# Electronic Supplementary Material (ESI) for RSC Mechanochemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_K1640
_database_code_depnum_ccdc_archive 'CCDC 2305188'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Ovens'
;University of Ottawa
Canada
;
_audit_update_record             
;
2023-11-01 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C17 H6 F3 I3 N2 O'
_chemical_formula_moiety         'C11 H6 N2 O, C6 F3 I3'
_chemical_formula_weight         691.94
#=============================================================
# 6. CRYSTAL DATA

_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                   8.3178(7)
_cell_length_b                   30.472(2)
_cell_length_c                   7.4150(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.297(4)
_cell_angle_gamma                90
_cell_volume                     1874.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1769
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      25.51

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_max          0.10

_exptl_crystal_density_diffrn    2.452
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    5.040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_ambient_temperature      200(2)
_diffrn_reflns_number            7544
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.337
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963


#==========================================================================
# 8. REFINEMENT DATA

_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.
;

_reflns_number_total             3290
_reflns_number_gt                1888
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_special_details          none

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         3290
_refine_ls_number_parameters     235
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²] where P=(Fo²+2Fc²)/3'

#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_shelx_SHELXL_version_number     2018/3

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

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'
F F 0.0171 0.0103 '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'
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'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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
I1 I 0.21545(10) 0.68956(2) 0.77176(10) 0.0295(2) Uani 1 1 d . . . . .
I2 I -0.37850(10) 0.79083(3) 0.51547(11) 0.0448(2) Uani 1 1 d . . . . .
I3 I 0.22805(11) 0.88706(2) 0.77663(10) 0.0359(2) Uani 1 1 d . . . . .
F1 F -0.1356(8) 0.7128(2) 0.6149(8) 0.0435(17) Uani 1 1 d . . . . .
F2 F -0.1350(8) 0.8660(2) 0.6370(8) 0.0445(18) Uani 1 1 d . . . . .
F3 F 0.3281(7) 0.7874(2) 0.8350(7) 0.0307(14) Uani 1 1 d . . . . .
O1 O 0.3814(11) 0.6066(2) 0.8103(11) 0.050(2) Uani 1 1 d . . . . .
N1 N 0.8090(12) 0.5178(3) 0.6257(13) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.5300(11) 0.4586(3) 0.7261(11) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.0953(13) 0.7492(3) 0.7318(13) 0.023(2) Uani 1 1 d . . . . .
C2 C -0.0616(13) 0.7514(3) 0.6605(12) 0.021(2) Uani 1 1 d . . . . .
C3 C -0.1439(13) 0.7899(4) 0.6279(13) 0.030(2) Uani 1 1 d . . . . .
C4 C -0.0596(15) 0.8280(4) 0.6711(15) 0.036(3) Uani 1 1 d . . . . .
C5 C 0.0998(14) 0.8287(3) 0.7414(13) 0.026(2) Uani 1 1 d . . . . .
C6 C 0.1721(12) 0.7890(4) 0.7689(13) 0.0242(19) Uani 1 1 d . . . . .
C7 C 0.6686(14) 0.5305(3) 0.6823(13) 0.024(2) Uani 1 1 d . . . . .
C8 C 0.9117(16) 0.5504(4) 0.5921(16) 0.045(3) Uani 1 1 d . . . . .
H8 H 1.013571 0.542647 0.551641 0.054 Uiso 1 1 calc R U . . .
C9 C 0.8787(17) 0.5943(4) 0.6125(16) 0.051(3) Uani 1 1 d . . . . .
H9 H 0.956029 0.615810 0.585888 0.061 Uiso 1 1 calc R U . . .
C10 C 0.7311(15) 0.6069(4) 0.6724(14) 0.037(3) Uani 1 1 d . . . . .
H10 H 0.704493 0.636883 0.687463 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6229(15) 0.5732(3) 0.7097(14) 0.032(2) Uani 1 1 d . . . . .
C12 C 0.4585(15) 0.5746(4) 0.7712(14) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.4100(14) 0.5278(3) 0.7865(14) 0.032(3) Uani 1 1 d . . . . .
C14 C 0.2720(15) 0.5098(4) 0.8397(15) 0.038(3) Uani 1 1 d . . . . .
H14 H 0.184596 0.527067 0.875179 0.046 Uiso 1 1 calc R U . . .
C15 C 0.2682(15) 0.4636(4) 0.8383(15) 0.038(3) Uani 1 1 d . . . . .
H15 H 0.176886 0.448336 0.876152 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3960(14) 0.4409(4) 0.7825(14) 0.035(3) Uani 1 1 d . . . . .
H16 H 0.389459 0.409792 0.783796 0.042 Uiso 1 1 calc R U . . .
C17 C 0.5351(14) 0.5016(3) 0.7296(13) 0.026(2) 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
I1 C1 2.084(10) . ?
I2 C3 2.064(11) . ?
I3 C5 2.081(11) . ?
F1 C2 1.358(11) . ?
F2 C4 1.333(12) . ?
F3 C6 1.354(11) . ?
O1 C12 1.216(13) . ?
N1 C7 1.328(14) . ?
N1 C8 1.346(14) . ?
N2 C17 1.310(12) . ?
N2 C16 1.334(13) . ?
C1 C2 1.373(14) . ?
C1 C6 1.389(14) . ?
C2 C3 1.371(14) . ?
C3 C4 1.382(15) . ?
C4 C5 1.388(16) . ?
C5 C6 1.359(14) . ?
C7 C11 1.373(14) . ?
C7 C17 1.481(14) . ?
C8 C9 1.375(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.406(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.474(16) . ?
C12 C13 1.487(14) . ?
C13 C14 1.358(15) . ?
C13 C17 1.402(14) . ?
C14 C15 1.410(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.358(15) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

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
C7 N1 C8 115.4(10) . . ?
C17 N2 C16 115.2(10) . . ?
C2 C1 C6 116.3(10) . . ?
C2 C1 I1 121.9(8) . . ?
C6 C1 I1 121.7(8) . . ?
F1 C2 C3 119.1(10) . . ?
F1 C2 C1 117.0(9) . . ?
C3 C2 C1 123.9(10) . . ?
C2 C3 C4 116.1(10) . . ?
C2 C3 I2 121.9(9) . . ?
C4 C3 I2 122.0(9) . . ?
F2 C4 C3 117.6(11) . . ?
F2 C4 C5 118.8(11) . . ?
C3 C4 C5 123.6(11) . . ?
C6 C5 C4 116.3(11) . . ?
C6 C5 I3 121.7(9) . . ?
C4 C5 I3 121.7(8) . . ?
F3 C6 C5 119.2(10) . . ?
F3 C6 C1 117.0(10) . . ?
C5 C6 C1 123.8(10) . . ?
N1 C7 C11 125.7(11) . . ?
N1 C7 C17 126.4(10) . . ?
C11 C7 C17 107.9(10) . . ?
N1 C8 C9 124.2(13) . . ?
N1 C8 H8 117.9 . . ?
C9 C8 H8 117.9 . . ?
C8 C9 C10 119.4(12) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 117.1(11) . . ?
C9 C10 H10 121.5 . . ?
C11 C10 H10 121.5 . . ?
C7 C11 C10 118.2(11) . . ?
C7 C11 C12 110.3(10) . . ?
C10 C11 C12 131.5(11) . . ?
O1 C12 C11 128.0(11) . . ?
O1 C12 C13 126.9(11) . . ?
C11 C12 C13 105.0(9) . . ?
C14 C13 C17 121.3(10) . . ?
C14 C13 C12 130.5(11) . . ?
C17 C13 C12 108.2(10) . . ?
C13 C14 C15 114.9(11) . . ?
C13 C14 H14 122.5 . . ?
C15 C14 H14 122.5 . . ?
C16 C15 C14 119.5(12) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N2 C16 C15 125.6(11) . . ?
N2 C16 H16 117.2 . . ?
C15 C16 H16 117.2 . . ?
N2 C17 C13 123.5(10) . . ?
N2 C17 C7 127.9(10) . . ?
C13 C17 C7 108.5(9) . . ?

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
C6 C1 C2 F1 176.7(8) . . . . ?
I1 C1 C2 F1 -0.7(12) . . . . ?
C6 C1 C2 C3 -1.0(15) . . . . ?
I1 C1 C2 C3 -178.3(7) . . . . ?
F1 C2 C3 C4 -177.6(9) . . . . ?
C1 C2 C3 C4 0.0(15) . . . . ?
F1 C2 C3 I2 1.1(12) . . . . ?
C1 C2 C3 I2 178.7(7) . . . . ?
C2 C3 C4 F2 178.4(9) . . . . ?
I2 C3 C4 F2 -0.3(14) . . . . ?
C2 C3 C4 C5 0.8(15) . . . . ?
I2 C3 C4 C5 -177.9(8) . . . . ?
F2 C4 C5 C6 -178.2(9) . . . . ?
C3 C4 C5 C6 -0.7(16) . . . . ?
F2 C4 C5 I3 -4.6(14) . . . . ?
C3 C4 C5 I3 173.0(8) . . . . ?
C4 C5 C6 F3 179.1(9) . . . . ?
I3 C5 C6 F3 5.5(12) . . . . ?
C4 C5 C6 C1 -0.4(15) . . . . ?
I3 C5 C6 C1 -174.0(8) . . . . ?
C2 C1 C6 F3 -178.4(8) . . . . ?
I1 C1 C6 F3 -1.0(12) . . . . ?
C2 C1 C6 C5 1.2(14) . . . . ?
I1 C1 C6 C5 178.6(8) . . . . ?
C8 N1 C7 C11 -0.6(17) . . . . ?
C8 N1 C7 C17 -179.6(10) . . . . ?
C7 N1 C8 C9 -0.2(18) . . . . ?
N1 C8 C9 C10 0(2) . . . . ?
C8 C9 C10 C11 0.2(18) . . . . ?
N1 C7 C11 C10 1.2(17) . . . . ?
C17 C7 C11 C10 -179.7(9) . . . . ?
N1 C7 C11 C12 179.5(10) . . . . ?
C17 C7 C11 C12 -1.3(12) . . . . ?
C9 C10 C11 C7 -0.9(16) . . . . ?
C9 C10 C11 C12 -178.8(11) . . . . ?
C7 C11 C12 O1 178.9(11) . . . . ?
C10 C11 C12 O1 -3(2) . . . . ?
C7 C11 C12 C13 2.4(12) . . . . ?
C10 C11 C12 C13 -179.6(11) . . . . ?
O1 C12 C13 C14 2(2) . . . . ?
C11 C12 C13 C14 179.0(12) . . . . ?
O1 C12 C13 C17 -179.1(11) . . . . ?
C11 C12 C13 C17 -2.5(12) . . . . ?
C17 C13 C14 C15 1.9(17) . . . . ?
C12 C13 C14 C15 -179.7(11) . . . . ?
C13 C14 C15 C16 -1.3(17) . . . . ?
C17 N2 C16 C15 1.2(17) . . . . ?
C14 C15 C16 N2 -0.2(18) . . . . ?
C16 N2 C17 C13 -0.6(16) . . . . ?
C16 N2 C17 C7 177.6(10) . . . . ?
C14 C13 C17 N2 -1.1(18) . . . . ?
C12 C13 C17 N2 -179.8(10) . . . . ?
C14 C13 C17 C7 -179.5(10) . . . . ?
C12 C13 C17 C7 1.8(12) . . . . ?
N1 C7 C17 N2 0.5(18) . . . . ?
C11 C7 C17 N2 -178.7(11) . . . . ?
N1 C7 C17 C13 178.8(10) . . . . ?
C11 C7 C17 C13 -0.3(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C15 H15 F2 0.95 2.53 3.181(13) 125.6 2_546 yes
C16 H16 F2 0.95 2.61 3.235(13) 124.1 2_546 yes

