# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1535085'
_audit_update_record             
;
2017-04-20 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H28 B2 Cu F8 N4'
_chemical_formula_weight         633.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

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

_cell_length_a                   16.2943(3)
_cell_length_b                   16.7239(3)
_cell_length_c                   10.50200(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2861.84(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             1292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.759
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.778
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_T_max  0.7783
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            41723
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.973
_diffrn_reflns_theta_max         68.218
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2627
_reflns_number_gt                2249
_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       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0699P)²+1.8204P] 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     SHELXL
_refine_ls_extinction_coef       0.00060(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2627
_refine_ls_number_parameters     216
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cu1 Cu 0.0000 0.5000 0.5000 0.0323(2) Uani 1 2 d S . P . .
F1 F 0.09192(9) 0.54419(8) 0.32459(13) 0.0488(4) Uani 1 1 d D . . . .
F3A F 0.1789(8) 0.6377(6) 0.2594(6) 0.124(5) Uani 0.478(15) 1 d D . P . .
F4B F 0.1082(7) 0.6522(3) 0.1946(7) 0.101(3) Uani 0.522(15) 1 d D . P . .
F2 F 0.14860(15) 0.53193(12) 0.12807(16) 0.0878(7) Uani 1 1 d D . . . .
N1 N 0.08135(11) 0.54371(11) 0.62797(17) 0.0348(4) Uani 1 1 d . . . . .
N2 N 0.05519(12) 0.39099(11) 0.49640(16) 0.0356(4) Uani 1 1 d . . . . .
C1 C 0.05766(16) 0.55568(17) 0.7482(2) 0.0470(6) Uani 1 1 d . . . . .
H1 H 0.0061 0.5374 0.7728 0.056 Uiso 1 1 calc R U . . .
C2 C 0.10531(16) 0.59355(16) 0.8373(2) 0.0475(6) Uani 1 1 d . . . . .
H2 H 0.0858 0.6003 0.9199 0.057 Uiso 1 1 calc R U . . .
C3 C 0.18208(15) 0.62169(13) 0.8048(2) 0.0374(5) Uani 1 1 d . . . . .
C4 C 0.20735(17) 0.60790(16) 0.6811(2) 0.0484(6) Uani 1 1 d . . . . .
H4 H 0.2591 0.6246 0.6551 0.058 Uiso 1 1 calc R U . . .
C5 C 0.15632(15) 0.56950(16) 0.5959(2) 0.0461(6) Uani 1 1 d . . . . .
H5 H 0.1747 0.5612 0.5132 0.055 Uiso 1 1 calc R U . . .
C6 C 0.01776(18) 0.32834(16) 0.5507(3) 0.0514(7) Uani 1 1 d . . . . .
H6 H -0.0290 0.3377 0.5992 0.062 Uiso 1 1 calc R U . . .
C7 C 0.04504(18) 0.25086(16) 0.5384(3) 0.0532(7) Uani 1 1 d . . . . .
H7 H 0.0169 0.2094 0.5781 0.064 Uiso 1 1 calc R U . . .
C8 C 0.11406(15) 0.23463(14) 0.4671(2) 0.0404(6) Uani 1 1 d . . . . .
C9 C 0.15389(15) 0.29948(14) 0.4131(2) 0.0415(6) Uani 1 1 d . . . . .
H9 H 0.2016 0.2917 0.3660 0.050 Uiso 1 1 calc R U . . .
C10 C 0.12298(14) 0.37565(14) 0.4290(2) 0.0393(5) Uani 1 1 d . . . . .
H10 H 0.1505 0.4182 0.3911 0.047 Uiso 1 1 calc R U . . .
C11 C 0.23552(16) 0.66347(15) 0.9009(2) 0.0424(6) Uani 1 1 d . . . . .
H11A H 0.2039 0.6728 0.9777 0.051 Uiso 1 1 calc R U . . .
H11B H 0.2518 0.7151 0.8671 0.051 Uiso 1 1 calc R U . . .
