# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_C
_database_code_depnum_ccdc_archive 'CCDC 1909312'
loop_
_audit_author_name
_audit_author_address
'Qiong-Yu Yang'
;Beijing Normal University
China
;
_audit_update_record             
;
2019-04-10 deposited with the CCDC.	2020-01-31 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RINTA01_I                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Weak diffraction and possible twin of the crystal sample cause the alert.
;
_vrf_PLAT020_I                   
;
PROBLEM: The value of Rint is greater than 0.12 ......... 0.557 Report
RESPONSE: Weak diffraction and possible twin of the crystal sample cause the alert.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 F12 N10 P2'
_chemical_formula_weight         816.55

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'
F F 0.0727 0.0534 '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'
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                   11.094(2)
_cell_length_b                   9.7187(19)
_cell_length_c                   14.962(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.144(17)
_cell_angle_gamma                90
_cell_volume                     1596.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    2524
_cell_measurement_theta_min      4.025
_cell_measurement_theta_max      62.435

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.277
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.03143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_reflns_number            7724
_diffrn_reflns_av_unetI/netI     0.3668
_diffrn_reflns_av_R_equivalents  0.5567
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.025
_diffrn_reflns_theta_max         62.435
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.874
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.874
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.874
_reflns_number_total             2524
_reflns_number_gt                1403
_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    'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component perfect 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)+(0.0300P)²+8.0000P] 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         2524
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2733
_refine_ls_R_factor_gt           0.1016
_refine_ls_wR_factor_ref         0.2448
_refine_ls_wR_factor_gt          0.2016
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.3412(2) 0.0268(2) 0.32807(14) 0.0465(6) Uani 1 1 d . . . . .
C1 C -0.2520(8) 1.0618(9) 0.4070(5) 0.052(2) Uani 1 1 d . . . . .
H1A H -0.3287 1.0339 0.4181 0.062 Uiso 1 1 calc R U . . .
C2 C -0.2158(8) 1.1902(9) 0.3906(6) 0.055(2) Uani 1 1 d . . . . .
H2A H -0.2661 1.2670 0.3877 0.066 Uiso 1 1 calc R U . . .
C3 C -0.0579(8) 1.0676(8) 0.3865(5) 0.0472(19) Uani 1 1 d . . . . .
H3A H 0.0210 1.0396 0.3812 0.057 Uiso 1 1 calc R U . . .
C4 C -0.1433(8) 0.8347(8) 0.4110(5) 0.046(2) Uani 1 1 d . . . . .
C5 C -0.2356(8) 0.7608(9) 0.4431(6) 0.052(2) Uani 1 1 d . . . . .
H5A H -0.3026 0.8046 0.4613 0.063 Uiso 1 1 calc R U . . .
C6 C -0.2232(8) 0.6201(8) 0.4468(6) 0.051(2) Uani 1 1 d . . . . .
H6A H -0.2825 0.5670 0.4684 0.061 Uiso 1 1 calc R U . . .
C7 C -0.1244(7) 0.5569(8) 0.4189(5) 0.050(2) Uani 1 1 d . . . . .
H7A H -0.1148 0.4619 0.4216 0.059 Uiso 1 1 calc R U . . .
C8 C -0.0413(7) 0.6397(8) 0.3870(5) 0.0412(18) Uani 1 1 d . . . . .
C9 C 0.0825(8) 0.4449(8) 0.3324(5) 0.047(2) Uani 1 1 d . . . . .
H9A H 0.0254 0.3745 0.3294 0.057 Uiso 1 1 calc R U . . .
C10 C 0.1659(7) 0.6500(8) 0.3505(5) 0.0430(19) Uani 1 1 d . . . . .
H10A H 0.1780 0.7434 0.3619 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1953(7) 0.4343(8) 0.3148(5) 0.0428(18) Uani 1 1 d . . . . .
H11A H 0.2329 0.3546 0.2982 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3763(6) 0.5917(8) 0.3257(5) 0.0412(18) Uani 1 1 d . . . . .
H12A H 0.3886 0.6895 0.3174 0.049 Uiso 1 1 calc R U . . .
H12B H 0.4058 0.5427 0.2767 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4454(7) 0.5454(7) 0.4155(5) 0.0394(17) Uani 1 1 d . . . . .
C14 C 0.4891(7) 0.4129(7) 0.4275(5) 0.0422(18) Uani 1 1 d . . . . .
H14A H 0.4837 0.3541 0.3781 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4601(7) 0.6339(7) 0.4901(5) 0.0435(19) Uani 1 1 d . . . . .
H15A H 0.4350 0.7251 0.4832 0.052 Uiso 1 1 calc R U . . .
