# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1557847'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-08-17 downloaded from the CCDC.
;
_audit_creation_date             2017-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H7 N O'
_chemical_formula_sum            'C6 H7 N O'
_chemical_formula_weight         109.13
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   7.920(3)
_cell_length_b                   7.920(3)
_cell_length_c                   19.588(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1228.7(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1504
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.407
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0895 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.6295.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1126
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4574
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.878
_diffrn_reflns_theta_min         2.774
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                189
_reflns_number_total             454
_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_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+1.6047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1644
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups
2. Others
 Fixed Sof: H4B(0.5) H4A(0.25)
3.a Riding coordinates:
 C4(H4B,H4A)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O1 O 0.5000 0.7500 0.75409(14) 0.0606(11) Uani 1 4 d S T P A 2
N1 N 0.5000 0.7500 0.68659(17) 0.0515(11) Uani 1 4 d S T P A 2
C1 C 0.3532(5) 0.7500 0.65235(16) 0.0593(11) Uani 1 2 d S T P A 2
H1 H 0.2495 0.7500 0.6767 0.071 Uiso 1 2 calc RS T P A 2
C2 C 0.3521(6) 0.7500 0.58178(15) 0.0681(13) Uani 1 2 d S T P A 2
H2 H 0.2472 0.7500 0.5583 0.082 Uiso 1 2 calc RS T P A 2
C3 C 0.5000 0.7500 0.5449(2) 0.0591(14) Uani 1 4 d S T P . .
C4 C 0.5000 0.7500 0.4677(2) 0.085(2) Uani 1 4 d S T P A .
H4B H 0.3871 0.7488 0.4505 0.128 Uiso 0.5 1 d R . . B -1
H4A H 0.5540 0.8510 0.4527 0.128 Uiso 0.25 1 d R . . B -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
O1 N1 1.322(4) . ?
N1 C1 1.342(4) . ?
N1 C1 1.342(4) 10_564 ?
C1 H1 0.9500 . ?
C1 C2 1.382(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(4) . ?
C3 C2 1.376(4) 10_564 ?
C3 C4 1.511(6) . ?
C4 H4B 0.9562 . ?
C4 H4A 0.9535 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 N1 C1 119.98(19) . . ?
O1 N1 C1 119.98(19) . 10_564 ?
C1 N1 C1 120.0(4) . 10_564 ?
N1 C1 H1 119.8 . . ?
N1 C1 C2 120.3(4) . . ?
C2 C1 H1 119.8 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C2 116.7(4) . 10_564 ?
C2 C3 C4 121.7(2) . . ?
C2 C3 C4 121.7(2) 10_564 . ?
C3 C4 H4B 110.7 . . ?
C3 C4 H4A 107.9 . . ?
H4B C4 H4A 108.6 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2_DI4
_database_code_depnum_ccdc_archive 'CCDC 1557842'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_formula_moiety         '3.6(C4 F8 I2), 2(C9 H13 N O)'
_chemical_formula_sum            'C32.40 H26 F28.80 I7.20 N2 O2'
_chemical_formula_weight         1936.23

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'

_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                   12.6238(3)
_cell_length_b                   11.3737(3)
_cell_length_c                   21.9526(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.4035(15)
_cell_angle_gamma                90
_cell_volume                     3038.72(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    170.0(1)
_cell_measurement_reflns_used    6123
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      26.373

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_F_000             1782
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    3.793
_shelx_estimated_absorpt_T_min   0.350
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4593
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS 2008 (Sheldrick, 1996)'

_diffrn_ambient_temperature      170.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ scans + ω scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            22249
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.033
_diffrn_reflns_theta_max         26.851
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6428
_reflns_number_gt                5185
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_publication_material  
'OLEX2 (Dolomanov et al., 2009) & WinGX publication routines (Farrugia, 2012)'

_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)+(0.0944P)²+14.9138P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6428
_refine_ls_number_parameters     643
_refine_ls_number_restraints     2839
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1726
_refine_ls_wR_factor_gt          0.1622
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C3A C 0.4801(6) 0.4814(7) 0.0972(3) 0.0438(17) Uani 1 1 d . . . . .
H3A1 H 0.526174 0.553074 0.102066 0.053 Uiso 1 1 calc R U . . .
H3A2 H 0.527590 0.413598 0.094055 0.053 Uiso 1 1 calc R U . . .
C4A C 0.3920(6) 0.4907(7) 0.0369(3) 0.0393(15) Uani 1 1 d . . . . .
C5A C 0.3510(7) 0.5998(7) 0.0130(4) 0.0506(18) Uani 1 1 d . . . . .
H5A H 0.379606 0.668732 0.036017 0.061 Uiso 1 1 calc R U . . .
C6A C 0.2697(8) 0.6110(8) -0.0431(4) 0.060(2) Uani 1 1 d . . . . .
H6A H 0.242253 0.686216 -0.058385 0.071 Uiso 1 1 calc R U . . .
C7A C 0.2290(7) 0.5093(9) -0.0769(4) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.171240 0.514582 -0.114733 0.069 Uiso 1 1 calc R U . . .
C8A C 0.2729(8) 0.4006(9) -0.0552(4) 0.062(2) Uani 1 1 d . . . . .
H8A H 0.248168 0.331742 -0.079277 0.074 Uiso 1 1 calc R U . . .
C9A C 0.3521(7) 0.3926(7) 0.0011(4) 0.0511(19) Uani 1 1 d . . . . .
H9A H 0.380270 0.317364 0.015904 0.061 Uiso 1 1 calc R U . . .
C10A C 0.3763(8) 0.3568(10) 0.1530(4) 0.069(3) Uani 1 1 d . . . . .
H10A H 0.417827 0.291318 0.141690 0.103 Uiso 1 1 calc R U . . .
H10B H 0.305964 0.364928 0.120878 0.103 Uiso 1 1 calc R U . . .
H10C H 0.362713 0.341380 0.194165 0.103 Uiso 1 1 calc R U . . .
C11A C 0.3763(9) 0.5716(11) 0.1650(4) 0.076(3) Uani 1 1 d . . . . .
H11A H 0.354916 0.564162 0.204610 0.114 Uiso 1 1 calc R U . . .
H11B H 0.310198 0.577842 0.129593 0.114 Uiso 1 1 calc R U . . .
H11C H 0.421442 0.642158 0.166594 0.114 Uiso 1 1 calc R U . . .
N2A N 0.4401(5) 0.4666(6) 0.1562(3) 0.0403(13) Uani 1 1 d . . . . .
O1A O 0.5326(4) 0.4587(5) 0.2080(2) 0.0436(12) Uani 1 1 d . . . . .
C1S C 0.8329(7) 0.1753(8) 0.2134(5) 0.055(2) Uani 0.596(15) 1 d D U P A 1
C2S C 0.9426(6) 0.2421(8) 0.2324(5) 0.046(2) Uani 0.596(15) 1 d D U P A 1
C3S C 1.0483(6) 0.1748(9) 0.2456(5) 0.044(2) Uani 0.596(15) 1 d D U P A 1
C4S C 1.1565(7) 0.2427(8) 0.2547(5) 0.061(3) Uani 0.596(15) 1 d D U P A 1
F1S F 0.8384(9) 0.0861(8) 0.2545(7) 0.073(3) Uani 0.596(15) 1 d D U P A 1
F2S F 0.8194(9) 0.1299(11) 0.1550(5) 0.073(3) Uani 0.596(15) 1 d D U P A 1
F3S F 0.9449(10) 0.3018(11) 0.2863(5) 0.062(3) Uani 0.596(15) 1 d D U P A 1
F4S F 0.9394(9) 0.3235(10) 0.1874(6) 0.059(3) Uani 0.596(15) 1 d D U P A 1
F5S F 1.0606(11) 0.1197(12) 0.3018(6) 0.067(3) Uani 0.596(15) 1 d D U P A 1
F6S F 1.0424(11) 0.0913(11) 0.2021(6) 0.072(3) Uani 0.596(15) 1 d D U P A 1
F7S F 1.1672(9) 0.3092(9) 0.3068(7) 0.081(3) Uani 0.596(15) 1 d D U P A 1
F8S F 1.1496(8) 0.3165(10) 0.2062(7) 0.078(3) Uani 0.596(15) 1 d D U P A 1
I1S I 0.69511(4) 0.28758(5) 0.21311(2) 0.04739(17) Uani 1 1 d D . . . .
I2S I 1.29593(4) 0.12695(5) 0.26651(3) 0.05078(18) Uani 1 1 d D . . . .
C1S' C 0.8362(8) 0.1739(9) 0.2285(7) 0.059(3) Uani 0.404(15) 1 d D U P A 2
C2S' C 0.9422(7) 0.2400(11) 0.2277(6) 0.050(3) Uani 0.404(15) 1 d D U P A 2
C3S' C 1.0449(7) 0.1692(11) 0.2355(7) 0.046(3) Uani 0.404(15) 1 d D U P A 2
C4S' C 1.1513(8) 0.2339(10) 0.2348(7) 0.061(3) Uani 0.404(15) 1 d D U P A 2
F1S' F 0.8535(12) 0.1193(15) 0.2847(8) 0.074(4) Uani 0.404(15) 1 d D U P A 2
F2S' F 0.8198(11) 0.0933(12) 0.1819(9) 0.073(4) Uani 0.404(15) 1 d D U P A 2
F3S' F 0.9580(14) 0.3272(13) 0.2704(8) 0.059(4) Uani 0.404(15) 1 d D U P A 2
F4S' F 0.9215(14) 0.2902(16) 0.1697(7) 0.061(4) Uani 0.404(15) 1 d D U P A 2
F5S' F 1.0627(15) 0.0989(16) 0.2859(8) 0.057(4) Uani 0.404(15) 1 d D U P A 2
F6S' F 1.0264(15) 0.0977(16) 0.1841(9) 0.071(4) Uani 0.404(15) 1 d D U P A 2
F7S' F 1.1612(11) 0.3306(10) 0.2707(10) 0.077(4) Uani 0.404(15) 1 d D U P A 2
F8S' F 1.1388(11) 0.2660(16) 0.1741(7) 0.072(4) Uani 0.404(15) 1 d D U P A 2
C1T C 0.4526(8) 0.4302(7) 0.4153(4) 0.080(3) Uani 0.684(7) 1 d D U P B 1
C2T C 0.5159(7) 0.5093(7) 0.4699(3) 0.092(3) Uani 0.684(7) 1 d D U P B 1
F1T F 0.3470(7) 0.4580(10) 0.4096(4) 0.103(3) Uani 0.684(7) 1 d D U P B 1
F2T F 0.4692(10) 0.3192(6) 0.4360(4) 0.098(3) Uani 0.684(7) 1 d D U P B 1
F3T F 0.4981(11) 0.6213(6) 0.4479(4) 0.101(3) Uani 0.684(7) 1 d D U P B 1
F4T F 0.6221(7) 0.4814(13) 0.4759(4) 0.119(3) Uani 0.684(7) 1 d D U P B 1
I1T I 0.4978(2) 0.4480(2) 0.32810(11) 0.0474(4) Uani 0.684(7) 1 d D U P B 1
C1T' C 0.5775(11) 0.4848(12) 0.4383(5) 0.090(4) Uani 0.316(7) 1 d D U P B 2
C2T' C 0.4770(10) 0.4893(10) 0.4658(3) 0.104(4) Uani 0.316(7) 1 d D U P B 2
F1T' F 0.6369(15) 0.3932(16) 0.4674(6) 0.097(5) Uani 0.316(7) 1 d D U P B 2
F2T' F 0.6305(15) 0.5854(15) 0.4587(6) 0.095(4) Uani 0.316(7) 1 d D U P B 2
F3T' F 0.4262(17) 0.3861(16) 0.4478(9) 0.114(4) Uani 0.316(7) 1 d D U P B 2
F4T' F 0.4128(16) 0.5762(18) 0.4350(7) 0.106(4) Uani 0.316(7) 1 d D U P B 2
I1T' I 0.5346(6) 0.4657(5) 0.3374(2) 0.0592(11) Uani 0.316(7) 1 d D U P B 2
C1U C 0.9167(14) 0.3478(10) 0.4682(8) 0.163(6) Uani 0.375(2) 1 d D U P C 1
C2U C 1.0093(13) 0.4405(7) 0.4874(6) 0.164(7) Uani 0.375(2) 1 d D U P C 1
F1U F 0.8481(17) 0.3861(15) 0.4137(10) 0.170(7) Uani 0.375(2) 1 d D U P C 1
F2U F 0.865(2) 0.3529(16) 0.5145(12) 0.172(7) Uani 0.375(2) 1 d D U P C 1
F3U F 1.044(2) 0.457(2) 0.4346(9) 0.170(7) Uani 0.375(2) 1 d D U P C 1
F4U F 1.0936(16) 0.3879(17) 0.5299(12) 0.190(8) Uani 0.375(2) 1 d D U P C 1
I1U I 0.9629(3) 0.1705(4) 0.4529(2) 0.1326(12) Uani 0.375(2) 1 d D U P C 1
C1U' C 0.923(3) 0.3354(19) 0.4979(18) 0.161(7) Uani 0.1123(12) 1 d D U P D -2
C2U' C 0.961(3) 0.4362(17) 0.4617(16) 0.167(7) Uani 0.1123(12) 1 d D U P D -2
C3U' C 0.938(3) 0.5579(17) 0.4804(16) 0.154(8) Uani 0.1123(12) 1 d D U P D -2
C4U' C 1.033(2) 0.647(2) 0.4987(15) 0.130(9) Uani 0.1123(12) 1 d D U P D -2
F1U' F 0.815(2) 0.321(3) 0.470(3) 0.163(8) Uani 0.1123(12) 1 d D U P D -2
F2U' F 0.936(6) 0.376(3) 0.557(2) 0.158(8) Uani 0.1123(12) 1 d D U P D -2
F3U' F 0.910(6) 0.419(3) 0.4000(15) 0.166(8) Uani 0.1123(12) 1 d D U P D -2
F4U' F 1.070(4) 0.422(3) 0.468(3) 0.173(8) Uani 0.1123(12) 1 d D U P D -2
F5U' F 0.861(3) 0.607(3) 0.432(2) 0.153(12) Uani 0.1123(12) 1 d D U P D -2
F6U' F 0.895(4) 0.552(3) 0.530(2) 0.157(11) Uani 0.1123(12) 1 d D U P D -2
F7U' F 1.072(4) 0.659(3) 0.448(2) 0.123(11) Uani 0.1123(12) 1 d D U P D -2
F8U' F 1.112(3) 0.599(3) 0.546(2) 0.146(11) Uani 0.1123(12) 1 d D U P D -2
I1U' I 1.0101(10) 0.1728(14) 0.4998(7) 0.1326(12) Uani 0.1123(12) 1 d D U P D
-2
I2U' I 0.9845(12) 0.8155(16) 0.5269(9) 0.1326(12) Uani 0.1123(12) 1 d D . P D
-2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3A C4A 1.490(10) . ?
C3A N2A 1.521(8) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C9A 1.381(11) . ?
C4A C5A 1.393(11) . ?
C5A C6A 1.385(12) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.396(13) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.387(14) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.370(12) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C10A N2A 1.478(11) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A N2A 1.481(11) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
N2A O1A 1.399(8) . ?
C1S F1S 1.347(7) . ?
C1S F2S 1.349(7) . ?
C1S C2S 1.537(9) . ?
C1S I1S 2.157(8) . ?
C2S F4S 1.347(7) . ?
C2S F3S 1.359(7) . ?
C2S C3S 1.497(10) . ?
C3S F6S 1.336(7) . ?
C3S F5S 1.355(7) . ?
C3S C4S 1.535(9) . ?
C4S F8S 1.339(7) . ?
C4S F7S 1.349(8) . ?
C4S I2S 2.158(8) . ?
I1S C1S' 2.153(9) . ?
I2S C4S' 2.150(9) . ?
C1S' F1S' 1.346(8) . ?
C1S' F2S' 1.349(8) . ?
C1S' C2S' 1.539(10) . ?
C2S' F3S' 1.343(8) . ?
C2S' F4S' 1.356(8) . ?
C2S' C3S' 1.497(11) . ?
C3S' F5S' 1.335(7) . ?
C3S' F6S' 1.360(8) . ?
C3S' C4S' 1.534(10) . ?
C4S' F7S' 1.339(8) . ?
C4S' F8S' 1.351(8) . ?
C1T F2T 1.340(7) . ?
C1T F1T 1.344(8) . ?
C1T C2T 1.542(10) . ?
C1T I1T 2.147(8) . ?
C2T F4T 1.350(8) . ?
C2T F3T 1.359(7) . ?
C2T C2T 1.495(11) 3_666 ?
C1T' F2T' 1.340(8) . ?
C1T' F1T' 1.343(8) . ?
C1T' C2T' 1.545(11) . ?
C1T' I1T' 2.146(9) . ?
C2T' F4T' 1.341(8) . ?
C2T' F3T' 1.346(8) . ?
C2T' C2T' 1.478(11) 3_666 ?
C1U F2U 1.349(8) . ?
C1U F1U 1.349(8) . ?
C1U C2U 1.546(11) . ?
C1U I1U 2.150(9) . ?
C2U F4U 1.355(8) . ?
C2U F3U 1.359(8) . ?
C2U C2U 1.504(12) 3_766 ?
C1U' F2U' 1.347(8) . ?
C1U' F1U' 1.347(8) . ?
C1U' C2U' 1.543(11) . ?
C1U' I1U' 2.147(9) . ?
C2U' F4U' 1.347(8) . ?
C2U' F3U' 1.350(8) . ?
C2U' C3U' 1.494(12) . ?
C3U' F5U' 1.351(8) . ?
C3U' F6U' 1.353(8) . ?
C3U' C4U' 1.539(11) . ?
C4U' F7U' 1.345(8) . ?
C4U' F8U' 1.345(8) . ?
C4U' I2U' 2.153(10) . ?

