# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_SC_B1_0027
_database_code_depnum_ccdc_archive 'CCDC 2000466'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2020-05-01 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Dan Whitaker'
_cambridge_user_crsid            djw212
_cambridge_supervisor_name       'Oren Scherman'
_cambridge_supervisor_crsid      oas23
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             PhpyprAm
_cambridge_data_id               SC_B1_0027

_database_code_CSD               ?
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H19 N2 O +, F6 P -'
_chemical_formula_sum            'C17 H19 F6 N2 O P'
_chemical_formula_weight         412.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   25.6008(9)
_cell_length_b                   7.0486(2)
_cell_length_c                   21.7397(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.9510(10)
_cell_angle_gamma                90
_cell_volume                     3556.8(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9816
_cell_measurement_theta_min      4.49
_cell_measurement_theta_max      66.63

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.038
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50740
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.809
_diffrn_reflns_theta_max         66.778
_diffrn_reflns_theta_full        66.778
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6314
_reflns_number_gt                5327
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_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)+(0.0741P)²+5.0790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6314
_refine_ls_number_parameters     495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1554
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.064

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
O1A O 0.43569(9) 0.1436(4) 0.61571(13) 0.0548(6) Uani 1 1 d . . . . .
N1A N 0.15600(9) 0.1454(3) 0.48919(11) 0.0305(5) Uani 1 1 d . . . . .
N2A N 0.36135(11) 0.3320(4) 0.60329(14) 0.0413(6) Uani 1 1 d . . . . .
H2NA H 0.3500(16) 0.440(6) 0.6122(18) 0.056(11) Uiso 1 1 d . . . . .
C1A C 0.14247(12) 0.1499(4) 0.54288(13) 0.0318(6) Uani 1 1 d . . . . .
H1A H 0.172073 0.131714 0.587181 0.038 Uiso 1 1 calc R U . . .
C2A C 0.08750(11) 0.1798(4) 0.53515(13) 0.0302(6) Uani 1 1 d . . . . .
H2A H 0.079507 0.184211 0.574014 0.036 Uiso 1 1 calc R U . . .
C3A C 0.04265(11) 0.2042(4) 0.47059(13) 0.0296(6) Uani 1 1 d . . . . .
C4A C 0.05799(13) 0.1954(5) 0.41609(14) 0.0403(7) Uani 1 1 d . . . . .
H4A H 0.029086 0.209471 0.371136 0.048 Uiso 1 1 calc R U . . .
C5A C 0.11394(13) 0.1667(5) 0.42646(14) 0.0387(7) Uani 1 1 d . . . . .
H5A H 0.123218 0.161811 0.388539 0.046 Uiso 1 1 calc R U . . .
C6A C -0.01719(11) 0.2398(4) 0.46085(14) 0.0316(6) Uani 1 1 d . . . . .
C7A C -0.02922(12) 0.2856(4) 0.51620(15) 0.0372(6) Uani 1 1 d . . . . .
H7A H 0.001309 0.291659 0.560401 0.045 Uiso 1 1 calc R U . . .
C8A C -0.08505(13) 0.3222(4) 0.50724(17) 0.0425(7) Uani 1 1 d . . . . .
H8A H -0.092585 0.352974 0.545267 0.051 Uiso 1 1 calc R U . . .
C9A C -0.12990(13) 0.3141(4) 0.44330(17) 0.0443(8) Uani 1 1 d . . . . .
H9A H -0.168162 0.340555 0.437217 0.053 Uiso 1 1 calc R U . . .
C10A C -0.11881(13) 0.2675(5) 0.38820(17) 0.0472(8) Uani 1 1 d . . . . .
H10A H -0.149681 0.261274 0.344241 0.057 Uiso 1 1 calc R U . . .
C11A C -0.06328(13) 0.2298(5) 0.39639(15) 0.0409(7) Uani 1 1 d . . . . .
H11A H -0.056302 0.196901 0.358139 0.049 Uiso 1 1 calc R U . . .
C12A C 0.21629(11) 0.1107(4) 0.49923(14) 0.0357(6) Uani 1 1 d . . . . .
H12A H 0.218616 0.123404 0.455100 0.043 Uiso 1 1 calc R U . . .
H12B H 0.227174 -0.021014 0.515387 0.043 Uiso 1 1 calc R U . . .