_refine_diff_density_max         1.196
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.189

####################################################################### 
# 
# 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_K1780
_database_code_depnum_ccdc_archive 'CCDC 2305189'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Ovens'
;University of Ottawa
Canada
;
_audit_update_record             
;
2023-11-01 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C18 H6 F3 I3 N2 O2'
_chemical_formula_moiety         'C12 H6 N2 O2, C6 F3 I3'
_chemical_formula_weight         719.95
#=============================================================
# 6. CRYSTAL DATA

_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                   29.938(8)
_cell_length_b                   18.399(5)
_cell_length_c                   28.189(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.074(3)
_cell_angle_gamma                90
_cell_volume                     15288(7)
_cell_formula_units_Z            32
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9489
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.045
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_max          0.176

_exptl_crystal_density_diffrn    2.502
_exptl_crystal_F_000             10560
_exptl_absorpt_coefficient_mu    4.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.428448
_exptl_absorpt_correction_T_max  0.745160
_exptl_absorpt_process_details   SADABS

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_ambient_temperature      100(2)
_diffrn_reflns_number            255516
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.305
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_full        25.039
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994


#==========================================================================
# 8. REFINEMENT DATA

_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.
;

_reflns_number_total             26911
_reflns_number_gt                19411
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_special_details          none

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         26911
_refine_ls_number_parameters     1993
_refine_ls_number_restraints     8617
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.1051
_refine_ls_wR_factor_ref         0.2484
_refine_ls_wR_factor_gt          0.2322
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2057.9766P] where P=(Fo²+2Fc²)/3'

#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_shelx_SHELXL_version_number     2018/3

