# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1975428'
loop_
_audit_author_name
_audit_author_address
'Li Nan'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2020-01-04 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H38 F6 N O P'
_chemical_formula_weight         729.71

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           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   14.3546(2)
_cell_length_b                   11.3528(2)
_cell_length_c                   49.0547(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.6690(10)
_cell_angle_gamma                90
_cell_volume                     7922.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14197
_cell_measurement_theta_min      3.9760
_cell_measurement_theta_max      71.3630

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             3040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.135
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_T_min  0.75227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_reflns_number            27328
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_theta_min         3.637
_diffrn_reflns_theta_max         71.372
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7603
_reflns_number_gt                6735
_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 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-97

_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)+(0.1126P)²+15.9235P] 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         7603
_refine_ls_number_parameters     472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2108
_refine_ls_wR_factor_gt          0.2064
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
P1 P 0.45663(5) -0.06663(6) 0.41569(2) 0.0543(2) Uani 1 1 d . . . . .
F3 F 0.53726(13) 0.00626(16) 0.40424(4) 0.0625(5) Uani 1 1 d . . . . .
F5 F 0.53447(15) -0.12152(18) 0.43890(4) 0.0681(5) Uani 1 1 d . . . . .
F2 F 0.47240(15) -0.17249(16) 0.39614(4) 0.0697(5) Uani 1 1 d . . . . .
N1 N 0.25228(13) 0.23793(18) 0.42790(4) 0.0344(4) Uani 1 1 d . . . . .
F4 F 0.44107(16) 0.0407(2) 0.43535(6) 0.1041(10) Uani 1 1 d . . . . .
F6 F 0.38268(15) -0.0108(2) 0.39178(6) 0.0967(9) Uani 1 1 d . . . . .
C4 C 0.32673(15) 0.3774(2) 0.47257(4) 0.0293(4) Uani 1 1 d . . . . .
C15 C 0.51297(15) 0.5171(2) 0.59130(4) 0.0295(5) Uani 1 1 d . . . . .
C5 C 0.28979(14) 0.4312(2) 0.44687(4) 0.0283(4) Uani 1 1 d . . . . .
C11 C 0.36586(16) 0.4489(2) 0.49591(4) 0.0322(5) Uani 1 1 d . . . . .
H11 H 0.3611 0.5303 0.4939 0.039 Uiso 1 1 calc R U . . .
C20 C 0.52564(15) 0.6391(2) 0.58951(4) 0.0298(5) Uani 1 1 d . . . . .
H20 H 0.5152 0.6759 0.5724 0.036 Uiso 1 1 calc R U . . .
C13 C 0.44323(15) 0.4834(2) 0.54257(4) 0.0319(5) Uani 1 1 d . . . . .
H13 H 0.4393 0.5644 0.5397 0.038 Uiso 1 1 calc R U . . .
C14 C 0.48110(15) 0.4442(2) 0.56742(4) 0.0318(5) Uani 1 1 d . . . . .
H14 H 0.4876 0.3631 0.5696 0.038 Uiso 1 1 calc R U . . .
C19 C 0.55340(16) 0.7053(2) 0.61275(4) 0.0324(5) Uani 1 1 d . . . . .
H19 H 0.5624 0.7859 0.6111 0.039 Uiso 1 1 calc R U . . .
C12 C 0.40840(15) 0.4074(2) 0.52011(4) 0.0316(5) Uani 1 1 d . . . . .
H12 H 0.4155 0.3264 0.5224 0.038 Uiso 1 1 calc R U . . .
C10 C 0.25269(15) 0.3587(2) 0.42439(4) 0.0315(5) Uani 1 1 d . . . . .
C18 C 0.56812(17) 0.6529(2) 0.63865(4) 0.0337(5) Uani 1 1 d . . . . .
C16 C 0.52969(17) 0.4647(2) 0.61728(5) 0.0349(5) Uani 1 1 d . . . . .