C13A C 0.25901(11) 0.2470(4) 0.54993(14) 0.0333(6) Uani 1 1 d . . . . .
H13A H 0.246908 0.379511 0.536190 0.040 Uiso 1 1 calc R U . . .
H13B H 0.260034 0.226305 0.595473 0.040 Uiso 1 1 calc R U . . .
C14A C 0.31850(13) 0.2132(5) 0.55230(16) 0.0445(7) Uani 1 1 d . . . . .
H14A H 0.329139 0.078123 0.562809 0.053 Uiso 1 1 calc R U . . .
H14B H 0.317715 0.241327 0.507309 0.053 Uiso 1 1 calc R U . . .
C15A C 0.41726(12) 0.2859(4) 0.63182(15) 0.0359(6) Uani 1 1 d . . . . .
C16A C 0.45535(13) 0.4184(5) 0.68521(16) 0.0440(7) Uani 1 1 d . . . . .
H16A H 0.439176 0.529190 0.695081 0.053 Uiso 1 1 calc R U . . .
C17A C 0.51049(14) 0.3861(6) 0.71885(18) 0.0526(8) Uani 1 1 d . . . . .
H17A H 0.527203 0.275850 0.709471 0.063 Uiso 1 1 calc R U . . .
H17B H 0.533865 0.472985 0.752691 0.063 Uiso 1 1 calc R U . . .
O1B O 0.92878(9) 0.7165(3) 0.82148(10) 0.0447(5) Uani 1 1 d . . . . .
N1B N 0.65100(9) 0.7423(3) 0.66822(11) 0.0292(5) Uani 1 1 d . . . . .
N2B N 0.85758(10) 0.9104(4) 0.75382(12) 0.0351(5) Uani 1 1 d . . . . .
H2NB H 0.8490(16) 1.016(6) 0.7294(18) 0.057(11) Uiso 1 1 d . . . . .
C1B C 0.60783(12) 0.7795(5) 0.68568(14) 0.0396(7) Uani 1 1 d . . . . .
H1B H 0.616090 0.799594 0.732083 0.047 Uiso 1 1 calc R U . . .
C2B C 0.55179(12) 0.7893(5) 0.63785(14) 0.0400(7) Uani 1 1 d . . . . .
H2B H 0.522022 0.817994 0.651571 0.048 Uiso 1 1 calc R U . . .
C3B C 0.53803(11) 0.7576(4) 0.56964(13) 0.0278(5) Uani 1 1 d . . . . .
C4B C 0.58406(12) 0.7206(5) 0.55330(15) 0.0400(7) Uani 1 1 d . . . . .
H4B H 0.577090 0.700867 0.507256 0.048 Uiso 1 1 calc R U . . .
C5B C 0.63918(12) 0.7124(5) 0.60265(15) 0.0406(7) Uani 1 1 d . . . . .
H5B H 0.669818 0.684829 0.590301 0.049 Uiso 1 1 calc R U . . .
C6B C 0.47800(11) 0.7594(4) 0.51718(14) 0.0299(6) Uani 1 1 d . . . . .
C7B C 0.43164(12) 0.7582(4) 0.53523(15) 0.0393(7) Uani 1 1 d . . . . .
H7B H 0.438706 0.757364 0.581786 0.047 Uiso 1 1 calc R U . . .
C8B C 0.37535(13) 0.7582(5) 0.48563(17) 0.0452(8) Uani 1 1 d . . . . .
H8B H 0.344192 0.756833 0.498487 0.054 Uiso 1 1 calc R U . . .
C9B C 0.36437(13) 0.7602(4) 0.41779(16) 0.0421(7) Uani 1 1 d . . . . .
H9B H 0.325784 0.760906 0.384053 0.051 Uiso 1 1 calc R U . . .
C10B C 0.40963(13) 0.7611(5) 0.39914(15) 0.0416(7) Uani 1 1 d . . . . .
H10B H 0.402118 0.761755 0.352455 0.050 Uiso 1 1 calc R U . . .
C11B C 0.46603(12) 0.7610(4) 0.44819(14) 0.0362(6) Uani 1 1 d . . . . .
H11B H 0.496873 0.762044 0.434782 0.043 Uiso 1 1 calc R U . . .
C12B C 0.71130(11) 0.7217(4) 0.72117(14) 0.0343(6) Uani 1 1 d . . . . .
H12C H 0.723686 0.588369 0.721804 0.041 Uiso 1 1 calc R U . . .
