# Electronic Supplementary Material (ESI) for ChemComm.
# 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_bar_2_mo
_database_code_depnum_ccdc_archive 'CCDC 1571841'
_audit_update_record             
;
2017-08-31 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H26 I4 N4 O5'
_chemical_formula_weight         958.09

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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'

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

_cell_length_a                   13.3986(5)
_cell_length_b                   13.3986(5)
_cell_length_c                   8.7112(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1563.86(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    1507
_cell_measurement_theta_min      3.034
_cell_measurement_theta_max      30.480

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.023
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.297
_diffrn_reflns_number            3064
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.041
_diffrn_reflns_theta_max         26.354
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             848
_reflns_number_gt                762
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_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)+(0.0381P)²+15.0839P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         848
_refine_ls_number_parameters     53
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.101
_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
O1W O -0.5000 0.5000 0.0000 0.079(5) Uani 1 8 d DS T P . .
H1W1 H -0.4726 0.5142 -0.0971 0.118 Uiso 0.125 1 d D U P . .
H2W1 H -0.5591 0.4756 0.0000 0.118 Uiso 0.25 2 d DS U P . .
O2W O -0.002(2) 0.096(2) 0.0000 0.137(9) Uiso 0.5 2 d S . P A 1
O2WA O 0.015(4) 0.057(2) 0.196(4) 0.114(11) Uiso 0.25 1 d . . P B 2
I1 I 0.00002(4) 0.31437(4) 0.0000 0.0333(2) Uani 1 2 d S T P . .
N1 N -0.2654(5) 0.4107(5) 0.0000 0.0300(15) Uani 0.5 2 d S T P C 1
C1A C -0.2654(5) 0.4107(5) 0.0000 0.0300(15) Uani 0.5 2 d S T P C 2
C5 C -0.4103(5) 0.2653(5) 0.0000 0.0305(15) Uani 0.5 2 d S T P D 1
N1A N -0.4103(5) 0.2653(5) 0.0000 0.0305(15) Uani 0.5 2 d S T P D 2
C4 C -0.3708(5) 0.2985(5) 0.1346(7) 0.0433(14) Uani 1 1 d . . . . .
H4 H -0.3938 0.2715 0.2291 0.052 Uiso 1 1 calc R U . D 1
C3 C -0.2980(5) 0.3706(5) 0.1349(7) 0.0431(14) Uani 1 1 d . . . . .
H3 H -0.2703 0.3927 0.2293 0.052 Uiso 1 1 calc R U . C 1
C1 C -0.1969(6) 0.5004(6) 0.0000 0.038(2) Uani 1 2 d S T P . .
H1A H -0.1539 0.5004 0.0924 0.046 Uiso 0.5 1 calc R U P C 1
H1B H -0.1539 0.5004 -0.0924 0.046 Uiso 0.5 1 calc R U P C 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
O2WA O2WA 1.11(4) 3 ?
O2WA O2WA 1.11(4) 4 ?
O2WA O2WA 1.57(5) 2 ?
N1 C3 1.364(7) . ?
N1 C3 1.364(7) 10 ?
N1 C1 1.512(10) . ?
C5 C4 1.361(7) 10 ?
C5 C4 1.361(7) . ?
C5 C1 1.507(10) 11_455 ?
C4 C3 1.373(9) . ?
C1 N1A 1.507(10) 3_565 ?
C1 C5 1.507(10) 3_565 ?

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
O2WA O2WA O2WA 89.998(7) 3 4 ?
O2WA O2WA O2WA 44.999(3) 3 2 ?
O2WA O2WA O2WA 44.999(9) 4 2 ?
C3 N1 C3 119.0(7) . 10 ?
C3 N1 C1 120.5(4) . . ?
C3 N1 C1 120.5(4) 10 . ?
C4 C5 C4 119.0(7) 10 . ?
C4 C5 C1 120.5(4) 10 11_455 ?
C4 C5 C1 120.5(4) . 11_455 ?
C5 C4 C3 120.5(6) . . ?
N1 C3 C4 120.2(6) . . ?
C5 C1 N1 105.2(6) 3_565 . ?