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
C4A C3A N2A 115.2(6) . . ?
C4A C3A H3A1 108.5 . . ?
N2A C3A H3A1 108.5 . . ?
C4A C3A H3A2 108.5 . . ?
N2A C3A H3A2 108.5 . . ?
H3A1 C3A H3A2 107.5 . . ?
C9A C4A C5A 117.6(7) . . ?
C9A C4A C3A 121.5(7) . . ?
C5A C4A C3A 120.8(7) . . ?
C6A C5A C4A 122.0(8) . . ?
C6A C5A H5A 119.0 . . ?
C4A C5A H5A 119.0 . . ?
C5A C6A C7A 118.6(8) . . ?
C5A C6A H6A 120.7 . . ?
C7A C6A H6A 120.7 . . ?
C8A C7A C6A 119.9(8) . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C9A C8A C7A 119.9(9) . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C8A C9A C4A 121.9(8) . . ?
C8A C9A H9A 119.1 . . ?
C4A C9A H9A 119.1 . . ?
N2A C10A H10A 109.5 . . ?
N2A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
N2A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N2A C11A H11A 109.5 . . ?
N2A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
N2A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
O1A N2A C10A 108.1(6) . . ?
O1A N2A C11A 108.2(6) . . ?
C10A N2A C11A 112.3(8) . . ?
O1A N2A C3A 107.8(5) . . ?
C10A N2A C3A 110.6(6) . . ?
C11A N2A C3A 109.7(6) . . ?
F1S C1S F2S 108.6(8) . . ?
F1S C1S C2S 108.0(7) . . ?
F2S C1S C2S 108.9(7) . . ?
F1S C1S I1S 110.2(6) . . ?
F2S C1S I1S 109.0(6) . . ?
C2S C1S I1S 112.1(5) . . ?
F4S C2S F3S 106.6(8) . . ?
F4S C2S C3S 110.2(7) . . ?
F3S C2S C3S 106.0(7) . . ?
F4S C2S C1S 106.9(7) . . ?
F3S C2S C1S 107.0(7) . . ?
C3S C2S C1S 119.4(7) . . ?
F6S C3S F5S 107.1(8) . . ?
F6S C3S C2S 110.3(7) . . ?
F5S C3S C2S 107.1(7) . . ?
F6S C3S C4S 109.2(7) . . ?
F5S C3S C4S 103.4(7) . . ?
C2S C3S C4S 119.0(7) . . ?
F8S C4S F7S 107.0(9) . . ?
F8S C4S C3S 110.2(7) . . ?
F7S C4S C3S 106.1(7) . . ?
F8S C4S I2S 110.9(6) . . ?
F7S C4S I2S 110.2(6) . . ?
C3S C4S I2S 112.2(6) . . ?
F1S' C1S' F2S' 109.6(10) . . ?
F1S' C1S' C2S' 107.9(8) . . ?
F2S' C1S' C2S' 106.3(8) . . ?
F1S' C1S' I1S 110.3(7) . . ?
F2S' C1S' I1S 109.6(7) . . ?
C2S' C1S' I1S 113.0(6) . . ?
F3S' C2S' F4S' 107.4(10) . . ?
F3S' C2S' C3S' 110.7(8) . . ?
F4S' C2S' C3S' 106.2(8) . . ?
F3S' C2S' C1S' 108.7(8) . . ?
F4S' C2S' C1S' 105.4(8) . . ?
C3S' C2S' C1S' 117.8(8) . . ?
F5S' C3S' F6S' 106.5(10) . . ?
F5S' C3S' C2S' 111.5(9) . . ?
F6S' C3S' C2S' 105.8(8) . . ?
F5S' C3S' C4S' 109.9(8) . . ?
F6S' C3S' C4S' 103.7(8) . . ?
C2S' C3S' C4S' 118.4(8) . . ?
F7S' C4S' F8S' 109.1(10) . . ?
F7S' C4S' C3S' 109.5(8) . . ?
F8S' C4S' C3S' 105.4(8) . . ?
F7S' C4S' I2S 109.6(7) . . ?
F8S' C4S' I2S 109.8(7) . . ?
C3S' C4S' I2S 113.3(6) . . ?
F2T C1T F1T 108.3(8) . . ?
F2T C1T C2T 106.5(7) . . ?
F1T C1T C2T 103.4(7) . . ?
F2T C1T I1T 109.7(6) . . ?
F1T C1T I1T 112.8(6) . . ?
C2T C1T I1T 115.7(5) . . ?
F4T C2T F3T 108.7(9) . . ?
F4T C2T C2T 111.9(9) . 3_666 ?
F3T C2T C2T 112.9(8) . 3_666 ?
F4T C2T C1T 103.6(7) . . ?
F3T C2T C1T 105.5(6) . . ?
C2T C2T C1T 113.5(9) 3_666 . ?
F2T' C1T' F1T' 109.7(11) . . ?
F2T' C1T' C2T' 103.3(9) . . ?
F1T' C1T' C2T' 104.6(9) . . ?
F2T' C1T' I1T' 113.4(8) . . ?
F1T' C1T' I1T' 111.6(8) . . ?
C2T' C1T' I1T' 113.5(7) . . ?
F4T' C2T' F3T' 108.5(11) . . ?
F4T' C2T' C1T' 106.0(9) . . ?
F3T' C2T' C1T' 103.5(9) . . ?
C2T' C2T' C1T' 105.1(11) 3_666 . ?
F2U C1U F1U 109.2(12) . . ?
F2U C1U C2U 104.3(10) . . ?
F1U C1U C2U 106.4(10) . . ?
F2U C1U I1U 111.3(9) . . ?
F1U C1U I1U 107.6(9) . . ?
C2U C1U I1U 117.7(7) . . ?
F4U C2U F3U 105.8(12) . . ?
F4U C2U C2U 108.3(11) . 3_766 ?
F3U C2U C2U 108.0(11) . 3_766 ?
F4U C2U C1U 106.6(10) . . ?
F3U C2U C1U 104.8(9) . . ?
C2U C2U C1U 122.3(15) 3_766 . ?
F2U' C1U' F1U' 108.9(13) . . ?
F2U' C1U' C2U' 105.6(10) . . ?
F1U' C1U' C2U' 106.0(10) . . ?
F2U' C1U' I1U' 110.2(10) . . ?
F1U' C1U' I1U' 111.0(10) . . ?
C2U' C1U' I1U' 114.9(9) . . ?
F4U' C2U' F3U' 107.1(13) . . ?
F4U' C2U' C3U' 110.3(11) . . ?
F3U' C2U' C3U' 109.3(11) . . ?
F4U' C2U' C1U' 107.5(10) . . ?
F3U' C2U' C1U' 106.3(10) . . ?
C3U' C2U' C1U' 115.9(12) . . ?
F5U' C3U' F6U' 107.0(13) . . ?
F5U' C3U' C2U' 108.6(11) . . ?
F6U' C3U' C2U' 108.8(11) . . ?
F5U' C3U' C4U' 106.5(10) . . ?
F6U' C3U' C4U' 106.0(10) . . ?
C2U' C3U' C4U' 119.3(12) . . ?
F7U' C4U' F8U' 109.2(13) . . ?
F7U' C4U' C3U' 106.0(10) . . ?
F8U' C4U' C3U' 107.4(11) . . ?
F7U' C4U' I2U' 110.2(10) . . ?
F8U' C4U' I2U' 110.3(10) . . ?
C3U' C4U' I2U' 113.5(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
N2A C3A C4A C9A -91.4(9) . . . . ?
N2A C3A C4A C5A 91.9(9) . . . . ?
C9A C4A C5A C6A 2.7(12) . . . . ?
C3A C4A C5A C6A 179.4(8) . . . . ?
C4A C5A C6A C7A -0.7(13) . . . . ?
C5A C6A C7A C8A -2.4(14) . . . . ?
C6A C7A C8A C9A 3.5(14) . . . . ?
C7A C8A C9A C4A -1.4(14) . . . . ?
C5A C4A C9A C8A -1.6(12) . . . . ?
C3A C4A C9A C8A -178.4(8) . . . . ?
C4A C3A N2A O1A 179.6(6) . . . . ?
C4A C3A N2A C10A 61.6(9) . . . . ?
C4A C3A N2A C11A -62.8(9) . . . . ?
F1S C1S C2S F4S 174.2(9) . . . . ?
F2S C1S C2S F4S 56.5(10) . . . . ?
I1S C1S C2S F4S -64.2(8) . . . . ?
F1S C1S C2S F3S -71.8(10) . . . . ?
F2S C1S C2S F3S 170.4(9) . . . . ?
I1S C1S C2S F3S 49.7(8) . . . . ?
F1S C1S C2S C3S 48.3(10) . . . . ?
F2S C1S C2S C3S -69.4(9) . . . . ?
I1S C1S C2S C3S 169.9(6) . . . . ?
F4S C2S C3S F6S -80.7(12) . . . . ?
F3S C2S C3S F6S 164.3(10) . . . . ?
C1S C2S C3S F6S 43.6(11) . . . . ?
F4S C2S C3S F5S 163.1(10) . . . . ?
F3S C2S C3S F5S 48.1(11) . . . . ?
C1S C2S C3S F5S -72.6(10) . . . . ?
F4S C2S C3S C4S 46.5(10) . . . . ?
F3S C2S C3S C4S -68.5(9) . . . . ?
C1S C2S C3S C4S 170.8(8) . . . . ?
F6S C3S C4S F8S 76.0(11) . . . . ?
F5S C3S C4S F8S -170.3(10) . . . . ?
C2S C3S C4S F8S -51.8(10) . . . . ?
F6S C3S C4S F7S -168.5(10) . . . . ?
F5S C3S C4S F7S -54.8(10) . . . . ?
C2S C3S C4S F7S 63.7(9) . . . . ?
F6S C3S C4S I2S -48.1(9) . . . . ?
F5S C3S C4S I2S 65.6(9) . . . . ?
C2S C3S C4S I2S -175.9(6) . . . . ?
F1S' C1S' C2S' F3S' -66.8(13) . . . . ?
F2S' C1S' C2S' F3S' 175.6(11) . . . . ?
I1S C1S' C2S' F3S' 55.4(11) . . . . ?
F1S' C1S' C2S' F4S' 178.2(11) . . . . ?
F2S' C1S' C2S' F4S' 60.7(12) . . . . ?
I1S C1S' C2S' F4S' -59.5(10) . . . . ?
F1S' C1S' C2S' C3S' 60.0(11) . . . . ?
F2S' C1S' C2S' C3S' -57.5(11) . . . . ?
I1S C1S' C2S' C3S' -177.8(8) . . . . ?
F3S' C2S' C3S' F5S' 74.9(15) . . . . ?
F4S' C2S' C3S' F5S' -168.8(12) . . . . ?
C1S' C2S' C3S' F5S' -50.9(13) . . . . ?
F3S' C2S' C3S' F6S' -169.7(12) . . . . ?
F4S' C2S' C3S' F6S' -53.4(14) . . . . ?
C1S' C2S' C3S' F6S' 64.4(12) . . . . ?
F3S' C2S' C3S' C4S' -54.1(12) . . . . ?
F4S' C2S' C3S' C4S' 62.3(12) . . . . ?
C1S' C2S' C3S' C4S' -179.9(9) . . . . ?
F5S' C3S' C4S' F7S' -85.0(14) . . . . ?
F6S' C3S' C4S' F7S' 161.5(12) . . . . ?
C2S' C3S' C4S' F7S' 44.7(12) . . . . ?
F5S' C3S' C4S' F8S' 157.8(13) . . . . ?
F6S' C3S' C4S' F8S' 44.3(13) . . . . ?
C2S' C3S' C4S' F8S' -72.5(11) . . . . ?
F5S' C3S' C4S' I2S 37.8(12) . . . . ?
F6S' C3S' C4S' I2S -75.7(11) . . . . ?
C2S' C3S' C4S' I2S 167.4(8) . . . . ?
F2T C1T C2T F4T 65.7(10) . . . . ?
F1T C1T C2T F4T 179.8(8) . . . . ?
I1T C1T C2T F4T -56.4(8) . . . . ?
F2T C1T C2T F3T 179.9(8) . . . . ?
F1T C1T C2T F3T -66.0(9) . . . . ?
I1T C1T C2T F3T 57.8(8) . . . . ?
F2T C1T C2T C2T -55.9(10) . . . 3_666 ?
F1T C1T C2T C2T 58.2(10) . . . 3_666 ?
I1T C1T C2T C2T -178.0(8) . . . 3_666 ?
F2T' C1T' C2T' F4T' 68.5(13) . . . . ?
F1T' C1T' C2T' F4T' -176.6(12) . . . . ?
I1T' C1T' C2T' F4T' -54.7(11) . . . . ?
F2T' C1T' C2T' F3T' -177.3(12) . . . . ?
F1T' C1T' C2T' F3T' -62.5(13) . . . . ?
I1T' C1T' C2T' F3T' 59.4(11) . . . . ?
F2T' C1T' C2T' C2T' -53.0(13) . . . 3_666 ?
F1T' C1T' C2T' C2T' 61.9(13) . . . 3_666 ?
I1T' C1T' C2T' C2T' -176.3(11) . . . 3_666 ?
F2U C1U C2U F4U 82.5(16) . . . . ?
F1U C1U C2U F4U -162.1(15) . . . . ?
I1U C1U C2U F4U -41.5(14) . . . . ?
F2U C1U C2U F3U -165.7(15) . . . . ?
F1U C1U C2U F3U -50.3(15) . . . . ?
I1U C1U C2U F3U 70.4(13) . . . . ?
F2U C1U C2U C2U -42.7(16) . . . 3_766 ?
F1U C1U C2U C2U 72.7(16) . . . 3_766 ?
I1U C1U C2U C2U -166.6(14) . . . 3_766 ?
F2U' C1U' C2U' F4U' 90(3) . . . . ?
F1U' C1U' C2U' F4U' -155(2) . . . . ?
I1U' C1U' C2U' F4U' -32(2) . . . . ?
F2U' C1U' C2U' F3U' -156(2) . . . . ?
F1U' C1U' C2U' F3U' -40(2) . . . . ?
I1U' C1U' C2U' F3U' 82(2) . . . . ?
F2U' C1U' C2U' C3U' -34(2) . . . . ?
F1U' C1U' C2U' C3U' 81(2) . . . . ?
I1U' C1U' C2U' C3U' -156(2) . . . . ?
F4U' C2U' C3U' F5U' 126(3) . . . . ?
F3U' C2U' C3U' F5U' 9(3) . . . . ?
C1U' C2U' C3U' F5U' -111(3) . . . . ?
F4U' C2U' C3U' F6U' -117(3) . . . . ?
F3U' C2U' C3U' F6U' 125(3) . . . . ?
C1U' C2U' C3U' F6U' 5(3) . . . . ?
F4U' C2U' C3U' C4U' 4(3) . . . . ?
F3U' C2U' C3U' C4U' -113(3) . . . . ?
C1U' C2U' C3U' C4U' 127(2) . . . . ?
F5U' C3U' C4U' F7U' -63(2) . . . . ?
F6U' C3U' C4U' F7U' -176(2) . . . . ?
C2U' C3U' C4U' F7U' 60.7(19) . . . . ?
F5U' C3U' C4U' F8U' -179(2) . . . . ?
F6U' C3U' C4U' F8U' 67(2) . . . . ?
C2U' C3U' C4U' F8U' -56(2) . . . . ?
F5U' C3U' C4U' I2U' 59(2) . . . . ?
F6U' C3U' C4U' I2U' -55(2) . . . . ?
C2U' C3U' C4U' I2U' -178.2(17) . . . . ?

_refine_diff_density_max         1.679
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.193



####################################################################### 
# 
# 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_4_DI2
_database_code_depnum_ccdc_archive 'CCDC 1557848'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_formula_moiety         '2(C2 F4 I2), C7 H9 N O'
_chemical_formula_sum            'C11 H9 F8 I4 N O'
_chemical_formula_weight         830.79

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'

_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                   15.8260(10)
_cell_length_b                   19.3955(8)
_cell_length_c                   13.3936(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.345(5)
_cell_angle_gamma                90
_cell_volume                     4111.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    123.0(1)
_cell_measurement_reflns_used    10523
_cell_measurement_theta_min      3.4590
_cell_measurement_theta_max      28.8180

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.685
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.133
_exptl_absorpt_coefficient_mu    6.108
_shelx_estimated_absorpt_T_min   0.286
_shelx_estimated_absorpt_T_max   0.496
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      123.0(1)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            26758
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.998
_diffrn_reflns_theta_max         28.946
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9592
_reflns_number_gt                8589
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_publication_material  
'OLEX2 (Dolomanov et al., 2009) & WinGX publication routines (Farrugia, 2012)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+10.0041P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9592
_refine_ls_number_parameters     657
_refine_ls_number_restraints     2355
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT910_4_DI2               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          14 Note  
RESPONSE: These have probably been obscured by the beamstop.
;
# end Validation Reply Form