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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
I1_1 I 0.54921(5) -0.04111(9) 0.87643(7) 0.0330(4) Uani 1 1 d . . . . .
I2_1 I 0.74680(5) -0.04364(9) 0.85584(6) 0.0268(3) Uani 1 1 d . . . . .
I3_1 I 0.65082(6) 0.24220(8) 0.87530(7) 0.0341(4) Uani 1 1 d . . . . .
F1_1 F 0.6465(4) -0.0937(7) 0.8632(5) 0.030(3) Uani 1 1 d . . . . .
F2_1 F 0.7268(4) 0.1260(7) 0.8654(5) 0.028(3) Uani 1 1 d . . . . .
F3_1 F 0.5716(4) 0.1284(7) 0.8753(5) 0.027(3) Uani 1 1 d . . . . .
C1_1 C 0.6088(5) 0.0153(8) 0.8698(6) 0.023(3) Uani 1 1 d D U . . .
C2_1 C 0.6486(5) -0.0214(8) 0.8653(5) 0.018(3) Uani 1 1 d D U . . .
C3_1 C 0.6887(5) 0.0159(8) 0.8637(5) 0.020(3) Uani 1 1 d D U . . .
C4_1 C 0.6890(5) 0.0907(8) 0.8679(8) 0.018(3) Uani 1 1 d D U . . .
C5_1 C 0.6498(5) 0.1307(8) 0.8714(7) 0.018(3) Uani 1 1 d D U . . .
C6_1 C 0.6101(5) 0.0906(8) 0.8719(8) 0.022(3) Uani 1 1 d D U . . .
I1_2 I 0.42402(6) 0.02277(11) 0.76694(7) 0.0399(4) Uani 1 1 d . . . . .
I2_2 I 0.61780(6) 0.00808(10) 0.73580(6) 0.0372(4) Uani 1 1 d . . . . .
I3_2 I 0.52976(7) 0.30083(10) 0.75449(7) 0.0429(5) Uani 1 1 d . . . . .
F4_2 F 0.5192(5) -0.0331(8) 0.7495(5) 0.039(3) Uani 1 1 d . . . . .
F5_2 F 0.6029(5) 0.1794(10) 0.7459(6) 0.046(3) Uani 1 1 d . . . . .
F6_2 F 0.4504(5) 0.1923(8) 0.7627(5) 0.038(3) Uani 1 1 d . . . . .
C1_2 C 0.4820(4) 0.0757(8) 0.7561(6) 0.035(3) Uani 1 1 d DG U . . .
C2_2 C 0.5191(5) 0.0335(6) 0.7500(7) 0.033(3) Uani 1 1 d DG U . . .
C3_2 C 0.5601(4) 0.0666(8) 0.7465(6) 0.033(3) Uani 1 1 d DG U . . .
C4_2 C 0.5640(4) 0.1418(8) 0.7490(6) 0.029(3) Uani 1 1 d DG U . . .
C5_2 C 0.5269(5) 0.1840(6) 0.7551(6) 0.031(3) Uani 1 1 d DG U . . .
C6_2 C 0.4859(4) 0.1509(8) 0.7586(6) 0.030(3) Uani 1 1 d DG U . . .
I1_3 I 0.29819(5) -0.03434(9) 0.64417(6) 0.0265(3) Uani 1 1 d . . . . .
I2_3 I 0.49480(5) -0.05144(9) 0.62218(6) 0.0287(4) Uani 1 1 d . . . . .
I3_3 I 0.40718(6) 0.24236(8) 0.63631(7) 0.0330(4) Uani 1 1 d . . . . .
F1_3 F 0.3944(4) -0.0947(7) 0.6339(5) 0.028(3) Uani 1 1 d . . . . .
F2_3 F 0.4802(4) 0.1203(7) 0.6315(5) 0.031(3) Uani 1 1 d . . . . .
F3_3 F 0.3256(4) 0.1340(7) 0.6447(5) 0.029(3) Uani 1 1 d . . . . .
C1_3 C 0.3589(5) 0.0181(8) 0.6387(5) 0.020(3) Uani 1 1 d D U . . .
C2_3 C 0.3971(5) -0.0222(8) 0.6340(5) 0.018(3) Uani 1 1 d D U . . .
C3_3 C 0.4377(5) 0.0128(8) 0.6307(5) 0.021(3) Uani 1 1 d D U . . .
C4_3 C 0.4402(5) 0.0879(8) 0.6321(7) 0.018(3) Uani 1 1 d D U . . .
C5_3 C 0.4020(5) 0.1300(8) 0.6369(7) 0.019(3) Uani 1 1 d D U . . .
C6_3 C 0.3620(5) 0.0935(9) 0.6404(8) 0.023(3) Uani 1 1 d D U . . .
I1_4 I 0.12717(5) 0.39527(8) 0.51807(6) 0.0247(3) Uani 1 1 d . . . . .
I2_4 I 0.32734(5) 0.39548(9) 0.50852(6) 0.0320(4) Uani 1 1 d . . . . .
I3_4 I 0.22512(6) 0.67919(9) 0.49775(7) 0.0380(4) Uani 1 1 d . . . . .
F1_4 F 0.2282(4) 0.3442(7) 0.5183(5) 0.029(3) Uani 1 1 d . . . . .
F2_4 F 0.3040(4) 0.5644(7) 0.5064(5) 0.032(3) Uani 1 1 d . . . . .
F3_4 F 0.1477(4) 0.5622(7) 0.5056(5) 0.032(3) Uani 1 1 d . . . . .
C1_4 C 0.1861(5) 0.4532(8) 0.5122(5) 0.020(3) Uani 1 1 d D U . . .
C2_4 C 0.2265(5) 0.4166(8) 0.5133(5) 0.016(3) Uani 1 1 d D U . . .
C3_4 C 0.2668(5) 0.4524(8) 0.5103(6) 0.023(3) Uani 1 1 d D U . . .
C4_4 C 0.2661(5) 0.5278(8) 0.5073(8) 0.023(3) Uani 1 1 d D U . . .
C5_4 C 0.2259(5) 0.5664(8) 0.5049(8) 0.022(3) Uani 1 1 d D U . . .
C6_4 C 0.1866(5) 0.5279(8) 0.5078(8) 0.019(3) Uani 1 1 d D U . . .
I1_5 I 0.00168(5) 0.33364(9) 0.38731(6) 0.0270(3) Uani 1 1 d . . . . .
I2_5 I 0.20340(5) 0.33532(9) 0.38621(6) 0.0322(4) Uani 1 1 d . . . . .
I3_5 I 0.09861(6) 0.61737(9) 0.36387(8) 0.0418(5) Uani 1 1 d . . . . .
F1_5 F 0.1036(4) 0.2834(7) 0.3934(5) 0.025(3) Uani 1 1 d . . . . .
F2_5 F 0.1778(5) 0.5028(8) 0.3768(6) 0.040(3) Uani 1 1 d . . . . .
F3_5 F 0.0216(4) 0.5008(7) 0.3714(5) 0.030(3) Uani 1 1 d . . . . .
C1_5 C 0.0622(5) 0.3909(8) 0.3829(6) 0.020(3) Uani 1 1 d D U . . .
C2_5 C 0.1034(5) 0.3556(8) 0.3865(5) 0.024(3) Uani 1 1 d D U . . .
C3_5 C 0.1430(5) 0.3943(8) 0.3837(5) 0.020(3) Uani 1 1 d D U . . .
C4_5 C 0.1417(5) 0.4688(8) 0.3784(7) 0.020(3) Uani 1 1 d D U . . .
C5_5 C 0.1000(5) 0.5039(8) 0.3718(8) 0.019(3) Uani 1 1 d D U . . .
C6_5 C 0.0612(5) 0.4657(8) 0.3763(8) 0.019(3) Uani 1 1 d D U . . .
I1_6 I 0.12481(6) 0.72682(10) 0.74781(6) 0.0346(4) Uani 1 1 d . . . . .
I2_6 I -0.07871(6) 0.72288(11) 0.73867(7) 0.0386(4) Uani 1 1 d . . . . .
I3_6 I 0.02733(7) 0.44120(10) 0.76389(7) 0.0427(5) Uani 1 1 d . . . . .
F1_6 F 0.0227(5) 0.7765(8) 0.7393(6) 0.041(4) Uani 1 1 d . . . . .
F2_6 F -0.0550(5) 0.5564(9) 0.7501(6) 0.043(4) Uani 1 1 d . . . . .
F3_6 F 0.1046(5) 0.5589(9) 0.7595(5) 0.038(3) Uani 1 1 d . . . . .
C1_6 C 0.0645(3) 0.6688(7) 0.7489(5) 0.024(3) Uani 1 1 d DG U . . .
C2_6 C 0.0233(4) 0.7051(5) 0.7443(5) 0.024(3) Uani 1 1 d DG U . . .
C3_6 C -0.0164(3) 0.6663(7) 0.7451(5) 0.024(3) Uani 1 1 d DG U . . .
C4_6 C -0.0149(4) 0.5912(7) 0.7505(5) 0.029(3) Uani 1 1 d DG U . . .
C5_6 C 0.0263(4) 0.5549(5) 0.7551(5) 0.022(3) Uani 1 1 d DG U . . .
C6_6 C 0.0660(3) 0.5937(7) 0.7543(5) 0.025(3) Uani 1 1 d DG U . . .
I1_7 I 0.24781(5) 0.67567(8) 0.88133(6) 0.0263(3) Uani 1 1 d . . . . .
I2_7 I 0.04584(5) 0.65921(9) 0.87788(6) 0.0298(4) Uani 1 1 d . . . . .
I3_7 I 0.15844(6) 0.38306(9) 0.89438(7) 0.0333(4) Uani 1 1 d . . . . .
F1_7 F 0.1441(4) 0.7192(7) 0.8793(5) 0.026(3) Uani 1 1 d . . . . .
F2_7 F 0.0757(4) 0.4921(8) 0.8884(5) 0.033(3) Uani 1 1 d . . . . .
F3_7 F 0.2318(4) 0.5062(7) 0.8930(5) 0.027(3) Uani 1 1 d . . . . .
C1_7 C 0.1896(5) 0.6131(8) 0.8847(5) 0.020(3) Uani 1 1 d D U . . .
C2_7 C 0.1481(5) 0.6461(8) 0.8818(5) 0.020(3) Uani 1 1 d D U . . .
C3_7 C 0.1089(5) 0.6053(8) 0.8828(6) 0.023(3) Uani 1 1 d D U . . .
C4_7 C 0.1115(5) 0.5298(8) 0.8860(8) 0.022(3) Uani 1 1 d D U . . .
C5_7 C 0.1540(5) 0.4970(8) 0.8908(7) 0.017(3) Uani 1 1 d D U . . .
C6_7 C 0.1922(5) 0.5381(8) 0.8890(7) 0.018(3) Uani 1 1 d D U . . .
I1_8 I 0.37154(5) 0.61384(8) 1.00562(6) 0.0257(3) Uani 1 1 d . . . . .
I2_8 I 0.17176(5) 0.59610(9) 1.01382(6) 0.0273(3) Uani 1 1 d . . . . .
I3_8 I 0.28363(6) 0.32015(8) 1.01821(6) 0.0312(4) Uani 1 1 d . . . . .
F1_8 F 0.2692(4) 0.6543(7) 1.0109(5) 0.024(3) Uani 1 1 d . . . . .
F2_8 F 0.2010(4) 0.4289(8) 1.0201(5) 0.031(3) Uani 1 1 d . . . . .
F3_8 F 0.3567(4) 0.4430(7) 1.0156(5) 0.023(3) Uani 1 1 d . . . . .
C1_8 C 0.3142(5) 0.5507(8) 1.0121(5) 0.017(3) Uani 1 1 d D U . . .
C2_8 C 0.2730(5) 0.5836(8) 1.0124(5) 0.015(3) Uani 1 1 d D U . . .
C3_8 C 0.2342(5) 0.5435(8) 1.0148(5) 0.019(3) Uani 1 1 d D U . . .
C4_8 C 0.2373(5) 0.4683(8) 1.0169(7) 0.018(3) Uani 1 1 d D U . . .
C5_8 C 0.2784(5) 0.4336(8) 1.0176(7) 0.016(3) Uani 1 1 d D U . . .
C6_8 C 0.3165(5) 0.4757(8) 1.0149(7) 0.017(3) Uani 1 1 d D U . . .
O1_9 O 0.3262(6) 0.1467(9) 0.8777(8) 0.047(5) Uani 1 1 d D U . . .
O2_9 O 0.2758(5) 0.2691(10) 0.8789(9) 0.050(5) Uani 1 1 d D U . . .
N2_9 N 0.4589(6) 0.2912(11) 0.8833(7) 0.027(3) Uani 1 1 d . U . . .
C1_9 C 0.4147(5) 0.2824(8) 0.8842(8) 0.021(3) Uani 1 1 d D U . . .
C3_9 C 0.4843(7) 0.2332(11) 0.8791(10) 0.034(4) Uani 1 1 d D U . . .
H3_9 H 0.515666 0.239897 0.878438 0.041 Uiso 1 1 calc R U . . .
C4_9 C 0.4669(6) 0.1630(11) 0.8756(10) 0.038(5) Uani 1 1 d D U . . .
H4_9 H 0.485933 0.122522 0.872802 0.045 Uiso 1 1 calc R U . . .
C5_9 C 0.4210(6) 0.1532(9) 0.8763(10) 0.036(4) Uani 1 1 d D U . . .
H5_9 H 0.408088 0.105871 0.874262 0.043 Uiso 1 1 calc R U . . .
C6_9 C 0.3946(5) 0.2137(8) 0.8802(9) 0.024(4) Uani 1 1 d D U . . .
C7_9 C 0.3453(5) 0.2059(8) 0.8801(10) 0.030(4) Uani 1 1 d D U . . .
C8_9 C 0.3175(5) 0.2723(9) 0.8825(9) 0.030(4) Uani 1 1 d D U . . .
C9_9 C 0.3409(5) 0.3439(8) 0.8901(9) 0.026(4) Uani 1 1 d D U . . .
C10_9 C 0.3168(5) 0.4066(8) 0.8958(8) 0.022(4) Uani 1 1 d D U . . .
H10_9 H 0.285083 0.404241 0.895559 0.026 Uiso 1 1 calc R U . . .
C11_9 C 0.3390(5) 0.4723(9) 0.9019(9) 0.024(4) Uani 1 1 d D U . . .
H11_9 H 0.322961 0.515981 0.905374 0.029 Uiso 1 1 calc R U . . .
C12_9 C 0.3852(5) 0.4731(10) 0.9027(8) 0.021(4) Uani 1 1 d D U . . .
H12_9 H 0.401018 0.517999 0.907627 0.025 Uiso 1 1 calc R U . . .
N13_9 N 0.4089(6) 0.4120(10) 0.8968(7) 0.021(3) Uani 1 1 d . U . . .
C14_9 C 0.3872(5) 0.3484(9) 0.8899(9) 0.024(4) Uani 1 1 d D U . . .
O1_10 O 0.2046(6) 0.2037(8) 0.7549(7) 0.041(4) Uani 1 1 d D U . . .
O2_10 O 0.1539(5) 0.3245(10) 0.7629(7) 0.037(4) Uani 1 1 d D U . . .
N2_10 N 0.3363(7) 0.3508(12) 0.7685(7) 0.033(3) Uani 1 1 d . U . . .
C1_10 C 0.2916(6) 0.3402(9) 0.7676(9) 0.030(3) Uani 1 1 d D U . . .
C3_10 C 0.3623(7) 0.2945(12) 0.7616(10) 0.043(4) Uani 1 1 d D U . . .
H3_10 H 0.393151 0.303154 0.759297 0.051 Uiso 1 1 calc R U . . .
C4_10 C 0.3461(6) 0.2236(12) 0.7577(11) 0.045(5) Uani 1 1 d D U . . .
