.3754 0.7810 0.041 Uiso 1 1 calc R U . . .
N16 N 0.3176(3) 0.3969(3) 0.86783(16) 0.0271(7) Uani 1 1 d . . . . .
C17 C 0.7062(5) 0.5952(5) 0.8331(3) 0.0440(11) Uani 1 1 d . . . . .
H17A H 0.7857 0.6350 0.8487 0.053 Uiso 1 1 calc R U . . .
H17B H 0.7000 0.6109 0.7874 0.053 Uiso 1 1 calc R U . . .
C18 C 0.7110(4) 0.4573(5) 0.8452(2) 0.0371(9) Uani 1 1 d . . . . .
C19 C 0.8222(5) 0.3884(6) 0.8428(2) 0.0466(12) Uani 1 1 d . . . . .
H19 H 0.9021 0.4273 0.8338 0.056 Uiso 1 1 calc R U . . .
C20 C 0.8156(5) 0.2605(5) 0.8539(3) 0.0479(11) Uani 1 1 d . . . . .
H20 H 0.8910 0.2109 0.8529 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6983(5) 0.2072(5) 0.8663(2) 0.0407(10) Uani 1 1 d . . . . .
H21 H 0.6919 0.1204 0.8746 0.049 Uiso 1 1 calc R U . . .
C22 C 0.5901(4) 0.2811(4) 0.8664(2) 0.0325(9) Uani 1 1 d . . . . .
H22 H 0.5089 0.2431 0.8732 0.039 Uiso 1 1 calc R U . . .
N23 N 0.5953(3) 0.4045(3) 0.8574(2) 0.0292(6) Uani 1 1 d . . . . .
C24 C 0.2386(6) 0.6817(6) 0.8060(3) 0.0527(14) Uani 1 1 d . . . . .
H24A H 0.1891 0.6042 0.8040 0.079 Uiso 1 1 calc R U . . .
H24B H 0.2862 0.6931 0.7668 0.079 Uiso 1 1 calc R U . . .
H24C H 0.1801 0.7522 0.8122 0.079 Uiso 1 1 calc R U . . .
N30 N 0.4537(4) 0.5232(4) 0.77420(16) 0.0345(7) Uani 1 1 d . . . . .
O31 O 0.5126(5) 0.5239(6) 0.72900(18) 0.0631(12) Uani 1 1 d . . . . .
B40 B 0.9255(8) 0.9161(10) 0.8336(4) 0.0471(14) Uani 0.599(6) 1 d D . P A 1
F41 F 0.9919(10) 0.9789(13) 0.7875(4) 0.106(4) Uani 0.599(6) 1 d D U P A 1
F42 F 0.9493(13) 0.7939(9) 0.8300(7) 0.142(5) Uani 0.599(6) 1 d D U P A 1
F43 F 0.9484(10) 0.9709(10) 0.8892(3) 0.113(3) Uani 0.599(6) 1 d D U P A 1
F44 F 0.7968(6) 0.9320(9) 0.8218(4) 0.105(3) Uani 0.599(6) 1 d D U P A 1
B50 B -0.0351(8) 0.4845(8) 0.9969(3) 0.045(2) Uani 0.663(7) 1 d D . P B 1
F51 F -0.0368(10) 0.3578(6) 0.9936(4) 0.070(2) Uani 0.663(7) 1 d D U P B 1
F52 F -0.1534(6) 0.5243(7) 1.0179(5) 0.081(3) Uani 0.663(7) 1 d D U P B 1
F53 F -0.0135(9) 0.5326(9) 0.9387(3) 0.140(4) Uani 0.663(7) 1 d D U P B 1
F54 F 0.0618(7) 0.5249(11) 1.0355(4) 0.087(3) Uani 0.663(7) 1 d D U P B 1
B40' B 0.9377(11) 0.9117(13) 0.8350(6) 0.0471(14) Uani 0.401(6) 1 d D . P A 2
F41' F 0.9405(16) 1.0107(18) 0.7937(7) 0.106(4) Uani 0.401(6) 1 d D U P A 2
F42' F 0.9202(18) 0.8055(16) 0.8015(9) 0.142(5) Uani 0.401(6) 1 d D U P A 2
F43' F 0.8368(12) 0.9294(15) 0.8743(5) 0.113(3) Uani 0.401(6) 1 d D U P A 2
F44' F 1.0494(10) 0.9089(14) 0.8670(6) 0.105(3) Uani 0.401(6) 1 d D U P A 2
B50' B -0.0285(14) 0.4823(13) 1.0160(6) 0.045(2) Uani 0.337(7) 1 d D . P B 2
F51' F -0.023(2) 0.3809(13) 0.9784(9) 0.070(2) Uani 0.337(7) 1 d D U P B 2
F52' F -0.1242(14) 0.5599(14) 0.9967(9) 0.081(3) Uani 0.337(7) 1 d D U P B 2
F53' F -0.0500(18) 0.4461(19) 1.0767(6) 0.140(4) Uani 0.337(7) 1 d D U P B 2
F54' F 0.0853(14) 0.545(2) 1.0156(10) 0.087(3) Uani 0.337(7) 1 d D U P B 2