H16 H 0.5233 0.3836 0.6189 0.042 Uiso 1 1 calc R U . . .
C3 C 0.32244(16) 0.2559(2) 0.47422(5) 0.0339(5) Uani 1 1 d . . . . .
H3 H 0.3450 0.2186 0.4907 0.041 Uiso 1 1 calc R U . . .
C6 C 0.28872(16) 0.5546(2) 0.44240(5) 0.0336(5) Uani 1 1 d . . . . .
H6 H 0.3117 0.6045 0.4568 0.040 Uiso 1 1 calc R U . . .
C17 C 0.55558(18) 0.5313(2) 0.64066(5) 0.0366(5) Uani 1 1 d . . . . .
H17 H 0.5647 0.4950 0.6578 0.044 Uiso 1 1 calc R U . . .
C2 C 0.28510(16) 0.1891(2) 0.45184(5) 0.0360(5) Uani 1 1 d . . . . .
H2 H 0.2829 0.1076 0.4536 0.043 Uiso 1 1 calc R U . . .
C9 C 0.21753(17) 0.4085(3) 0.39902(5) 0.0394(6) Uani 1 1 d . . . . .
H9 H 0.1932 0.3603 0.3845 0.047 Uiso 1 1 calc R U . . .
C7 C 0.25469(18) 0.6014(2) 0.41751(5) 0.0407(5) Uani 1 1 d . . . . .
H7 H 0.2551 0.6826 0.4150 0.049 Uiso 1 1 calc R U . . .
F1 F 0.3766(2) -0.1393(3) 0.42725(7) 0.1276(13) Uani 1 1 d . . . . .
C21 C 0.6009(2) 0.7244(2) 0.66378(5) 0.0405(6) Uani 1 1 d . . . . .
C8 C 0.21884(18) 0.5274(3) 0.39557(5) 0.0435(6) Uani 1 1 d . . . . .
H8 H 0.1959 0.5599 0.3786 0.052 Uiso 1 1 calc R U . . .
C40 C 0.7658(2) 0.6466(3) 0.67079(5) 0.0456(6) Uani 1 1 d . . . . .
H40 H 0.7414 0.5707 0.6708 0.055 Uiso 1 1 calc R U . . .
C35 C 0.7052(2) 0.7417(2) 0.66899(5) 0.0428(6) Uani 1 1 d . . . . .
C23 C 0.4358(2) 0.7623(2) 0.67073(5) 0.0443(6) Uani 1 1 d . . . . .
C22 C 0.5393(2) 0.7701(2) 0.67922(5) 0.0451(6) Uani 1 1 d . . . . .
C1 C 0.2160(2) 0.1602(3) 0.40459(5) 0.0464(6) Uani 1 1 d . . . . .
H1A H 0.2531 0.1707 0.3899 0.056 Uiso 1 1 calc R U . . .
H1B H 0.1517 0.1801 0.3983 0.056 Uiso 1 1 calc R U . . .
H1C H 0.2196 0.0796 0.4105 0.056 Uiso 1 1 calc R U . . .
C29 C 0.5681(2) 0.8281(3) 0.70631(5) 0.0511(7) Uani 1 1 d . . . . .
C30 C 0.6192(2) 0.7693(3) 0.72798(5) 0.0511(7) Uani 1 1 d . . . . .
H30 H 0.6407 0.6935 0.7252 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3918(2) 0.8243(3) 0.64811(6) 0.0503(7) Uani 1 1 d . . . . .
H28 H 0.4281 0.8682 0.6375 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3803(3) 0.6974(3) 0.68611(6) 0.0578(8) Uani 1 1 d . . . . .
H24 H 0.4082 0.6559 0.7014 0.069 Uiso 1 1 calc R U . . .
C39 C 0.8619(2) 0.6624(4) 0.67262(6) 0.0609(9) Uani 1 1 d . . . . .
H39 H 0.9018 0.5975 0.6740 0.073 Uiso 1 1 calc R U . . .