_refine_diff_density_max         1.897
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.155

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_bar_2015_A
_database_code_depnum_ccdc_archive 'CCDC 1571842'
_audit_update_record             
;
2017-08-31 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H24 F24 N4 P4'
_chemical_formula_weight         948.35

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_H-M_alt        'I m m m'
_space_group_name_Hall           '-I 2 2'

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

_cell_length_a                   7.6962(3)
_cell_length_b                   11.6651(4)
_cell_length_c                   19.3064(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1733.27(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    4857
_cell_measurement_theta_min      3.164
_cell_measurement_theta_max      30.577

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.374
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.297
_diffrn_reflns_number            6515
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.171
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1108
_reflns_number_gt                1085
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_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)+(0.0366P)²+2.9292P] 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         1108
_refine_ls_number_parameters     86
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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
C1 C 0.0000 0.10354(15) 0.33553(9) 0.0123(3) Uani 0.5 2 d S T P A 1
N1 N 0.0000 0.10354(15) 0.33553(9) 0.0123(3) Uani 0.5 2 d S T P A 2
C4 C 0.0000 0.26717(15) 0.43730(9) 0.0121(3) Uani 0.5 2 d S T P B 1
N2 N 0.0000 0.26717(15) 0.43730(9) 0.0121(3) Uani 0.5 2 d S T P B 2
C5 C 0.0000 0.3437(2) 0.5000 0.0130(5) Uani 1 4 d S T P . .
H5A H 0.1044 0.3932 0.5000 0.016 Uiso 0.5 2 calc R U P B 1
H5B H -0.1044 0.3932 0.5000 0.016 Uiso 0.5 2 calc R U P B 1
C3 C 0.15462(18) 0.22872(12) 0.41075(7) 0.0145(3) Uani 1 1 d . . . . .
H3 H 0.2613 0.2588 0.4276 0.017 Uiso 1 1 calc R U . B 1
C2 C 0.15477(18) 0.14626(12) 0.35959(7) 0.0146(3) Uani 1 1 d . . . . .
H2 H 0.2615 0.1191 0.3411 0.018 Uiso 1 1 calc R U . A 1
C6 C 0.0000 0.0000 0.28888(14) 0.0141(5) Uani 1 4 d S T P . .
H6A H -0.1045 0.0000 0.2590 0.017 Uiso 0.5 2 calc R U P A 1
H6B H 0.1045 0.0000 0.2590 0.017 Uiso 0.5 2 calc R U P A 1
P1 P 0.0000 0.5000 0.29277(3) 0.01187(17) Uani 1 4 d S T P . .
F1 F 0.0000 0.5000 0.37554(9) 0.0182(4) Uani 1 4 d S T P . .
F2 F 0.14768(11) 0.40275(7) 0.29177(4) 0.0200(2) Uani 1 1 d . . . . .