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
C3A C 0.3729(5) 0.4068(4) 0.9447(6) 0.0314(17) Uani 1 1 d . . . . .
H3A H 0.367327 0.414576 0.874951 0.038 Uiso 1 1 calc R U . . .
C4A C 0.3803(5) 0.4631(4) 1.0087(6) 0.0292(16) Uani 1 1 d . . . . .
C5A C 0.3906(5) 0.4508(4) 1.1125(6) 0.0310(18) Uani 1 1 d . . . . .
C6A C 0.3900(5) 0.3835(4) 1.1447(6) 0.0282(16) Uani 1 1 d . . . . .
H6A H 0.394399 0.373998 1.214117 0.034 Uiso 1 1 calc R U . . .
C7A C 0.3832(6) 0.3297(4) 1.0782(6) 0.0314(18) Uani 1 1 d . . . . .
H7A H 0.385577 0.283622 1.101933 0.038 Uiso 1 1 calc R U . . .
C8A C 0.3795(6) 0.5346(4) 0.9667(7) 0.039(2) Uani 1 1 d . . . . .
H8A1 H 0.372162 0.532453 0.894091 0.058 Uiso 1 1 calc R U . . .
H8A2 H 0.433137 0.557518 0.982663 0.058 Uiso 1 1 calc R U . . .
H8A3 H 0.332790 0.560707 0.995979 0.058 Uiso 1 1 calc R U . . .
C9A C 0.4011(6) 0.5104(4) 1.1829(7) 0.043(2) Uani 1 1 d . . . . .
H9A1 H 0.395152 0.494165 1.251784 0.064 Uiso 1 1 calc R U . . .
H9A2 H 0.357680 0.545144 1.168654 0.064 Uiso 1 1 calc R U . . .
H9A3 H 0.457177 0.530790 1.174171 0.064 Uiso 1 1 calc R U . . .
N2A N 0.3733(4) 0.3417(3) 0.9796(5) 0.0241(12) Uani 1 1 d . . . . .
O1A O 0.3712(4) 0.2894(2) 0.9150(4) 0.0281(11) Uani 1 1 d . . . . .
C3B C 0.8666(6) 0.1527(4) 0.2405(7) 0.038(2) Uani 1 1 d . . . . .
H3B H 0.879006 0.192440 0.201806 0.045 Uiso 1 1 calc R U . . .
C4B C 0.8578(6) 0.0882(4) 0.1928(7) 0.042(2) Uani 1 1 d . . . . .
C5B C 0.8372(6) 0.0306(5) 0.2523(8) 0.045(2) Uani 1 1 d . . . . .
C6B C 0.8303(6) 0.0395(5) 0.3536(9) 0.049(3) Uani 1 1 d . . . . .
H6B H 0.817597 0.001217 0.395064 0.059 Uiso 1 1 calc R U . . .
C7B C 0.8416(6) 0.1030(5) 0.3949(8) 0.046(2) Uani 1 1 d . . . . .
H7B H 0.837936 0.107985 0.465287 0.056 Uiso 1 1 calc R U . . .
C8B C 0.8680(10) 0.0844(5) 0.0829(8) 0.068(4) Uani 1 1 d . . . . .
H8B1 H 0.912628 0.051323 0.066771 0.102 Uiso 1 1 calc R U . . .
H8B2 H 0.883253 0.130007 0.057149 0.102 Uiso 1 1 calc R U . . .
H8B3 H 0.814680 0.069445 0.052171 0.102 Uiso 1 1 calc R U . . .
C9B C 0.8253(8) -0.0389(5) 0.2017(10) 0.063(3) Uani 1 1 d . . . . .
H9B1 H 0.879943 -0.055801 0.177975 0.094 Uiso 1 1 calc R U . . .
H9B2 H 0.786396 -0.033881 0.144887 0.094 Uiso 1 1 calc R U . . .
H9B3 H 0.801740 -0.071852 0.249516 0.094 Uiso 1 1 calc R U . . .
N2B N 0.8579(4) 0.1585(3) 0.3389(6) 0.0330(15) Uani 1 1 d . . . . .
O1B O 0.8655(4) 0.2200(3) 0.3825(4) 0.0346(13) Uani 1 1 d . . . . .
C1S C 0.6206(5) 0.2945(5) 0.6924(7) 0.032(2) Uani 0.53(3) 1 d D U P A 1
C2S C 0.6160(5) 0.2451(5) 0.6069(7) 0.029(2) Uani 0.53(3) 1 d D U P A 1
F1S F 0.6267(10) 0.3595(5) 0.6560(11) 0.043(3) Uani 0.53(3) 1 d D U P A 1
F2S F 0.6912(5) 0.2820(10) 0.7466(8) 0.043(3) Uani 0.53(3) 1 d D U P A 1
F3S F 0.5471(6) 0.2605(9) 0.5502(9) 0.038(3) Uani 0.53(3) 1 d D U P A 1
F4S F 0.6050(10) 0.1806(5) 0.6435(12) 0.043(3) Uani 0.53(3) 1 d D U P A 1
I1S I 0.51206(3) 0.28689(2) 0.78911(4) 0.02737(11) Uani 1 1 d D . . . .
I2S I 0.72594(3) 0.24444(3) 0.51266(4) 0.03204(12) Uani 1 1 d D . . . .
C1S' C 0.6257(5) 0.2844(6) 0.7006(7) 0.033(3) Uani 0.47(3) 1 d D U P A 2
C2S' C 0.6129(5) 0.2507(6) 0.6012(7) 0.031(3) Uani 0.47(3) 1 d D U P A 2
F1S' F 0.6546(10) 0.3493(7) 0.6869(13) 0.044(3) Uani 0.47(3) 1 d D U P A 2
F2S' F 0.6864(7) 0.2487(12) 0.7501(10) 0.048(3) Uani 0.47(3) 1 d D U P A 2
F3S' F 0.5530(7) 0.2862(10) 0.5500(11) 0.047(4) Uani 0.47(3) 1 d D U P A 2
F4S' F 0.5834(10) 0.1859(7) 0.6165(12) 0.038(3) Uani 0.47(3) 1 d D U P A 2
C1T C 0.1270(5) 0.2851(4) 0.6753(5) 0.043(2) Uani 0.689(9) 1 d D U P B 1
C2T C 0.1238(4) 0.2294(4) 0.5983(5) 0.038(2) Uani 0.689(9) 1 d D U P B 1
F1T F 0.0556(4) 0.2797(5) 0.7307(6) 0.049(2) Uani 0.689(9) 1 d D U P B 1
F2T F 0.1263(6) 0.3460(3) 0.6253(7) 0.059(2) Uani 0.689(9) 1 d D U P B 1
F3T F 0.1270(6) 0.1679(3) 0.6466(7) 0.053(2) Uani 0.689(9) 1 d D U P B 1
F4T F 0.1942(4) 0.2342(4) 0.5427(5) 0.0365(19) Uani 0.689(9) 1 d D U P B 1
I1T I 0.2362(2) 0.2816(2) 0.7733(3) 0.0327(5) Uani 0.689(9) 1 d D U P B 1
I2T I 0.01254(19) 0.23329(15) 0.5027(2) 0.0296(4) Uani 0.689(9) 1 d D U P B 1
C1T' C 0.1513(7) 0.2297(6) 0.6529(9) 0.045(3) Uani 0.311(9) 1 d D U P B 2
C2T' C 0.0901(7) 0.2838(6) 0.6178(9) 0.044(3) Uani 0.311(9) 1 d D U P B 2
F1T' F 0.1928(11) 0.2080(10) 0.5707(10) 0.052(4) Uani 0.311(9) 1 d D U P B 2
F2T' F 0.1036(11) 0.1782(7) 0.6915(13) 0.050(4) Uani 0.311(9) 1 d D U P B 2
F3T' F 0.1368(11) 0.3344(8) 0.5759(13) 0.055(4) Uani 0.311(9) 1 d D U P B 2
F4T' F 0.0516(10) 0.3083(10) 0.7004(11) 0.057(4) Uani 0.311(9) 1 d D U P B 2
I1T' I 0.2414(6) 0.2656(5) 0.7624(7) 0.0406(14) Uani 0.311(9) 1 d D U P B 2
I2T' I -0.0029(5) 0.2434(4) 0.5147(6) 0.0410(13) Uani 0.311(9) 1 d D U P B 2
C1U C 0.3419(4) 0.0425(3) 1.0251(4) 0.0288(15) Uani 1 1 d D . . . .
C2U C 0.3979(4) 0.0242(3) 1.1119(4) 0.0296(15) Uani 1 1 d D . . . .
F1U F 0.2607(3) 0.0304(2) 1.0502(4) 0.0389(11) Uani 1 1 d D . . . .
F2U F 0.3584(3) 0.0009(2) 0.9466(3) 0.0368(11) Uani 1 1 d D . . . .
F3U F 0.3738(3) 0.0605(2) 1.1928(3) 0.0409(12) Uani 1 1 d D . . . .
F4U F 0.4785(3) 0.0423(2) 1.0926(4) 0.0389(11) Uani 1 1 d D . . . .
I1U I 0.35454(3) 0.14840(2) 0.97901(4) 0.03063(12) Uani 1 1 d D . . . .
I2U I 0.39575(5) -0.08397(3) 1.14752(5) 0.04487(16) Uani 1 1 d D . . . .
C1V C 0.8494(6) 0.4463(4) 0.2177(7) 0.047(3) Uani 0.500(10) 1 d D U P C 1
C2V C 0.9342(6) 0.4745(4) 0.1915(8) 0.049(3) Uani 0.500(10) 1 d D U P C 1
F1V F 0.8026(9) 0.4417(7) 0.1327(9) 0.057(4) Uani 0.500(10) 1 d D U P C 1
F2V F 0.8111(9) 0.4922(6) 0.2784(10) 0.060(4) Uani 0.500(10) 1 d D U P C 1
F3V F 0.9752(9) 0.4276(6) 0.1348(11) 0.057(4) Uani 0.500(10) 1 d D U P C 1
F4V F 0.9788(9) 0.4836(7) 0.2774(9) 0.063(4) Uani 0.500(10) 1 d D U P C 1
I1V I 0.8567(3) 0.34697(18) 0.2886(3) 0.0372(6) Uani 0.500(10) 1 d D U P C 1
I2V I 0.9283(4) 0.5705(3) 0.1113(6) 0.0410(8) Uani 0.500(10) 1 d D U P C 1
C1V' C 0.9267(6) 0.4478(4) 0.2334(7) 0.048(3) Uani 0.500(10) 1 d D U P C 2
C2V' C 0.8587(6) 0.4854(4) 0.1773(7) 0.046(3) Uani 0.500(10) 1 d D U P C 2
F1V' F 0.9536(9) 0.4905(6) 0.3076(9) 0.060(4) Uani 0.500(10) 1 d D U P C 2
F2V' F 0.9907(7) 0.4372(7) 0.1683(10) 0.049(3) Uani 0.500(10) 1 d D U P C 2
F3V' F 0.7988(8) 0.5031(7) 0.2444(9) 0.054(3) Uani 0.500(10) 1 d D U P C 2
F4V' F 0.8233(10) 0.4413(7) 0.1106(10) 0.062(4) Uani 0.500(10) 1 d D U P C 2
I1V' I 0.8856(4) 0.35107(17) 0.2953(3) 0.0431(7) Uani 0.500(10) 1 d D U P C 2
I2V' I 0.9073(4) 0.5742(3) 0.1000(5) 0.0451(10) Uani 0.500(10) 1 d D U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3A N2A 1.347(9) . ?
C3A C4A 1.391(11) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.420(12) . ?
C4A C8A 1.497(10) . ?
C5A C6A 1.374(11) . ?
C5A C9A 1.500(11) . ?
C6A C7A 1.376(11) . ?
C6A H6A 0.9500 . ?
C7A N2A 1.349(10) . ?
C7A H7A 0.9500 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
N2A O1A 1.333(7) . ?
C3B N2B 1.331(12) . ?
C3B C4B 1.411(12) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.411(13) . ?
C4B C8B 1.484(14) . ?
C5B C6B 1.373(16) . ?
C5B C9B 1.520(13) . ?
C6B C7B 1.361(15) . ?
C6B H6B 0.9500 . ?
C7B N2B 1.338(11) . ?
C7B H7B 0.9500 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
N2B O1B 1.333(9) . ?
C1S F2S 1.352(7) . ?
C1S F1S 1.354(7) . ?
C1S C2S 1.495(9) . ?
C1S I1S 2.163(7) . ?
C2S F4S 1.355(7) . ?
C2S F3S 1.358(7) . ?
C2S I2S 2.155(6) . ?
I1S C1S' 2.160(7) . ?
I2S C2S' 2.156(7) . ?
C1S' F1S' 1.352(7) . ?
C1S' F2S' 1.353(7) . ?
C1S' C2S' 1.496(9) . ?
C2S' F3S' 1.355(7) . ?
C2S' F4S' 1.357(7) . ?
C1T F2T 1.359(6) . ?
C1T F1T 1.359(7) . ?
C1T C2T 1.494(9) . ?
C1T I1T 2.165(6) . ?
C2T F4T 1.347(6) . ?
C2T F3T 1.358(6) . ?
C2T I2T 2.172(6) . ?
C1T' F1T' 1.352(7) . ?
C1T' F2T' 1.356(7) . ?
C1T' C2T' 1.501(9) . ?
C1T' I1T' 2.155(7) . ?
C2T' F3T' 1.351(7) . ?
C2T' F4T' 1.353(7) . ?
C2T' I2T' 2.160(7) . ?
C1U F1U 1.350(6) . ?
C1U F2U 1.352(5) . ?
C1U C2U 1.500(7) . ?
C1U I1U 2.153(5) . ?
C2U F3U 1.350(6) . ?
C2U F4U 1.350(6) . ?
C2U I2U 2.151(5) . ?
C1V F2V 1.352(7) . ?
C1V F1V 1.358(7) . ?
C1V C2V 1.493(9) . ?
C1V I1V 2.151(7) . ?
C2V F3V 1.354(7) . ?
C2V F4V 1.359(7) . ?
C2V I2V 2.152(7) . ?
C1V' F2V' 1.357(7) . ?
C1V' F1V' 1.360(7) . ?
C1V' C2V' 1.498(9) . ?
C1V' I1V' 2.154(7) . ?
C2V' F3V' 1.354(7) . ?
C2V' F4V' 1.355(7) . ?
C2V' I2V' 2.154(7) . ?

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
N2A C3A C4A 121.5(8) . . ?
N2A C3A H3A 119.3 . . ?
C4A C3A H3A 119.3 . . ?
C3A C4A C5A 118.7(7) . . ?
C3A C4A C8A 119.7(8) . . ?
C5A C4A C8A 121.6(7) . . ?
C6A C5A C4A 117.7(7) . . ?
C6A C5A C9A 122.4(8) . . ?
C4A C5A C9A 119.9(8) . . ?
C5A C6A C7A 121.2(7) . . ?
C5A C6A H6A 119.4 . . ?
C7A C6A H6A 119.4 . . ?
N2A C7A C6A 120.8(7) . . ?
N2A C7A H7A 119.6 . . ?
C6A C7A H7A 119.6 . . ?
C4A C8A H8A1 109.5 . . ?
C4A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C4A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C5A C9A H9A1 109.5 . . ?
C5A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C5A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
O1A N2A C3A 119.3(6) . . ?
O1A N2A C7A 120.4(6) . . ?
C3A N2A C7A 120.0(7) . . ?
N2B C3B C4B 120.8(8) . . ?
N2B C3B H3B 119.6 . . ?
C4B C3B H3B 119.6 . . ?
C5B C4B C3B 118.0(9) . . ?
C5B C4B C8B 123.2(9) . . ?
C3B C4B C8B 118.8(9) . . ?
C6B C5B C4B 118.5(9) . . ?
C6B C5B C9B 122.8(10) . . ?
C4B C5B C9B 118.6(10) . . ?
C7B C6B C5B 120.3(10) . . ?
C7B C6B H6B 119.8 . . ?
C5B C6B H6B 119.8 . . ?
N2B C7B C6B 121.7(10) . . ?
N2B C7B H7B 119.2 . . ?
C6B C7B H7B 119.2 . . ?
C4B C8B H8B1 109.5 . . ?
C4B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C4B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C5B C9B H9B1 109.5 . . ?
C5B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C5B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C3B N2B O1B 120.0(7) . . ?
C3B N2B C7B 120.6(8) . . ?
O1B N2B C7B 119.4(8) . . ?
F2S C1S F1S 107.4(8) . . ?
F2S C1S C2S 109.5(7) . . ?
F1S C1S C2S 108.9(7) . . ?
F2S C1S I1S 108.9(6) . . ?
F1S C1S I1S 109.7(6) . . ?
C2S C1S I1S 112.4(5) . . ?
F4S C2S F3S 107.5(8) . . ?
F4S C2S C1S 108.7(7) . . ?
F3S C2S C1S 108.8(7) . . ?
F4S C2S I2S 108.2(6) . . ?
F3S C2S I2S 108.8(6) . . ?
C1S C2S I2S 114.7(5) . . ?
F1S' C1S' F2S' 107.6(8) . . ?
F1S' C1S' C2S' 109.2(7) . . ?
F2S' C1S' C2S' 107.7(8) . . ?
F1S' C1S' I1S 109.7(6) . . ?
F2S' C1S' I1S 109.5(7) . . ?
C2S' C1S' I1S 112.9(5) . . ?
F3S' C2S' F4S' 107.9(8) . . ?
F3S' C2S' C1S' 108.6(8) . . ?
F4S' C2S' C1S' 108.4(7) . . ?
F3S' C2S' I2S 109.3(7) . . ?
F4S' C2S' I2S 108.6(7) . . ?
C1S' C2S' I2S 113.9(5) . . ?
F2T C1T F1T 109.4(7) . . ?
F2T C1T C2T 106.7(6) . . ?
F1T C1T C2T 107.3(6) . . ?
F2T C1T I1T 109.3(5) . . ?
F1T C1T I1T 109.3(5) . . ?
C2T C1T I1T 114.8(5) . . ?
F4T C2T F3T 107.2(7) . . ?
F4T C2T C1T 108.0(6) . . ?
F3T C2T C1T 107.8(6) . . ?
F4T C2T I2T 110.0(5) . . ?
F3T C2T I2T 109.8(5) . . ?
C1T C2T I2T 113.9(5) . . ?
F1T' C1T' F2T' 110.9(10) . . ?
F1T' C1T' C2T' 106.1(8) . . ?
F2T' C1T' C2T' 106.0(8) . . ?
F1T' C1T' I1T' 109.4(8) . . ?
F2T' C1T' I1T' 110.2(7) . . ?
C2T' C1T' I1T' 114.1(7) . . ?
F3T' C2T' F4T' 109.5(10) . . ?
F3T' C2T' C1T' 106.5(8) . . ?
F4T' C2T' C1T' 106.4(8) . . ?
F3T' C2T' I2T' 111.7(8) . . ?
F4T' C2T' I2T' 110.0(8) . . ?
C1T' C2T' I2T' 112.5(6) . . ?
F1U C1U F2U 106.2(5) . . ?
F1U C1U C2U 108.9(5) . . ?
F2U C1U C2U 110.1(4) . . ?
F1U C1U I1U 109.1(4) . . ?
F2U C1U I1U 109.1(4) . . ?
C2U C1U I1U 113.2(4) . . ?
F3U C2U F4U 106.7(5) . . ?
F3U C2U C1U 109.3(5) . . ?
F4U C2U C1U 110.1(5) . . ?
F3U C2U I2U 109.0(4) . . ?
F4U C2U I2U 108.2(4) . . ?
C1U C2U I2U 113.2(4) . . ?
F2V C1V F1V 107.7(9) . . ?
F2V C1V C2V 107.9(8) . . ?
F1V C1V C2V 108.2(8) . . ?
F2V C1V I1V 110.3(7) . . ?
F1V C1V I1V 109.8(7) . . ?
C2V C1V I1V 112.7(6) . . ?
F3V C2V F4V 108.3(9) . . ?
F3V C2V C1V 108.7(8) . . ?
F4V C2V C1V 108.1(8) . . ?
F3V C2V I2V 108.8(7) . . ?
F4V C2V I2V 109.3(7) . . ?
C1V C2V I2V 113.5(6) . . ?
F2V' C1V' F1V' 109.3(9) . . ?
F2V' C1V' C2V' 106.8(7) . . ?
F1V' C1V' C2V' 106.9(7) . . ?
F2V' C1V' I1V' 110.1(7) . . ?
F1V' C1V' I1V' 110.1(7) . . ?
C2V' C1V' I1V' 113.6(6) . . ?
F3V' C2V' F4V' 108.0(9) . . ?
F3V' C2V' C1V' 107.1(7) . . ?
F4V' C2V' C1V' 108.4(8) . . ?
F3V' C2V' I2V' 111.8(7) . . ?
F4V' C2V' I2V' 109.6(7) . . ?
C1V' C2V' I2V' 111.9(6) . . ?