N1 N -0.0945(6) 1.1940(7) 0.3785(5) 0.0507(17) Uani 1 1 d . . . . .
N2 N -0.1491(6) 0.9790(6) 0.4038(4) 0.0463(16) Uani 1 1 d . . . . .
N3 N -0.0463(5) 0.7756(6) 0.3828(4) 0.0401(15) Uani 1 1 d . . . . .
N4 N 0.0647(6) 0.5806(6) 0.3561(4) 0.0402(15) Uani 1 1 d . . . . .
N5 N 0.2471(6) 0.5632(6) 0.3257(4) 0.0413(15) Uani 1 1 d . . . . .
F1 F 0.4644(11) -0.0676(13) 0.3216(7) 0.038(3) Uani 0.5 1 d . . P A 1
F1A F 0.392(5) 0.132(4) 0.408(4) 0.080(4) Uani 0.25 1 d . . P B 2
F1B F 0.453(3) 0.085(3) 0.379(2) 0.080(4) Uani 0.25 1 d . . P B 3
F2 F 0.4199(11) 0.1029(14) 0.4124(12) 0.050(4) Uani 0.5 1 d . . P B 1
F2A F 0.257(4) 0.129(3) 0.378(2) 0.080(4) Uani 0.25 1 d . . P B 2
F2B F 0.216(4) 0.107(4) 0.304(2) 0.080(4) Uani 0.25 1 d . . P B 3
F3 F 0.2234(11) 0.1122(14) 0.3391(7) 0.049(4) Uani 0.5 1 d . . P B 1
F3A F 0.214(3) -0.025(3) 0.2706(19) 0.080(4) Uani 0.25 1 d . . P C 2
F3B F 0.279(6) -0.043(4) 0.241(4) 0.080(4) Uani 0.25 1 d . . P B 3
F4 F 0.274(2) -0.0748(13) 0.2514(9) 0.054(4) Uani 0.5 1 d . . P B 1
F4A F 0.413(3) -0.068(2) 0.2754(18) 0.080(4) Uani 0.25 1 d . . P B 2
F4B F 0.462(4) -0.048(4) 0.348(3) 0.080(4) Uani 0.25 1 d . . P B 3
F5 F 0.3053(5) -0.0835(5) 0.3990(3) 0.0667(15) Uani 1 1 d . . . . .
F6 F 0.3775(6) 0.1359(5) 0.2579(4) 0.0873(19) 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
P1 F1B 1.48(3) . ?
P1 F4A 1.51(3) . ?
P1 F4B 1.52(5) . ?
P1 F3B 1.54(5) . ?
P1 F3 1.576(12) . ?
P1 F6 1.583(6) . ?
P1 F2B 1.59(5) . ?
P1 F5 1.598(5) . ?
P1 F2 1.609(14) . ?
P1 F1A 1.61(5) . ?
P1 F4 1.612(14) . ?
P1 F2A 1.62(4) . ?
C1 C2 1.343(12) . ?
C1 N2 1.403(10) . ?
C1 H1A 0.9300 . ?
C2 N1 1.383(11) . ?
C2 H2A 0.9300 . ?
C3 N1 1.294(10) . ?
C3 N2 1.381(10) . ?
C3 H3A 0.9300 . ?
C4 N3 1.339(10) . ?
C4 C5 1.391(12) . ?
C4 N2 1.407(10) . ?
C5 C6 1.375(11) . ?
C5 H5A 0.9300 . ?
C6 C7 1.371(12) . ?
C6 H6A 0.9300 . ?
C7 C8 1.361(11) . ?
C7 H7A 0.9300 . ?
C8 N3 1.322(9) . ?
C8 N4 1.442(10) . ?
C9 C11 1.319(11) . ?
C9 N4 1.387(9) . ?
C9 H9A 0.9300 . ?
C10 N4 1.322(9) . ?
C10 N5 1.325(10) . ?
C10 H10A 0.9300 . ?
C11 N5 1.379(9) . ?
C11 H11A 0.9300 . ?
C12 N5 1.460(9) . ?
C12 C13 1.517(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.380(10) . ?
C13 C15 1.400(11) . ?
C14 C15 1.359(10) 3_666 ?
C14 H14A 0.9300 . ?
C15 C14 1.359(10) 3_666 ?
C15 H15A 0.9300 . ?
F1A F2A 1.49(6) . ?
F1B F4B 1.39(5) . ?

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
F1B P1 F4B 55.2(18) . . ?
F1B P1 F3B 148(3) . . ?
F4B P1 F3B 103(3) . . ?
F1B P1 F6 79.2(11) . . ?
F4A P1 F6 82.1(9) . . ?