F3 F 0.0000 0.5000 0.20852(8) 0.0185(4) Uani 1 4 d S T P . .
P3 P 0.0000 0.5000 0.0000 0.0126(2) Uani 1 8 d S T P . .
F5 F 0.0000 0.40289(13) 0.05874(7) 0.0281(3) Uani 1 2 d S T P . .
F4 F 0.2091(2) 0.5000 0.0000 0.0186(4) Uani 1 4 d S T P . .
P2 P 0.0000 0.0000 0.0000 0.0147(2) Uani 1 8 d S T P . .
F6 F 0.0000 0.13830(16) 0.0000 0.0298(5) Uani 1 4 d S T P . .
F7 F 0.14776(17) 0.0000 0.05817(7) 0.0271(3) Uani 1 2 d S T 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
C1 C2 1.3722(16) . ?
C1 C2 1.3722(16) 12 ?
C1 C6 1.507(2) . ?
C4 C3 1.3711(16) . ?
C4 C3 1.3711(16) 12 ?
C4 C5 1.504(2) . ?
C5 N2 1.504(2) 10_556 ?
C5 C4 1.504(2) 10_556 ?
C3 C2 1.3787(19) . ?
C6 N1 1.507(2) 2 ?
C6 C1 1.507(2) 2 ?
P1 F1 1.5979(17) . ?
P1 F2 1.6060(8) . ?
P1 F2 1.6060(8) 12 ?
P1 F2 1.6060(8) 11_565 ?
P1 F2 1.6060(8) 2_565 ?
P1 F3 1.6265(17) . ?
P3 F5 1.6029(13) 10 ?
P3 F5 1.6029(13) 2_565 ?
P3 F5 1.6029(13) 9_565 ?
P3 F5 1.6029(13) . ?
P3 F4 1.6094(17) 9_565 ?
P3 F4 1.6094(17) . ?
P2 F7 1.5983(13) . ?
P2 F7 1.5983(13) 9 ?
P2 F7 1.5983(13) 10 ?
P2 F7 1.5983(13) 2 ?
P2 F6 1.6132(18) . ?
P2 F6 1.6133(18) 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
C2 C1 C2 120.46(17) . 12 ?
C2 C1 C6 119.57(9) . . ?
C2 C1 C6 119.57(9) 12 . ?
C3 C4 C3 120.43(17) . 12 ?
C3 C4 C5 119.67(9) . . ?
C3 C4 C5 119.67(9) 12 . ?
C4 C5 C4 107.2(2) 10_556 . ?
C4 C3 C2 119.79(13) . . ?
C1 C2 C3 119.68(13) . . ?
C1 C6 C1 106.6(2) 2 . ?
F1 P1 F2 90.69(4) . . ?
F1 P1 F2 90.69(4) . 12 ?
F2 P1 F2 90.10(7) . 12 ?
F1 P1 F2 90.69(4) . 11_565 ?
F2 P1 F2 89.88(7) . 11_565 ?
F2 P1 F2 178.62(7) 12 11_565 ?
F1 P1 F2 90.69(4) . 2_565 ?
F2 P1 F2 178.62(7) . 2_565 ?
F2 P1 F2 89.88(7) 12 2_565 ?
F2 P1 F2 90.10(6) 11_565 2_565 ?
F1 P1 F3 180.0 . . ?
F2 P1 F3 89.31(4) . . ?
F2 P1 F3 89.31(4) 12 . ?
F2 P1 F3 89.31(4) 11_565 . ?
F2 P1 F3 89.31(4) 2_565 . ?
F5 P3 F5 180.00(9) 10 2_565 ?
F5 P3 F5 89.94(11) 10 9_565 ?
F5 P3 F5 90.06(11) 2_565 9_565 ?
F5 P3 F5 90.06(11) 10 . ?
F5 P3 F5 89.94(11) 2_565 . ?
F5 P3 F5 180.0 9_565 . ?
F5 P3 F4 90.0 10 9_565 ?
F5 P3 F4 90.0 2_565 9_565 ?
F5 P3 F4 90.0 9_565 9_565 ?
F5 P3 F4 90.0 . 9_565 ?
F5 P3 F4 90.0 10 . ?
F5 P3 F4 90.0 2_565 . ?
F5 P3 F4 90.0 9_565 . ?
F5 P3 F4 90.0 . . ?
F4 P3 F4 180.0 9_565 . ?
F7 P2 F7 180.0 . 9 ?
F7 P2 F7 89.29(10) . 10 ?
F7 P2 F7 90.71(10) 9 10 ?
F7 P2 F7 90.71(10) . 2 ?
F7 P2 F7 89.29(10) 9 2 ?
F7 P2 F7 180.00(9) 10 2 ?
F7 P2 F6 90.0 . . ?
F7 P2 F6 90.0 9 . ?
F7 P2 F6 90.0 10 . ?
F7 P2 F6 90.0 2 . ?
F7 P2 F6 90.0 . 9 ?
F7 P2 F6 90.0 9 9 ?
F7 P2 F6 90.0 10 9 ?
F7 P2 F6 90.0 2 9 ?
F6 P2 F6 180.0 . 9 ?

_refine_diff_density_max         1.094
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-3