H12D H 0.712025 0.749941 0.766129 0.041 Uiso 1 1 calc R U . . .
C13B C 0.75377(11) 0.8505(4) 0.70986(13) 0.0319(6) Uani 1 1 d . . . . .
H13C H 0.742752 0.984958 0.710404 0.038 Uiso 1 1 calc R U . . .
H13D H 0.754034 0.823353 0.665313 0.038 Uiso 1 1 calc R U . . .
C14B C 0.81334(11) 0.8138(4) 0.76688(14) 0.0362(6) Uani 1 1 d . . . . .
H14C H 0.814182 0.858813 0.810426 0.043 Uiso 1 1 calc R U . . .
H14D H 0.821150 0.675708 0.770843 0.043 Uiso 1 1 calc R U . . .
C15B C 0.91286(11) 0.8524(4) 0.78278(13) 0.0332(6) Uani 1 1 d . . . . .
C16B C 0.95270(12) 0.9643(5) 0.76329(15) 0.0415(7) Uani 1 1 d . . . . .
H16B H 0.937880 1.067258 0.732608 0.050 Uiso 1 1 calc R U . . .
C17B C 1.00781(13) 0.9245(6) 0.78733(18) 0.0521(8) Uani 1 1 d . . . . .
H17C H 1.023190 0.821922 0.818059 0.062 Uiso 1 1 calc R U . . .
H17D H 1.032343 0.998384 0.774027 0.062 Uiso 1 1 calc R U . . .
P1 P 0.19301(3) 0.63710(11) 0.37623(4) 0.0365(2) Uani 1 1 d . . . . .
F11 F 0.1918(2) 0.6647(5) 0.30480(15) 0.1517(18) Uani 1 1 d . . . . .
F12 F 0.15199(12) 0.4640(4) 0.3504(2) 0.1214(13) Uani 1 1 d . . . . .
F13 F 0.14177(10) 0.7822(4) 0.36119(17) 0.0992(10) Uani 1 1 d . . . . .
F14 F 0.23340(11) 0.8160(4) 0.39874(18) 0.1033(11) Uani 1 1 d . . . . .
F15 F 0.24499(10) 0.4972(4) 0.39429(17) 0.0949(9) Uani 1 1 d . . . . .
F16 F 0.19508(18) 0.6133(5) 0.44785(15) 0.1322(15) Uani 1 1 d . . . . .
P2 P 0.69437(3) 0.26272(10) 0.81688(4) 0.0333(2) Uani 1 1 d . . . . .
F21 F 0.68579(14) 0.2457(3) 0.88445(12) 0.0840(8) Uani 1 1 d . . . . .
F22 F 0.74889(8) 0.3955(3) 0.85286(10) 0.0583(5) Uani 1 1 d . . . . .
F23 F 0.73393(9) 0.0779(3) 0.83831(10) 0.0618(6) Uani 1 1 d . . . . .
F24 F 0.63986(9) 0.1291(3) 0.77923(12) 0.0727(7) Uani 1 1 d . . . . .
F25 F 0.65484(8) 0.4465(3) 0.79532(11) 0.0611(6) Uani 1 1 d . . . . .
F26 F 0.70254(10) 0.2743(3) 0.74873(10) 0.0596(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C15A 1.221(4) . ?
N1A C5A 1.343(3) . ?
N1A C1A 1.351(3) . ?
N1A C12A 1.485(3) . ?
N2A C15A 1.338(4) . ?
N2A C14A 1.452(4) . ?
N2A H2NA 0.87(4) . ?
C1A C2A 1.361(4) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.399(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.398(4) . ?
C3A C6A 1.477(4) . ?
C4A C5A 1.368(4) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C6A C7A 1.400(4) . ?
C6A C11A 1.402(4) . ?
C7A C8A 1.383(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.381(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.382(5) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.382(4) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.522(4) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.521(4) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.488(4) . ?
C16A C17A 1.307(4) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C17A H17B 0.9500 . ?
O1B C15B 1.226(3) . ?
N1B C1B 1.337(4) . ?
N1B C5B 1.343(4) . ?
N1B C12B 1.493(3) . ?
N2B C15B 1.347(4) . ?
N2B C14B 1.449(4) . ?
N2B H2NB 0.89(4) . ?
C1B C2B 1.373(4) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.390(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.391(4) . ?