H4_10 H 0.366086 0.183733 0.756446 0.054 Uiso 1 1 calc R U . . .
C5_10 C 0.3002(6) 0.2127(10) 0.7557(10) 0.040(4) Uani 1 1 d D U . . .
H5_10 H 0.287637 0.165379 0.750154 0.048 Uiso 1 1 calc R U . . .
C6_10 C 0.2724(5) 0.2710(9) 0.7616(9) 0.034(4) Uani 1 1 d D U . . .
C7_10 C 0.2225(6) 0.2637(8) 0.7602(9) 0.034(4) Uani 1 1 d D U . . .
C8_10 C 0.1954(5) 0.3300(9) 0.7653(9) 0.032(4) Uani 1 1 d D U . . .
C9_10 C 0.2184(5) 0.4019(8) 0.7707(8) 0.029(3) Uani 1 1 d D U . . .
C10_10 C 0.1937(6) 0.4640(9) 0.7750(9) 0.034(4) Uani 1 1 d D U . . .
H10_10 H 0.161846 0.461159 0.773986 0.041 Uiso 1 1 calc R U . . .
C11_10 C 0.2154(7) 0.5302(10) 0.7809(9) 0.037(4) Uani 1 1 d D U . . .
H11_10 H 0.199080 0.574006 0.783052 0.045 Uiso 1 1 calc R U . . .
C12_10 C 0.2619(7) 0.5301(11) 0.7835(9) 0.034(4) Uani 1 1 d D U . . .
H12_10 H 0.277274 0.575442 0.787955 0.041 Uiso 1 1 calc R U . . .
N13_10 N 0.2869(8) 0.4701(11) 0.7802(7) 0.031(3) Uani 1 1 d . U . . .
C14_10 C 0.2652(5) 0.4051(9) 0.7746(8) 0.028(3) Uani 1 1 d D U . . .
O1_11 O 0.0766(5) 0.1456(8) 0.6301(7) 0.039(4) Uani 1 1 d D U . . .
O2_11 O 0.0250(4) 0.2692(9) 0.6278(7) 0.033(4) Uani 1 1 d D U . . .
N2_11 N 0.2102(6) 0.2917(11) 0.6466(8) 0.029(4) Uani 1 1 d . U . . .
C1_11 C 0.1648(5) 0.2834(8) 0.6438(9) 0.024(4) Uani 1 1 d D U . . .
C3_11 C 0.2361(6) 0.2345(10) 0.6420(10) 0.033(4) Uani 1 1 d D U . . .
H3_11 H 0.267577 0.241203 0.641912 0.040 Uiso 1 1 calc R U . . .
C4_11 C 0.2178(6) 0.1651(11) 0.6373(10) 0.037(5) Uani 1 1 d D U . . .
H4_11 H 0.237028 0.124434 0.635637 0.044 Uiso 1 1 calc R U . . .
C5_11 C 0.1716(6) 0.1549(9) 0.6350(9) 0.032(4) Uani 1 1 d D U . . .
H5_11 H 0.158842 0.107521 0.631691 0.038 Uiso 1 1 calc R U . . .
C6_11 C 0.1444(5) 0.2150(8) 0.6377(9) 0.025(4) Uani 1 1 d D U . . .
C7_11 C 0.0950(5) 0.2052(8) 0.6356(9) 0.028(4) Uani 1 1 d D U . . .
C8_11 C 0.0666(4) 0.2717(8) 0.6356(8) 0.024(4) Uani 1 1 d D U . . .
C9_11 C 0.0894(4) 0.3433(7) 0.6436(7) 0.016(3) Uani 1 1 d D U . . .
C10_11 C 0.0648(5) 0.4065(8) 0.6454(8) 0.021(4) Uani 1 1 d D U . . .
H10_11 H 0.032605 0.404965 0.641469 0.025 Uiso 1 1 calc R U . . .
C11_11 C 0.0875(5) 0.4717(9) 0.6530(10) 0.029(5) Uani 1 1 d D U . . .
H11_11 H 0.071190 0.515620 0.654696 0.034 Uiso 1 1 calc R U . . .
C12_11 C 0.1341(5) 0.4729(10) 0.6581(8) 0.019(4) Uani 1 1 d D U . . .
H12_11 H 0.149352 0.518105 0.663829 0.023 Uiso 1 1 calc R U . . .
N13_11 N 0.1587(6) 0.4125(10) 0.6553(7) 0.021(3) Uani 1 1 d . U . . .
C14_11 C 0.1362(5) 0.3488(9) 0.6478(8) 0.020(3) Uani 1 1 d D U . . .
O1_12 O 0.1020(4) 0.7934(9) 0.5092(6) 0.026(3) Uani 1 1 d D U . . .
O2_12 O 0.0506(6) 0.9159(8) 0.5072(7) 0.034(4) Uani 1 1 d D U . . .
N2_12 N -0.0326(6) 0.6504(10) 0.4743(7) 0.021(3) Uani 1 1 d . U . . .
C1_12 C -0.0102(5) 0.7141(9) 0.4826(8) 0.019(3) Uani 1 1 d D U . . .
C3_12 C -0.0075(5) 0.5900(10) 0.4707(8) 0.023(4) Uani 1 1 d D U . . .
H3_12 H -0.022947 0.545294 0.463060 0.028 Uiso 1 1 calc R U . . .
C4_12 C 0.0395(6) 0.5902(9) 0.4777(9) 0.029(4) Uani 1 1 d D U . . .
H4_12 H 0.055767 0.546324 0.475859 0.034 Uiso 1 1 calc R U . . .
C5_12 C 0.0622(5) 0.6556(8) 0.4875(9) 0.025(4) Uani 1 1 d D U . . .
H5_12 H 0.094408 0.657416 0.492618 0.030 Uiso 1 1 calc R U . . .
C6_12 C 0.0369(5) 0.7182(7) 0.4896(8) 0.022(4) Uani 1 1 d D U . . .
C7_12 C 0.0605(4) 0.7889(8) 0.5006(8) 0.024(4) Uani 1 1 d D U . . .
C8_12 C 0.0326(5) 0.8559(8) 0.5006(9) 0.027(4) Uani 1 1 d D U . . .
C9_12 C -0.0177(5) 0.8478(8) 0.4938(9) 0.024(4) Uani 1 1 d D U . . .
C10_12 C -0.0454(5) 0.9077(9) 0.4958(10) 0.032(4) Uani 1 1 d D U . . .
H10_12 H -0.032556 0.954751 0.501418 0.038 Uiso 1 1 calc R U . . .
C11_12 C -0.0920(6) 0.8986(11) 0.4895(11) 0.038(5) Uani 1 1 d D U . . .
H11_12 H -0.111215 0.939387 0.490350 0.046 Uiso 1 1 calc R U . . .
C12_12 C -0.1102(6) 0.8299(10) 0.4819(9) 0.028(4) Uani 1 1 d D U . . .
H12_12 H -0.142139 0.823820 0.478566 0.034 Uiso 1 1 calc R U . . .
N13_12 N -0.0837(6) 0.7707(11) 0.4791(7) 0.026(4) Uani 1 1 d . U . . .
C14_12 C -0.0383(5) 0.7806(8) 0.4858(8) 0.020(3) Uani 1 1 d D U . . .
O1_13 O 0.4793(4) 0.8559(10) 0.8909(8) 0.044(5) Uani 1 1 d D U . . .
O2_13 O 0.4295(5) 0.9811(8) 0.8958(7) 0.038(4) Uani 1 1 d D U . . .
N2_13 N 0.3441(6) 0.7159(10) 0.8710(7) 0.021(3) Uani 1 1 d . U . . .
C1_13 C 0.3674(5) 0.7803(8) 0.8769(8) 0.018(3) Uani 1 1 d D U . . .
C3_13 C 0.3685(5) 0.6561(10) 0.8640(9) 0.024(4) Uani 1 1 d D U . . .
H3_13 H 0.352739 0.611353 0.858045 0.029 Uiso 1 1 calc R U . . .
C4_13 C 0.4151(5) 0.6557(9) 0.8649(9) 0.025(4) Uani 1 1 d D U . . .
H4_13 H 0.430667 0.611985 0.860137 0.030 Uiso 1 1 calc R U . . .
C5_13 C 0.4381(5) 0.7211(8) 0.8730(8) 0.024(4) Uani 1 1 d D U . . .
H5_13 H 0.470137 0.722732 0.875362 0.028 Uiso 1 1 calc R U . . .
C6_13 C 0.4139(5) 0.7840(8) 0.8775(9) 0.027(4) Uani 1 1 d D U . . .
C7_13 C 0.4380(4) 0.8545(8) 0.8858(10) 0.029(4) Uani 1 1 d D U . . .
C8_13 C 0.4114(5) 0.9212(8) 0.8915(9) 0.025(4) Uani 1 1 d D U . . .
C9_13 C 0.3618(5) 0.9139(8) 0.8910(9) 0.023(4) Uani 1 1 d D U . . .
C10_13 C 0.3349(5) 0.9743(9) 0.8935(9) 0.027(4) Uani 1 1 d D U . . .
H10_13 H 0.347981 1.021426 0.896810 0.032 Uiso 1 1 calc R U . . .
C11_13 C 0.2888(5) 0.9654(11) 0.8912(10) 0.033(4) Uani 1 1 d D U . . .
H11_13 H 0.270367 1.006416 0.894500 0.040 Uiso 1 1 calc R U . . .
C12_13 C 0.2694(6) 0.8976(10) 0.8842(10) 0.033(4) Uani 1 1 d D U . . .
H12_13 H 0.237516 0.893082 0.882058 0.039 Uiso 1 1 calc R U . . .
N13_13 N 0.2950(6) 0.8351(11) 0.8801(8) 0.028(3) Uani 1 1 d . U . . .
C14_13 C 0.3406(5) 0.8468(8) 0.8823(8) 0.020(3) Uani 1 1 d D U . . .
O1_14 O 0.6012(5) 0.7938(11) 1.0023(8) 0.044(5) Uani 1 1 d D U . . .
O2_14 O 0.5517(5) 0.9179(8) 1.0064(8) 0.042(5) Uani 1 1 d D U . . .
N2_14 N 0.4680(6) 0.6509(10) 0.9877(8) 0.025(4) Uani 1 1 d . U . . .
C1_14 C 0.4895(5) 0.7167(9) 0.9930(8) 0.020(3) Uani 1 1 d D U . . .
C3_14 C 0.4914(5) 0.5914(10) 0.9817(9) 0.025(4) Uani 1 1 d D U . . .
H3_14 H 0.475783 0.546222 0.978041 0.030 Uiso 1 1 calc R U . . .
C4_14 C 0.5374(6) 0.5920(9) 0.9806(9) 0.028(4) Uani 1 1 d D U . . .
H4_14 H 0.553135 0.548530 0.975739 0.034 Uiso 1 1 calc R U . . .
C5_14 C 0.5599(5) 0.6581(8) 0.9868(9) 0.024(4) Uani 1 1 d D U . . .
H5_14 H 0.591646 0.660408 0.986808 0.029 Uiso 1 1 calc R U . . .
C6_14 C 0.5360(5) 0.7208(8) 0.9930(9) 0.024(4) Uani 1 1 d D U . . .
C7_14 C 0.5598(5) 0.7917(9) 0.9994(10) 0.030(4) Uani 1 1 d D U . . .
C8_14 C 0.5327(5) 0.8583(8) 1.0039(10) 0.031(4) Uani 1 1 d D U . . .
C9_14 C 0.4836(5) 0.8499(8) 1.0060(9) 0.027(4) Uani 1 1 d D U . . .
C10_14 C 0.4572(6) 0.9100(9) 1.0102(10) 0.032(4) Uani 1 1 d D U . . .
H10_14 H 0.470035 0.957360 1.012114 0.038 Uiso 1 1 calc R U . . .
C11_14 C 0.4117(6) 0.9001(11) 1.0115(10) 0.035(4) Uani 1 1 d D U . . .
H11_14 H 0.393149 0.940538 1.016012 0.042 Uiso 1 1 calc R U . . .
C12_14 C 0.3934(6) 0.8311(10) 1.0062(10) 0.032(4) Uani 1 1 d D U . . .
H12_14 H 0.361816 0.825510 1.006266 0.039 Uiso 1 1 calc R U . . .
N13_14 N 0.4179(6) 0.7716(10) 1.0011(6) 0.020(3) Uani 1 1 d . U . . .
C14_14 C 0.4630(5) 0.7820(8) 1.0004(8) 0.019(3) Uani 1 1 d D U . . .
O1_15 O 0.1757(5) 0.5209(7) 1.1433(6) 0.030(3) Uani 1 1 d D U . . .
O2_15 O 0.2277(4) 0.6446(9) 1.1455(6) 0.028(4) Uani 1 1 d D U . . .
C1_15 C 0.0880(5) 0.6568(8) 1.1195(9) 0.024(4) Uani 1 1 d D U . . .
N2_15 N 0.0424(6) 0.6684(12) 1.1121(8) 0.029(4) Uani 1 1 d . U . . .
C3_15 C 0.0152(6) 0.6075(11) 1.1157(10) 0.033(4) Uani 1 1 d D U . . .
H3_15 H -0.016726 0.613352 1.112681 0.039 Uiso 1 1 calc R U . . .
C4_15 C 0.0339(5) 0.5391(11) 1.1235(10) 0.034(5) Uani 1 1 d D U . . .
H4_15 H 0.014554 0.498208 1.123933 0.041 Uiso 1 1 calc R U . . .
C5_15 C 0.0804(5) 0.5292(9) 1.1306(9) 0.028(4) Uani 1 1 d D U . . .
H5_15 H 0.093028 0.481897 1.136099 0.034 Uiso 1 1 calc R U . . .
C6_15 C 0.1085(4) 0.5894(8) 1.1297(9) 0.023(4) Uani 1 1 d D U . . .
C7_15 C 0.1588(5) 0.5813(7) 1.1365(9) 0.024(4) Uani 1 1 d D U . . .
C8_15 C 0.1864(4) 0.6482(8) 1.1360(8) 0.019(3) Uani 1 1 d D U . . .
C9_15 C 0.1627(5) 0.7184(7) 1.1241(8) 0.022(4) Uani 1 1 d D U . . .
C10_15 C 0.1877(5) 0.7802(8) 1.1213(9) 0.022(4) Uani 1 1 d D U . . .
H10_15 H 0.219923 0.777588 1.126397 0.027 Uiso 1 1 calc R U . . .
C11_15 C 0.1662(5) 0.8458(9) 1.1111(9) 0.027(4) Uani 1 1 d D U . . .
H11_15 H 0.183009 0.888752 1.107791 0.033 Uiso 1 1 calc R U . . .
C12_15 C 0.1196(5) 0.8473(10) 1.1059(9) 0.026(4) Uani 1 1 d D U . . .
H12_15 H 0.104603 0.892950 1.101085 0.031 Uiso 1 1 calc R U . . .
N13_15 N 0.0942(6) 0.7869(10) 1.1072(7) 0.022(3) Uani 1 1 d . U . . .
C14_15 C 0.1158(5) 0.7232(9) 1.1177(8) 0.019(3) Uani 1 1 d D U . . .
O1_16 O 0.3057(6) 0.0365(8) 0.7767(7) 0.040(4) Uani 1 1 d D U . . .
O2_16 O 0.3554(5) -0.0870(11) 0.7801(7) 0.041(4) Uani 1 1 d D U . . .