C36 C 0.7427(3) 0.8542(3) 0.66948(6) 0.0604(8) Uani 1 1 d . . . . .
H36 H 0.7032 0.9193 0.6688 0.072 Uiso 1 1 calc R U . . .
O1 O 0.6416(3) 0.4772(3) 0.71741(7) 0.1122(13) Uani 1 1 d . . . . .
C27 C 0.2958(3) 0.8220(3) 0.64119(8) 0.0664(9) Uani 1 1 d . . . . .
H27 H 0.2676 0.8649 0.6262 0.080 Uiso 1 1 calc R U . . .
C26 C 0.2416(3) 0.7561(4) 0.65659(9) 0.0717(10) Uani 1 1 d . . . . .
H26 H 0.1767 0.7536 0.6519 0.086 Uiso 1 1 calc R U . . .
C31 C 0.6393(3) 0.8206(3) 0.75369(6) 0.0617(8) Uani 1 1 d . . . . .
H31 H 0.6745 0.7792 0.7678 0.074 Uiso 1 1 calc R U . . .
C38 C 0.8986(3) 0.7748(4) 0.67238(7) 0.0738(11) Uani 1 1 d . . . . .
H38 H 0.9631 0.7862 0.6732 0.089 Uiso 1 1 calc R U . . .
C37 C 0.8387(3) 0.8698(4) 0.67098(7) 0.0791(12) Uani 1 1 d . . . . .
H37 H 0.8632 0.9457 0.6710 0.095 Uiso 1 1 calc R U . . .
C34 C 0.5367(3) 0.9396(3) 0.71156(7) 0.0657(9) Uani 1 1 d . . . . .
H34 H 0.5012 0.9815 0.6975 0.079 Uiso 1 1 calc R U . . .
C25 C 0.2843(3) 0.6932(4) 0.67915(9) 0.0753(11) Uani 1 1 d . . . . .
H25 H 0.2479 0.6483 0.6896 0.090 Uiso 1 1 calc R U . . .
C32 C 0.6082(3) 0.9300(3) 0.75844(7) 0.0725(10) Uani 1 1 d . . . . .
H32 H 0.6214 0.9638 0.7758 0.087 Uiso 1 1 calc R U . . .
C33 C 0.5572(3) 0.9904(3) 0.73742(8) 0.0754(10) Uani 1 1 d . . . . .
H33 H 0.5360 1.0660 0.7405 0.090 Uiso 1 1 calc R U . . .
C41 C 0.6470(3) 0.4177(4) 0.73841(9) 0.0819(11) Uani 1 1 d . . . . .
C43 C 0.6155(4) 0.2940(4) 0.73727(10) 0.0884(13) Uani 1 1 d . . . . .
H43A H 0.5587 0.2872 0.7455 0.133 Uiso 1 1 calc R U . . .
H43B H 0.6634 0.2453 0.7471 0.133 Uiso 1 1 calc R U . . .
H43C H 0.6037 0.2688 0.7184 0.133 Uiso 1 1 calc R U . . .
C42 C 0.6858(4) 0.4646(4) 0.76589(10) 0.0939(13) Uani 1 1 d . . . . .
H42A H 0.7529 0.4562 0.7685 0.141 Uiso 1 1 calc R U . . .
H42B H 0.6598 0.4215 0.7799 0.141 Uiso 1 1 calc R U . . .
H42C H 0.6697 0.5464 0.7670 0.141 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F2 1.5726(19) . ?
P1 F1 1.579(2) . ?
P1 F3 1.5853(19) . ?
P1 F4 1.588(2) . ?
P1 F6 1.604(2) . ?
P1 F5 1.611(2) . ?
N1 C2 1.327(3) . ?
N1 C10 1.382(3) . ?
N1 C1 1.482(3) . ?
C4 C3 1.383(3) . ?
C4 C5 1.438(3) . ?
C4 C11 1.454(3) . ?
C15 C16 1.398(3) . ?
C15 C20 1.401(3) . ?