C12 C 0.31199(16) 0.61595(14) 0.9344(3) 0.0448(6) Uani 1 1 d . . . . .
H12A H 0.3491 0.6162 0.8622 0.054 Uiso 1 1 calc R U . . .
H12B H 0.2967 0.5609 0.9513 0.054 Uiso 1 1 calc R U . . .
C13 C 0.14338(18) 0.14990(14) 0.4489(3) 0.0487(6) Uani 1 1 d . . . . .
H13A H 0.1801 0.1481 0.3763 0.058 Uiso 1 1 calc R U . . .
H13B H 0.0966 0.1162 0.4297 0.058 Uiso 1 1 calc R U . . .
B1A B 0.1241(4) 0.5826(3) 0.2202(4) 0.050(3) Uani 0.478(15) 1 d D . P . .
F4A F 0.0596(7) 0.6216(7) 0.1660(6) 0.113(4) Uani 0.478(15) 1 d D . P . .
F3B F 0.2148(3) 0.5885(7) 0.2817(5) 0.108(3) Uani 0.522(15) 1 d D . P . .
B1B B 0.1387(3) 0.5802(3) 0.2303(4) 0.034(2) Uani 0.522(15) 1 d D . P . .


_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
Cu1 N1 2.0242(18) 5_566 ?
Cu1 N1 2.0243(18) . ?
Cu1 N2 2.0332(18) . ?
Cu1 N2 2.0332(18) 5_566 ?
F1 B1A 1.375(4) . ?
F1 B1B 1.387(4) . ?
F3A F3B 1.035(9) . ?
F3A B1B 1.204(6) . ?
F3A B1A 1.349(4) . ?
F3A F4B 1.360(9) . ?
F4B F4A 0.990(8) . ?
F4B B1A 1.223(7) . ?
F4B B1B 1.356(4) . ?
F2 B1A 1.346(4) . ?
F2 B1B 1.352(4) . ?
N1 C1 1.336(3) . ?
N1 C5 1.338(3) . ?
N2 C10 1.337(3) . ?
N2 C6 1.340(3) . ?
C1 C2 1.371(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(3) . ?
C3 C11 1.505(3) . ?
C4 C5 1.380(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.376(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(4) . ?
C8 C13 1.508(3) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.519(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.534(3) 7_667 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C12 1.534(3) 7_657 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
B1A F4A 1.361(5) . ?
B1A F3B 1.616(7) . ?
F4A B1B 1.611(7) . ?
F3B B1B 1.360(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
N1 Cu1 N1 180.0 5_566 . ?
N1 Cu1 N2 87.33(7) 5_566 . ?
N1 Cu1 N2 92.67(7) . . ?
N1 Cu1 N2 92.67(7) 5_566 5_566 ?
N1 Cu1 N2 87.33(7) . 5_566 ?
N2 Cu1 N2 180.0 . 5_566 ?
B1A F1 B1B 11.0(4) . . ?
F3B F3A B1B 74.4(5) . . ?
F3B F3A B1A 84.3(5) . . ?
B1B F3A B1A 9.9(4) . . ?
F3B F3A F4B 137.2(6) . . ?
B1B F3A F4B 63.5(4) . . ?
B1A F3A F4B 53.7(3) . . ?
F4A F4B B1A 75.1(4) . . ?
F4A F4B B1B 85.2(5) . . ?
B1A F4B B1B 10.1(4) . . ?
F4A F4B F3A 137.5(5) . . ?
B1A F4B F3A 62.7(4) . . ?
B1B F4B F3A 52.6(4) . . ?
B1A F2 B1B 11.2(4) . . ?
C1 N1 C5 116.9(2) . . ?
C1 N1 Cu1 119.51(16) . . ?
C5 N1 Cu1 123.18(16) . . ?
C10 N2 C6 116.8(2) . . ?
C10 N2 Cu1 123.18(16) . . ?
C6 N2 Cu1 119.47(17) . . ?
N1 C1 C2 123.4(2) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 116.5(2) . . ?
C2 C3 C11 121.1(2) . . ?