N2_16 N 0.1717(8) -0.1045(13) 0.7478(8) 0.039(4) Uani 1 1 d . U . . .
C1_16 C 0.2158(6) -0.0968(10) 0.7553(10) 0.040(4) Uani 1 1 d D U . . .
C3_16 C 0.1441(7) -0.0457(12) 0.7514(10) 0.041(5) Uani 1 1 d D U . . .
H3_16 H 0.112350 -0.052354 0.748938 0.049 Uiso 1 1 calc R U . . .
C4_16 C 0.1627(6) 0.0233(12) 0.7587(11) 0.047(5) Uani 1 1 d D U . . .
H4_16 H 0.143580 0.064402 0.758794 0.056 Uiso 1 1 calc R U . . .
C5_16 C 0.2094(6) 0.0318(10) 0.7659(10) 0.043(5) Uani 1 1 d D U . . .
H5_16 H 0.222611 0.078638 0.771704 0.051 Uiso 1 1 calc R U . . .
C6_16 C 0.2365(5) -0.0291(9) 0.7645(9) 0.036(4) Uani 1 1 d D U . . .
C7_16 C 0.2867(6) -0.0223(8) 0.7706(8) 0.031(4) Uani 1 1 d D U . . .
C8_16 C 0.3137(5) -0.0897(9) 0.7709(9) 0.030(4) Uani 1 1 d D U . . .
C9_16 C 0.2903(5) -0.1603(8) 0.7590(9) 0.030(4) Uani 1 1 d D U . . .
C10_16 C 0.3149(6) -0.2217(9) 0.7530(9) 0.034(4) Uani 1 1 d D U . . .
H10_16 H 0.347052 -0.219360 0.756894 0.041 Uiso 1 1 calc R U . . .
C11_16 C 0.2928(7) -0.2865(10) 0.7414(9) 0.034(4) Uani 1 1 d D U . . .
H11_16 H 0.309312 -0.329116 0.736338 0.041 Uiso 1 1 calc R U . . .
C12_16 C 0.2464(7) -0.2884(12) 0.7374(9) 0.037(4) Uani 1 1 d D U . . .
H12_16 H 0.231271 -0.333671 0.730920 0.045 Uiso 1 1 calc R U . . .
N13_16 N 0.2211(7) -0.2284(12) 0.7422(7) 0.032(3) Uani 1 1 d . U . . .
C14_16 C 0.2433(6) -0.1639(10) 0.7528(9) 0.033(4) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1_1 C1_1 2.100(14) . ?
I2_1 C3_1 2.101(14) . ?
I3_1 C5_1 2.055(14) . ?
F1_1 C2_1 1.33(2) . ?
F2_1 C4_1 1.319(18) . ?
F3_1 C6_1 1.364(19) . ?
C1_1 C6_1 1.387(13) . ?
C1_1 C2_1 1.394(13) . ?
C2_1 C3_1 1.392(12) . ?
C3_1 C4_1 1.381(12) . ?
C4_1 C5_1 1.403(12) . ?
C5_1 C6_1 1.399(12) . ?
I1_2 C1_2 2.058(11) . ?
I2_2 C3_2 2.101(11) . ?
I3_2 C5_2 2.151(11) . ?
F4_2 C2_2 1.227(18) . ?
F5_2 C4_2 1.370(18) . ?
F6_2 C6_2 1.328(18) . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C2_2 C3_2 1.3900 . ?
C3_2 C4_2 1.3900 . ?
C4_2 C5_2 1.3900 . ?
C5_2 C6_2 1.3900 . ?
I1_3 C1_3 2.086(15) . ?
I2_3 C3_3 2.126(14) . ?
I3_3 C5_3 2.074(14) . ?
F1_3 C2_3 1.34(2) . ?
F2_3 C4_3 1.342(18) . ?
F3_3 C6_3 1.34(2) . ?
C1_3 C2_3 1.388(13) . ?
C1_3 C6_3 1.391(13) . ?
C2_3 C3_3 1.395(12) . ?
C3_3 C4_3 1.384(12) . ?
C4_3 C5_3 1.407(12) . ?
C5_3 C6_3 1.391(12) . ?
I1_4 C1_4 2.093(14) . ?
I2_4 C3_4 2.102(14) . ?
I3_4 C5_4 2.084(14) . ?
F1_4 C2_4 1.340(19) . ?
F2_4 C4_4 1.326(19) . ?
F3_4 C6_4 1.316(19) . ?
C1_4 C2_4 1.379(13) . ?
C1_4 C6_4 1.380(13) . ?
C2_4 C3_4 1.389(12) . ?
C3_4 C4_4 1.390(12) . ?
C4_4 C5_4 1.387(12) . ?
C5_4 C6_4 1.390(12) . ?
I1_5 C1_5 2.118(14) . ?
I2_5 C3_5 2.100(14) . ?
I3_5 C5_5 2.100(14) . ?
F1_5 C2_5 1.34(2) . ?
F2_5 C4_5 1.255(19) . ?
F3_5 C6_5 1.336(19) . ?
C1_5 C2_5 1.381(13) . ?
C1_5 C6_5 1.387(13) . ?
C2_5 C3_5 1.397(12) . ?
C3_5 C4_5 1.380(12) . ?
C4_5 C5_5 1.388(12) . ?
C5_5 C6_5 1.384(12) . ?
I1_6 C1_6 2.102(9) . ?
I2_6 C3_6 2.115(10) . ?
I3_6 C5_6 2.107(10) . ?
F1_6 C2_6 1.321(18) . ?
F2_6 C4_6 1.358(16) . ?
F3_6 C6_6 1.306(17) . ?
C1_6 C2_6 1.3900 . ?
C1_6 C6_6 1.3900 . ?
C2_6 C3_6 1.3900 . ?
C3_6 C4_6 1.3900 . ?
C4_6 C5_6 1.3900 . ?
C5_6 C6_6 1.3900 . ?
I1_7 C1_7 2.105(14) . ?
I2_7 C3_7 2.115(14) . ?
I3_7 C5_7 2.101(14) . ?
F1_7 C2_7 1.35(2) . ?
F2_7 C4_7 1.288(19) . ?
F3_7 C6_7 1.308(19) . ?
C1_7 C2_7 1.374(13) . ?
C1_7 C6_7 1.385(13) . ?
C2_7 C3_7 1.398(12) . ?
C3_7 C4_7 1.393(13) . ?
C4_7 C5_7 1.393(12) . ?
C5_7 C6_7 1.382(12) . ?
I1_8 C1_8 2.106(14) . ?
I2_8 C3_8 2.100(14) . ?
I3_8 C5_8 2.094(14) . ?
F1_8 C2_8 1.306(19) . ?
F2_8 C4_8 1.321(18) . ?
F3_8 C6_8 1.342(18) . ?
C1_8 C2_8 1.377(13) . ?
C1_8 C6_8 1.383(13) . ?
C2_8 C3_8 1.387(12) . ?
C3_8 C4_8 1.388(12) . ?
C4_8 C5_8 1.383(12) . ?
C5_8 C6_8 1.392(12) . ?
O1_9 C7_9 1.227(14) . ?
O2_9 C8_9 1.236(14) . ?
N2_9 C3_9 1.33(3) . ?
N2_9 C1_9 1.34(2) . ?
C1_9 C6_9 1.396(13) . ?
C1_9 C14_9 1.49(2) . ?
C3_9 C4_9 1.390(14) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.388(13) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.382(13) . ?
C5_9 H5_9 0.9500 . ?
C6_9 C7_9 1.482(13) . ?
C7_9 C8_9 1.486(13) . ?
C8_9 C9_9 1.490(13) . ?
C9_9 C10_9 1.385(13) . ?
C9_9 C14_9 1.390(13) . ?
C10_9 C11_9 1.376(13) . ?
C10_9 H10_9 0.9500 . ?
C11_9 C12_9 1.380(13) . ?
C11_9 H11_9 0.9500 . ?
C12_9 N13_9 1.35(3) . ?
C12_9 H12_9 0.9500 . ?
N13_9 C14_9 1.34(2) . ?
O1_10 C7_10 1.224(14) . ?
O2_10 C8_10 1.234(14) . ?
N2_10 C3_10 1.33(3) . ?
N2_10 C1_10 1.35(3) . ?
C1_10 C6_10 1.395(13) . ?
C1_10 C14_10 1.46(2) . ?
C3_10 C4_10 1.390(14) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.382(13) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.385(13) . ?
C5_10 H5_10 0.9500 . ?
C6_10 C7_10 1.492(13) . ?
C7_10 C8_10 1.486(13) . ?
C8_10 C9_10 1.488(13) . ?
C9_10 C10_10 1.378(13) . ?
C9_10 C14_10 1.388(13) . ?
C10_10 C11_10 1.376(13) . ?
C10_10 H10_10 0.9500 . ?
C11_10 C12_10 1.381(14) . ?
C11_10 H11_10 0.9500 . ?
C12_10 N13_10 1.35(3) . ?
C12_10 H12_10 0.9500 . ?
N13_10 C14_10 1.36(3) . ?
O1_11 C7_11 1.225(14) . ?
O2_11 C8_11 1.228(13) . ?
N2_11 C3_11 1.33(3) . ?
N2_11 C1_11 1.36(2) . ?
C1_11 C6_11 1.396(13) . ?
C1_11 C14_11 1.49(2) . ?
C3_11 C4_11 1.386(14) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.387(13) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.382(13) . ?
C5_11 H5_11 0.9500 . ?
C6_11 C7_11 1.482(13) . ?
C7_11 C8_11 1.489(13) . ?
C8_11 C9_11 1.483(13) . ?
C9_11 C10_11 1.383(12) . ?
C9_11 C14_11 1.387(12) . ?
C10_11 C11_11 1.378(13) . ?
C10_11 H10_11 0.9500 . ?
C11_11 C12_11 1.375(13) . ?
C11_11 H11_11 0.9500 . ?
C12_11 N13_11 1.34(3) . ?
C12_11 H12_11 0.9500 . ?
N13_11 C14_11 1.35(2) . ?
O1_12 C7_12 1.226(13) . ?
O2_12 C8_12 1.229(14) . ?
N2_12 C1_12 1.35(2) . ?
N2_12 C3_12 1.35(3) . ?
C1_12 C6_12 1.390(13) . ?
C1_12 C14_12 1.50(2) . ?
C3_12 C4_12 1.386(13) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.386(13) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.387(13) . ?
C5_12 H5_12 0.9500 . ?
C6_12 C7_12 1.486(13) . ?
C7_12 C8_12 1.488(13) . ?
C8_12 C9_12 1.491(13) . ?
C9_12 C14_12 1.384(13) . ?
C9_12 C10_12 1.387(13) . ?
C10_12 C11_12 1.383(13) . ?
C10_12 H10_12 0.9500 . ?
C11_12 C12_12 1.378(14) . ?
C11_12 H11_12 0.9500 . ?
C12_12 N13_12 1.36(3) . ?
C12_12 H12_12 0.9500 . ?
N13_12 C14_12 1.35(2) . ?
O1_13 C7_13 1.220(13) . ?
O2_13 C8_13 1.226(14) . ?
N2_13 C3_13 1.35(3) . ?
N2_13 C1_13 1.37(2) . ?
C1_13 C6_13 1.389(13) . ?
C1_13 C14_13 1.49(2) . ?
C3_13 C4_13 1.390(13) . ?
C3_13 H3_13 0.9500 . ?
C4_13 C5_13 1.385(13) . ?
C4_13 H4_13 0.9500 . ?
C5_13 C6_13 1.383(13) . ?
C5_13 H5_13 0.9500 . ?
C6_13 C7_13 1.483(13) . ?
C7_13 C8_13 1.487(13) . ?
C8_13 C9_13 1.486(13) . ?
C9_13 C10_13 1.381(13) . ?
C9_13 C14_13 1.391(13) . ?
C10_13 C11_13 1.379(13) . ?
C10_13 H10_13 0.9500 . ?
C11_13 C12_13 1.376(14) . ?
C11_13 H11_13 0.9500 . ?
C12_13 N13_13 1.40(3) . ?
C12_13 H12_13 0.9500 . ?
N13_13 C14_13 1.37(2) . ?
O1_14 C7_14 1.226(14) . ?
O2_14 C8_14 1.232(14) . ?
N2_14 C3_14 1.33(3) . ?
N2_14 C1_14 1.37(2) . ?
C1_14 C6_14 1.394(12) . ?
C1_14 C14_14 1.47(2) . ?
C3_14 C4_14 1.385(13) . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.386(13) . ?
C4_14 H4_14 0.9500 . ?
C5_14 C6_14 1.385(13) . ?
C5_14 H5_14 0.9500 . ?
C6_14 C7_14 1.483(13) . ?
C7_14 C8_14 1.486(13) . ?
C8_14 C9_14 1.490(13) . ?
C9_14 C10_14 1.377(13) . ?
C9_14 C14_14 1.389(13) . ?
C10_14 C11_14 1.381(13) . ?
C10_14 H10_14 0.9500 . ?
C11_14 C12_14 1.381(14) . ?
C11_14 H11_14 0.9500 . ?
C12_14 N13_14 1.34(3) . ?
C12_14 H12_14 0.9500 . ?
N13_14 C14_14 1.37(2) . ?
O1_15 C7_15 1.223(13) . ?
O2_15 C8_15 1.222(13) . ?
C1_15 N2_15 1.36(2) . ?
C1_15 C6_15 1.391(13) . ?
C1_15 C14_15 1.48(2) . ?
N2_15 C3_15 1.40(3) . ?
C3_15 C4_15 1.379(14) . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.384(13) . ?
C4_15 H4_15 0.9500 . ?
C5_15 C6_15 1.394(13) . ?
C5_15 H5_15 0.9500 . ?
C6_15 C7_15 1.492(13) . ?
C7_15 C8_15 1.484(13) . ?
C8_15 C9_15 1.485(13) . ?
C9_15 C10_15 1.372(13) . ?
C9_15 C14_15 1.384(12) . ?
C10_15 C11_15 1.375(13) . ?
C10_15 H10_15 0.9500 . ?
C11_15 C12_15 1.379(13) . ?
C11_15 H11_15 0.9500 . ?
C12_15 N13_15 1.35(3) . ?
C12_15 H12_15 0.9500 . ?
N13_15 C14_15 1.35(2) . ?
O1_16 C7_16 1.220(14) . ?
O2_16 C8_16 1.230(14) . ?
N2_16 C1_16 1.31(3) . ?
N2_16 C3_16 1.38(3) . ?
C1_16 C6_16 1.396(13) . ?
C1_16 C14_16 1.49(2) . ?
C3_16 C4_16 1.387(14) . ?
C3_16 H3_16 0.9500 . ?
C4_16 C5_16 1.384(14) . ?
C4_16 H4_16 0.9500 . ?
C5_16 C6_16 1.388(13) . ?
C5_16 H5_16 0.9500 . ?
C6_16 C7_16 1.488(13) . ?
C7_16 C8_16 1.480(13) . ?
C8_16 C9_16 1.487(13) . ?
C9_16 C10_16 1.376(13) . ?
C9_16 C14_16 1.388(13) . ?
C10_16 C11_16 1.375(13) . ?
C10_16 H10_16 0.9500 . ?
C11_16 C12_16 1.376(14) . ?
C11_16 H11_16 0.9500 . ?
C12_16 N13_16 1.36(3) . ?
C12_16 H12_16 0.9500 . ?
N13_16 C14_16 1.37(3) . ?