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
N2A C3A C4A C5A 1.5(13) . . . . ?
N2A C3A C4A C8A 180.0(8) . . . . ?
C3A C4A C5A C6A -1.9(12) . . . . ?
C8A C4A C5A C6A 179.6(8) . . . . ?
C3A C4A C5A C9A 178.4(8) . . . . ?
C8A C4A C5A C9A -0.1(13) . . . . ?
C4A C5A C6A C7A 2.6(12) . . . . ?
C9A C5A C6A C7A -177.7(8) . . . . ?
C5A C6A C7A N2A -2.9(13) . . . . ?
C4A C3A N2A O1A -175.9(7) . . . . ?
C4A C3A N2A C7A -1.7(13) . . . . ?
C6A C7A N2A O1A 176.4(7) . . . . ?
C6A C7A N2A C3A 2.3(13) . . . . ?
N2B C3B C4B C5B 1.7(14) . . . . ?
N2B C3B C4B C8B 179.8(10) . . . . ?
C3B C4B C5B C6B -2.8(14) . . . . ?
C8B C4B C5B C6B 179.2(11) . . . . ?
C3B C4B C5B C9B 178.5(9) . . . . ?
C8B C4B C5B C9B 0.4(16) . . . . ?
C4B C5B C6B C7B 1.3(15) . . . . ?
C9B C5B C6B C7B 180.0(9) . . . . ?
C5B C6B C7B N2B 1.4(15) . . . . ?
C4B C3B N2B O1B -179.3(8) . . . . ?
C4B C3B N2B C7B 1.0(14) . . . . ?
C6B C7B N2B C3B -2.6(14) . . . . ?
C6B C7B N2B O1B 177.6(8) . . . . ?
F2S C1S C2S F4S 66.3(10) . . . . ?
F1S C1S C2S F4S -176.5(8) . . . . ?
I1S C1S C2S F4S -54.7(8) . . . . ?
F2S C1S C2S F3S -176.9(8) . . . . ?
F1S C1S C2S F3S -59.8(10) . . . . ?
I1S C1S C2S F3S 62.0(8) . . . . ?
F2S C1S C2S I2S -54.8(8) . . . . ?
F1S C1S C2S I2S 62.3(8) . . . . ?
I1S C1S C2S I2S -175.9(5) . . . . ?
F1S' C1S' C2S' F3S' -62.6(11) . . . . ?
F2S' C1S' C2S' F3S' -179.3(9) . . . . ?
I1S C1S' C2S' F3S' 59.7(9) . . . . ?
F1S' C1S' C2S' F4S' -179.6(9) . . . . ?
F2S' C1S' C2S' F4S' 63.8(10) . . . . ?
I1S C1S' C2S' F4S' -57.3(9) . . . . ?
F1S' C1S' C2S' I2S 59.4(9) . . . . ?
F2S' C1S' C2S' I2S -57.2(9) . . . . ?
I1S C1S' C2S' I2S -178.2(6) . . . . ?
F2T C1T C2T F4T 62.7(9) . . . . ?
F1T C1T C2T F4T 179.9(6) . . . . ?
I1T C1T C2T F4T -58.5(7) . . . . ?
F2T C1T C2T F3T 178.2(7) . . . . ?
F1T C1T C2T F3T -64.7(9) . . . . ?
I1T C1T C2T F3T 57.0(7) . . . . ?
F2T C1T C2T I2T -59.7(7) . . . . ?
F1T C1T C2T I2T 57.4(7) . . . . ?
I1T C1T C2T I2T 179.1(4) . . . . ?
F1T' C1T' C2T' F3T' -60.0(12) . . . . ?
F2T' C1T' C2T' F3T' -177.9(11) . . . . ?
I1T' C1T' C2T' F3T' 60.6(10) . . . . ?
F1T' C1T' C2T' F4T' -176.8(11) . . . . ?
F2T' C1T' C2T' F4T' 65.3(12) . . . . ?
I1T' C1T' C2T' F4T' -56.2(10) . . . . ?
F1T' C1T' C2T' I2T' 62.7(10) . . . . ?
F2T' C1T' C2T' I2T' -55.2(10) . . . . ?
I1T' C1T' C2T' I2T' -176.7(7) . . . . ?
F1U C1U C2U F3U -56.8(6) . . . . ?
F2U C1U C2U F3U -172.8(5) . . . . ?
I1U C1U C2U F3U 64.7(5) . . . . ?
F1U C1U C2U F4U -173.8(4) . . . . ?
F2U C1U C2U F4U 70.2(6) . . . . ?
I1U C1U C2U F4U -52.3(5) . . . . ?
F1U C1U C2U I2U 64.9(5) . . . . ?
F2U C1U C2U I2U -51.1(5) . . . . ?
I1U C1U C2U I2U -173.5(2) . . . . ?
F2V C1V C2V F3V 177.0(9) . . . . ?
F1V C1V C2V F3V -66.8(11) . . . . ?
I1V C1V C2V F3V 54.8(9) . . . . ?
F2V C1V C2V F4V 59.6(11) . . . . ?
F1V C1V C2V F4V 175.9(9) . . . . ?
I1V C1V C2V F4V -62.5(9) . . . . ?
F2V C1V C2V I2V -61.9(9) . . . . ?
F1V C1V C2V I2V 54.4(9) . . . . ?
I1V C1V C2V I2V 176.0(5) . . . . ?
F2V' C1V' C2V' F3V' -173.2(9) . . . . ?
F1V' C1V' C2V' F3V' -56.3(11) . . . . ?
I1V' C1V' C2V' F3V' 65.2(9) . . . . ?
F2V' C1V' C2V' F4V' 70.5(11) . . . . ?
F1V' C1V' C2V' F4V' -172.6(10) . . . . ?
I1V' C1V' C2V' F4V' -51.1(9) . . . . ?
F2V' C1V' C2V' I2V' -50.4(9) . . . . ?
F1V' C1V' C2V' I2V' 66.5(9) . . . . ?
I1V' C1V' C2V' I2V' -172.0(5) . . . . ?

_refine_diff_density_max         0.952
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.177



####################################################################### 
# 
# 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_1_DI4
_database_code_depnum_ccdc_archive 'CCDC 1557841'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_formula_moiety         '5(C4 F8 I2), 3(C3 H9 N O)'
_chemical_formula_sum            'C29 H27 F40 I10 N3 O3'
_chemical_formula_weight         2494.53

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'
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'

_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                   20.8752(5)
_cell_length_b                   11.2667(2)
_cell_length_c                   28.8275(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.327(3)
_cell_angle_gamma                90
_cell_volume                     6436.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.0(1)
_cell_measurement_reflns_used    12122
_cell_measurement_theta_min      3.4430
_cell_measurement_theta_max      29.2420

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.574
_exptl_crystal_F_000             4544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.229
_exptl_absorpt_coefficient_mu    4.964
_shelx_estimated_absorpt_T_min   0.257
_shelx_estimated_absorpt_T_max   0.396
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_T_max  0.481
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model
;
_diffrn_ambient_temperature      123.0(1)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.1977
_diffrn_reflns_number            26621
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.873
_diffrn_reflns_theta_max         29.363
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             14844
_reflns_number_gt                13227
_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis 2007)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_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)+(0.0163P)²+2.2193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14844
_refine_ls_number_parameters     1014
_refine_ls_number_restraints     3920
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0522
_refine_ls_wR_factor_gt          0.0503
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT910_1_DI4               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          18 Note  
RESPONSE: A large unit cell caused these reflections to end up behind the
beamstop.
;
# end Validation Reply Form

