# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1449562'
_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H33 F6 N2 O4 P'
_chemical_formula_sum            'C27 H33 F6 N2 O4 P'
_chemical_formula_weight         594.52

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.820(6)
_cell_length_b                   11.364(7)
_cell_length_c                   12.581(7)
_cell_angle_alpha                90.262(7)
_cell_angle_beta                 91.648(7)
_cell_angle_gamma                112.836(7)
_cell_volume                     1424.9(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1676
_cell_measurement_theta_min      2.207
_cell_measurement_theta_max      21.497

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.171
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.9504
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10028
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.619
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.007
_diffrn_measured_fraction_theta_full 1.007
_diffrn_reflns_Laue_measured_fraction_max 1.007
_diffrn_reflns_Laue_measured_fraction_full 1.007
_diffrn_reflns_point_group_measured_fraction_max 1.007
_diffrn_reflns_point_group_measured_fraction_full 1.007
_reflns_number_total             5049
_reflns_number_gt                2318
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1260P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5049
_refine_ls_number_parameters     406
_refine_ls_number_restraints     185
_refine_ls_R_factor_all          0.1751
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.2624
_refine_ls_wR_factor_gt          0.2277
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      9.133
_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
C26 C 1.009(2) 0.8184(15) 1.3001(15) 0.094(6) Uani 0.455(15) 1 d D U P A 1
H26A H 1.0962 0.8380 1.3343 0.113 Uiso 0.455(15) 1 calc R U P A 1
H26B H 0.9412 0.7893 1.3536 0.113 Uiso 0.455(15) 1 calc R U P A 1
C27 C 1.004(3) 0.9336(17) 1.246(2) 0.154(8) Uani 0.455(15) 1 d D U P A 1
H27A H 1.0545 0.9484 1.1825 0.231 Uiso 0.455(15) 1 calc R U P A 1
H27B H 1.0424 1.0066 1.2930 0.231 Uiso 0.455(15) 1 calc R U P A 1
H27C H 0.9127 0.9198 1.2283 0.231 Uiso 0.455(15) 1 calc R U P A 1
C22 C 0.714(3) 0.0221(18) 1.0151(18) 0.147(5) Uani 0.455(15) 1 d D U P A 1
H22A H 0.6356 -0.0375 0.9768 0.176 Uiso 0.455(15) 1 calc R U P A 1
H22B H 0.7796 0.0660 0.9627 0.176 Uiso 0.455(15) 1 calc R U P A 1
C23 C 0.767(3) -0.047(2) 1.0776(15) 0.157(7) Uani 0.455(15) 1 d D U P A 1
H23A H 0.8611 0.0008 1.0906 0.235 Uiso 0.455(15) 1 calc R U P A 1
H23B H 0.7539 -0.1263 1.0417 0.235 Uiso 0.455(15) 1 calc R U P A 1
H23C H 0.7224 -0.0653 1.1441 0.235 Uiso 0.455(15) 1 calc R U P A 1
C26' C 0.9711(18) 0.8361(15) 1.2838(17) 0.102(5) Uani 0.545(15) 1 d D U P A 2
H26C H 0.8892 0.8467 1.2626 0.123 Uiso 0.545(15) 1 calc R U P A 2
H26D H 0.9687 0.8187 1.3593 0.123 Uiso 0.545(15) 1 calc R U P A 2
C27' C 1.0862(15) 0.9501(12) 1.2620(18) 0.127(6) Uani 0.545(15) 1 d D U P A 2
H27D H 1.1648 0.9305 1.2612 0.191 Uiso 0.545(15) 1 calc R U P A 2
H27E H 1.0973 1.0135 1.3161 0.191 Uiso 0.545(15) 1 calc R U P A 2
H27F H 1.0730 0.9822 1.1940 0.191 Uiso 0.545(15) 1 calc R U P A 2
C22' C 0.7469(18) 0.0339(14) 1.037(2) 0.150(5) Uani 0.545(15) 1 d D U P A 2
H22C H 0.8032 0.0724 0.9781 0.181 Uiso 0.545(15) 1 calc R U P A 2
H22D H 0.8052 0.0308 1.0964 0.181 Uiso 0.545(15) 1 calc R U P A 2
C23' C 0.6642(19) -0.0880(13) 1.0090(19) 0.170(7) Uani 0.545(15) 1 d D U P A 2
H23D H 0.6436 -0.1400 1.0711 0.255 Uiso 0.545(15) 1 calc R U P A 2
H23E H 0.7080 -0.1218 0.9592 0.255 Uiso 0.545(15) 1 calc R U P A 2
H23F H 0.5827 -0.0879 0.9768 0.255 Uiso 0.545(15) 1 calc R U P A 2
C1 C 0.3688(5) 0.6928(4) 0.4012(3) 0.0473(11) Uani 1 1 d . . . . .