F4B P1 F6 98.7(15) . . ?
F3B P1 F6 82.0(16) . . ?
F3 P1 F6 90.6(5) . . ?
F1B P1 F2B 125.1(19) . . ?
F4B P1 F2B 178.3(18) . . ?
F3B P1 F2B 76(3) . . ?
F6 P1 F2B 79.8(14) . . ?
F1B P1 F5 100.6(11) . . ?
F4A P1 F5 97.7(9) . . ?
F4B P1 F5 81.0(15) . . ?
F3B P1 F5 98.1(16) . . ?
F3 P1 F5 89.7(5) . . ?
F6 P1 F5 179.7(4) . . ?
F2B P1 F5 100.5(14) . . ?
F3 P1 F2 92.4(6) . . ?
F6 P1 F2 93.0(7) . . ?
F5 P1 F2 86.9(7) . . ?
F4A P1 F1A 128(2) . . ?
F6 P1 F1A 88.2(18) . . ?
F5 P1 F1A 91.7(18) . . ?
F3 P1 F4 95.4(9) . . ?
F6 P1 F4 94.1(5) . . ?
F5 P1 F4 86.0(5) . . ?
F2 P1 F4 169.4(8) . . ?
F4A P1 F2A 175.9(16) . . ?
F6 P1 F2A 96.4(11) . . ?
F5 P1 F2A 83.8(11) . . ?
F1A P1 F2A 55.1(19) . . ?
C2 C1 N2 105.1(8) . . ?
C2 C1 H1A 127.4 . . ?
N2 C1 H1A 127.4 . . ?
C1 C2 N1 111.7(8) . . ?
C1 C2 H2A 124.1 . . ?
N1 C2 H2A 124.1 . . ?
N1 C3 N2 112.3(8) . . ?
N1 C3 H3A 123.8 . . ?
N2 C3 H3A 123.8 . . ?
N3 C4 C5 123.4(8) . . ?
N3 C4 N2 115.7(7) . . ?
C5 C4 N2 120.8(8) . . ?
C6 C5 C4 116.9(9) . . ?
C6 C5 H5A 121.5 . . ?
C4 C5 H5A 121.5 . . ?
C7 C6 C5 120.8(9) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C8 C7 C6 116.9(8) . . ?
C8 C7 H7A 121.5 . . ?
C6 C7 H7A 121.5 . . ?
N3 C8 C7 125.5(8) . . ?
N3 C8 N4 114.4(7) . . ?
C7 C8 N4 120.0(7) . . ?
C11 C9 N4 107.4(7) . . ?
C11 C9 H9A 126.3 . . ?
N4 C9 H9A 126.3 . . ?
N4 C10 N5 108.1(7) . . ?
N4 C10 H10A 126.0 . . ?
N5 C10 H10A 126.0 . . ?
C9 C11 N5 107.3(7) . . ?
C9 C11 H11A 126.4 . . ?
N5 C11 H11A 126.4 . . ?
N5 C12 C13 108.5(6) . . ?
N5 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
N5 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C14 C13 C15 118.0(7) . . ?
C14 C13 C12 121.1(7) . . ?
C15 C13 C12 120.7(7) . . ?
C15 C14 C13 121.6(7) 3_666 . ?
C15 C14 H14A 119.2 3_666 . ?
C13 C14 H14A 119.2 . . ?
C14 C15 C13 120.3(7) 3_666 . ?
C14 C15 H15A 119.9 3_666 . ?
C13 C15 H15A 119.9 . . ?
C3 N1 C2 105.1(7) . . ?
C3 N2 C1 105.7(7) . . ?
C3 N2 C4 127.5(7) . . ?
C1 N2 C4 126.7(7) . . ?
C8 N3 C4 116.4(7) . . ?
C10 N4 C9 108.4(7) . . ?
C10 N4 C8 123.7(7) . . ?
C9 N4 C8 127.8(7) . . ?
C10 N5 C11 108.8(6) . . ?
C10 N5 C12 125.8(6) . . ?
C11 N5 C12 124.5(6) . . ?
F2A F1A P1 63(3) . . ?
F4B F1B P1 64(2) . . ?
F1A F2A P1 62(2) . . ?
F1B F4B P1 61(2) . . ?

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
N2 C1 C2 N1 -1.0(10) . . . . ?
N3 C4 C5 C6 1.1(12) . . . . ?
N2 C4 C5 C6 179.2(7) . . . . ?
C4 C5 C6 C7 -0.7(13) . . . . ?
C5 C6 C7 C8 -0.6(12) . . . . ?
C6 C7 C8 N3 1.8(12) . . . . ?
C6 C7 C8 N4 -179.7(7) . . . . ?