C4 C3 C11 122.4(2) . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 122.5(2) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 C7 123.3(3) . . ?
N2 C6 H6 118.3 . . ?
C7 C6 H6 118.3 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 116.8(2) . . ?
C7 C8 C13 120.8(2) . . ?
C9 C8 C13 122.4(2) . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N2 C10 C9 122.9(2) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C3 C11 C12 112.8(2) . . ?
C3 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C3 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 112.4(2) . 7_667 ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 7_667 . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 7_667 . ?
H12A C12 H12B 107.9 . . ?
C8 C13 C12 113.4(2) . 7_657 ?
C8 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 7_657 . ?
C8 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 7_657 . ?
H13A C13 H13B 107.7 . . ?
F4B B1A F2 120.3(4) . . ?
F4B B1A F3A 63.6(5) . . ?
F2 B1A F3A 116.9(5) . . ?
F4B B1A F4A 44.7(4) . . ?
F2 B1A F4A 103.3(4) . . ?
F3A B1A F4A 108.2(5) . . ?
F4B B1A F1 122.7(4) . . ?
F2 B1A F1 113.1(3) . . ?
F3A B1A F1 109.2(4) . . ?
F4A B1A F1 105.3(4) . . ?
F4B B1A F3B 102.8(5) . . ?
F2 B1A F3B 93.1(4) . . ?
F3A B1A F3B 39.6(4) . . ?
F4A B1A F3B 147.5(5) . . ?
F1 B1A F3B 93.4(4) . . ?
F4B F4A B1A 60.2(4) . . ?
F4B F4A B1B 57.0(3) . . ?
B1A F4A B1B 3.2(3) . . ?
F3A F3B B1B 58.5(3) . . ?
F3A F3B B1A 56.1(3) . . ?
B1B F3B B1A 2.4(3) . . ?
F3A B1B F2 127.8(5) . . ?
F3A B1B F4B 63.8(5) . . ?
F2 B1B F4B 110.8(4) . . ?
F3A B1B F3B 47.1(5) . . ?
F2 B1B F3B 105.5(4) . . ?
F4B B1B F3B 110.6(5) . . ?
F3A B1B F1 117.7(4) . . ?
F2 B1B F1 112.0(3) . . ?
F4B B1B F1 112.4(4) . . ?
F3B B1B F1 105.2(4) . . ?
F3A B1B F4A 101.5(5) . . ?
F2 B1B F4A 91.1(4) . . ?
F4B B1B F4A 37.8(3) . . ?
F3B B1B F4A 148.4(5) . . ?
F1 B1B F4A 92.7(4) . . ?

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
F3B F3A F4B F4A 20.1(19) . . . . ?
B1B F3A F4B F4A 8.6(11) . . . . ?
B1A F3A F4B F4A 7.1(10) . . . . ?
F3B F3A F4B B1A 13.0(11) . . . . ?
B1B F3A F4B B1A 1.5(3) . . . . ?
F3B F3A F4B B1B 11.5(10) . . . . ?
B1A F3A F4B B1B -1.5(3) . . . . ?
C5 N1 C1 C2 1.1(4) . . . . ?
Cu1 N1 C1 C2 -172.1(2) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C1 C2 C3 C11 180.0(2) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C11 C3 C4 C5 -179.9(2) . . . . ?
C1 N1 C5 C4 -1.0(4) . . . . ?
Cu1 N1 C5 C4 172.0(2) . . . . ?
C3 C4 C5 N1 -0.3(4) . . . . ?
C10 N2 C6 C7 -1.0(4) . . . . ?
Cu1 N2 C6 C7 171.1(2) . . . . ?
N2 C6 C7 C8 -0.1(5) . . . . ?
C6 C7 C8 C9 1.4(4) . . . . ?
C6 C7 C8 C13 -178.0(3) . . . . ?
C7 C8 C9 C10 -1.7(4) . . . . ?
C13 C8 C9 C10 177.8(2) . . . . ?
C6 N2 C10 C9 0.8(4) . . . . ?