C2 C 0.2724(5) 0.6718(5) 0.3238(4) 0.0605(13) Uani 1 1 d D . . . .
H2 H 0.1902 0.6030 0.3257 0.073 Uiso 1 1 calc R U . . .
C3 C 0.3030(6) 0.7584(6) 0.2419(4) 0.0714(15) Uani 1 1 d . . . . .
H3 H 0.2400 0.7483 0.1870 0.086 Uiso 1 1 calc R U . . .
C4 C 0.4238(6) 0.8578(5) 0.2407(4) 0.0670(14) Uani 1 1 d . . . . .
H4 H 0.4420 0.9140 0.1843 0.080 Uiso 1 1 calc R U . . .
C5 C 0.5189(5) 0.8779(5) 0.3191(4) 0.0541(12) Uani 1 1 d . . . . .
H5 H 0.6012 0.9466 0.3167 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4907(4) 0.7940(4) 0.4026(3) 0.0466(11) Uani 1 1 d . . . . .
C7 C 0.5704(4) 0.7907(4) 0.5000(3) 0.0456(11) Uani 1 1 d . . . . .
C8 C 0.4773(4) 0.6658(4) 0.5487(4) 0.0435(11) Uani 1 1 d . . . . .
C9 C 0.2446(5) 0.5074(4) 0.5138(4) 0.0649(14) Uani 1 1 d . . . . .
H9A H 0.2550 0.4753 0.5825 0.097 Uiso 1 1 calc R U . . .
H9B H 0.2312 0.4424 0.4605 0.097 Uiso 1 1 calc R U . . .
H9C H 0.1683 0.5308 0.5130 0.097 Uiso 1 1 calc R U . . .
C10 C 0.7071(4) 0.7926(5) 0.4689(4) 0.0612(13) Uani 1 1 d . . . . .
H10A H 0.6940 0.7211 0.4225 0.092 Uiso 1 1 calc R U . . .
H10B H 0.7570 0.7873 0.5318 0.092 Uiso 1 1 calc R U . . .
H10C H 0.7558 0.8705 0.4330 0.092 Uiso 1 1 calc R U . . .
C11 C 0.5851(5) 0.9010(4) 0.5744(4) 0.0611(14) Uani 1 1 d . . . . .
H11A H 0.6295 0.9802 0.5389 0.092 Uiso 1 1 calc R U . . .
H11B H 0.6373 0.8980 0.6366 0.092 Uiso 1 1 calc R U . . .
H11C H 0.4979 0.8945 0.5949 0.092 Uiso 1 1 calc R U . . .
C12 C 0.4992(5) 0.6068(4) 0.6431(3) 0.0494(12) Uani 1 1 d . . . . .
H12 H 0.4312 0.5315 0.6638 0.059 Uiso 1 1 calc R U . . .
C13 C 0.6124(5) 0.6538(4) 0.7041(4) 0.0509(12) Uani 1 1 d . . . . .
H13 H 0.6785 0.7294 0.6818 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6429(4) 0.6005(4) 0.7995(3) 0.0447(11) Uani 1 1 d . . . . .
C15 C 0.5620(5) 0.4826(4) 0.8391(4) 0.0540(12) Uani 1 1 d . . . . .
H15 H 0.4812 0.4350 0.8036 0.065 Uiso 1 1 calc R U . . .
C16 C 0.5978(4) 0.4351(4) 0.9284(4) 0.0522(12) Uani 1 1 d . . . . .
H16 H 0.5402 0.3567 0.9534 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7192(4) 0.5014(4) 0.9831(3) 0.0488(11) Uani 1 1 d . . . . .
C18 C 0.8004(5) 0.6206(5) 0.9440(4) 0.0618(14) Uani 1 1 d . . . . .
H18 H 0.8805 0.6694 0.9799 0.074 Uiso 1 1 calc R U . . .
C19 C 0.7631(5) 0.6655(5) 0.8540(4) 0.0611(14) Uani 1 1 d . . . . .