_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 N30 1.731(3) . ?
Fe1 N16 1.987(4) . ?
Fe1 N4 1.991(4) . ?
Fe1 N23 1.992(4) . ?
Fe1 N7 2.031(4) . ?
Fe1 N1 2.096(3) . ?
N1 C10 1.478(6) . ?
N1 C2 1.482(6) . ?
N1 C9 1.498(6) . ?
C2 C3 1.513(7) . ?
C3 N4 1.523(7) . ?
N4 C17 1.472(7) . ?
N4 C5 1.493(7) . ?
C5 C6 1.507(9) . ?
C6 N7 1.503(7) . ?
N7 C8 1.487(6) . ?
N7 C24 1.493(7) . ?
C8 C9 1.509(7) . ?
C10 C11 1.494(6) . ?
C11 N16 1.350(5) . ?
C11 C12 1.379(6) . ?
C12 C13 1.377(7) . ?
C13 C14 1.365(8) . ?
C14 C15 1.378(7) . ?
C15 N16 1.348(5) . ?
C17 C18 1.502(7) . ?
C18 N23 1.357(5) . ?
C18 C19 1.375(7) . ?
C19 C20 1.393(9) . ?
C20 C21 1.375(8) . ?
C21 C22 1.378(6) . ?
C22 N23 1.339(6) . ?
N30 O31 1.143(5) . ?
B40 F42 1.336(8) . ?
B40 F43 1.345(8) . ?
B40 F44 1.374(8) . ?
B40 F41 1.378(8) . ?
B50 F51 1.361(7) . ?
B50 F53 1.365(8) . ?
B50 F54 1.373(7) . ?
B50 F52 1.378(7) . ?
B40' F44' 1.349(9) . ?
B40' F42' 1.357(9) . ?
B40' F43' 1.358(9) . ?
B40' F41' 1.380(9) . ?
B50' F51' 1.352(9) . ?
B50' F52' 1.362(9) . ?
B50' F54' 1.365(9) . ?
B50' F53' 1.370(9) . ?