C15 C14 1.457(3) . ?
C5 C6 1.417(3) . ?
C5 C10 1.422(3) . ?
C11 C12 1.346(3) . ?
C11 H11 0.9300 . ?
C20 C19 1.379(3) . ?
C20 H20 0.9300 . ?
C13 C14 1.343(3) . ?
C13 C12 1.436(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C19 C18 1.393(3) . ?
C19 H19 0.9300 . ?
C12 H12 0.9300 . ?
C10 C9 1.399(3) . ?
C18 C17 1.397(3) . ?
C18 C21 1.498(3) . ?
C16 C17 1.383(3) . ?
C16 H16 0.9300 . ?
C3 C2 1.383(3) . ?
C3 H3 0.9300 . ?
C6 C7 1.362(3) . ?
C6 H6 0.9300 . ?
C17 H17 0.9300 . ?
C2 H2 0.9300 . ?
C9 C8 1.360(4) . ?
C9 H9 0.9300 . ?
C7 C8 1.408(4) . ?
C7 H7 0.9300 . ?
C21 C22 1.342(4) . ?
C21 C35 1.499(4) . ?
C8 H8 0.9300 . ?
C40 C35 1.381(4) . ?
C40 C39 1.383(4) . ?
C40 H40 0.9300 . ?
C35 C36 1.385(4) . ?
C23 C24 1.382(4) . ?
C23 C28 1.392(4) . ?
C23 C22 1.490(4) . ?
C22 C29 1.491(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C29 C34 1.380(4) . ?
C29 C30 1.380(4) . ?
C30 C31 1.384(4) . ?
C30 H30 0.9300 . ?
C28 C27 1.375(5) . ?
C28 H28 0.9300 . ?
C24 C25 1.376(5) . ?
C24 H24 0.9300 . ?
C39 C38 1.382(6) . ?
C39 H39 0.9300 . ?
C36 C37 1.381(5) . ?
C36 H36 0.9300 . ?
O1 C41 1.226(5) . ?
C27 C26 1.376(6) . ?
C27 H27 0.9300 . ?
C26 C25 1.389(6) . ?
C26 H26 0.9300 . ?
C31 C32 1.351(5) . ?
C31 H31 0.9300 . ?
C38 C37 1.375(6) . ?
C38 H38 0.9300 . ?
C37 H37 0.9300 . ?
C34 C33 1.389(5) . ?
C34 H34 0.9300 . ?
C25 H25 0.9300 . ?
C32 C33 1.367(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C41 C43 1.474(6) . ?
C41 C42 1.487(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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
F2 P1 F1 89.47(14) . . ?
F2 P1 F3 90.67(12) . . ?
F1 P1 F3 179.69(18) . . ?
F2 P1 F4 179.71(17) . . ?
F1 P1 F4 90.82(16) . . ?
F3 P1 F4 89.04(13) . . ?
F2 P1 F6 89.51(13) . . ?
F1 P1 F6 91.55(19) . . ?
F3 P1 F6 88.74(13) . . ?
F4 P1 F6 90.45(15) . . ?
F2 P1 F5 89.58(11) . . ?
F1 P1 F5 90.75(17) . . ?
F3 P1 F5 88.97(10) . . ?
F4 P1 F5 90.45(14) . . ?
F6 P1 F5 177.52(14) . . ?
C2 N1 C10 121.21(19) . . ?
C2 N1 C1 118.7(2) . . ?
C10 N1 C1 120.1(2) . . ?
C3 C4 C5 117.5(2) . . ?
C3 C4 C11 121.8(2) . . ?
C5 C4 C11 120.7(2) . . ?
C16 C15 C20 118.0(2) . . ?
C16 C15 C14 119.2(2) . . ?
C20 C15 C14 122.7(2) . . ?
C6 C5 C10 117.2(2) . . ?
C6 C5 C4 123.5(2) . . ?
C10 C5 C4 119.3(2) . . ?
C12 C11 C4 125.5(2) . . ?