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
C6_1 C1_1 C2_1 118.0(12) . . ?
C6_1 C1_1 I1_1 120.6(10) . . ?
C2_1 C1_1 I1_1 121.4(10) . . ?
F1_1 C2_1 C3_1 121.6(13) . . ?
F1_1 C2_1 C1_1 117.1(13) . . ?
C3_1 C2_1 C1_1 121.3(12) . . ?
C4_1 C3_1 C2_1 118.8(11) . . ?
C4_1 C3_1 I2_1 122.4(10) . . ?
C2_1 C3_1 I2_1 118.7(10) . . ?
F2_1 C4_1 C3_1 118.6(12) . . ?
F2_1 C4_1 C5_1 118.9(12) . . ?
C3_1 C4_1 C5_1 122.4(11) . . ?
C6_1 C5_1 C4_1 116.5(11) . . ?
C6_1 C5_1 I3_1 122.0(10) . . ?
C4_1 C5_1 I3_1 121.5(10) . . ?
F3_1 C6_1 C1_1 119.6(13) . . ?
F3_1 C6_1 C5_1 117.5(13) . . ?
C1_1 C6_1 C5_1 122.9(12) . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 I1_2 117.8(8) . . ?
C6_2 C1_2 I1_2 121.9(8) . . ?
F4_2 C2_2 C1_2 124.2(13) . . ?
F4_2 C2_2 C3_2 115.7(13) . . ?
C1_2 C2_2 C3_2 120.0 . . ?
C2_2 C3_2 C4_2 120.0 . . ?
C2_2 C3_2 I2_2 123.0(8) . . ?
C4_2 C3_2 I2_2 117.0(8) . . ?
F5_2 C4_2 C5_2 115.7(13) . . ?
F5_2 C4_2 C3_2 124.3(13) . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 I3_2 121.5(8) . . ?
C6_2 C5_2 I3_2 118.3(8) . . ?
F6_2 C6_2 C5_2 119.1(13) . . ?
F6_2 C6_2 C1_2 120.9(13) . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C2_3 C1_3 C6_3 119.0(12) . . ?
C2_3 C1_3 I1_3 120.2(10) . . ?
C6_3 C1_3 I1_3 120.8(10) . . ?
F1_3 C2_3 C1_3 118.9(13) . . ?
F1_3 C2_3 C3_3 120.8(13) . . ?
C1_3 C2_3 C3_3 120.2(12) . . ?
C4_3 C3_3 C2_3 120.1(12) . . ?
C4_3 C3_3 I2_3 121.3(10) . . ?
C2_3 C3_3 I2_3 118.6(10) . . ?
F2_3 C4_3 C3_3 119.1(13) . . ?
F2_3 C4_3 C5_3 120.0(13) . . ?
C3_3 C4_3 C5_3 120.8(11) . . ?
C6_3 C5_3 C4_3 117.8(12) . . ?
C6_3 C5_3 I3_3 123.3(10) . . ?
C4_3 C5_3 I3_3 118.9(10) . . ?
F3_3 C6_3 C1_3 120.5(13) . . ?
F3_3 C6_3 C5_3 117.4(13) . . ?
C1_3 C6_3 C5_3 122.1(12) . . ?
C2_4 C1_4 C6_4 117.7(12) . . ?
C2_4 C1_4 I1_4 119.9(10) . . ?
C6_4 C1_4 I1_4 122.4(10) . . ?
F1_4 C2_4 C1_4 120.3(13) . . ?
F1_4 C2_4 C3_4 117.4(13) . . ?
C1_4 C2_4 C3_4 122.3(12) . . ?
C2_4 C3_4 C4_4 118.2(12) . . ?
C2_4 C3_4 I2_4 121.8(10) . . ?
C4_4 C3_4 I2_4 120.0(10) . . ?
F2_4 C4_4 C5_4 118.5(13) . . ?
F2_4 C4_4 C3_4 120.3(13) . . ?
C5_4 C4_4 C3_4 121.2(11) . . ?
C4_4 C5_4 C6_4 118.1(12) . . ?
C4_4 C5_4 I3_4 120.7(10) . . ?
C6_4 C5_4 I3_4 121.2(10) . . ?
F3_4 C6_4 C1_4 117.4(13) . . ?
F3_4 C6_4 C5_4 120.2(13) . . ?
C1_4 C6_4 C5_4 122.4(12) . . ?
C2_5 C1_5 C6_5 118.4(12) . . ?
C2_5 C1_5 I1_5 121.5(10) . . ?
C6_5 C1_5 I1_5 120.1(10) . . ?
F1_5 C2_5 C1_5 117.3(13) . . ?
F1_5 C2_5 C3_5 122.0(13) . . ?
C1_5 C2_5 C3_5 120.7(12) . . ?
C4_5 C3_5 C2_5 120.4(12) . . ?
C4_5 C3_5 I2_5 121.6(10) . . ?
C2_5 C3_5 I2_5 118.0(10) . . ?
F2_5 C4_5 C3_5 119.4(14) . . ?
F2_5 C4_5 C5_5 121.5(14) . . ?
C3_5 C4_5 C5_5 118.9(11) . . ?
C6_5 C5_5 C4_5 120.1(12) . . ?
C6_5 C5_5 I3_5 120.9(10) . . ?
C4_5 C5_5 I3_5 118.5(10) . . ?
F3_5 C6_5 C5_5 119.3(13) . . ?
F3_5 C6_5 C1_5 119.5(13) . . ?
C5_5 C6_5 C1_5 121.1(12) . . ?
C2_6 C1_6 C6_6 120.0 . . ?
C2_6 C1_6 I1_6 120.4(7) . . ?
C6_6 C1_6 I1_6 119.6(7) . . ?
F1_6 C2_6 C1_6 118.8(11) . . ?
F1_6 C2_6 C3_6 121.2(11) . . ?
C1_6 C2_6 C3_6 120.0 . . ?
C2_6 C3_6 C4_6 120.0 . . ?
C2_6 C3_6 I2_6 119.3(7) . . ?
C4_6 C3_6 I2_6 120.7(7) . . ?
F2_6 C4_6 C3_6 117.1(12) . . ?
F2_6 C4_6 C5_6 122.9(12) . . ?
C3_6 C4_6 C5_6 120.0 . . ?
C6_6 C5_6 C4_6 120.0 . . ?
C6_6 C5_6 I3_6 121.2(7) . . ?
C4_6 C5_6 I3_6 118.8(7) . . ?
F3_6 C6_6 C5_6 119.2(12) . . ?
F3_6 C6_6 C1_6 120.7(11) . . ?
C5_6 C6_6 C1_6 120.0 . . ?
C2_7 C1_7 C6_7 118.9(12) . . ?
C2_7 C1_7 I1_7 120.2(10) . . ?
C6_7 C1_7 I1_7 120.9(10) . . ?
F1_7 C2_7 C1_7 121.0(13) . . ?
F1_7 C2_7 C3_7 118.0(13) . . ?
C1_7 C2_7 C3_7 121.0(12) . . ?
C4_7 C3_7 C2_7 120.0(12) . . ?
C4_7 C3_7 I2_7 120.8(10) . . ?
C2_7 C3_7 I2_7 119.3(10) . . ?
F2_7 C4_7 C5_7 121.1(14) . . ?
F2_7 C4_7 C3_7 120.1(14) . . ?
C5_7 C4_7 C3_7 118.6(11) . . ?
C6_7 C5_7 C4_7 120.5(12) . . ?
C6_7 C5_7 I3_7 120.2(10) . . ?
C4_7 C5_7 I3_7 119.1(10) . . ?
F3_7 C6_7 C5_7 119.6(13) . . ?
F3_7 C6_7 C1_7 119.4(13) . . ?
C5_7 C6_7 C1_7 120.9(12) . . ?
C2_8 C1_8 C6_8 118.2(12) . . ?
C2_8 C1_8 I1_8 120.3(10) . . ?
C6_8 C1_8 I1_8 121.5(10) . . ?
F1_8 C2_8 C1_8 120.6(13) . . ?
F1_8 C2_8 C3_8 117.5(13) . . ?
C1_8 C2_8 C3_8 121.8(12) . . ?
C2_8 C3_8 C4_8 118.8(11) . . ?
C2_8 C3_8 I2_8 120.3(10) . . ?
C4_8 C3_8 I2_8 120.9(10) . . ?
F2_8 C4_8 C5_8 119.1(13) . . ?
F2_8 C4_8 C3_8 120.0(13) . . ?
C5_8 C4_8 C3_8 120.8(11) . . ?
C4_8 C5_8 C6_8 118.6(11) . . ?
C4_8 C5_8 I3_8 121.6(10) . . ?
C6_8 C5_8 I3_8 119.6(10) . . ?
F3_8 C6_8 C1_8 118.9(12) . . ?
F3_8 C6_8 C5_8 119.4(13) . . ?
C1_8 C6_8 C5_8 121.7(12) . . ?
C3_9 N2_9 C1_9 119.2(18) . . ?
N2_9 C1_9 C6_9 121.4(15) . . ?
N2_9 C1_9 C14_9 118.0(14) . . ?
C6_9 C1_9 C14_9 120.6(12) . . ?
N2_9 C3_9 C4_9 122.6(17) . . ?
N2_9 C3_9 H3_9 118.7 . . ?
C4_9 C3_9 H3_9 118.7 . . ?
C5_9 C4_9 C3_9 118.7(16) . . ?
C5_9 C4_9 H4_9 120.6 . . ?
C3_9 C4_9 H4_9 120.6 . . ?
C6_9 C5_9 C4_9 118.5(14) . . ?
C6_9 C5_9 H5_9 120.7 . . ?
C4_9 C5_9 H5_9 120.7 . . ?
C5_9 C6_9 C1_9 119.5(13) . . ?
C5_9 C6_9 C7_9 120.3(13) . . ?
C1_9 C6_9 C7_9 120.2(11) . . ?
O1_9 C7_9 C6_9 122.8(15) . . ?
O1_9 C7_9 C8_9 118.2(15) . . ?
C6_9 C7_9 C8_9 119.1(11) . . ?
O2_9 C8_9 C7_9 121.5(15) . . ?
O2_9 C8_9 C9_9 119.9(15) . . ?
C7_9 C8_9 C9_9 118.6(10) . . ?
C10_9 C9_9 C14_9 119.4(12) . . ?
C10_9 C9_9 C8_9 120.7(12) . . ?
C14_9 C9_9 C8_9 119.8(11) . . ?
C11_9 C10_9 C9_9 119.8(13) . . ?
C11_9 C10_9 H10_9 120.1 . . ?
C9_9 C10_9 H10_9 120.1 . . ?
C10_9 C11_9 C12_9 118.2(15) . . ?
C10_9 C11_9 H11_9 120.9 . . ?
C12_9 C11_9 H11_9 120.9 . . ?
N13_9 C12_9 C11_9 122.3(16) . . ?
N13_9 C12_9 H12_9 118.9 . . ?
C11_9 C12_9 H12_9 118.9 . . ?
C14_9 N13_9 C12_9 119.7(15) . . ?
N13_9 C14_9 C9_9 120.7(15) . . ?
N13_9 C14_9 C1_9 117.9(13) . . ?
C9_9 C14_9 C1_9 121.4(12) . . ?
C3_10 N2_10 C1_10 119(2) . . ?
N2_10 C1_10 C6_10 121.5(16) . . ?
N2_10 C1_10 C14_10 115.9(16) . . ?
C6_10 C1_10 C14_10 122.7(13) . . ?
N2_10 C3_10 C4_10 122.6(19) . . ?
N2_10 C3_10 H3_10 118.7 . . ?
C4_10 C3_10 H3_10 118.7 . . ?
C5_10 C4_10 C3_10 118.0(16) . . ?
C5_10 C4_10 H4_10 121.0 . . ?
C3_10 C4_10 H4_10 121.0 . . ?
C4_10 C5_10 C6_10 119.9(14) . . ?
C4_10 C5_10 H5_10 120.1 . . ?
C6_10 C5_10 H5_10 120.1 . . ?
C5_10 C6_10 C1_10 118.5(14) . . ?
C5_10 C6_10 C7_10 123.1(14) . . ?
C1_10 C6_10 C7_10 118.3(12) . . ?
O1_10 C7_10 C8_10 121.1(15) . . ?
O1_10 C7_10 C6_10 119.8(16) . . ?
C8_10 C7_10 C6_10 119.0(11) . . ?
O2_10 C8_10 C7_10 119.2(16) . . ?
O2_10 C8_10 C9_10 121.5(16) . . ?
C7_10 C8_10 C9_10 119.2(11) . . ?
C10_10 C9_10 C14_10 120.5(14) . . ?
C10_10 C9_10 C8_10 120.0(14) . . ?
C14_10 C9_10 C8_10 119.3(12) . . ?
C11_10 C10_10 C9_10 119.7(14) . . ?
C11_10 C10_10 H10_10 120.2 . . ?
C9_10 C10_10 H10_10 120.2 . . ?
C10_10 C11_10 C12_10 117.1(16) . . ?
C10_10 C11_10 H11_10 121.4 . . ?
C12_10 C11_10 H11_10 121.4 . . ?
N13_10 C12_10 C11_10 124.3(19) . . ?
N13_10 C12_10 H12_10 117.9 . . ?
C11_10 C12_10 H12_10 117.9 . . ?
C12_10 N13_10 C14_10 118(2) . . ?
N13_10 C14_10 C9_10 120.1(16) . . ?
N13_10 C14_10 C1_10 118.5(16) . . ?
C9_10 C14_10 C1_10 121.1(13) . . ?
C3_11 N2_11 C1_11 120.1(18) . . ?
N2_11 C1_11 C6_11 121.4(15) . . ?
N2_11 C1_11 C14_11 119.2(14) . . ?
C6_11 C1_11 C14_11 119.4(12) . . ?
N2_11 C3_11 C4_11 120.8(17) . . ?
N2_11 C3_11 H3_11 119.6 . . ?
C4_11 C3_11 H3_11 119.6 . . ?
C3_11 C4_11 C5_11 120.2(15) . . ?
C3_11 C4_11 H4_11 119.9 . . ?
C5_11 C4_11 H4_11 119.9 . . ?
C6_11 C5_11 C4_11 118.7(14) . . ?
C6_11 C5_11 H5_11 120.6 . . ?