H19 H 0.8209 0.7432 0.8281 0.073 Uiso 1 1 calc R U . . .
C20 C 0.6873(5) 0.3237(5) 1.1058(4) 0.0649(14) Uani 1 1 d . . . . .
H20A H 0.5928 0.2946 1.0856 0.078 Uiso 1 1 calc R U . . .
H20B H 0.6948 0.3181 1.1824 0.078 Uiso 1 1 calc R U . . .
C21 C 0.7473(6) 0.2394(5) 1.0529(4) 0.0646(14) Uani 1 1 d D . . . .
C24 C 0.8807(5) 0.5292(5) 1.1295(4) 0.0615(14) Uani 1 1 d . . . . .
H24A H 0.9491 0.5687 1.0781 0.074 Uiso 1 1 calc R U . . .
H24B H 0.9090 0.4731 1.1727 0.074 Uiso 1 1 calc R U . . .
C25 C 0.8677(5) 0.6296(5) 1.1984(4) 0.0628(14) Uani 1 1 d D . . . .
F1 F 0.8939(6) 0.1987(8) 0.2519(4) 0.208(3) Uani 1 1 d . . . . .
F2 F 0.8529(6) 0.1029(5) 0.4005(8) 0.257(4) Uani 1 1 d . . . . .
F3 F 0.9299(5) 0.2965(6) 0.4790(3) 0.165(2) Uani 1 1 d . . . . .
F4 F 0.9615(5) 0.3787(4) 0.3323(5) 0.174(2) Uani 1 1 d . . . . .
F5 F 1.0508(4) 0.2393(4) 0.3722(4) 0.1307(15) Uani 1 1 d . . . . .
F6 F 0.7629(4) 0.2398(5) 0.3556(4) 0.161(2) Uani 1 1 d . . . . .
N1 N 0.3642(4) 0.6186(3) 0.4916(3) 0.0469(9) Uani 1 1 d . . . . .
N2 N 0.7560(4) 0.4553(4) 1.0744(3) 0.0620(11) Uani 1 1 d . . . . .
O1 O 0.8483(5) 0.2771(4) 1.0061(3) 0.1001(14) Uani 1 1 d . . . . .
O2 O 0.6749(4) 0.1180(4) 1.0689(4) 0.1007(14) Uani 1 1 d D U . . .
O3 O 0.7670(4) 0.6275(4) 1.2353(3) 0.0972(14) Uani 1 1 d . . . . .
O4 O 0.9834(4) 0.7225(4) 1.2188(3) 0.0958(14) Uani 1 1 d D U . . .
P1 P 0.90649(13) 0.23692(14) 0.36725(12) 0.0651(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
C26 O4 1.432(14) . ?
C26 C27 1.495(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C22 C23 1.378(16) . ?
C22 O2 1.481(15) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C26' C27' 1.440(15) . ?
C26' O4 1.575(16) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
C22' C23' 1.364(15) . ?
C22' O2 1.507(13) . ?
C22' H22C 0.9700 . ?
C22' H22D 0.9700 . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C1 C2 1.356(6) . ?
C1 C6 1.372(6) . ?
C1 N1 1.410(5) . ?
C2 C3 1.384(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.356(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.487(6) . ?
C7 C11 1.516(6) . ?
C7 C8 1.529(6) . ?
C7 C10 1.532(6) . ?
C8 N1 1.319(5) . ?
C8 C12 1.425(6) . ?
C9 N1 1.451(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.346(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.434(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(6) . ?
C14 C19 1.381(6) . ?
C15 C16 1.359(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(6) . ?
C16 H16 0.9300 . ?
C17 N2 1.376(6) . ?
C17 C18 1.398(6) . ?
C18 C19 1.358(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N2 1.451(6) . ?
C20 C21 1.512(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O1 1.183(6) . ?
C21 O2 1.315(6) . ?
C24 N2 1.438(6) . ?
C24 C25 1.482(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O3 1.189(6) . ?
C25 O4 1.304(6) . ?
F1 P1 1.500(5) . ?
F2 P1 1.471(5) . ?
F3 P1 1.528(4) . ?
F4 P1 1.555(4) . ?
F5 P1 1.551(4) . ?
F6 P1 1.569(4) . ?

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
O4 C26 C27 106.4(14) . . ?
O4 C26 H26A 110.5 . . ?
C27 C26 H26A 110.5 . . ?