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
C3A C 0.6956(2) 0.7405(4) 0.57010(14) 0.0363(9) Uani 1 1 d . . . . .
H3A1 H 0.649308 0.729767 0.548370 0.055 Uiso 1 1 calc R U . . .
H3A2 H 0.698992 0.815808 0.587693 0.055 Uiso 1 1 calc R U . . .
H3A3 H 0.707470 0.674921 0.593611 0.055 Uiso 1 1 calc R U . . .
C4A C 0.8134(2) 0.7571(4) 0.57383(14) 0.0391(10) Uani 1 1 d . . . . .
H4A1 H 0.825323 0.690334 0.596727 0.059 Uiso 1 1 calc R U . . .
H4A2 H 0.816791 0.831416 0.592125 0.059 Uiso 1 1 calc R U . . .
H4A3 H 0.844362 0.759641 0.554406 0.059 Uiso 1 1 calc R U . . .
C5A C 0.7248(2) 0.8389(3) 0.50436(15) 0.0395(10) Uani 1 1 d . . . . .
H5A1 H 0.757119 0.840872 0.486022 0.059 Uiso 1 1 calc R U . . .
H5A2 H 0.726009 0.914828 0.521235 0.059 Uiso 1 1 calc R U . . .
H5A3 H 0.679269 0.825484 0.481779 0.059 Uiso 1 1 calc R U . . .
N2A N 0.74279(15) 0.7418(2) 0.54067(10) 0.0232(6) Uani 1 1 d . . . . .
O1A O 0.73811(12) 0.63278(19) 0.51601(8) 0.0229(5) Uani 1 1 d . . . . .
C3B C 0.0669(3) 0.5391(3) 0.19931(15) 0.0530(14) Uani 1 1 d . . . . .
H3B1 H 0.036967 0.547054 0.219392 0.080 Uiso 1 1 calc R U . . .
H3B2 H 0.042552 0.562385 0.165608 0.080 Uiso 1 1 calc R U . . .
H3B3 H 0.106312 0.590558 0.212368 0.080 Uiso 1 1 calc R U . . .
C4B C 0.1383(2) 0.4006(4) 0.17245(13) 0.0445(11) Uani 1 1 d . . . . .
H4B1 H 0.175970 0.455613 0.185575 0.067 Uiso 1 1 calc R U . . .
H4B2 H 0.115665 0.418490 0.137890 0.067 Uiso 1 1 calc R U . . .
H4B3 H 0.155338 0.318942 0.175635 0.067 Uiso 1 1 calc R U . . .
C5B C 0.03008(19) 0.3357(3) 0.17821(13) 0.0339(9) Uani 1 1 d . . . . .
H5B1 H 0.044909 0.252828 0.180000 0.051 Uiso 1 1 calc R U . . .
H5B2 H 0.008645 0.357946 0.143949 0.051 Uiso 1 1 calc R U . . .
H5B3 H -0.002395 0.344985 0.196194 0.051 Uiso 1 1 calc R U . . .
N2B N 0.08936(16) 0.4136(3) 0.20017(10) 0.0272(7) Uani 1 1 d . . . . .
O1B O 0.12124(12) 0.3800(2) 0.24898(8) 0.0232(5) Uani 1 1 d . . . . .
C3C C 0.2704(2) 0.7359(3) 0.18767(13) 0.0324(9) Uani 1 1 d . . . . .
H3C1 H 0.223008 0.738233 0.167236 0.049 Uiso 1 1 calc R U . . .
H3C2 H 0.279819 0.803148 0.210389 0.049 Uiso 1 1 calc R U . . .
H3C3 H 0.279344 0.661495 0.206191 0.049 Uiso 1 1 calc R U . . .
C4C C 0.38715(19) 0.7403(3) 0.18717(13) 0.0332(9) Uani 1 1 d . . . . .
H4C1 H 0.395617 0.668196 0.207186 0.050 Uiso 1 1 calc R U . . .
H4C2 H 0.397117 0.810191 0.208500 0.050 Uiso 1 1 calc R U . . .
H4C3 H 0.416139 0.740614 0.166233 0.050 Uiso 1 1 calc R U . . .
C5C C 0.3007(2) 0.8543(3) 0.12619(13) 0.0303(9) Uani 1 1 d . . . . .
H5C1 H 0.331251 0.858831 0.106443 0.045 Uiso 1 1 calc R U . . .
H5C2 H 0.307925 0.923312 0.147925 0.045 Uiso 1 1 calc R U . . .
H5C3 H 0.253890 0.853630 0.104630 0.045 Uiso 1 1 calc R U . . .
N2C N 0.31466(14) 0.7434(2) 0.15599(9) 0.0209(6) Uani 1 1 d . . . . .
O1C O 0.30172(12) 0.64597(18) 0.12415(8) 0.0205(5) Uani 1 1 d . . . . .
C1S C 0.52052(17) 0.4645(3) 0.42098(12) 0.0309(9) Uani 1 1 d D . . . .
C2S C 0.46899(16) 0.5466(3) 0.38689(11) 0.0256(8) Uani 1 1 d D . . . .
C3S C 0.39652(16) 0.4931(3) 0.36498(10) 0.0230(7) Uani 1 1 d D . . . .
C4S C 0.35210(15) 0.5489(3) 0.31751(11) 0.0236(7) Uani 1 1 d D . . . .
F1S F 0.53334(12) 0.3761(2) 0.39328(10) 0.0593(8) Uani 1 1 d D . . . .
F2S F 0.49147(12) 0.4151(2) 0.45208(8) 0.0503(7) Uani 1 1 d D . . . .
F3S F 0.49271(11) 0.5801(2) 0.35048(7) 0.0440(6) Uani 1 1 d D . . . .
F4S F 0.46339(11) 0.64607(17) 0.41149(8) 0.0403(6) Uani 1 1 d D . . . .
F5S F 0.40112(11) 0.37619(16) 0.35713(7) 0.0342(5) Uani 1 1 d D . . . .
F6S F 0.36480(10) 0.5060(2) 0.39904(7) 0.0346(5) Uani 1 1 d D . . . .
F7S F 0.38027(11) 0.5275(2) 0.28195(7) 0.0357(5) Uani 1 1 d D . . . .
F8S F 0.35151(10) 0.66725(16) 0.32339(8) 0.0343(5) Uani 1 1 d D . . . .
I1S I 0.61389(2) 0.54930(2) 0.46112(2) 0.02530(6) Uani 1 1 d D . . . .
I2S I 0.25060(2) 0.48007(2) 0.29393(2) 0.02200(5) Uani 1 1 d D . . . .
C1T C 0.81631(19) 0.2371(3) 0.59262(13) 0.0259(9) Uani 0.836(3) 1 d D U P A 1
C2T C 0.80018(19) 0.2055(3) 0.63951(13) 0.0212(9) Uani 0.836(3) 1 d D U P A 1
C3T C 0.81411(18) 0.0741(3) 0.65683(12) 0.0196(9) Uani 0.836(3) 1 d D U P A 1
C4T C 0.8137(2) 0.0458(3) 0.70880(13) 0.0285(10) Uani 0.836(3) 1 d D U P A 1
F1T F 0.78925(17) 0.1528(2) 0.55907(9) 0.0425(8) Uani 0.836(3) 1 d D U P A 1
F2T F 0.8836(2) 0.2324(4) 0.60250(18) 0.0448(12) Uani 0.836(3) 1 d D U P A 1
F3T F 0.73490(17) 0.2270(4) 0.63305(14) 0.0364(10) Uani 0.836(3) 1 d D U P A 1
F4T F 0.83753(15) 0.2765(2) 0.67547(8) 0.0389(8) Uani 0.836(3) 1 d D U P A 1
F5T F 0.76611(14) 0.0062(2) 0.62577(9) 0.0337(7) Uani 0.836(3) 1 d D U P A 1
F6T F 0.87429(19) 0.0415(3) 0.65314(14) 0.0336(10) Uani 0.836(3) 1 d D U P A 1
F7T F 0.7544(3) 0.0807(4) 0.71361(19) 0.0466(12) Uani 0.836(3) 1 d D U P A 1
F8T F 0.86261(17) 0.1093(2) 0.74086(9) 0.0498(9) Uani 0.836(3) 1 d D U P A 1
I1T I 0.78032(8) 0.40946(13) 0.56407(5) 0.0262(2) Uani 0.836(3) 1 d D U P A 1
I2T I 0.83195(15) -0.14014(19) 0.72639(7) 0.0257(3) Uani 0.836(3) 1 d D U P A 1
C1T' C 0.8461(5) 0.2910(8) 0.6234(4) 0.027(3) Uani 0.164(3) 1 d D U P A 2
C2T' C 0.7990(6) 0.1924(8) 0.6294(4) 0.027(3) Uani 0.164(3) 1 d D U P A 2
C3T' C 0.8316(5) 0.0888(9) 0.6648(4) 0.025(3) Uani 0.164(3) 1 d D U P A 2
C4T' C 0.7825(5) 0.0124(9) 0.6820(4) 0.028(3) Uani 0.164(3) 1 d D U P A 2
F1T' F 0.8953(9) 0.2432(18) 0.6086(8) 0.037(4) Uani 0.164(3) 1 d D U P A 2
F2T' F 0.8756(7) 0.3422(10) 0.6671(3) 0.036(3) Uani 0.164(3) 1 d D U P A 2
F3T' F 0.7679(7) 0.1460(9) 0.5848(4) 0.034(3) Uani 0.164(3) 1 d D U P A 2
F4T' F 0.7512(8) 0.2423(17) 0.6454(7) 0.030(4) Uani 0.164(3) 1 d D U P A 2
F5T' F 0.8637(9) 0.0170(15) 0.6421(7) 0.028(4) Uani 0.164(3) 1 d D U P A 2
F6T' F 0.8777(6) 0.1332(9) 0.7050(4) 0.030(3) Uani 0.164(3) 1 d D U P A 2
F7T' F 0.7292(6) -0.0121(10) 0.6424(4) 0.035(3) Uani 0.164(3) 1 d D U P A 2
F8T' F 0.7600(12) 0.0777(18) 0.7128(7) 0.041(5) Uani 0.164(3) 1 d D U P A 2
I1T' I 0.7941(4) 0.4267(7) 0.5730(3) 0.0269(11) Uani 0.164(3) 1 d D U P A 2
I2T' I 0.8270(8) -0.1500(9) 0.7170(4) 0.0257(14) Uani 0.164(3) 1 d D U P A 2
C1U C 0.91074(18) 0.5958(3) 0.43216(12) 0.0313(9) Uani 0.9612(17) 1 d D U P B 1
C2U C 0.91481(16) 0.4795(3) 0.40589(12) 0.0265(8) Uani 0.9612(17) 1 d D U P B 1
C3U C 0.96772(17) 0.4780(3) 0.37775(11) 0.0258(8) Uani 0.9612(17) 1 d D U P B 1
C4U C 0.98551(18) 0.3565(3) 0.36167(13) 0.0346(9) Uani 0.9612(17) 1 d D U P B 1
F1U F 0.90426(16) 0.68585(19) 0.39999(10) 0.0466(7) Uani 0.9612(17) 1 d D U P B
1
F2U F 0.96922(12) 0.6118(3) 0.46806(9) 0.0490(7) Uani 0.9612(17) 1 d D U P B 1
F3U F 0.85329(11) 0.4581(2) 0.37289(8) 0.0391(6) Uani 0.9612(17) 1 d D U P B 1
F4U F 0.92864(13) 0.39089(19) 0.43861(8) 0.0387(6) Uani 0.9612(17) 1 d D U P B
1
F5U F 0.94175(14) 0.5445(2) 0.33704(8) 0.0397(6) Uani 0.9612(17) 1 d D U P B 1
F6U F 1.02486(12) 0.5300(2) 0.40499(9) 0.0470(7) Uani 0.9612(17) 1 d D U P B 1
F7U F 0.92764(13) 0.2971(2) 0.34077(10) 0.0461(7) Uani 0.9612(17) 1 d D U P B 1
F8U F 1.02051(15) 0.2946(2) 0.40193(9) 0.0561(8) Uani 0.9612(17) 1 d D U P B 1
I2U I 1.04378(2) 0.36966(5) 0.31188(2) 0.02968(10) Uani 0.9612(17) 1 d D U P B
1
I1U I 0.82935(2) 0.60277(2) 0.46308(2) 0.02823(6) Uani 1 1 d D . . . .
C1U' C 0.8969(11) 0.6091(18) 0.4203(9) 0.036(4) Uani 0.0388(17) 1 d D U P B 2
C2U' C 0.9208(12) 0.486(2) 0.4097(9) 0.034(3) Uani 0.0388(17) 1 d D U P B 2
C3U' C 0.9593(11) 0.490(2) 0.3715(8) 0.036(3) Uani 0.0388(17) 1 d D U P B 2
C4U' C 1.0059(13) 0.386(2) 0.3703(8) 0.041(3) Uani 0.0388(17) 1 d D U P B 2
F1U' F 0.867(2) 0.662(3) 0.3770(11) 0.035(6) Uani 0.0388(17) 1 d D U P B 2
F2U' F 0.9521(14) 0.673(3) 0.4441(16) 0.041(5) Uani 0.0388(17) 1 d D U P B 2
F3U' F 0.8670(16) 0.414(3) 0.3937(16) 0.035(5) Uani 0.0388(17) 1 d D U P B 2
F4U' F 0.9622(19) 0.443(3) 0.4520(10) 0.038(5) Uani 0.0388(17) 1 d D U P B 2
F5U' F 0.9146(17) 0.502(4) 0.3265(9) 0.034(6) Uani 0.0388(17) 1 d D U P B 2
F6U' F 0.9992(18) 0.588(2) 0.3808(15) 0.039(5) Uani 0.0388(17) 1 d D U P B 2
F7U' F 0.970(2) 0.285(2) 0.3609(17) 0.045(5) Uani 0.0388(17) 1 d D U P B 2
F8U' F 1.0517(18) 0.377(4) 0.4150(8) 0.043(5) Uani 0.0388(17) 1 d D U P B 2
I2U' I 1.0555(5) 0.4188(12) 0.3163(3) 0.02968(10) Uani 0.0388(17) 1 d D U P B 2
C1V C 0.33988(19) 0.2284(3) 0.18093(11) 0.0339(10) Uani 1 1 d D . . . .
C2V C 0.37880(15) 0.2171(3) 0.23574(11) 0.0236(8) Uani 1 1 d D . . . .
C3V C 0.39916(16) 0.0892(3) 0.25467(11) 0.0257(8) Uani 1 1 d D . . . .
C4V C 0.42269(16) 0.0742(3) 0.31046(11) 0.0263(8) Uani 1 1 d D . . . .
F1V F 0.27991(14) 0.1739(2) 0.17196(9) 0.0612(9) Uani 1 1 d D . . . .
F2V F 0.37384(18) 0.1700(2) 0.15573(8) 0.0741(11) Uani 1 1 d D . . . .
F3V F 0.33973(12) 0.26283(18) 0.26026(7) 0.0350(5) Uani 1 1 d D . . . .
F4V F 0.43522(11) 0.28173(19) 0.24597(8) 0.0431(6) Uani 1 1 d D . . . .
F5V F 0.34595(12) 0.01640(17) 0.23634(7) 0.0386(6) Uani 1 1 d D . . . .
F6V F 0.44879(13) 0.0533(2) 0.23780(8) 0.0469(6) Uani 1 1 d D . . . .
F7V F 0.37134(12) 0.0972(2) 0.32761(8) 0.0432(6) Uani 1 1 d D . . . .
F8V F 0.47132(12) 0.15349(19) 0.33064(8) 0.0452(7) Uani 1 1 d D . . . .
I1V I 0.32439(2) 0.41065(2) 0.15705(2) 0.02719(6) Uani 1 1 d D . . . .
I2V I 0.45882(2) -0.10158(2) 0.33195(2) 0.03832(7) Uani 1 1 d D . . . .
C1W C 0.08612(16) 0.5768(3) -0.00018(12) 0.0312(9) Uani 1 1 d D . . . .
C2W C 0.03482(16) 0.5139(3) 0.01908(11) 0.0245(8) Uani 1 1 d D . . . .
F1W F 0.05944(12) 0.6786(2) -0.02174(9) 0.0573(8) Uani 1 1 d D . . . .
F2W F 0.09841(12) 0.5089(3) -0.03491(8) 0.0587(8) Uani 1 1 d D . . . .
F3W F 0.02491(11) 0.5809(2) 0.05467(8) 0.0422(6) Uani 1 1 d D . . . .
F4W F 0.06233(11) 0.41028(18) 0.03909(8) 0.0427(6) Uani 1 1 d D . . . .
I1W I 0.17950(2) 0.61158(2) 0.05695(2) 0.02561(6) Uani 1 1 d D . . . .
C1X C 0.41810(17) 0.5951(3) -0.00093(11) 0.0283(8) Uani 1 1 d D . . . .
C2X C 0.48031(15) 0.5150(3) 0.01792(11) 0.0220(7) Uani 1 1 d D . . . .
F1X F 0.37416(11) 0.5439(2) -0.04070(7) 0.0421(6) Uani 1 1 d D . . . .
F2X F 0.43656(12) 0.69954(19) -0.01555(9) 0.0443(6) Uani 1 1 d D . . . .
F3X F 0.46016(11) 0.41142(16) 0.03259(7) 0.0299(5) Uani 1 1 d D . . . .
F4X F 0.52322(10) 0.56843(19) 0.05742(7) 0.0328(5) Uani 1 1 d D . . . .
I1X I 0.36926(2) 0.62394(2) 0.05365(2) 0.02445(5) Uani 1 1 d 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
C3A N2A 1.488(5) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A N2A 1.493(4) . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A N2A 1.479(4) . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
N2A O1A 1.407(3) . ?
C3B N2B 1.487(5) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B N2B 1.488(5) . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5B N2B 1.487(5) . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
N2B O1B 1.406(3) . ?
C3C N2C 1.491(5) . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?
C4C N2C 1.498(4) . ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
C5C N2C 1.493(4) . ?
C5C H5C1 0.9800 . ?
C5C H5C2 0.9800 . ?
C5C H5C3 0.9800 . ?
N2C O1C 1.401(3) . ?
C1S F2S 1.350(4) . ?
C1S F1S 1.354(4) . ?
C1S C2S 1.522(4) . ?
C1S I1S 2.152(3) . ?
C2S F3S 1.348(4) . ?
C2S F4S 1.351(3) . ?
C2S C3S 1.565(4) . ?
C3S F5S 1.345(3) . ?
C3S F6S 1.354(3) . ?
C3S C4S 1.526(4) . ?
C4S F8S 1.344(3) . ?
C4S F7S 1.354(3) . ?
C4S I2S 2.156(3) . ?
C1T F2T 1.345(5) . ?
C1T F1T 1.347(4) . ?
C1T C2T 1.534(5) . ?
C1T I1T 2.150(4) . ?
C2T F3T 1.338(4) . ?
C2T F4T 1.347(4) . ?
C2T C3T 1.561(4) . ?
C3T F6T 1.345(4) . ?
C3T F5T 1.352(4) . ?
C3T C4T 1.535(4) . ?
C4T F7T 1.346(5) . ?
C4T F8T 1.348(4) . ?
C4T I2T 2.161(4) . ?
C1T' F1T' 1.343(7) . ?
C1T' F2T' 1.345(7) . ?
C1T' C2T' 1.529(7) . ?
C1T' I1T' 2.154(7) . ?
C2T' F4T' 1.347(7) . ?
C2T' F3T' 1.350(7) . ?
C2T' C3T' 1.559(7) . ?
C3T' F5T' 1.345(7) . ?
C3T' F6T' 1.348(7) . ?
C3T' C4T' 1.535(7) . ?
C4T' F8T' 1.346(7) . ?
C4T' F7T' 1.348(7) . ?
C4T' I2T' 2.154(7) . ?
C1U F2U 1.342(4) . ?
C1U F1U 1.353(4) . ?
C1U C2U 1.529(4) . ?
C1U I1U 2.154(4) . ?
C2U F4U 1.341(3) . ?
C2U F3U 1.358(4) . ?
C2U C3U 1.563(4) . ?
C3U F6U 1.339(4) . ?
C3U F5U 1.353(3) . ?
C3U C4U 1.528(4) . ?
C4U F7U 1.346(4) . ?
C4U F8U 1.354(4) . ?
C4U I2U 2.159(4) . ?
I1U C1U' 2.146(7) . ?
C1U' F1U' 1.346(7) . ?
C1U' F2U' 1.347(7) . ?
C1U' C2U' 1.536(7) . ?
C2U' F3U' 1.342(7) . ?
C2U' F4U' 1.344(7) . ?
C2U' C3U' 1.555(7) . ?
C3U' F5U' 1.345(7) . ?
C3U' F6U' 1.352(7) . ?
C3U' C4U' 1.531(7) . ?
C4U' F7U' 1.341(7) . ?
C4U' F8U' 1.345(7) . ?
C4U' I2U' 2.155(7) . ?
C1V F2V 1.337(4) . ?
C1V F1V 1.344(4) . ?
C1V C2V 1.538(4) . ?
C1V I1V 2.157(3) . ?
C2V F4V 1.336(3) . ?
C2V F3V 1.339(3) . ?
C2V C3V 1.552(4) . ?
C3V F6V 1.338(4) . ?
C3V F5V 1.348(3) . ?
C3V C4V 1.536(4) . ?
C4V F7V 1.340(4) . ?
C4V F8V 1.340(3) . ?
C4V I2V 2.140(3) . ?
C1W F1W 1.340(4) . ?
C1W F2W 1.347(4) . ?
C1W C2W 1.527(4) . ?
C1W I1W 2.156(3) . ?
C2W F3W 1.341(3) . ?
C2W F4W 1.348(3) . ?
C2W C2W 1.554(6) 3_565 ?
C1X F2X 1.347(4) . ?
C1X F1X 1.351(3) . ?
C1X C2X 1.534(4) . ?
C1X I1X 2.152(3) . ?
C2X F4X 1.349(3) . ?
C2X F3X 1.353(3) . ?
C2X C2X 1.546(6) 3_665 ?

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
N2A C3A H3A1 109.5 . . ?
N2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
N2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
N2A C4A H4A1 109.5 . . ?
N2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
N2A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
N2A C5A H5A1 109.5 . . ?
N2A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
N2A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
O1A N2A C5A 109.1(2) . . ?
O1A N2A C3A 109.0(3) . . ?
C5A N2A C3A 110.1(3) . . ?
O1A N2A C4A 108.8(3) . . ?
C5A N2A C4A 110.3(3) . . ?
C3A N2A C4A 109.4(3) . . ?
N2B C3B H3B1 109.5 . . ?
N2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
N2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
N2B C4B H4B1 109.5 . . ?
N2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
N2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
N2B C5B H5B1 109.5 . . ?
N2B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
N2B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
O1B N2B C5B 109.6(3) . . ?
O1B N2B C3B 108.7(3) . . ?
C5B N2B C3B 109.8(3) . . ?
O1B N2B C4B 108.8(3) . . ?
C5B N2B C4B 109.4(3) . . ?
C3B N2B C4B 110.6(3) . . ?
N2C C3C H3C1 109.5 . . ?
N2C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
N2C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
N2C C4C H4C1 109.5 . . ?
N2C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
N2C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
N2C C5C H5C1 109.5 . . ?
N2C C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 109.5 . . ?
N2C C5C H5C3 109.5 . . ?
H5C1 C5C H5C3 109.5 . . ?
H5C2 C5C H5C3 109.5 . . ?
O1C N2C C3C 109.2(2) . . ?
O1C N2C C5C 108.4(2) . . ?
C3C N2C C5C 110.7(3) . . ?
O1C N2C C4C 109.0(2) . . ?
C3C N2C C4C 109.6(3) . . ?
C5C N2C C4C 110.0(3) . . ?
F2S C1S F1S 107.6(3) . . ?
F2S C1S C2S 107.8(3) . . ?
F1S C1S C2S 107.3(3) . . ?
F2S C1S I1S 110.2(2) . . ?
F1S C1S I1S 109.3(2) . . ?
C2S C1S I1S 114.4(2) . . ?
F3S C2S F4S 106.9(3) . . ?
F3S C2S C1S 108.4(3) . . ?
F4S C2S C1S 109.0(2) . . ?
F3S C2S C3S 109.8(2) . . ?
F4S C2S C3S 107.4(2) . . ?
C1S C2S C3S 115.1(3) . . ?
F5S C3S F6S 107.7(3) . . ?
F5S C3S C4S 107.9(2) . . ?
F6S C3S C4S 108.0(2) . . ?
F5S C3S C2S 109.5(2) . . ?
F6S C3S C2S 107.3(2) . . ?
C4S C3S C2S 116.1(3) . . ?
F8S C4S F7S 107.2(3) . . ?
F8S C4S C3S 108.8(2) . . ?
F7S C4S C3S 108.6(2) . . ?
F8S C4S I2S 110.5(2) . . ?
F7S C4S I2S 108.35(19) . . ?
C3S C4S I2S 113.2(2) . . ?
F2T C1T F1T 107.4(4) . . ?
F2T C1T C2T 108.0(3) . . ?
F1T C1T C2T 108.1(3) . . ?
F2T C1T I1T 109.4(3) . . ?
F1T C1T I1T 110.2(2) . . ?
C2T C1T I1T 113.6(2) . . ?
F3T C2T F4T 108.5(3) . . ?
F3T C2T C1T 109.4(3) . . ?
F4T C2T C1T 107.8(3) . . ?
F3T C2T C3T 107.2(3) . . ?
F4T C2T C3T 108.2(3) . . ?
C1T C2T C3T 115.6(3) . . ?
F6T C3T F5T 108.0(3) . . ?
F6T C3T C4T 108.2(3) . . ?
F5T C3T C4T 107.4(3) . . ?
F6T C3T C2T 108.6(3) . . ?
F5T C3T C2T 107.5(3) . . ?
C4T C3T C2T 116.9(3) . . ?
F7T C4T F8T 107.3(4) . . ?
F7T C4T C3T 109.1(3) . . ?
F8T C4T C3T 108.9(3) . . ?
F7T C4T I2T 111.1(3) . . ?
F8T C4T I2T 108.3(2) . . ?
C3T C4T I2T 112.1(2) . . ?
F1T' C1T' F2T' 107.4(10) . . ?
F1T' C1T' C2T' 109.1(9) . . ?
F2T' C1T' C2T' 109.1(7) . . ?
F1T' C1T' I1T' 110.1(8) . . ?
F2T' C1T' I1T' 108.3(6) . . ?
C2T' C1T' I1T' 112.8(6) . . ?
F4T' C2T' F3T' 107.5(9) . . ?
F4T' C2T' C1T' 107.8(9) . . ?
F3T' C2T' C1T' 107.9(7) . . ?
F4T' C2T' C3T' 107.8(9) . . ?
F3T' C2T' C3T' 108.3(7) . . ?
C1T' C2T' C3T' 117.1(7) . . ?
F5T' C3T' F6T' 108.1(9) . . ?
F5T' C3T' C4T' 107.8(9) . . ?
F6T' C3T' C4T' 107.5(7) . . ?
F5T' C3T' C2T' 108.2(9) . . ?
F6T' C3T' C2T' 109.4(7) . . ?
C4T' C3T' C2T' 115.7(7) . . ?
F8T' C4T' F7T' 107.8(10) . . ?
F8T' C4T' C3T' 108.2(9) . . ?
F7T' C4T' C3T' 107.4(8) . . ?
F8T' C4T' I2T' 110.1(8) . . ?
F7T' C4T' I2T' 110.0(7) . . ?
C3T' C4T' I2T' 113.2(6) . . ?
F2U C1U F1U 107.3(3) . . ?
F2U C1U C2U 108.6(3) . . ?
F1U C1U C2U 108.2(3) . . ?
F2U C1U I1U 108.7(2) . . ?
F1U C1U I1U 109.5(2) . . ?
C2U C1U I1U 114.2(2) . . ?
F4U C2U F3U 107.9(3) . . ?
F4U C2U C1U 108.8(3) . . ?
F3U C2U C1U 108.1(3) . . ?
F4U C2U C3U 109.0(3) . . ?
F3U C2U C3U 107.6(3) . . ?
C1U C2U C3U 115.1(3) . . ?
F6U C3U F5U 107.9(3) . . ?
F6U C3U C4U 108.2(3) . . ?
F5U C3U C4U 107.6(3) . . ?
F6U C3U C2U 109.6(3) . . ?
F5U C3U C2U 106.8(3) . . ?
C4U C3U C2U 116.5(3) . . ?
F7U C4U F8U 107.1(3) . . ?
F7U C4U C3U 108.2(3) . . ?
F8U C4U C3U 108.6(3) . . ?
F7U C4U I2U 110.5(2) . . ?
F8U C4U I2U 109.9(2) . . ?
C3U C4U I2U 112.4(2) . . ?
F1U' C1U' F2U' 107.7(11) . . ?
F1U' C1U' C2U' 107.4(10) . . ?
F2U' C1U' C2U' 107.4(10) . . ?
F1U' C1U' I1U 110.9(9) . . ?
F2U' C1U' I1U 109.7(9) . . ?
C2U' C1U' I1U 113.4(7) . . ?
F3U' C2U' F4U' 108.8(11) . . ?
F3U' C2U' C1U' 108.8(10) . . ?
F4U' C2U' C1U' 107.7(10) . . ?
F3U' C2U' C3U' 109.7(10) . . ?
F4U' C2U' C3U' 109.0(10) . . ?
C1U' C2U' C3U' 112.7(8) . . ?
F5U' C3U' F6U' 108.0(11) . . ?
F5U' C3U' C4U' 107.9(10) . . ?
F6U' C3U' C4U' 105.6(9) . . ?
F5U' C3U' C2U' 109.3(10) . . ?
F6U' C3U' C2U' 107.9(10) . . ?
C4U' C3U' C2U' 117.8(9) . . ?
F7U' C4U' F8U' 108.1(11) . . ?
F7U' C4U' C3U' 109.6(10) . . ?
F8U' C4U' C3U' 107.8(10) . . ?
F7U' C4U' I2U' 111.2(9) . . ?
F8U' C4U' I2U' 110.4(9) . . ?
C3U' C4U' I2U' 109.8(7) . . ?
F2V C1V F1V 106.9(3) . . ?
F2V C1V C2V 108.6(3) . . ?
F1V C1V C2V 108.6(3) . . ?
F2V C1V I1V 110.3(2) . . ?
F1V C1V I1V 109.6(2) . . ?
C2V C1V I1V 112.6(2) . . ?
F4V C2V F3V 108.3(3) . . ?
F4V C2V C1V 109.0(3) . . ?
F3V C2V C1V 107.3(3) . . ?
F4V C2V C3V 107.7(2) . . ?
F3V C2V C3V 108.5(2) . . ?
C1V C2V C3V 115.8(2) . . ?
F6V C3V F5V 108.1(3) . . ?
F6V C3V C4V 108.5(3) . . ?
F5V C3V C4V 107.2(3) . . ?
F6V C3V C2V 108.1(3) . . ?
F5V C3V C2V 109.0(2) . . ?
C4V C3V C2V 115.6(3) . . ?
F7V C4V F8V 107.2(3) . . ?
F7V C4V C3V 109.6(3) . . ?
F8V C4V C3V 109.3(3) . . ?
F7V C4V I2V 108.8(2) . . ?
F8V C4V I2V 110.0(2) . . ?
C3V C4V I2V 111.9(2) . . ?
F1W C1W F2W 106.8(3) . . ?
F1W C1W C2W 109.2(3) . . ?
F2W C1W C2W 109.0(3) . . ?
F1W C1W I1W 110.1(2) . . ?
F2W C1W I1W 109.5(2) . . ?
C2W C1W I1W 112.1(2) . . ?
F3W C2W F4W 107.9(3) . . ?
F3W C2W C1W 108.1(3) . . ?
F4W C2W C1W 107.7(3) . . ?
F3W C2W C2W 108.6(3) . 3_565 ?
F4W C2W C2W 107.9(3) . 3_565 ?
C1W C2W C2W 116.3(3) . 3_565 ?
F2X C1X F1X 107.0(3) . . ?
F2X C1X C2X 109.3(3) . . ?
F1X C1X C2X 108.8(3) . . ?
F2X C1X I1X 110.2(2) . . ?
F1X C1X I1X 109.5(2) . . ?
C2X C1X I1X 111.9(2) . . ?
F4X C2X F3X 108.1(2) . . ?
F4X C2X C1X 107.5(2) . . ?
F3X C2X C1X 107.8(2) . . ?
F4X C2X C2X 108.1(3) . 3_665 ?
F3X C2X C2X 107.7(3) . 3_665 ?
C1X C2X C2X 117.4(3) . 3_665 ?