N4 C9 C11 N5 -1.2(8) . . . . ?
N5 C12 C13 C14 89.0(9) . . . . ?
N5 C12 C13 C15 -87.1(8) . . . . ?
C15 C13 C14 C15 3.1(13) . . . 3_666 ?
C12 C13 C14 C15 -173.1(7) . . . 3_666 ?
C14 C13 C15 C14 -3.1(13) . . . 3_666 ?
C12 C13 C15 C14 173.1(7) . . . 3_666 ?
N2 C3 N1 C2 -0.2(9) . . . . ?
C1 C2 N1 C3 0.8(10) . . . . ?
N1 C3 N2 C1 -0.3(9) . . . . ?
N1 C3 N2 C4 175.9(7) . . . . ?
C2 C1 N2 C3 0.8(9) . . . . ?
C2 C1 N2 C4 -175.5(8) . . . . ?
N3 C4 N2 C3 -12.4(11) . . . . ?
C5 C4 N2 C3 169.4(8) . . . . ?
N3 C4 N2 C1 163.1(7) . . . . ?
C5 C4 N2 C1 -15.1(12) . . . . ?
C7 C8 N3 C4 -1.4(12) . . . . ?
N4 C8 N3 C4 -180.0(6) . . . . ?
C5 C4 N3 C8 -0.1(11) . . . . ?
N2 C4 N3 C8 -178.3(6) . . . . ?
N5 C10 N4 C9 -1.0(8) . . . . ?
N5 C10 N4 C8 175.8(6) . . . . ?
C11 C9 N4 C10 1.4(8) . . . . ?
C11 C9 N4 C8 -175.3(7) . . . . ?
N3 C8 N4 C10 20.2(10) . . . . ?
C7 C8 N4 C10 -158.5(7) . . . . ?
N3 C8 N4 C9 -163.6(7) . . . . ?
C7 C8 N4 C9 17.7(11) . . . . ?
N4 C10 N5 C11 0.3(8) . . . . ?
N4 C10 N5 C12 -169.4(6) . . . . ?
C9 C11 N5 C10 0.6(8) . . . . ?
C9 C11 N5 C12 170.5(6) . . . . ?
C13 C12 N5 C10 92.5(8) . . . . ?
C13 C12 N5 C11 -75.6(9) . . . . ?
F1B P1 F1A F2A 173(4) . . . . ?
F4A P1 F1A F2A 177.5(17) . . . . ?
F4B P1 F1A F2A -162(2) . . . . ?
F3B P1 F1A F2A 54(13) . . . . ?
F3 P1 F1A F2A 8.1(17) . . . . ?
F6 P1 F1A F2A 99.0(18) . . . . ?
F2B P1 F1A F2A 19(3) . . . . ?
F5 P1 F1A F2A -81.2(18) . . . . ?
F2 P1 F1A F2A -153(10) . . . . ?
F4A P1 F1B F4B -27(2) . . . . ?
F3B P1 F1B F4B -54(4) . . . . ?
F3 P1 F1B F4B 165.4(18) . . . . ?
F6 P1 F1B F4B -109(2) . . . . ?
F2B P1 F1B F4B -178(2) . . . . ?
F5 P1 F1B F4B 71(2) . . . . ?
F2 P1 F1B F4B 129(4) . . . . ?
F1A P1 F1B F4B 149(4) . . . . ?
F4 P1 F1B F4B -30(3) . . . . ?
F2A P1 F1B F4B 155(2) . . . . ?
F1B P1 F2A F1A -4(3) . . . . ?
F4B P1 F2A F1A 28(4) . . . . ?
F3B P1 F2A F1A -168(3) . . . . ?
F3 P1 F2A F1A -160(4) . . . . ?
F6 P1 F2A F1A -83(2) . . . . ?
F2B P1 F2A F1A -150(4) . . . . ?
F5 P1 F2A F1A 96(2) . . . . ?
F2 P1 F2A F1A 7(3) . . . . ?
F4 P1 F2A F1A 178(2) . . . . ?
F4A P1 F4B F1B 140(3) . . . . ?
F3B P1 F4B F1B 154(2) . . . . ?
F3 P1 F4B F1B -51(6) . . . . ?
F6 P1 F4B F1B 70.3(18) . . . . ?
F5 P1 F4B F1B -109.7(18) . . . . ?
F2 P1 F4B F1B -20.1(16) . . . . ?
F1A P1 F4B F1B -18(3) . . . . ?
F4 P1 F4B F1B 165.8(17) . . . . ?
F2A P1 F4B F1B -40(4) . . . . ?

_refine_diff_density_max         0.513
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.102

_shelxl_version_number           2014-3