Cu1 N2 C10 C9 -171.06(18) . . . . ?
C8 C9 C10 N2 0.6(4) . . . . ?
C2 C3 C11 C12 112.9(3) . . . . ?
C4 C3 C11 C12 -65.7(3) . . . . ?
C3 C11 C12 C13 -168.2(2) . . . 7_667 ?
C7 C8 C13 C12 -77.0(3) . . . 7_657 ?
C9 C8 C13 C12 103.6(3) . . . 7_657 ?
F4A F4B B1A F2 77.8(7) . . . . ?
B1B F4B B1A F2 -100.2(17) . . . . ?
F3A F4B B1A F2 -107.2(6) . . . . ?
F4A F4B B1A F3A -175.0(7) . . . . ?
B1B F4B B1A F3A 6.9(16) . . . . ?
B1B F4B B1A F4A -178.0(17) . . . . ?
F3A F4B B1A F4A 175.0(7) . . . . ?
F4A F4B B1A F1 -78.3(7) . . . . ?
B1B F4B B1A F1 103.7(17) . . . . ?
F3A F4B B1A F1 96.8(6) . . . . ?
F4A F4B B1A F3B 179.2(6) . . . . ?
B1B F4B B1A F3B 1.1(14) . . . . ?
F3A F4B B1A F3B -5.8(5) . . . . ?
B1B F2 B1A F4B 116.7(17) . . . . ?
B1B F2 B1A F3A 43.0(14) . . . . ?
B1B F2 B1A F4A 161.6(17) . . . . ?
B1B F2 B1A F1 -85.1(15) . . . . ?
B1B F2 B1A F3B 9.9(14) . . . . ?
F3B F3A B1A F4B -171.1(7) . . . . ?
B1B F3A B1A F4B -172.0(18) . . . . ?
F3B F3A B1A F2 -58.8(7) . . . . ?
B1B F3A B1A F2 -59.7(16) . . . . ?
F4B F3A B1A F2 112.3(6) . . . . ?
F3B F3A B1A F4A -174.8(6) . . . . ?
B1B F3A B1A F4A -175.7(18) . . . . ?
F4B F3A B1A F4A -3.7(5) . . . . ?
F3B F3A B1A F1 71.1(7) . . . . ?
B1B F3A B1A F1 70.2(16) . . . . ?
F4B F3A B1A F1 -117.7(5) . . . . ?
B1B F3A B1A F3B -0.9(16) . . . . ?
F4B F3A B1A F3B 171.1(7) . . . . ?
B1B F1 B1A F4B -118.3(17) . . . . ?
B1B F1 B1A F2 84.1(15) . . . . ?
B1B F1 B1A F3A -47.9(14) . . . . ?
B1B F1 B1A F4A -163.8(17) . . . . ?
B1B F1 B1A F3B -10.8(13) . . . . ?
B1B F4B F4A B1A 0.3(3) . . . . ?
F3A F4B F4A B1A -6.5(10) . . . . ?
B1A F4B F4A B1B -0.3(3) . . . . ?
F3A F4B F4A B1B -6.9(9) . . . . ?
F2 B1A F4A F4B -119.9(6) . . . . ?
F3A B1A F4A F4B 4.7(7) . . . . ?
F1 B1A F4A F4B 121.3(6) . . . . ?
F3B B1A F4A F4B -1.5(10) . . . . ?
F4B B1A F4A B1B 5(4) . . . . ?
F2 B1A F4A B1B -115(4) . . . . ?
F3A B1A F4A B1B 10(4) . . . . ?
F1 B1A F4A B1B 126(5) . . . . ?
F3B B1A F4A B1B 4(4) . . . . ?
B1A F3A F3B B1B -0.2(3) . . . . ?
F4B F3A F3B B1B -10.7(9) . . . . ?
B1B F3A F3B B1A 0.2(3) . . . . ?
F4B F3A F3B B1A -10.5(9) . . . . ?
F4B B1A F3B F3A 8.2(7) . . . . ?
F2 B1A F3B F3A 130.2(6) . . . . ?