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
F2S C1S C2S F3S -169.3(2) . . . . ?
F1S C1S C2S F3S -53.7(3) . . . . ?
I1S C1S C2S F3S 67.7(3) . . . . ?
F2S C1S C2S F4S 74.7(3) . . . . ?
F1S C1S C2S F4S -169.7(3) . . . . ?
I1S C1S C2S F4S -48.3(3) . . . . ?
F2S C1S C2S C3S -46.0(3) . . . . ?
F1S C1S C2S C3S 69.6(4) . . . . ?
I1S C1S C2S C3S -169.0(2) . . . . ?
F3S C2S C3S F5S 87.9(3) . . . . ?
F4S C2S C3S F5S -156.3(2) . . . . ?
C1S C2S C3S F5S -34.7(4) . . . . ?
F3S C2S C3S F6S -155.5(2) . . . . ?
F4S C2S C3S F6S -39.7(3) . . . . ?
C1S C2S C3S F6S 81.9(3) . . . . ?
F3S C2S C3S C4S -34.7(4) . . . . ?
F4S C2S C3S C4S 81.2(3) . . . . ?
C1S C2S C3S C4S -157.3(3) . . . . ?
F5S C3S C4S F8S -174.9(3) . . . . ?
F6S C3S C4S F8S 69.0(3) . . . . ?
C2S C3S C4S F8S -51.5(3) . . . . ?
F5S C3S C4S F7S -58.5(3) . . . . ?
F6S C3S C4S F7S -174.6(2) . . . . ?
C2S C3S C4S F7S 64.9(3) . . . . ?
F5S C3S C4S I2S 61.9(3) . . . . ?
F6S C3S C4S I2S -54.3(3) . . . . ?
C2S C3S C4S I2S -174.7(2) . . . . ?
F2T C1T C2T F3T 170.6(4) . . . . ?
F1T C1T C2T F3T -73.6(4) . . . . ?
I1T C1T C2T F3T 49.0(4) . . . . ?
F2T C1T C2T F4T 52.8(4) . . . . ?
F1T C1T C2T F4T 168.6(3) . . . . ?
I1T C1T C2T F4T -68.8(3) . . . . ?
F2T C1T C2T C3T -68.4(4) . . . . ?
F1T C1T C2T C3T 47.4(4) . . . . ?
I1T C1T C2T C3T 170.0(2) . . . . ?
F3T C2T C3T F6T 166.4(3) . . . . ?
F4T C2T C3T F6T -76.8(4) . . . . ?
C1T C2T C3T F6T 44.2(4) . . . . ?
F3T C2T C3T F5T 49.7(4) . . . . ?
F4T C2T C3T F5T 166.6(3) . . . . ?
C1T C2T C3T F5T -72.4(4) . . . . ?
F3T C2T C3T C4T -70.9(4) . . . . ?
F4T C2T C3T C4T 45.9(4) . . . . ?
C1T C2T C3T C4T 166.9(3) . . . . ?
F6T C3T C4T F7T 178.4(4) . . . . ?
F5T C3T C4T F7T -65.2(4) . . . . ?
C2T C3T C4T F7T 55.5(5) . . . . ?
F6T C3T C4T F8T 61.6(4) . . . . ?
F5T C3T C4T F8T 178.0(3) . . . . ?
C2T C3T C4T F8T -61.3(4) . . . . ?
F6T C3T C4T I2T -58.2(4) . . . . ?
F5T C3T C4T I2T 58.2(3) . . . . ?
C2T C3T C4T I2T 179.0(3) . . . . ?
F1T' C1T' C2T' F4T' 178.5(13) . . . . ?
F2T' C1T' C2T' F4T' 61.5(11) . . . . ?
I1T' C1T' C2T' F4T' -58.8(10) . . . . ?
F1T' C1T' C2T' F3T' -65.6(12) . . . . ?
F2T' C1T' C2T' F3T' 177.4(10) . . . . ?
I1T' C1T' C2T' F3T' 57.1(9) . . . . ?
F1T' C1T' C2T' C3T' 56.9(12) . . . . ?
F2T' C1T' C2T' C3T' -60.1(10) . . . . ?
I1T' C1T' C2T' C3T' 179.5(8) . . . . ?
F4T' C2T' C3T' F5T' 161.7(12) . . . . ?
F3T' C2T' C3T' F5T' 45.6(13) . . . . ?
C1T' C2T' C3T' F5T' -76.7(11) . . . . ?
F4T' C2T' C3T' F6T' -80.8(12) . . . . ?
F3T' C2T' C3T' F6T' 163.1(11) . . . . ?
C1T' C2T' C3T' F6T' 40.9(11) . . . . ?
F4T' C2T' C3T' C4T' 40.7(11) . . . . ?
F3T' C2T' C3T' C4T' -75.4(10) . . . . ?
C1T' C2T' C3T' C4T' 162.4(9) . . . . ?
F5T' C3T' C4T' F8T' 168.1(13) . . . . ?
F6T' C3T' C4T' F8T' 51.8(12) . . . . ?
C2T' C3T' C4T' F8T' -70.7(12) . . . . ?
F5T' C3T' C4T' F7T' -75.8(12) . . . . ?
F6T' C3T' C4T' F7T' 167.9(10) . . . . ?
C2T' C3T' C4T' F7T' 45.3(10) . . . . ?
F5T' C3T' C4T' I2T' 45.8(11) . . . . ?
F6T' C3T' C4T' I2T' -70.5(9) . . . . ?
C2T' C3T' C4T' I2T' 167.0(7) . . . . ?
F2U C1U C2U F4U 57.1(4) . . . . ?
F1U C1U C2U F4U 173.3(3) . . . . ?
I1U C1U C2U F4U -64.4(3) . . . . ?
F2U C1U C2U F3U 174.1(3) . . . . ?
F1U C1U C2U F3U -69.7(4) . . . . ?
I1U C1U C2U F3U 52.6(3) . . . . ?
F2U C1U C2U C3U -65.6(4) . . . . ?
F1U C1U C2U C3U 50.6(4) . . . . ?
I1U C1U C2U C3U 172.9(2) . . . . ?
F4U C2U C3U F6U -80.2(3) . . . . ?
F3U C2U C3U F6U 163.0(3) . . . . ?
C1U C2U C3U F6U 42.4(4) . . . . ?
F4U C2U C3U F5U 163.2(3) . . . . ?
F3U C2U C3U F5U 46.4(3) . . . . ?
C1U C2U C3U F5U -74.2(3) . . . . ?
F4U C2U C3U C4U 43.1(4) . . . . ?
F3U C2U C3U C4U -73.7(3) . . . . ?
C1U C2U C3U C4U 165.7(3) . . . . ?
F6U C3U C4U F7U 170.7(3) . . . . ?
F5U C3U C4U F7U -73.0(3) . . . . ?
C2U C3U C4U F7U 46.8(4) . . . . ?
F6U C3U C4U F8U 54.9(4) . . . . ?
F5U C3U C4U F8U 171.2(3) . . . . ?
C2U C3U C4U F8U -69.1(4) . . . . ?
F6U C3U C4U I2U -66.9(3) . . . . ?
F5U C3U C4U I2U 49.3(3) . . . . ?
C2U C3U C4U I2U 169.1(2) . . . . ?
F1U' C1U' C2U' F3U' -74.8(19) . . . . ?
F2U' C1U' C2U' F3U' 169.5(19) . . . . ?
I1U C1U' C2U' F3U' 48.1(17) . . . . ?
F1U' C1U' C2U' F4U' 167.4(19) . . . . ?
F2U' C1U' C2U' F4U' 51.7(19) . . . . ?
I1U C1U' C2U' F4U' -69.7(17) . . . . ?
F1U' C1U' C2U' C3U' 47.1(17) . . . . ?
F2U' C1U' C2U' C3U' -68.6(17) . . . . ?
I1U C1U' C2U' C3U' 170.0(15) . . . . ?
F3U' C2U' C3U' F5U' 44(2) . . . . ?
F4U' C2U' C3U' F5U' 163(2) . . . . ?
C1U' C2U' C3U' F5U' -77.1(19) . . . . ?
F3U' C2U' C3U' F6U' 162(2) . . . . ?
F4U' C2U' C3U' F6U' -79(2) . . . . ?
C1U' C2U' C3U' F6U' 40.1(19) . . . . ?
F3U' C2U' C3U' C4U' -79.1(19) . . . . ?
F4U' C2U' C3U' C4U' 39.9(19) . . . . ?
C1U' C2U' C3U' C4U' 159.4(17) . . . . ?
F5U' C3U' C4U' F7U' -64(2) . . . . ?
F6U' C3U' C4U' F7U' -179.6(19) . . . . ?
C2U' C3U' C4U' F7U' 60.0(18) . . . . ?
F5U' C3U' C4U' F8U' 178(2) . . . . ?
F6U' C3U' C4U' F8U' 63.0(19) . . . . ?
C2U' C3U' C4U' F8U' -57.4(18) . . . . ?
F5U' C3U' C4U' I2U' 58.1(18) . . . . ?
F6U' C3U' C4U' I2U' -57.2(17) . . . . ?
C2U' C3U' C4U' I2U' -177.7(16) . . . . ?
F2V C1V C2V F4V 70.7(3) . . . . ?
F1V C1V C2V F4V -173.4(3) . . . . ?
I1V C1V C2V F4V -51.8(3) . . . . ?
F2V C1V C2V F3V -172.2(3) . . . . ?
F1V C1V C2V F3V -56.3(3) . . . . ?
I1V C1V C2V F3V 65.4(3) . . . . ?
F2V C1V C2V C3V -50.9(4) . . . . ?
F1V C1V C2V C3V 65.0(4) . . . . ?
I1V C1V C2V C3V -173.3(2) . . . . ?
F4V C2V C3V F6V -50.3(3) . . . . ?
F3V C2V C3V F6V -167.3(2) . . . . ?
C1V C2V C3V F6V 72.0(3) . . . . ?
F4V C2V C3V F5V -167.6(3) . . . . ?
F3V C2V C3V F5V 75.4(3) . . . . ?
C1V C2V C3V F5V -45.3(4) . . . . ?
F4V C2V C3V C4V 71.6(3) . . . . ?
F3V C2V C3V C4V -45.5(3) . . . . ?
C1V C2V C3V C4V -166.2(3) . . . . ?
F6V C3V C4V F7V -173.3(3) . . . . ?
F5V C3V C4V F7V -56.7(3) . . . . ?
C2V C3V C4V F7V 65.1(3) . . . . ?
F6V C3V C4V F8V 69.5(3) . . . . ?
F5V C3V C4V F8V -173.9(3) . . . . ?
C2V C3V C4V F8V -52.1(4) . . . . ?
F6V C3V C4V I2V -52.5(3) . . . . ?
F5V C3V C4V I2V 64.0(3) . . . . ?
C2V C3V C4V I2V -174.1(2) . . . . ?
F1W C1W C2W F3W -65.6(3) . . . . ?
F2W C1W C2W F3W 178.0(3) . . . . ?
I1W C1W C2W F3W 56.7(3) . . . . ?
F1W C1W C2W F4W 178.1(3) . . . . ?
F2W C1W C2W F4W 61.6(3) . . . . ?
I1W C1W C2W F4W -59.7(3) . . . . ?
F1W C1W C2W C2W 56.9(4) . . . 3_565 ?
F2W C1W C2W C2W -59.5(4) . . . 3_565 ?
I1W C1W C2W C2W 179.2(3) . . . 3_565 ?
F2X C1X C2X F4X 63.3(3) . . . . ?
F1X C1X C2X F4X 179.8(2) . . . . ?
I1X C1X C2X F4X -59.0(3) . . . . ?
F2X C1X C2X F3X 179.6(2) . . . . ?
F1X C1X C2X F3X -63.9(3) . . . . ?
I1X C1X C2X F3X 57.2(3) . . . . ?
F2X C1X C2X C2X -58.7(4) . . . 3_665 ?
F1X C1X C2X C2X 57.8(4) . . . 3_665 ?
I1X C1X C2X C2X 179.0(3) . . . 3_665 ?