C3B C6B 1.478(4) . ?
C4B C5B 1.367(4) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.399(4) . ?
C6B C11B 1.398(4) . ?
C7B C8B 1.389(4) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.380(5) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.380(5) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.387(4) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C12B C13B 1.514(4) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.528(4) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.485(4) . ?
C16B C17B 1.311(4) . ?
C16B H16B 0.9500 . ?
C17B H17C 0.9500 . ?
C17B H17D 0.9500 . ?
P1 F16 1.545(3) . ?
P1 F11 1.552(3) . ?
P1 F12 1.552(3) . ?
P1 F15 1.568(2) . ?
P1 F14 1.572(2) . ?
P1 F13 1.585(2) . ?
P2 F21 1.579(2) . ?
P2 F26 1.583(2) . ?
P2 F22 1.5861(18) . ?
P2 F25 1.588(2) . ?
P2 F24 1.594(2) . ?
P2 F23 1.594(2) . ?

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
C5A N1A C1A 119.1(2) . . ?
C5A N1A C12A 120.4(2) . . ?
C1A N1A C12A 120.4(2) . . ?
C15A N2A C14A 122.0(3) . . ?
C15A N2A H2NA 120(3) . . ?
C14A N2A H2NA 118(2) . . ?
N1A C1A C2A 121.7(2) . . ?
N1A C1A H1A 119.1 . . ?
C2A C1A H1A 119.1 . . ?
C1A C2A C3A 120.7(3) . . ?
C1A C2A H2A 119.6 . . ?
C3A C2A H2A 119.6 . . ?
C4A C3A C2A 116.1(3) . . ?
C4A C3A C6A 122.1(2) . . ?
C2A C3A C6A 121.8(2) . . ?
C5A C4A C3A 121.1(3) . . ?
C5A C4A H4A 119.5 . . ?
C3A C4A H4A 119.5 . . ?
N1A C5A C4A 121.3(3) . . ?
N1A C5A H5A 119.4 . . ?
C4A C5A H5A 119.4 . . ?
C7A C6A C11A 118.2(3) . . ?
C7A C6A C3A 120.5(2) . . ?
C11A C6A C3A 121.3(3) . . ?
C8A C7A C6A 120.7(3) . . ?
C8A C7A H7A 119.6 . . ?
C6A C7A H7A 119.6 . . ?
C9A C8A C7A 120.3(3) . . ?
C9A C8A H8A 119.8 . . ?
C7A C8A H8A 119.8 . . ?
C8A C9A C10A 119.6(3) . . ?
C8A C9A H9A 120.2 . . ?
C10A C9A H9A 120.2 . . ?
C11A C10A C9A 120.7(3) . . ?
C11A C10A H10A 119.7 . . ?
C9A C10A H10A 119.7 . . ?
C10A C11A C6A 120.4(3) . . ?
C10A C11A H11A 119.8 . . ?
C6A C11A H11A 119.8 . . ?
N1A C12A C13A 112.8(2) . . ?
N1A C12A H12A 109.0 . . ?
C13A C12A H12A 109.0 . . ?
N1A C12A H12B 109.0 . . ?
C13A C12A H12B 109.0 . . ?
H12A C12A H12B 107.8 . . ?
C14A C13A C12A 109.2(2) . . ?
C14A C13A H13A 109.8 . . ?
C12A C13A H13A 109.8 . . ?
C14A C13A H13B 109.8 . . ?
C12A C13A H13B 109.8 . . ?
H13A C13A H13B 108.3 . . ?
N2A C14A C13A 111.0(3) . . ?
N2A C14A H14A 109.4 . . ?
C13A C14A H14A 109.4 . . ?
N2A C14A H14B 109.4 . . ?
C13A C14A H14B 109.4 . . ?
H14A C14A H14B 108.0 . . ?
O1A C15A N2A 122.3(3) . . ?
O1A C15A C16A 122.3(3) . . ?
N2A C15A C16A 115.5(3) . . ?
C17A C16A C15A 121.7(3) . . ?
C17A C16A H16A 119.2 . . ?
C15A C16A H16A 119.2 . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A H17B 120.0 . . ?
H17A C17A H17B 120.0 . . ?
C1B N1B C5B 119.3(2) . . ?
C1B N1B C12B 120.7(2) . . ?
C5B N1B C12B 120.0(2) . . ?