O4 C26 H26B 110.5 . . ?
C27 C26 H26B 110.5 . . ?
H26A C26 H26B 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C22 O2 117.6(16) . . ?
C23 C22 H22A 107.9 . . ?
O2 C22 H22A 107.9 . . ?
C23 C22 H22B 107.9 . . ?
O2 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27' C26' O4 107.7(13) . . ?
C27' C26' H26C 110.2 . . ?
O4 C26' H26C 110.2 . . ?
C27' C26' H26D 110.2 . . ?
O4 C26' H26D 110.2 . . ?
H26C C26' H26D 108.5 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C23' C22' O2 114.4(14) . . ?
C23' C22' H22C 108.7 . . ?
O2 C22' H22C 108.7 . . ?
C23' C22' H22D 108.7 . . ?
O2 C22' H22D 108.7 . . ?
H22C C22' H22D 107.6 . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C2 C1 C6 123.9(4) . . ?
C2 C1 N1 127.7(4) . . ?
C6 C1 N1 108.4(4) . . ?
C1 C2 C3 116.4(5) . . ?
C1 C2 H2 121.8 . . ?
C3 C2 H2 121.8 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 122.2(5) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 118.4(5) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C5 118.4(4) . . ?
C1 C6 C7 110.0(4) . . ?
C5 C6 C7 131.6(4) . . ?
C6 C7 C11 110.4(3) . . ?
C6 C7 C8 100.8(3) . . ?
C11 C7 C8 109.2(4) . . ?
C6 C7 C10 109.7(4) . . ?
C11 C7 C10 111.7(4) . . ?
C8 C7 C10 114.6(3) . . ?
N1 C8 C12 122.3(4) . . ?
N1 C8 C7 109.3(4) . . ?
C12 C8 C7 128.3(4) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C8 123.8(4) . . ?
C13 C12 H12 118.1 . . ?
C8 C12 H12 118.1 . . ?
C12 C13 C14 127.4(4) . . ?
C12 C13 H13 116.3 . . ?
C14 C13 H13 116.3 . . ?
C15 C14 C19 116.6(4) . . ?
C15 C14 C13 124.3(4) . . ?
C19 C14 C13 119.1(4) . . ?
C16 C15 C14 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 121.3(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
N2 C17 C18 120.8(4) . . ?
N2 C17 C16 122.0(4) . . ?
C18 C17 C16 117.1(4) . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 122.7(4) . . ?
C18 C19 H19 118.6 . . ?
C14 C19 H19 118.6 . . ?
N2 C20 C21 110.4(4) . . ?
N2 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
N2 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
O1 C21 O2 124.2(6) . . ?
O1 C21 C20 124.7(5) . . ?
O2 C21 C20 111.0(5) . . ?
N2 C24 C25 111.5(4) . . ?
N2 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
N2 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
O3 C25 O4 122.1(5) . . ?
O3 C25 C24 126.1(5) . . ?
O4 C25 C24 111.8(5) . . ?
C8 N1 C1 111.3(4) . . ?
C8 N1 C9 127.8(4) . . ?
C1 N1 C9 120.9(4) . . ?
C17 N2 C24 119.8(4) . . ?
C17 N2 C20 121.7(4) . . ?
C24 N2 C20 117.3(4) . . ?
C21 O2 C22 117.8(12) . . ?
C21 O2 C22' 111.9(9) . . ?
C25 O4 C26 125.0(10) . . ?
C25 O4 C26' 112.9(7) . . ?
F2 P1 F1 92.0(5) . . ?
F2 P1 F3 96.6(5) . . ?
F1 P1 F3 171.4(4) . . ?
F2 P1 F4 179.3(4) . . ?
F1 P1 F4 88.2(4) . . ?
F3 P1 F4 83.3(3) . . ?
F2 P1 F5 90.2(3) . . ?
F1 P1 F5 89.6(3) . . ?
F3 P1 F5 89.4(3) . . ?
F4 P1 F5 90.4(3) . . ?
F2 P1 F6 92.6(3) . . ?
F1 P1 F6 87.9(3) . . ?
F3 P1 F6 92.6(3) . . ?
F4 P1 F6 86.7(3) . . ?
F5 P1 F6 176.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.0(7) . . . . ?
N1 C1 C2 C3 -178.8(4) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C2 C1 C6 C5 -1.8(7) . . . . ?
N1 C1 C6 C5 178.1(4) . . . . ?