_refine_diff_density_max         1.082
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.106



####################################################################### 
# 
# 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_3_DI2
_database_code_depnum_ccdc_archive 'CCDC 1557843'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_formula_moiety         '2(C2 F4 I2), C6 H7 N O'
_chemical_formula_sum            'C10 H7 F8 I4 N O'
_chemical_formula_weight         816.77

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'
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'

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

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

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

_cell_length_a                   16.0396(5)
_cell_length_b                   18.4264(4)
_cell_length_c                   20.1968(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5969.2(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    123.0(1)
_cell_measurement_reflns_used    11827
_cell_measurement_theta_min      3.2340
_cell_measurement_theta_max      28.7590

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.727
_exptl_crystal_F_000             4392
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    6.332
_shelx_estimated_absorpt_T_min   0.390
_shelx_estimated_absorpt_T_max   0.590
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.409
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      123.0(1)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0107
_diffrn_reflns_number            38462
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.948
_diffrn_reflns_theta_max         28.931
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13577
_reflns_number_gt                10898
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_max     0.905
_reflns_Friedel_fraction_full    0.999

_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_publication_material  
'OLEX2 (Dolomanov et al., 2009) & WinGX publication routines (Farrugia, 2012)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+90.7239P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13577
_refine_ls_number_parameters     927
_refine_ls_number_restraints     4425
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1187
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT910_3_DI2               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          15 Note  
RESPONSE: These have probably been obscured by the beamstop.
;
# end Validation Reply Form

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
C3A C 0.5978(10) 0.1519(7) 0.3958(6) 0.037(4) Uani 1 1 d D . . . .
H3A H 0.577928 0.197179 0.379731 0.045 Uiso 1 1 calc R U . . .
C4A C 0.5924(9) 0.0912(7) 0.3567(7) 0.036(4) Uani 1 1 d D . . . .
H4A H 0.568747 0.095317 0.313712 0.043 Uiso 1 1 calc R U . . .
C5A C 0.6202(8) 0.0243(7) 0.3779(6) 0.030(4) Uani 1 1 d D . . . .
C6A C 0.6543(12) 0.0228(7) 0.4407(7) 0.032(4) Uani 1 1 d D . . . .
H6A H 0.675641 -0.021731 0.457255 0.038 Uiso 1 1 calc R U . . .
C7A C 0.6584(11) 0.0837(6) 0.4800(7) 0.034(4) Uani 1 1 d D . . . .
H7A H 0.680534 0.080540 0.523516 0.041 Uiso 1 1 calc R U . . .
C8A C 0.6116(13) -0.0432(8) 0.3368(9) 0.043(5) Uani 1 1 d D . . . .
H8A1 H 0.571573 -0.076129 0.357926 0.065 Uiso 1 1 calc R U . . .
H8A2 H 0.665854 -0.067278 0.333288 0.065 Uiso 1 1 calc R U . . .
H8A3 H 0.591590 -0.030283 0.292533 0.065 Uiso 1 1 calc R U . . .
N2A N 0.6310(7) 0.1476(6) 0.4565(5) 0.017(3) Uani 1 1 d D . . . .
O1A O 0.6337(7) 0.2073(6) 0.4951(6) 0.026(3) Uani 1 1 d D . . . .
C3B C 0.3872(11) 0.8492(8) 0.7730(6) 0.040(5) Uani 1 1 d D . . . .
H3B H 0.400635 0.803120 0.791252 0.048 Uiso 1 1 calc R U . . .
C4B C 0.3914(10) 0.9102(8) 0.8121(7) 0.049(6) Uani 1 1 d D . . . .
H4B H 0.407614 0.905212 0.857150 0.059 Uiso 1 1 calc R U . . .
C5B C 0.3730(9) 0.9782(7) 0.7882(7) 0.036(4) Uani 1 1 d D . . . .
C6B C 0.3494(14) 0.9805(7) 0.7227(8) 0.046(5) Uani 1 1 d D . . . .
H6B H 0.336042 1.026106 0.703529 0.055 Uiso 1 1 calc R U . . .
C7B C 0.3444(14) 0.9194(7) 0.6841(7) 0.041(5) Uani 1 1 d D . . . .
H7B H 0.326717 0.923070 0.639350 0.049 Uiso 1 1 calc R U . . .
C8B C 0.3805(14) 1.0457(10) 0.8298(10) 0.055(7) Uani 1 1 d D . . . .
H8B1 H 0.363616 1.034845 0.875337 0.083 Uiso 1 1 calc R U . . .
H8B2 H 0.344260 1.083640 0.811616 0.083 Uiso 1 1 calc R U . . .
H8B3 H 0.438423 1.062559 0.829404 0.083 Uiso 1 1 calc R U . . .
N2B N 0.3644(8) 0.8542(6) 0.7097(5) 0.023(3) Uani 1 1 d D . . . .
O1B O 0.3627(8) 0.7952(6) 0.6702(5) 0.025(3) Uani 1 1 d D . . . .
C3C C 0.1242(13) 0.3472(8) 0.9421(6) 0.066(9) Uani 1 1 d D . . . .
H3C H 0.118747 0.299913 0.960317 0.079 Uiso 1 1 calc R U . . .
C4C C 0.1189(12) 0.4069(8) 0.9824(7) 0.060(8) Uani 1 1 d D . . . .
H4C H 0.110068 0.399885 1.028420 0.071 Uiso 1 1 calc R U . . .
C5C C 0.1261(10) 0.4767(8) 0.9586(7) 0.044(5) Uani 1 1 d D . . . .
C6C C 0.1406(16) 0.4820(8) 0.8917(8) 0.058(6) Uani 1 1 d D . . . .
H6C H 0.145990 0.528894 0.872554 0.070 Uiso 1 1 calc R U . . .
C7C C 0.1475(15) 0.4222(7) 0.8514(7) 0.051(5) Uani 1 1 d D . . . .
H7C H 0.159771 0.427887 0.805695 0.061 Uiso 1 1 calc R U . . .
C8C C 0.1171(14) 0.5416(10) 1.0033(11) 0.061(7) Uani 1 1 d D . . . .
H8C1 H 0.138187 0.584888 0.980601 0.091 Uiso 1 1 calc R U . . .
H8C2 H 0.149155 0.533610 1.043957 0.091 Uiso 1 1 calc R U . . .
H8C3 H 0.058184 0.548560 1.014412 0.091 Uiso 1 1 calc R U . . .
N2C N 0.1369(9) 0.3556(6) 0.8772(5) 0.027(3) Uani 1 1 d D . . . .
O1C O 0.1366(8) 0.2981(6) 0.8362(5) 0.030(3) Uani 1 1 d D . . . .
C1S C 0.3850(6) 0.2888(6) 0.6295(5) 0.031(4) Uani 1 1 d D . . . .
C2S C 0.3703(6) 0.2392(6) 0.6881(5) 0.032(4) Uani 1 1 d D . . . .
F1S F 0.3992(8) 0.3566(5) 0.6525(6) 0.054(4) Uani 1 1 d D . . . .
F2S F 0.3157(6) 0.2904(7) 0.5917(5) 0.048(3) Uani 1 1 d D . . . .
F3S F 0.4403(6) 0.2383(8) 0.7256(5) 0.063(5) Uani 1 1 d D . . . .
F4S F 0.3566(8) 0.1717(5) 0.6640(6) 0.048(3) Uani 1 1 d D . . . .
I1S I 0.49097(10) 0.25527(7) 0.57083(7) 0.0348(3) Uani 1 1 d D . . . .
I2S I 0.26539(8) 0.27134(7) 0.74825(7) 0.0326(3) Uani 1 1 d D . . . .
C1T C 0.8401(7) 0.2700(6) 0.6672(5) 0.024(3) Uani 0.755(16) 1 d D U P A 1
C2T C 0.9043(7) 0.2116(6) 0.6809(5) 0.021(3) Uani 0.755(16) 1 d D U P A 1
F1T F 0.8799(10) 0.3311(7) 0.6484(8) 0.039(4) Uani 0.755(16) 1 d D U P A 1
F2T F 0.7985(8) 0.2850(8) 0.7237(5) 0.030(3) Uani 0.755(16) 1 d D U P A 1
F3T F 0.9440(8) 0.1962(9) 0.6236(6) 0.038(4) Uani 0.755(16) 1 d D U P A 1
F4T F 0.8649(11) 0.1507(7) 0.7009(9) 0.037(4) Uani 0.755(16) 1 d D U P A 1
I1T I 0.7525(3) 0.2393(3) 0.5906(3) 0.0255(8) Uani 0.755(16) 1 d D U P A 1
I2T I 0.9962(5) 0.2430(6) 0.7537(4) 0.0242(11) Uani 0.755(16) 1 d D U P A 1
C1T' C 0.8836(12) 0.2526(14) 0.6380(10) 0.026(5) Uani 0.245(16) 1 d D U P A 2
C2T' C 0.8792(14) 0.2252(13) 0.7086(10) 0.023(5) Uani 0.245(16) 1 d D U P A 2
F1T' F 0.9506(13) 0.223(2) 0.6081(14) 0.029(7) Uani 0.245(16) 1 d D U P A 2
F2T' F 0.894(3) 0.3252(15) 0.6392(19) 0.036(7) Uani 0.245(16) 1 d D U P A 2
F3T' F 0.869(3) 0.1526(14) 0.7072(19) 0.031(7) Uani 0.245(16) 1 d D U P A 2
F4T' F 0.8123(15) 0.2558(19) 0.7381(14) 0.020(6) Uani 0.245(16) 1 d D U P A 2
I1T' I 0.7726(9) 0.2264(9) 0.5825(8) 0.027(2) Uani 0.245(16) 1 d D U P A 2
I2T' I 0.9896(14) 0.2511(18) 0.7649(11) 0.022(3) Uani 0.245(16) 1 d D U P A 2
C1U C 0.6369(9) 0.4618(5) 0.4081(7) 0.033(4) Uani 0.75(3) 1 d D U P B 1
C2U C 0.6048(9) 0.4657(6) 0.3376(7) 0.043(4) Uani 0.75(3) 1 d D U P B 1
F1U F 0.5832(11) 0.4983(7) 0.4473(8) 0.042(4) Uani 0.75(3) 1 d D U P B 1
F2U F 0.7112(9) 0.4962(7) 0.4114(9) 0.035(4) Uani 0.75(3) 1 d D U P B 1
F3U F 0.5325(10) 0.4283(8) 0.3337(10) 0.053(5) Uani 0.75(3) 1 d D U P B 1
F4U F 0.6615(12) 0.4339(9) 0.2977(8) 0.055(4) Uani 0.75(3) 1 d D U P B 1
I2U I 0.5830(5) 0.5765(2) 0.3071(3) 0.0380(11) Uani 0.75(3) 1 d D U P B 1
I1U I 0.64802(9) 0.35165(7) 0.44231(6) 0.0324(3) Uani 1 1 d D . . . .
C1U' C 0.646(2) 0.4608(8) 0.4039(13) 0.036(5) Uani 0.25(3) 1 d D U P B 2
C2U' C 0.6044(19) 0.4657(10) 0.3368(13) 0.045(5) Uani 0.25(3) 1 d D U P B 2
F1U' F 0.605(4) 0.5046(13) 0.4463(18) 0.038(7) Uani 0.25(3) 1 d D U P B 2
F2U' F 0.725(3) 0.485(2) 0.398(2) 0.040(7) Uani 0.25(3) 1 d D U P B 2
F3U' F 0.523(2) 0.449(3) 0.345(2) 0.049(7) Uani 0.25(3) 1 d D U P B 2
F4U' F 0.640(3) 0.4165(14) 0.2960(17) 0.047(7) Uani 0.25(3) 1 d D U P B 2
I2U' I 0.617(3) 0.5719(7) 0.2926(11) 0.058(6) Uani 0.25(3) 1 d D U P B 2
C1V C 0.3648(8) 0.5387(5) 0.7506(6) 0.039(4) Uani 0.773(16) 1 d D U P C 1
C2V C 0.4077(9) 0.5357(6) 0.8172(6) 0.038(4) Uani 0.773(16) 1 d D U P C 1
F1V F 0.2884(8) 0.5090(8) 0.7561(9) 0.058(5) Uani 0.773(16) 1 d D U P C 1
F2V F 0.4093(11) 0.4990(7) 0.7070(7) 0.047(4) Uani 0.773(16) 1 d D U P C 1
F3V F 0.3628(13) 0.5747(8) 0.8610(7) 0.059(5) Uani 0.773(16) 1 d D U P C 1
F4V F 0.4837(8) 0.5662(7) 0.8115(8) 0.045(4) Uani 0.773(16) 1 d D U P C 1
I2V I 0.4219(3) 0.42692(17) 0.8539(2) 0.0361(8) Uani 0.773(16) 1 d D U P C 1
I1V I 0.35556(9) 0.64886(7) 0.71645(7) 0.0331(3) Uani 1 1 d D . . . .
C1V' C 0.3661(18) 0.5393(7) 0.7535(10) 0.042(5) Uani 0.227(16) 1 d D U P C 2
C2V' C 0.371(2) 0.5369(9) 0.8283(11) 0.047(5) Uani 0.227(16) 1 d D U P C 2
F1V' F 0.300(3) 0.4996(14) 0.7328(18) 0.044(7) Uani 0.227(16) 1 d D U P C 2
F2V' F 0.436(2) 0.5088(15) 0.7289(19) 0.042(7) Uani 0.227(16) 1 d D U P C 2
F3V' F 0.300(3) 0.5660(17) 0.8531(17) 0.050(7) Uani 0.227(16) 1 d D U P C 2
F4V' F 0.435(3) 0.5787(14) 0.8478(19) 0.053(7) Uani 0.227(16) 1 d D U P C 2
I2V' I 0.3868(18) 0.4287(6) 0.8673(8) 0.058(4) Uani 0.227(16) 1 d D U P C 2
C1W C 0.1394(7) 0.0362(5) 0.9163(5) 0.035(4) Uani 1 1 d D . . . .
C2W C 0.0945(7) 0.0323(5) 0.9823(5) 0.040(5) Uani 1 1 d D . . . .
F1W F 0.0969(10) -0.0045(6) 0.8723(5) 0.064(4) Uani 1 1 d D . . . .
F2W F 0.2158(7) 0.0075(7) 0.9245(8) 0.083(6) Uani 1 1 d D . . . .
F3W F 0.0189(6) 0.0628(6) 0.9745(6) 0.049(3) Uani 1 1 d D . . . .
F4W F 0.1374(9) 0.0722(6) 1.0266(5) 0.069(5) Uani 1 1 d D . . . .
I1W I 0.14738(10) 0.14686(8) 0.88236(7) 0.0386(3) Uani 1 1 d D . . . .
I2W I 0.08221(9) -0.07733(7) 1.01763(7) 0.0396(3) Uani 1 1 d D . . . .
C1X C 0.1207(9) 0.7346(9) 0.5300(7) 0.035(4) Uani 0.504(15) 1 d D U P D 1
C2X C 0.1109(9) 0.7784(9) 0.4669(7) 0.037(4) Uani 0.504(15) 1 d D U P D 1
F1X F 0.1308(16) 0.6645(9) 0.5129(13) 0.049(5) Uani 0.504(15) 1 d D U P D 1
F2X F 0.0504(10) 0.7429(13) 0.5656(10) 0.049(5) Uani 0.504(15) 1 d D U P D 1
F3X F 0.1799(10) 0.7673(15) 0.4302(10) 0.052(5) Uani 0.504(15) 1 d D U P D 1
F4X F 0.1044(17) 0.8488(9) 0.4849(12) 0.052(5) Uani 0.504(15) 1 d D U P D 1
I1X I 0.2267(6) 0.7702(7) 0.5882(5) 0.0251(15) Uani 0.504(15) 1 d D U P D 1
I2X I 0.0034(7) 0.7491(8) 0.4082(5) 0.0197(14) Uani 0.504(15) 1 d D U P D 1
C1X' C 0.1518(9) 0.7279(9) 0.5027(8) 0.035(4) Uani 0.496(15) 1 d D U P D 2
C2X' C 0.0821(9) 0.7825(9) 0.4906(8) 0.037(4) Uani 0.496(15) 1 d D U P D 2
F1X' F 0.1896(11) 0.7194(12) 0.4435(8) 0.039(5) Uani 0.496(15) 1 d D U P D 2
F2X' F 0.1146(15) 0.6660(10) 0.5227(13) 0.051(6) Uani 0.496(15) 1 d D U P D 2
F3X' F 0.1181(15) 0.8434(11) 0.4670(13) 0.053(6) Uani 0.496(15) 1 d D U P D 2
F4X' F 0.0453(12) 0.7952(14) 0.5494(8) 0.049(5) Uani 0.496(15) 1 d D U P D 2
I1X' I 0.2405(6) 0.7629(7) 0.5764(5) 0.0256(15) Uani 0.496(15) 1 d D U P D 2
I2X' I -0.0074(8) 0.7415(9) 0.4195(6) 0.0260(19) Uani 0.496(15) 1 d D U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3A N2A 1.339(11) . ?
C3A C4A 1.373(12) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.379(12) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.381(12) . ?
C5A C8A 1.502(15) . ?
C6A C7A 1.376(12) . ?
C6A H6A 0.9500 . ?
C7A N2A 1.344(10) . ?
C7A H7A 0.9500 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
N2A O1A 1.349(11) . ?
C3B N2B 1.333(10) . ?
C3B C4B 1.376(12) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.375(12) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.376(12) . ?
C5B C8B 1.506(15) . ?
C6B C7B 1.372(12) . ?
C6B H6B 0.9500 . ?
C7B N2B 1.346(10) . ?
C7B H7B 0.9500 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
N2B O1B 1.349(11) . ?
C3C N2C 1.336(11) . ?
C3C C4C 1.371(13) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.378(12) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.375(12) . ?
C5C C8C 1.505(15) . ?
C6C C7C 1.375(13) . ?
C6C H6C 0.9500 . ?
C7C N2C 1.343(11) . ?
C7C H7C 0.9500 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
N2C O1C 1.344(11) . ?
C1S F2S 1.349(9) . ?
C1S F1S 1.351(9) . ?
C1S C2S 1.515(12) . ?
C1S I1S 2.161(9) . ?
C2S F4S 1.353(9) . ?
C2S F3S 1.354(9) . ?
C2S I2S 2.159(9) . ?
C1T F1T 1.349(9) . ?
C1T F2T 1.351(9) . ?
C1T C2T 1.515(12) . ?
C1T I1T 2.165(9) . ?
C2T F4T 1.351(9) . ?
C2T F3T 1.351(9) . ?
C2T I2T 2.160(9) . ?
C1T' F1T' 1.348(10) . ?
C1T' F2T' 1.349(10) . ?
C1T' C2T' 1.514(13) . ?
C1T' I1T' 2.157(10) . ?
C2T' F3T' 1.350(10) . ?
C2T' F4T' 1.351(10) . ?
C2T' I2T' 2.157(10) . ?
C1U F1U 1.349(9) . ?
C1U F2U 1.351(9) . ?
C1U C2U 1.516(13) . ?
C1U I1U 2.152(9) . ?
C2U F4U 1.350(10) . ?
C2U F3U 1.352(9) . ?
C2U I2U 2.160(9) . ?
I1U C1U' 2.157(10) . ?
C1U' F1U' 1.349(10) . ?
C1U' F2U' 1.349(10) . ?
C1U' C2U' 1.515(13) . ?
C2U' F4U' 1.350(10) . ?
C2U' F3U' 1.350(10) . ?
C2U' I2U' 2.159(10) . ?
C1V F1V 1.345(9) . ?
C1V F2V 1.348(9) . ?
C1V C2V 1.513(13) . ?
C1V I1V 2.149(9) . ?
C2V F3V 1.349(9) . ?
C2V F4V 1.349(9) . ?
C2V I2V 2.148(9) . ?
I1V C1V' 2.159(10) . ?
C1V' F1V' 1.349(10) . ?
C1V' F2V' 1.350(10) . ?
C1V' C2V' 1.513(13) . ?
C2V' F3V' 1.350(10) . ?
C2V' F4V' 1.351(10) . ?
C2V' I2V' 2.158(10) . ?
C1W F2W 1.345(9) . ?
C1W F1W 1.348(9) . ?
C1W C2W 1.516(12) . ?
C1W I1W 2.154(9) . ?
C2W F3W 1.346(9) . ?
C2W F4W 1.346(9) . ?
C2W I2W 2.152(9) . ?
C1X F2X 1.346(10) . ?
C1X F1X 1.347(10) . ?
C1X C2X 1.517(13) . ?
C1X I1X 2.168(10) . ?
C2X F3X 1.348(10) . ?
C2X F4X 1.350(10) . ?
C2X I2X 2.161(10) . ?
C1X' F2X' 1.348(10) . ?
C1X' F1X' 1.350(10) . ?
C1X' C2X' 1.524(13) . ?
C1X' I1X' 2.158(10) . ?
C2X' F4X' 1.346(10) . ?
C2X' F3X' 1.350(10) . ?
C2X' I2X' 2.166(10) . ?