C15B N2B C14B 121.3(2) . . ?
C15B N2B H2NB 119(2) . . ?
C14B N2B H2NB 120(2) . . ?
N1B C1B C2B 121.3(3) . . ?
N1B C1B H1B 119.3 . . ?
C2B C1B H1B 119.3 . . ?
C1B C2B C3B 120.9(3) . . ?
C1B C2B H2B 119.6 . . ?
C3B C2B H2B 119.6 . . ?
C2B C3B C4B 116.2(2) . . ?
C2B C3B C6B 122.3(2) . . ?
C4B C3B C6B 121.4(2) . . ?
C5B C4B C3B 120.8(3) . . ?
C5B C4B H4B 119.6 . . ?
C3B C4B H4B 119.6 . . ?
N1B C5B C4B 121.5(3) . . ?
N1B C5B H5B 119.3 . . ?
C4B C5B H5B 119.3 . . ?
C7B C6B C11B 118.2(2) . . ?
C7B C6B C3B 120.8(3) . . ?
C11B C6B C3B 120.9(2) . . ?
C8B C7B C6B 120.5(3) . . ?
C8B C7B H7B 119.7 . . ?
C6B C7B H7B 119.7 . . ?
C9B C8B C7B 120.4(3) . . ?
C9B C8B H8B 119.8 . . ?
C7B C8B H8B 119.8 . . ?
C10B C9B C8B 119.8(3) . . ?
C10B C9B H9B 120.1 . . ?
C8B C9B H9B 120.1 . . ?
C9B C10B C11B 120.3(3) . . ?
C9B C10B H10B 119.8 . . ?
C11B C10B H10B 119.8 . . ?
C10B C11B C6B 120.7(3) . . ?
C10B C11B H11B 119.6 . . ?
C6B C11B H11B 119.6 . . ?
N1B C12B C13B 113.3(2) . . ?
N1B C12B H12C 108.9 . . ?
C13B C12B H12C 108.9 . . ?
N1B C12B H12D 108.9 . . ?
C13B C12B H12D 108.9 . . ?
H12C C12B H12D 107.7 . . ?
C12B C13B C14B 107.8(2) . . ?
C12B C13B H13C 110.1 . . ?
C14B C13B H13C 110.1 . . ?
C12B C13B H13D 110.1 . . ?
C14B C13B H13D 110.1 . . ?
H13C C13B H13D 108.5 . . ?
N2B C14B C13B 110.9(2) . . ?
N2B C14B H14C 109.5 . . ?
C13B C14B H14C 109.5 . . ?
N2B C14B H14D 109.5 . . ?
C13B C14B H14D 109.5 . . ?
H14C C14B H14D 108.0 . . ?
O1B C15B N2B 122.5(3) . . ?
O1B C15B C16B 122.8(3) . . ?
N2B C15B C16B 114.7(3) . . ?
C17B C16B C15B 121.7(3) . . ?
C17B C16B H16B 119.1 . . ?
C15B C16B H16B 119.1 . . ?
C16B C17B H17C 120.0 . . ?
C16B C17B H17D 120.0 . . ?
H17C C17B H17D 120.0 . . ?
F16 P1 F11 178.8(2) . . ?
F16 P1 F12 90.5(2) . . ?
F11 P1 F12 90.7(2) . . ?
F16 P1 F15 90.85(17) . . ?
F11 P1 F15 89.2(2) . . ?
F12 P1 F15 88.24(16) . . ?
F16 P1 F14 92.0(2) . . ?
F11 P1 F14 86.8(2) . . ?
F12 P1 F14 177.2(2) . . ?
F15 P1 F14 92.82(15) . . ?
F16 P1 F13 87.21(17) . . ?
F11 P1 F13 92.7(2) . . ?
F12 P1 F13 93.32(16) . . ?
F15 P1 F13 177.52(18) . . ?
F14 P1 F13 85.71(15) . . ?
F21 P2 F26 178.55(13) . . ?
F21 P2 F22 91.43(14) . . ?
F26 P2 F22 89.70(12) . . ?
F21 P2 F25 90.87(13) . . ?
F26 P2 F25 90.06(12) . . ?
F22 P2 F25 89.00(11) . . ?
F21 P2 F24 89.86(15) . . ?
F26 P2 F24 89.01(12) . . ?
F22 P2 F24 178.70(13) . . ?