C12 C11 H11 117.3 . . ?
C4 C11 H11 117.3 . . ?
C19 C20 C15 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C14 C13 C12 123.7(2) . . ?
C14 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
C13 C14 C15 125.9(2) . . ?
C13 C14 H14 117.0 . . ?
C15 C14 H14 117.0 . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C11 C12 C13 122.4(2) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
N1 C10 C9 120.3(2) . . ?
N1 C10 C5 119.1(2) . . ?
C9 C10 C5 120.6(2) . . ?
C19 C18 C17 118.7(2) . . ?
C19 C18 C21 120.8(2) . . ?
C17 C18 C21 120.4(2) . . ?
C17 C16 C15 121.2(2) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
N1 C2 C3 121.8(2) . . ?
N1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C8 C9 C10 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C6 C7 C8 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C22 C21 C18 121.0(2) . . ?
C22 C21 C35 124.9(2) . . ?
C18 C21 C35 114.1(2) . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C35 C40 C39 121.1(3) . . ?
C35 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C35 C36 118.7(3) . . ?
C40 C35 C21 121.0(2) . . ?
C36 C35 C21 120.1(3) . . ?
C24 C23 C28 118.1(3) . . ?
C24 C23 C22 120.3(3) . . ?
C28 C23 C22 121.5(3) . . ?
C21 C22 C23 121.7(2) . . ?
C21 C22 C29 123.2(3) . . ?
C23 C22 C29 115.0(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C34 C29 C30 117.0(3) . . ?
C34 C29 C22 120.9(3) . . ?
C30 C29 C22 121.9(3) . . ?
C29 C30 C31 121.5(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C27 C28 C23 121.4(3) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C38 C39 C40 119.8(4) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C37 C38 C39 119.3(3) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C38 C37 C36 121.0(4) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C29 C34 C33 121.1(3) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C31 C32 C33 119.1(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
O1 C41 C43 120.6(4) . . ?
O1 C41 C42 122.6(4) . . ?
C43 C41 C42 116.8(4) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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
C3 C4 C5 C6 179.3(2) . . . . ?
C11 C4 C5 C6 0.0(3) . . . . ?
C3 C4 C5 C10 -1.2(3) . . . . ?
C11 C4 C5 C10 179.53(19) . . . . ?
C3 C4 C11 C12 6.0(4) . . . . ?
C5 C4 C11 C12 -174.8(2) . . . . ?
C16 C15 C20 C19 -0.3(3) . . . . ?
C14 C15 C20 C19 178.2(2) . . . . ?
C12 C13 C14 C15 -176.6(2) . . . . ?
C16 C15 C14 C13 164.8(2) . . . . ?
C20 C15 C14 C13 -13.7(4) . . . . ?
C15 C20 C19 C18 -1.0(3) . . . . ?
C4 C11 C12 C13 -178.3(2) . . . . ?
C14 C13 C12 C11 176.1(2) . . . . ?
C2 N1 C10 C9 -179.8(2) . . . . ?
C1 N1 C10 C9 1.0(3) . . . . ?
C2 N1 C10 C5 0.5(3) . . . . ?
C1 N1 C10 C5 -178.6(2) . . . . ?
C6 C5 C10 N1 -179.90(19) . . . . ?
C4 C5 C10 N1 0.6(3) . . . . ?
C6 C5 C10 C9 0.5(3) . . . . ?
C4 C5 C10 C9 -179.06(19) . . . . ?
C20 C19 C18 C17 0.9(4) . . . . ?
C20 C19 C18 C21 178.3(2) . . . . ?
C20 C15 C16 C17 1.7(3) . . . . ?
C14 C15 C16 C17 -176.8(2) . . . . ?
C5 C4 C3 C2 0.8(3) . . . . ?
C11 C4 C3 C2 -179.9(2) . . . . ?
C10 C5 C6 C7 -0.8(3) . . . . ?
C4 C5 C6 C7 178.7(2) . . . . ?