C4_11 C5_11 H5_11 120.6 . . ?
C5_11 C6_11 C1_11 118.7(12) . . ?
C5_11 C6_11 C7_11 119.5(13) . . ?
C1_11 C6_11 C7_11 121.8(11) . . ?
O1_11 C7_11 C6_11 122.5(15) . . ?
O1_11 C7_11 C8_11 119.5(14) . . ?
C6_11 C7_11 C8_11 117.7(10) . . ?
O2_11 C8_11 C9_11 119.1(14) . . ?
O2_11 C8_11 C7_11 122.1(14) . . ?
C9_11 C8_11 C7_11 118.8(10) . . ?
C10_11 C9_11 C14_11 118.2(12) . . ?
C10_11 C9_11 C8_11 121.2(12) . . ?
C14_11 C9_11 C8_11 120.6(11) . . ?
C11_11 C10_11 C9_11 119.0(13) . . ?
C11_11 C10_11 H10_11 120.5 . . ?
C9_11 C10_11 H10_11 120.5 . . ?
C12_11 C11_11 C10_11 119.6(15) . . ?
C12_11 C11_11 H11_11 120.2 . . ?
C10_11 C11_11 H11_11 120.2 . . ?
N13_11 C12_11 C11_11 122.6(16) . . ?
N13_11 C12_11 H12_11 118.7 . . ?
C11_11 C12_11 H12_11 118.7 . . ?
C12_11 N13_11 C14_11 117.4(15) . . ?
N13_11 C14_11 C9_11 123.1(14) . . ?
N13_11 C14_11 C1_11 115.6(13) . . ?
C9_11 C14_11 C1_11 121.3(12) . . ?
C1_12 N2_12 C3_12 117.3(16) . . ?
N2_12 C1_12 C6_12 122.2(14) . . ?
N2_12 C1_12 C14_12 116.8(13) . . ?
C6_12 C1_12 C14_12 120.9(12) . . ?
N2_12 C3_12 C4_12 123.4(16) . . ?
N2_12 C3_12 H3_12 118.3 . . ?
C4_12 C3_12 H3_12 118.3 . . ?
C5_12 C4_12 C3_12 118.8(15) . . ?
C5_12 C4_12 H4_12 120.6 . . ?
C3_12 C4_12 H4_12 120.6 . . ?
C4_12 C5_12 C6_12 118.5(13) . . ?
C4_12 C5_12 H5_12 120.8 . . ?
C6_12 C5_12 H5_12 120.8 . . ?
C5_12 C6_12 C1_12 119.7(12) . . ?
C5_12 C6_12 C7_12 119.5(12) . . ?
C1_12 C6_12 C7_12 120.7(11) . . ?
O1_12 C7_12 C6_12 121.9(14) . . ?
O1_12 C7_12 C8_12 119.6(14) . . ?
C6_12 C7_12 C8_12 118.5(10) . . ?
O2_12 C8_12 C7_12 120.8(14) . . ?
O2_12 C8_12 C9_12 121.0(14) . . ?
C7_12 C8_12 C9_12 118.2(10) . . ?
C14_12 C9_12 C10_12 117.6(12) . . ?
C14_12 C9_12 C8_12 121.5(11) . . ?
C10_12 C9_12 C8_12 121.0(13) . . ?
C11_12 C10_12 C9_12 119.7(14) . . ?
C11_12 C10_12 H10_12 120.1 . . ?
C9_12 C10_12 H10_12 120.1 . . ?
C12_12 C11_12 C10_12 119.6(15) . . ?
C12_12 C11_12 H11_12 120.2 . . ?
C10_12 C11_12 H11_12 120.2 . . ?
N13_12 C12_12 C11_12 121.5(16) . . ?
N13_12 C12_12 H12_12 119.2 . . ?
C11_12 C12_12 H12_12 119.2 . . ?
C14_12 N13_12 C12_12 117.9(17) . . ?
N13_12 C14_12 C9_12 123.5(15) . . ?
N13_12 C14_12 C1_12 116.4(14) . . ?
C9_12 C14_12 C1_12 120.0(12) . . ?
C3_13 N2_13 C1_13 116.3(15) . . ?
N2_13 C1_13 C6_13 122.1(14) . . ?
N2_13 C1_13 C14_13 116.8(13) . . ?
C6_13 C1_13 C14_13 121.1(12) . . ?
N2_13 C3_13 C4_13 124.6(16) . . ?
N2_13 C3_13 H3_13 117.7 . . ?
C4_13 C3_13 H3_13 117.7 . . ?
C5_13 C4_13 C3_13 117.8(14) . . ?
C5_13 C4_13 H4_13 121.1 . . ?
C3_13 C4_13 H4_13 121.1 . . ?
C6_13 C5_13 C4_13 119.3(13) . . ?
C6_13 C5_13 H5_13 120.4 . . ?
C4_13 C5_13 H5_13 120.4 . . ?
C5_13 C6_13 C1_13 119.8(12) . . ?
C5_13 C6_13 C7_13 119.9(12) . . ?
C1_13 C6_13 C7_13 120.2(11) . . ?
O1_13 C7_13 C6_13 119.4(15) . . ?
O1_13 C7_13 C8_13 121.5(15) . . ?
C6_13 C7_13 C8_13 118.9(10) . . ?
O2_13 C8_13 C9_13 120.4(14) . . ?
O2_13 C8_13 C7_13 121.1(14) . . ?
C9_13 C8_13 C7_13 118.5(10) . . ?
C10_13 C9_13 C14_13 118.0(12) . . ?
C10_13 C9_13 C8_13 121.2(13) . . ?
C14_13 C9_13 C8_13 120.4(11) . . ?
C11_13 C10_13 C9_13 119.4(13) . . ?
C11_13 C10_13 H10_13 120.3 . . ?
C9_13 C10_13 H10_13 120.3 . . ?
C12_13 C11_13 C10_13 120.5(16) . . ?
C12_13 C11_13 H11_13 119.7 . . ?
C10_13 C11_13 H11_13 119.7 . . ?
C11_13 C12_13 N13_13 122.3(16) . . ?
C11_13 C12_13 H12_13 118.8 . . ?
N13_13 C12_13 H12_13 118.8 . . ?
C14_13 N13_13 C12_13 114.9(17) . . ?
N13_13 C14_13 C9_13 124.7(15) . . ?
N13_13 C14_13 C1_13 114.6(14) . . ?
C9_13 C14_13 C1_13 120.6(12) . . ?
C3_14 N2_14 C1_14 119.9(16) . . ?
N2_14 C1_14 C6_14 119.9(14) . . ?
N2_14 C1_14 C14_14 118.9(13) . . ?
C6_14 C1_14 C14_14 121.2(12) . . ?
N2_14 C3_14 C4_14 123.0(16) . . ?
N2_14 C3_14 H3_14 118.5 . . ?
C4_14 C3_14 H3_14 118.5 . . ?
C3_14 C4_14 C5_14 117.9(15) . . ?
C3_14 C4_14 H4_14 121.0 . . ?
C5_14 C4_14 H4_14 121.0 . . ?
C6_14 C5_14 C4_14 119.7(13) . . ?
C6_14 C5_14 H5_14 120.1 . . ?
C4_14 C5_14 H5_14 120.1 . . ?
C5_14 C6_14 C1_14 119.6(12) . . ?
C5_14 C6_14 C7_14 120.0(12) . . ?
C1_14 C6_14 C7_14 120.4(11) . . ?
O1_14 C7_14 C6_14 119.5(15) . . ?
O1_14 C7_14 C8_14 121.9(15) . . ?
C6_14 C7_14 C8_14 118.5(10) . . ?
O2_14 C8_14 C7_14 119.0(14) . . ?
O2_14 C8_14 C9_14 122.6(15) . . ?
C7_14 C8_14 C9_14 118.3(11) . . ?
C10_14 C9_14 C14_14 118.8(12) . . ?
C10_14 C9_14 C8_14 120.4(13) . . ?
C14_14 C9_14 C8_14 120.7(11) . . ?
C9_14 C10_14 C11_14 118.7(14) . . ?
C9_14 C10_14 H10_14 120.6 . . ?
C11_14 C10_14 H10_14 120.6 . . ?
C10_14 C11_14 C12_14 119.6(16) . . ?
C10_14 C11_14 H11_14 120.2 . . ?
C12_14 C11_14 H11_14 120.2 . . ?
N13_14 C12_14 C11_14 123.2(17) . . ?
N13_14 C12_14 H12_14 118.4 . . ?
C11_14 C12_14 H12_14 118.4 . . ?
C12_14 N13_14 C14_14 116.6(17) . . ?
N13_14 C14_14 C9_14 123.0(15) . . ?
N13_14 C14_14 C1_14 116.4(14) . . ?
C9_14 C14_14 C1_14 120.6(12) . . ?
N2_15 C1_15 C6_15 124.4(15) . . ?
N2_15 C1_15 C14_15 114.8(14) . . ?
C6_15 C1_15 C14_15 120.8(12) . . ?
C1_15 N2_15 C3_15 116.4(18) . . ?
C4_15 C3_15 N2_15 121.1(16) . . ?
C4_15 C3_15 H3_15 119.4 . . ?
N2_15 C3_15 H3_15 119.4 . . ?
C3_15 C4_15 C5_15 120.9(16) . . ?
C3_15 C4_15 H4_15 119.6 . . ?
C5_15 C4_15 H4_15 119.6 . . ?
C4_15 C5_15 C6_15 119.1(13) . . ?
C4_15 C5_15 H5_15 120.4 . . ?
C6_15 C5_15 H5_15 120.4 . . ?
C1_15 C6_15 C5_15 118.0(12) . . ?
C1_15 C6_15 C7_15 120.9(11) . . ?
C5_15 C6_15 C7_15 121.1(13) . . ?
O1_15 C7_15 C8_15 122.5(14) . . ?
O1_15 C7_15 C6_15 119.6(14) . . ?
C8_15 C7_15 C6_15 117.9(10) . . ?
O2_15 C8_15 C7_15 119.9(14) . . ?
O2_15 C8_15 C9_15 121.5(14) . . ?
C7_15 C8_15 C9_15 118.6(10) . . ?
C10_15 C9_15 C14_15 119.5(12) . . ?
C10_15 C9_15 C8_15 119.3(12) . . ?
C14_15 C9_15 C8_15 121.2(11) . . ?
C9_15 C10_15 C11_15 119.9(13) . . ?
C9_15 C10_15 H10_15 120.1 . . ?
C11_15 C10_15 H10_15 120.1 . . ?
C10_15 C11_15 C12_15 118.0(15) . . ?
C10_15 C11_15 H11_15 121.0 . . ?
C12_15 C11_15 H11_15 121.0 . . ?
N13_15 C12_15 C11_15 123.0(16) . . ?
N13_15 C12_15 H12_15 118.5 . . ?
C11_15 C12_15 H12_15 118.5 . . ?
C14_15 N13_15 C12_15 118.1(16) . . ?
N13_15 C14_15 C9_15 121.4(14) . . ?
N13_15 C14_15 C1_15 118.2(14) . . ?
C9_15 C14_15 C1_15 120.3(12) . . ?
C1_16 N2_16 C3_16 120(2) . . ?
N2_16 C1_16 C6_16 122.0(17) . . ?
N2_16 C1_16 C14_16 116.9(17) . . ?
C6_16 C1_16 C14_16 121.1(13) . . ?
N2_16 C3_16 C4_16 120.0(19) . . ?
N2_16 C3_16 H3_16 120.0 . . ?
C4_16 C3_16 H3_16 120.0 . . ?
C5_16 C4_16 C3_16 119.6(17) . . ?
C5_16 C4_16 H4_16 120.2 . . ?
C3_16 C4_16 H4_16 120.2 . . ?
C4_16 C5_16 C6_16 118.9(15) . . ?
C4_16 C5_16 H5_16 120.5 . . ?
C6_16 C5_16 H5_16 120.5 . . ?
C5_16 C6_16 C1_16 118.9(14) . . ?
C5_16 C6_16 C7_16 120.8(14) . . ?
C1_16 C6_16 C7_16 120.2(12) . . ?
O1_16 C7_16 C8_16 120.1(16) . . ?
O1_16 C7_16 C6_16 121.8(16) . . ?
C8_16 C7_16 C6_16 118.1(11) . . ?
O2_16 C8_16 C7_16 120.1(16) . . ?
O2_16 C8_16 C9_16 120.2(16) . . ?
C7_16 C8_16 C9_16 119.7(11) . . ?
C10_16 C9_16 C14_16 119.9(14) . . ?
C10_16 C9_16 C8_16 120.2(14) . . ?
C14_16 C9_16 C8_16 119.9(12) . . ?
C11_16 C10_16 C9_16 119.7(14) . . ?
C11_16 C10_16 H10_16 120.1 . . ?
C9_16 C10_16 H10_16 120.1 . . ?
C10_16 C11_16 C12_16 118.6(16) . . ?
C10_16 C11_16 H11_16 120.7 . . ?
C12_16 C11_16 H11_16 120.7 . . ?
N13_16 C12_16 C11_16 122.9(19) . . ?
N13_16 C12_16 H12_16 118.5 . . ?
C11_16 C12_16 H12_16 118.5 . . ?
C12_16 N13_16 C14_16 118.0(19) . . ?
N13_16 C14_16 C9_16 120.8(16) . . ?
N13_16 C14_16 C1_16 118.5(16) . . ?
C9_16 C14_16 C1_16 120.7(13) . . ?