F25 P2 F24 91.14(12) . . ?
F21 P2 F23 89.23(13) . . ?
F26 P2 F23 89.84(12) . . ?
F22 P2 F23 91.12(11) . . ?
F25 P2 F23 179.84(16) . . ?
F24 P2 F23 88.73(12) . . ?

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
C5A N1A C1A C2A -1.5(4) . . . . ?
C12A N1A C1A C2A -179.4(3) . . . . ?
N1A C1A C2A C3A 1.0(4) . . . . ?
C1A C2A C3A C4A 0.1(4) . . . . ?
C1A C2A C3A C6A -179.1(3) . . . . ?
C2A C3A C4A C5A -0.8(4) . . . . ?
C6A C3A C4A C5A 178.4(3) . . . . ?
C1A N1A C5A C4A 0.9(4) . . . . ?
C12A N1A C5A C4A 178.8(3) . . . . ?
C3A C4A C5A N1A 0.2(5) . . . . ?
C4A C3A C6A C7A -167.1(3) . . . . ?
C2A C3A C6A C7A 12.1(4) . . . . ?
C4A C3A C6A C11A 12.6(4) . . . . ?
C2A C3A C6A C11A -168.3(3) . . . . ?
C11A C6A C7A C8A -0.7(4) . . . . ?
C3A C6A C7A C8A 178.9(3) . . . . ?
C6A C7A C8A C9A -0.1(5) . . . . ?
C7A C8A C9A C10A 0.6(5) . . . . ?
C8A C9A C10A C11A -0.3(5) . . . . ?
C9A C10A C11A C6A -0.5(5) . . . . ?
C7A C6A C11A C10A 1.0(4) . . . . ?
C3A C6A C11A C10A -178.6(3) . . . . ?
C5A N1A C12A C13A 128.3(3) . . . . ?
C1A N1A C12A C13A -53.9(3) . . . . ?
N1A C12A C13A C14A -174.9(2) . . . . ?
C15A N2A C14A C13A 156.1(3) . . . . ?
C12A C13A C14A N2A -176.3(3) . . . . ?
C14A N2A C15A O1A 1.5(5) . . . . ?
C14A N2A C15A C16A -177.6(3) . . . . ?
O1A C15A C16A C17A -1.8(5) . . . . ?
N2A C15A C16A C17A 177.4(3) . . . . ?
C5B N1B C1B C2B -0.6(5) . . . . ?
C12B N1B C1B C2B -176.6(3) . . . . ?
N1B C1B C2B C3B 1.0(5) . . . . ?
C1B C2B C3B C4B -1.4(5) . . . . ?
C1B C2B C3B C6B 177.5(3) . . . . ?
C2B C3B C4B C5B 1.4(5) . . . . ?
C6B C3B C4B C5B -177.5(3) . . . . ?
C1B N1B C5B C4B 0.6(5) . . . . ?
C12B N1B C5B C4B 176.6(3) . . . . ?
C3B C4B C5B N1B -1.0(5) . . . . ?
C2B C3B C6B C7B -11.9(4) . . . . ?
C4B C3B C6B C7B 166.9(3) . . . . ?
C2B C3B C6B C11B 168.5(3) . . . . ?
C4B C3B C6B C11B -12.6(4) . . . . ?
C11B C6B C7B C8B 0.1(4) . . . . ?
C3B C6B C7B C8B -179.4(3) . . . . ?
C6B C7B C8B C9B -0.3(5) . . . . ?
C7B C8B C9B C10B 0.4(5) . . . . ?
C8B C9B C10B C11B -0.3(5) . . . . ?
C9B C10B C11B C6B 0.2(5) . . . . ?
C7B C6B C11B C10B -0.1(4) . . . . ?
C3B C6B C11B C10B 179.5(3) . . . . ?
C1B N1B C12B C13B -125.9(3) . . . . ?
C5B N1B C12B C13B 58.1(4) . . . . ?
N1B C12B C13B C14B -179.5(2) . . . . ?
C15B N2B C14B C13B -157.5(3) . . . . ?
C12B C13B C14B N2B 171.2(2) . . . . ?
C14B N2B C15B O1B -0.1(4) . . . . ?
C14B N2B C15B C16B 179.0(3) . . . . ?
O1B C15B C16B C17B -0.8(5) . . . . ?
N2B C15B C16B C17B -179.9(3) . . . . ?