C15 C16 C17 C18 -1.8(4) . . . . ?
C19 C18 C17 C16 0.5(4) . . . . ?
C21 C18 C17 C16 -176.9(2) . . . . ?
C10 N1 C2 C3 -1.0(3) . . . . ?
C1 N1 C2 C3 178.2(2) . . . . ?
C4 C3 C2 N1 0.3(4) . . . . ?
N1 C10 C9 C8 -179.4(2) . . . . ?
C5 C10 C9 C8 0.2(3) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C19 C18 C21 C22 94.3(3) . . . . ?
C17 C18 C21 C22 -88.4(3) . . . . ?
C19 C18 C21 C35 -83.9(3) . . . . ?
C17 C18 C21 C35 93.3(3) . . . . ?
C10 C9 C8 C7 -0.6(4) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C39 C40 C35 C36 -1.0(4) . . . . ?
C39 C40 C35 C21 172.9(2) . . . . ?
C22 C21 C35 C40 127.4(3) . . . . ?
C18 C21 C35 C40 -54.5(3) . . . . ?
C22 C21 C35 C36 -58.7(4) . . . . ?
C18 C21 C35 C36 119.4(3) . . . . ?
C18 C21 C22 C23 -6.2(4) . . . . ?
C35 C21 C22 C23 171.8(2) . . . . ?
C18 C21 C22 C29 171.6(2) . . . . ?
C35 C21 C22 C29 -10.3(4) . . . . ?
C24 C23 C22 C21 114.8(3) . . . . ?
C28 C23 C22 C21 -68.5(4) . . . . ?
C24 C23 C22 C29 -63.2(3) . . . . ?
C28 C23 C22 C29 113.5(3) . . . . ?
C21 C22 C29 C34 127.2(4) . . . . ?
C23 C22 C29 C34 -54.8(4) . . . . ?
C21 C22 C29 C30 -59.1(4) . . . . ?
C23 C22 C29 C30 118.8(3) . . . . ?
C34 C29 C30 C31 -0.9(5) . . . . ?
C22 C29 C30 C31 -174.8(3) . . . . ?
C24 C23 C28 C27 0.3(4) . . . . ?
C22 C23 C28 C27 -176.5(3) . . . . ?
C28 C23 C24 C25 0.6(4) . . . . ?
C22 C23 C24 C25 177.4(3) . . . . ?
C35 C40 C39 C38 -0.6(4) . . . . ?
C40 C35 C36 C37 1.7(4) . . . . ?
C21 C35 C36 C37 -172.2(3) . . . . ?
C23 C28 C27 C26 -0.9(5) . . . . ?
C28 C27 C26 C25 0.6(5) . . . . ?
C29 C30 C31 C32 0.7(6) . . . . ?
C40 C39 C38 C37 1.5(5) . . . . ?
C39 C38 C37 C36 -0.8(5) . . . . ?
C35 C36 C37 C38 -0.9(5) . . . . ?
C30 C29 C34 C33 0.9(6) . . . . ?
C22 C29 C34 C33 174.9(4) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C27 C26 C25 C24 0.3(5) . . . . ?
C30 C31 C32 C33 -0.5(6) . . . . ?
C31 C32 C33 C34 0.6(7) . . . . ?
C29 C34 C33 C32 -0.8(7) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.149 0.000 0.500 428 108 ' '
2 0.931 0.067 0.342 7 0 ' '
3 0.569 0.067 0.658 7 0 ' '
4 0.735 0.500 0.000 428 108 ' '
5 0.569 0.433 0.158 7 0 ' '
6 0.931 0.433 0.842 7 0 ' '
7 0.069 0.567 0.158 7 0 ' '
8 0.431 0.567 0.842 7 0 ' '
9 0.431 0.933 0.342 7 0 ' '
10 0.069 0.933 0.658 7 0 ' '
_platon_squeeze_details          
;
;

_refine_diff_density_max         0.807
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-4