_refine_diff_density_max         5.382
_refine_diff_density_min         -2.961
_refine_diff_density_rms         0.353


# start Validation Reply Form
_vrf_PLAT971_K1780               
;
PROBLEM: Check Calcd Resid. Dens.  1.04Ang From I1_6            5.85 eA-3  
RESPONSE: Remnant e- density from a disordered C6F3I3 unit, or twin
contribution (or combination thereof). Attempts to model these contributions
did not significantly improve statistics and only served to obfuscate the
structure. Twin or disorder percentages were determined to be less than 5%
and, in combination with the above reasons, were discarded.
;
_vrf_PLAT972_K1780               
;
PROBLEM: Check Calcd Resid. Dens.  2.35Ang From I1_2           -3.70 eA-3  
RESPONSE: Remnant e- density from a disordered C6F3I3 unit, or twin
contribution (or combination thereof). Attempts to model these contributions
did not significantly improve statistics and only served to obfuscate the
structure. Twin or disorder percentages were determined to be less than 5%
and, in combination with the above reasons, were discarded.
;
_vrf_PLAT975_K1780               
;
PROBLEM: Check Calcd Resid. Dens.  1.01Ang From O2_16   .       5.06 eA-3  
RESPONSE: Remnant e- density from a disordered C6F3I3 unit, or twin
contribution (or combination thereof). Attempts to model these contributions
did not significantly improve statistics and only served to obfuscate the
structure. Twin or disorder percentages were determined to be less than 5%
and, in combination with the above reasons, were discarded.
;
_vrf_PLAT097_K1780               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       5.38 eA-3  
RESPONSE: Remnant e- density from a disordered C6F3I3 unit, or twin
contribution (or combination thereof). Attempts to model these contributions
did not significantly improve statistics and only served to obfuscate the
structure. Twin or disorder percentages were determined to be less than 5%
and, in combination with the above reasons, were discarded.
;
_vrf_PLAT342_K1780               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02116 Ang.  
RESPONSE: This is likely a combined result of small twin/disorder affects
in combination with significant use of restraints/constraints on atom
positions and ellipsoids. Despite low precision on weak element interatomic
distances, the precision on intermolecular distances is still enough to
yield reliable information on the extended structure.
;
# end Validation Reply Form