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
N2A C3A C4A 120.3(11) . . ?
N2A C3A H3A 119.9 . . ?
C4A C3A H3A 119.9 . . ?
C3A C4A C5A 121.9(12) . . ?
C3A C4A H4A 119.0 . . ?
C5A C4A H4A 119.0 . . ?
C4A C5A C6A 115.6(11) . . ?
C4A C5A C8A 122.6(11) . . ?
C6A C5A C8A 121.8(11) . . ?
C7A C6A C5A 122.1(11) . . ?
C7A C6A H6A 118.9 . . ?
C5A C6A H6A 118.9 . . ?
N2A C7A C6A 119.7(11) . . ?
N2A C7A H7A 120.1 . . ?
C6A C7A H7A 120.1 . . ?
C5A C8A H8A1 109.5 . . ?
C5A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C5A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C3A N2A C7A 120.3(11) . . ?
C3A N2A O1A 119.6(10) . . ?
C7A N2A O1A 120.0(10) . . ?
N2B C3B C4B 120.5(11) . . ?
N2B C3B H3B 119.8 . . ?
C4B C3B H3B 119.8 . . ?
C5B C4B C3B 122.1(12) . . ?
C5B C4B H4B 118.9 . . ?
C3B C4B H4B 118.9 . . ?
C4B C5B C6B 115.2(11) . . ?
C4B C5B C8B 122.6(11) . . ?
C6B C5B C8B 122.2(11) . . ?
C7B C6B C5B 122.5(11) . . ?
C7B C6B H6B 118.8 . . ?
C5B C6B H6B 118.8 . . ?
N2B C7B C6B 120.0(11) . . ?
N2B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C5B C8B H8B1 109.5 . . ?
C5B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C5B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C3B N2B C7B 119.7(11) . . ?
C3B N2B O1B 121.1(10) . . ?
C7B N2B O1B 119.2(10) . . ?
N2C C3C C4C 119.9(12) . . ?
N2C C3C H3C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C3C C4C C5C 122.5(12) . . ?
C3C C4C H4C 118.7 . . ?
C5C C4C H4C 118.7 . . ?
C6C C5C C4C 115.0(12) . . ?
C6C C5C C8C 123.3(12) . . ?
C4C C5C C8C 121.7(12) . . ?
C5C C6C C7C 122.6(12) . . ?
C5C C6C H6C 118.7 . . ?
C7C C6C H6C 118.7 . . ?
N2C C7C C6C 119.6(12) . . ?
N2C C7C H7C 120.2 . . ?
C6C C7C H7C 120.2 . . ?
C5C C8C H8C1 109.5 . . ?
C5C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C5C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C3C N2C C7C 120.3(12) . . ?
C3C N2C O1C 120.8(10) . . ?
C7C N2C O1C 118.8(10) . . ?
F2S C1S F1S 108.2(10) . . ?
F2S C1S C2S 109.0(8) . . ?
F1S C1S C2S 108.4(8) . . ?
F2S C1S I1S 110.2(7) . . ?
F1S C1S I1S 108.7(7) . . ?
C2S C1S I1S 112.2(7) . . ?
F4S C2S F3S 109.0(10) . . ?
F4S C2S C1S 107.5(8) . . ?
F3S C2S C1S 108.3(8) . . ?
F4S C2S I2S 109.2(7) . . ?
F3S C2S I2S 109.5(7) . . ?
C1S C2S I2S 113.3(7) . . ?
F1T C1T F2T 107.4(11) . . ?
F1T C1T C2T 108.8(10) . . ?
F2T C1T C2T 109.0(9) . . ?
F1T C1T I1T 108.9(8) . . ?
F2T C1T I1T 109.7(8) . . ?
C2T C1T I1T 112.8(7) . . ?
F4T C2T F3T 107.6(12) . . ?
F4T C2T C1T 109.0(10) . . ?
F3T C2T C1T 108.2(9) . . ?
F4T C2T I2T 109.8(8) . . ?
F3T C2T I2T 108.5(8) . . ?
C1T C2T I2T 113.5(7) . . ?
F1T' C1T' F2T' 108.0(15) . . ?
F1T' C1T' C2T' 108.8(13) . . ?
F2T' C1T' C2T' 108.6(13) . . ?
F1T' C1T' I1T' 109.6(12) . . ?
F2T' C1T' I1T' 109.7(12) . . ?
C2T' C1T' I1T' 112.1(11) . . ?
F3T' C2T' F4T' 108.8(15) . . ?
F3T' C2T' C1T' 108.4(13) . . ?
F4T' C2T' C1T' 108.3(13) . . ?
F3T' C2T' I2T' 109.5(12) . . ?
F4T' C2T' I2T' 109.1(12) . . ?
C1T' C2T' I2T' 112.7(11) . . ?
F1U C1U F2U 107.6(11) . . ?
F1U C1U C2U 108.0(10) . . ?
F2U C1U C2U 108.9(10) . . ?
F1U C1U I1U 109.5(8) . . ?
F2U C1U I1U 110.7(8) . . ?
C2U C1U I1U 112.0(7) . . ?
F4U C2U F3U 108.7(11) . . ?
F4U C2U C1U 108.1(10) . . ?
F3U C2U C1U 108.8(10) . . ?
F4U C2U I2U 110.5(9) . . ?
F3U C2U I2U 109.1(8) . . ?
C1U C2U I2U 111.6(7) . . ?
F1U' C1U' F2U' 108.4(15) . . ?
F1U' C1U' C2U' 108.4(13) . . ?
F2U' C1U' C2U' 108.4(13) . . ?
F1U' C1U' I1U 109.6(12) . . ?
F2U' C1U' I1U 109.4(12) . . ?
C2U' C1U' I1U 112.5(10) . . ?
F4U' C2U' F3U' 108.6(15) . . ?
F4U' C2U' C1U' 108.7(13) . . ?
F3U' C2U' C1U' 108.1(13) . . ?
F4U' C2U' I2U' 108.5(12) . . ?
F3U' C2U' I2U' 110.3(12) . . ?
C1U' C2U' I2U' 112.5(10) . . ?
F1V C1V F2V 108.4(11) . . ?
F1V C1V C2V 108.9(10) . . ?
F2V C1V C2V 108.7(10) . . ?
F1V C1V I1V 110.3(9) . . ?
F2V C1V I1V 109.8(8) . . ?
C2V C1V I1V 110.6(7) . . ?
F3V C2V F4V 108.4(11) . . ?
F3V C2V C1V 108.8(10) . . ?
F4V C2V C1V 108.6(9) . . ?
F3V C2V I2V 109.2(8) . . ?
F4V C2V I2V 108.9(8) . . ?
C1V C2V I2V 112.9(7) . . ?
F1V' C1V' F2V' 108.0(15) . . ?
F1V' C1V' C2V' 109.3(13) . . ?
F2V' C1V' C2V' 108.3(13) . . ?
F1V' C1V' I1V 109.8(12) . . ?
F2V' C1V' I1V 109.1(12) . . ?
C2V' C1V' I1V 112.2(10) . . ?
F3V' C2V' F4V' 108.0(15) . . ?
F3V' C2V' C1V' 108.6(13) . . ?
F4V' C2V' C1V' 108.2(13) . . ?
F3V' C2V' I2V' 109.4(12) . . ?
F4V' C2V' I2V' 109.1(12) . . ?
C1V' C2V' I2V' 113.4(10) . . ?
F2W C1W F1W 108.8(11) . . ?
F2W C1W C2W 107.8(9) . . ?
F1W C1W C2W 108.3(9) . . ?
F2W C1W I1W 110.9(8) . . ?
F1W C1W I1W 110.3(7) . . ?
C2W C1W I1W 110.7(7) . . ?
F3W C2W F4W 108.0(10) . . ?
F3W C2W C1W 107.8(8) . . ?
F4W C2W C1W 108.4(9) . . ?
F3W C2W I2W 110.4(7) . . ?
F4W C2W I2W 109.8(7) . . ?
C1W C2W I2W 112.3(7) . . ?
F2X C1X F1X 110.3(14) . . ?
F2X C1X C2X 107.5(11) . . ?
F1X C1X C2X 108.0(12) . . ?
F2X C1X I1X 109.5(10) . . ?
F1X C1X I1X 109.5(10) . . ?
C2X C1X I1X 112.0(9) . . ?
F3X C2X F4X 110.8(14) . . ?
F3X C2X C1X 107.2(11) . . ?
F4X C2X C1X 107.1(11) . . ?
F3X C2X I2X 108.3(10) . . ?
F4X C2X I2X 109.1(10) . . ?
C1X C2X I2X 114.2(9) . . ?
F2X' C1X' F1X' 111.5(14) . . ?
F2X' C1X' C2X' 106.4(12) . . ?
F1X' C1X' C2X' 105.3(11) . . ?
F2X' C1X' I1X' 109.7(10) . . ?
F1X' C1X' I1X' 110.4(10) . . ?
C2X' C1X' I1X' 113.4(9) . . ?
F4X' C2X' F3X' 110.8(14) . . ?
F4X' C2X' C1X' 107.1(11) . . ?
F3X' C2X' C1X' 106.9(12) . . ?
F4X' C2X' I2X' 110.8(10) . . ?
F3X' C2X' I2X' 109.9(10) . . ?
C1X' C2X' I2X' 111.2(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
N2A C3A C4A C5A 0.1(11) . . . . ?
C3A C4A C5A C6A -0.5(12) . . . . ?
C3A C4A C5A C8A 177.4(12) . . . . ?
C4A C5A C6A C7A 1(2) . . . . ?
C8A C5A C6A C7A -176.5(17) . . . . ?
C5A C6A C7A N2A -2(3) . . . . ?
C4A C3A N2A C7A -0.7(19) . . . . ?
C4A C3A N2A O1A -178.1(10) . . . . ?
C6A C7A N2A C3A 2(2) . . . . ?
C6A C7A N2A O1A 179.1(15) . . . . ?
N2B C3B C4B C5B -0.3(11) . . . . ?
C3B C4B C5B C6B 0.6(14) . . . . ?
C3B C4B C5B C8B -177.6(13) . . . . ?
C4B C5B C6B C7B 0(3) . . . . ?
C8B C5B C6B C7B 178.4(19) . . . . ?
C5B C6B C7B N2B -1(3) . . . . ?
C4B C3B N2B C7B -1(2) . . . . ?
C4B C3B N2B O1B 177.7(11) . . . . ?
C6B C7B N2B C3B 2(3) . . . . ?
C6B C7B N2B O1B -177.0(18) . . . . ?
N2C C3C C4C C5C 0.2(12) . . . . ?
C3C C4C C5C C6C -1.3(15) . . . . ?
C3C C4C C5C C8C 177.8(13) . . . . ?
C4C C5C C6C C7C 0(3) . . . . ?
C8C C5C C6C C7C -179(2) . . . . ?
C5C C6C C7C N2C 2(4) . . . . ?
C4C C3C N2C C7C 2(2) . . . . ?
C4C C3C N2C O1C -175.4(11) . . . . ?
C6C C7C N2C C3C -4(3) . . . . ?
C6C C7C N2C O1C 174.2(19) . . . . ?
F2S C1S C2S F4S 62.7(12) . . . . ?
F1S C1S C2S F4S -179.8(9) . . . . ?
I1S C1S C2S F4S -59.7(9) . . . . ?
F2S C1S C2S F3S -179.7(10) . . . . ?
F1S C1S C2S F3S -62.2(12) . . . . ?
I1S C1S C2S F3S 57.9(10) . . . . ?
F2S C1S C2S I2S -58.0(10) . . . . ?
F1S C1S C2S I2S 59.5(10) . . . . ?
I1S C1S C2S I2S 179.6(5) . . . . ?
F1T C1T C2T F4T 178.9(12) . . . . ?
F2T C1T C2T F4T 62.0(14) . . . . ?
I1T C1T C2T F4T -60.1(11) . . . . ?
F1T C1T C2T F3T -64.4(14) . . . . ?
F2T C1T C2T F3T 178.7(11) . . . . ?
I1T C1T C2T F3T 56.6(11) . . . . ?
F1T C1T C2T I2T 56.1(11) . . . . ?
F2T C1T C2T I2T -60.7(11) . . . . ?
I1T C1T C2T I2T 177.1(6) . . . . ?
F1T' C1T' C2T' F3T' -63(2) . . . . ?
F2T' C1T' C2T' F3T' -180(2) . . . . ?
I1T' C1T' C2T' F3T' 58.7(19) . . . . ?
F1T' C1T' C2T' F4T' 179.4(19) . . . . ?
F2T' C1T' C2T' F4T' 62(2) . . . . ?
I1T' C1T' C2T' F4T' -59.2(18) . . . . ?
F1T' C1T' C2T' I2T' 58.7(18) . . . . ?
F2T' C1T' C2T' I2T' -58.5(19) . . . . ?
I1T' C1T' C2T' I2T' -179.9(14) . . . . ?
F1U C1U C2U F4U 175.6(11) . . . . ?
F2U C1U C2U F4U 59.1(13) . . . . ?
I1U C1U C2U F4U -63.7(11) . . . . ?
F1U C1U C2U F3U -66.5(14) . . . . ?
F2U C1U C2U F3U 177.0(12) . . . . ?
I1U C1U C2U F3U 54.2(12) . . . . ?
F1U C1U C2U I2U 54.0(11) . . . . ?
F2U C1U C2U I2U -62.6(11) . . . . ?
I1U C1U C2U I2U 174.7(7) . . . . ?
F1U' C1U' C2U' F4U' -174(2) . . . . ?
F2U' C1U' C2U' F4U' 69(2) . . . . ?
I1U C1U' C2U' F4U' -52(2) . . . . ?
F1U' C1U' C2U' F3U' -56(2) . . . . ?
F2U' C1U' C2U' F3U' -173(2) . . . . ?
I1U C1U' C2U' F3U' 65(2) . . . . ?
F1U' C1U' C2U' I2U' 66(2) . . . . ?
F2U' C1U' C2U' I2U' -51(2) . . . . ?
I1U C1U' C2U' I2U' -172.5(19) . . . . ?
F1V C1V C2V F3V -61.4(14) . . . . ?
F2V C1V C2V F3V -179.4(12) . . . . ?
I1V C1V C2V F3V 60.0(11) . . . . ?
F1V C1V C2V F4V -179.3(11) . . . . ?
F2V C1V C2V F4V 62.7(13) . . . . ?
I1V C1V C2V F4V -57.9(11) . . . . ?
F1V C1V C2V I2V 59.9(12) . . . . ?
F2V C1V C2V I2V -58.1(11) . . . . ?
I1V C1V C2V I2V -178.7(6) . . . . ?
F1V' C1V' C2V' F3V' -61(2) . . . . ?
F2V' C1V' C2V' F3V' -179(2) . . . . ?
I1V C1V' C2V' F3V' 60.8(19) . . . . ?
F1V' C1V' C2V' F4V' -178(2) . . . . ?
F2V' C1V' C2V' F4V' 64(2) . . . . ?
I1V C1V' C2V' F4V' -56.2(19) . . . . ?
F1V' C1V' C2V' I2V' 60.5(19) . . . . ?
F2V' C1V' C2V' I2V' -57.0(19) . . . . ?
I1V C1V' C2V' I2V' -177.4(16) . . . . ?
F2W C1W C2W F3W 178.4(10) . . . . ?
F1W C1W C2W F3W -64.1(12) . . . . ?
I1W C1W C2W F3W 56.9(10) . . . . ?
F2W C1W C2W F4W 61.7(13) . . . . ?
F1W C1W C2W F4W 179.2(10) . . . . ?
I1W C1W C2W F4W -59.8(10) . . . . ?
F2W C1W C2W I2W -59.8(10) . . . . ?
F1W C1W C2W I2W 57.7(10) . . . . ?
I1W C1W C2W I2W 178.7(5) . . . . ?
F2X C1X C2X F3X -177.4(14) . . . . ?
F1X C1X C2X F3X -58.4(17) . . . . ?
I1X C1X C2X F3X 62.3(13) . . . . ?
F2X C1X C2X F4X 63.6(17) . . . . ?
F1X C1X C2X F4X -177.4(15) . . . . ?
I1X C1X C2X F4X -56.7(14) . . . . ?
F2X C1X C2X I2X -57.3(14) . . . . ?
F1X C1X C2X I2X 61.7(14) . . . . ?
I1X C1X C2X I2X -177.6(9) . . . . ?
F2X' C1X' C2X' F4X' 64.5(17) . . . . ?
F1X' C1X' C2X' F4X' -177.0(14) . . . . ?
I1X' C1X' C2X' F4X' -56.2(14) . . . . ?
F2X' C1X' C2X' F3X' -176.7(15) . . . . ?
F1X' C1X' C2X' F3X' -58.2(16) . . . . ?
I1X' C1X' C2X' F3X' 62.6(14) . . . . ?
F2X' C1X' C2X' I2X' -56.7(14) . . . . ?
F1X' C1X' C2X' I2X' 61.8(13) . . . . ?
I1X' C1X' C2X' I2X' -177.4(9) . . . . ?

_refine_diff_density_max         1.738
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.238