C2 C1 C6 C7 178.2(4) . . . . ?
N1 C1 C6 C7 -1.9(5) . . . . ?
C4 C5 C6 C1 1.3(6) . . . . ?
C4 C5 C6 C7 -178.7(4) . . . . ?
C1 C6 C7 C11 -111.3(4) . . . . ?
C5 C6 C7 C11 68.6(6) . . . . ?
C1 C6 C7 C8 3.9(4) . . . . ?
C5 C6 C7 C8 -176.1(4) . . . . ?
C1 C6 C7 C10 125.1(4) . . . . ?
C5 C6 C7 C10 -54.9(6) . . . . ?
C6 C7 C8 N1 -4.7(4) . . . . ?
C11 C7 C8 N1 111.4(4) . . . . ?
C10 C7 C8 N1 -122.4(4) . . . . ?
C6 C7 C8 C12 178.2(4) . . . . ?
C11 C7 C8 C12 -65.7(5) . . . . ?
C10 C7 C8 C12 60.5(6) . . . . ?
N1 C8 C12 C13 -178.8(4) . . . . ?
C7 C8 C12 C13 -2.0(7) . . . . ?
C8 C12 C13 C14 -179.6(4) . . . . ?
C12 C13 C14 C15 6.2(8) . . . . ?
C12 C13 C14 C19 -177.4(5) . . . . ?
C19 C14 C15 C16 1.5(7) . . . . ?
C13 C14 C15 C16 178.0(4) . . . . ?
C14 C15 C16 C17 -1.5(7) . . . . ?
C15 C16 C17 N2 179.0(4) . . . . ?
C15 C16 C17 C18 1.9(7) . . . . ?
N2 C17 C18 C19 -179.7(5) . . . . ?
C16 C17 C18 C19 -2.6(7) . . . . ?
C17 C18 C19 C14 2.9(8) . . . . ?
C15 C14 C19 C18 -2.3(7) . . . . ?
C13 C14 C19 C18 -178.9(4) . . . . ?
N2 C20 C21 O1 10.7(7) . . . . ?
N2 C20 C21 O2 -171.4(4) . . . . ?
N2 C24 C25 O3 24.8(7) . . . . ?
N2 C24 C25 O4 -157.6(4) . . . . ?
C12 C8 N1 C1 -178.7(4) . . . . ?
C7 C8 N1 C1 3.9(5) . . . . ?
C12 C8 N1 C9 2.6(7) . . . . ?
C7 C8 N1 C9 -174.7(4) . . . . ?
C2 C1 N1 C8 178.5(4) . . . . ?
C6 C1 N1 C8 -1.3(5) . . . . ?
C2 C1 N1 C9 -2.7(7) . . . . ?
C6 C1 N1 C9 177.4(4) . . . . ?
C18 C17 N2 C24 -1.2(7) . . . . ?
C16 C17 N2 C24 -178.3(4) . . . . ?
C18 C17 N2 C20 -168.5(4) . . . . ?
C16 C17 N2 C20 14.5(7) . . . . ?
C25 C24 N2 C17 81.6(6) . . . . ?
C25 C24 N2 C20 -110.7(5) . . . . ?
C21 C20 N2 C17 86.0(5) . . . . ?
C21 C20 N2 C24 -81.5(5) . . . . ?
O1 C21 O2 C22 -6.8(10) . . . . ?
C20 C21 O2 C22 175.3(8) . . . . ?
O1 C21 O2 C22' 9.8(11) . . . . ?
C20 C21 O2 C22' -168.1(9) . . . . ?
C23 C22 O2 C21 110(3) . . . . ?
C23 C22 O2 C22' 38(5) . . . . ?
C23' C22' O2 C21 -153.8(19) . . . . ?
C23' C22' O2 C22 -39(6) . . . . ?
O3 C25 O4 C26 11.9(13) . . . . ?
C24 C25 O4 C26 -165.8(10) . . . . ?
O3 C25 O4 C26' -7.2(12) . . . . ?
C24 C25 O4 C26' 175.1(10) . . . . ?
C27 C26 O4 C25 -99(2) . . . . ?
C27 C26 O4 C26' -40(3) . . . . ?
C27' C26' O4 C25 -155.0(16) . . . . ?
C27' C26' O4 C26 75(4) . . . . ?

_refine_diff_density_max         0.777
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.066

_shelxl_version_number           2013-2