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
N30 Fe1 N16 97.43(17) . . ?
N30 Fe1 N4 96.27(19) . . ?
N16 Fe1 N4 165.74(17) . . ?
N30 Fe1 N23 89.85(19) . . ?
N16 Fe1 N23 93.68(14) . . ?
N4 Fe1 N23 82.41(15) . . ?
N30 Fe1 N7 94.02(18) . . ?
N16 Fe1 N7 96.35(16) . . ?
N4 Fe1 N7 86.61(18) . . ?
N23 Fe1 N7 168.69(16) . . ?
N30 Fe1 N1 177.34(17) . . ?
N16 Fe1 N1 81.38(14) . . ?
N4 Fe1 N1 85.10(16) . . ?
N23 Fe1 N1 92.60(16) . . ?
N7 Fe1 N1 83.76(16) . . ?
C10 N1 C2 113.0(4) . . ?
C10 N1 C9 111.2(3) . . ?
C2 N1 C9 111.4(4) . . ?
C10 N1 Fe1 106.5(2) . . ?
C2 N1 Fe1 104.9(3) . . ?
C9 N1 Fe1 109.6(3) . . ?
N1 C2 C3 108.7(4) . . ?
C2 C3 N4 111.8(4) . . ?
C17 N4 C5 114.3(4) . . ?
C17 N4 C3 110.2(4) . . ?
C5 N4 C3 110.6(4) . . ?
C17 N4 Fe1 106.7(3) . . ?
C5 N4 Fe1 104.6(3) . . ?
C3 N4 Fe1 110.2(3) . . ?
N4 C5 C6 109.3(4) . . ?
N7 C6 C5 110.8(4) . . ?
C8 N7 C24 108.8(4) . . ?
C8 N7 C6 110.2(4) . . ?
C24 N7 C6 109.5(4) . . ?
C8 N7 Fe1 106.8(3) . . ?
C24 N7 Fe1 113.5(3) . . ?
C6 N7 Fe1 107.9(3) . . ?
N7 C8 C9 110.1(4) . . ?
N1 C9 C8 110.3(4) . . ?
N1 C10 C11 111.0(3) . . ?
N16 C11 C12 121.5(4) . . ?
N16 C11 C10 115.9(4) . . ?
C12 C11 C10 122.4(4) . . ?
C13 C12 C11 119.2(5) . . ?
C14 C13 C12 119.6(4) . . ?
C13 C14 C15 119.0(4) . . ?
N16 C15 C14 122.1(4) . . ?
C15 N16 C11 118.5(4) . . ?
C15 N16 Fe1 125.9(3) . . ?
C11 N16 Fe1 115.3(3) . . ?
N4 C17 C18 109.2(4) . . ?
N23 C18 C19 122.1(5) . . ?
N23 C18 C17 114.5(4) . . ?
C19 C18 C17 123.4(5) . . ?
C18 C19 C20 118.7(5) . . ?
C21 C20 C19 119.1(4) . . ?
C20 C21 C22 119.2(5) . . ?
N23 C22 C21 122.4(4) . . ?
C22 N23 C18 118.4(4) . . ?
C22 N23 Fe1 128.5(3) . . ?
C18 N23 Fe1 113.0(3) . . ?
O31 N30 Fe1 148.3(4) . . ?
F42 B40 F43 116.5(8) . . ?
F42 B40 F44 107.0(7) . . ?
F43 B40 F44 106.2(7) . . ?
F42 B40 F41 110.2(7) . . ?
F43 B40 F41 109.0(7) . . ?
F44 B40 F41 107.4(7) . . ?
F51 B50 F53 109.3(7) . . ?
F51 B50 F54 110.9(6) . . ?
F53 B50 F54 107.7(6) . . ?
F51 B50 F52 108.4(6) . . ?
F53 B50 F52 109.0(7) . . ?
F54 B50 F52 111.5(6) . . ?
F44' B40' F42' 111.3(8) . . ?
F44' B40' F43' 111.0(8) . . ?
F42' B40' F43' 109.8(8) . . ?
F44' B40' F41' 108.8(8) . . ?
F42' B40' F41' 108.2(8) . . ?
F43' B40' F41' 107.7(8) . . ?
F51' B50' F52' 110.1(8) . . ?
F51' B50' F54' 110.9(9) . . ?
F52' B50' F54' 109.3(8) . . ?
F51' B50' F53' 109.8(8) . . ?
F52' B50' F53' 109.8(8) . . ?
F54' B50' F53' 106.7(8) . . ?

_refine_diff_density_max         0.961
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.084

# start Validation Reply Form
_vrf_PLAT987_10370               
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: The Flack x parameter refined to 0.017(5) which represents an almost
perfect value for the refinement of the correct enantiomer in a chiral space
group. We feel that a refinement as an inversion twin does not add any benefit.
;
# end Validation Reply Form

_shelxl_version_number           2013-2