F4A B1A F3B F3A 9.2(10) . . . . ?
F1 B1A F3B F3A -116.4(6) . . . . ?
F4B B1A F3B B1B -175(6) . . . . ?
F2 B1A F3B B1B -53(6) . . . . ?
F3A B1A F3B B1B 177(6) . . . . ?
F4A B1A F3B B1B -174(6) . . . . ?
F1 B1A F3B B1B 60(6) . . . . ?
F3B F3A B1B F2 -75.1(8) . . . . ?
B1A F3A B1B F2 104.0(18) . . . . ?
F4B F3A B1B F2 96.8(7) . . . . ?
F3B F3A B1B F4B -171.9(7) . . . . ?
B1A F3A B1B F4B 7.2(16) . . . . ?
B1A F3A B1B F3B 179.1(17) . . . . ?
F4B F3A B1B F3B 171.9(7) . . . . ?
F3B F3A B1B F1 85.3(7) . . . . ?
B1A F3A B1B F1 -95.7(17) . . . . ?
F4B F3A B1B F1 -102.8(5) . . . . ?
F3B F3A B1B F4A -175.5(5) . . . . ?
B1A F3A B1B F4A 3.5(15) . . . . ?
F4B F3A B1B F4A -3.6(5) . . . . ?
B1A F2 B1B F3A -120.4(18) . . . . ?
B1A F2 B1B F4B -48.0(14) . . . . ?
B1A F2 B1B F3B -167.8(17) . . . . ?
B1A F2 B1B F1 78.3(15) . . . . ?
B1A F2 B1B F4A -15.0(14) . . . . ?
F4A F4B B1B F3A -174.2(8) . . . . ?
B1A F4B B1B F3A -172.2(17) . . . . ?
F4A F4B B1B F2 62.9(6) . . . . ?
B1A F4B B1B F2 64.8(15) . . . . ?
F3A F4B B1B F2 -123.0(6) . . . . ?
F4A F4B B1B F3B 179.5(6) . . . . ?
B1A F4B B1B F3B -178.6(18) . . . . ?
F3A F4B B1B F3B -6.3(6) . . . . ?
F4A F4B B1B F1 -63.2(7) . . . . ?
B1A F4B B1B F1 -61.3(15) . . . . ?
F3A F4B B1B F1 110.9(5) . . . . ?
B1A F4B B1B F4A 1.9(16) . . . . ?
F3A F4B B1B F4A 174.2(8) . . . . ?
B1A F3B B1B F3A -3(6) . . . . ?
F3A F3B B1B F2 127.6(6) . . . . ?
B1A F3B B1B F2 124(6) . . . . ?
F3A F3B B1B F4B 7.8(7) . . . . ?
B1A F3B B1B F4B 5(6) . . . . ?
F3A F3B B1B F1 -113.9(6) . . . . ?
B1A F3B B1B F1 -117(6) . . . . ?
F3A F3B B1B F4A 8.3(10) . . . . ?
B1A F3B B1B F4A 5(5) . . . . ?
B1A F1 B1B F3A 117.5(17) . . . . ?
B1A F1 B1B F2 -79.2(15) . . . . ?
B1A F1 B1B F4B 46.3(14) . . . . ?
B1A F1 B1B F3B 166.7(17) . . . . ?
B1A F1 B1B F4A 13.1(14) . . . . ?
F4B F4A B1B F3A 5.3(7) . . . . ?
B1A F4A B1B F3A -169(5) . . . . ?
F4B F4A B1B F2 -123.7(6) . . . . ?
B1A F4A B1B F2 62(4) . . . . ?
B1A F4A B1B F4B -175(5) . . . . ?
F4B F4A B1B F3B -0.9(10) . . . . ?
B1A F4A B1B F3B -176(5) . . . . ?
F4B F4A B1B F1 124.3(6) . . . . ?
B1A F4A B1B F1 -50(4) . . . . ?

_refine_diff_density_max         0.615
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.060

_shelxl_version_number           2013-4

