# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_a191223a
_database_code_depnum_ccdc_archive 'CCDC 2161181'
loop_
_audit_author_name
_audit_author_address
'Qingxiang Liu'
;Tianjin Normal University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_audit_creation_date             2019-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H54 N12, 4(F6 P)'
_chemical_formula_sum            'C62 H54 F24 N12 P4'
_chemical_formula_weight         1547.05
_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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7095(6)
_cell_length_b                   12.1400(6)
_cell_length_c                   12.8528(8)
_cell_angle_alpha                74.284(5)
_cell_angle_beta                 69.199(5)
_cell_angle_gamma                79.296(4)
_cell_volume                     1635.97(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4632
_cell_measurement_temperature    149.7(9)
_cell_measurement_theta_max      27.3830
_cell_measurement_theta_min      2.1340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11506
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         1.870
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.7(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  77.00   1.00    7.49    --   11.16  57.00  30.00   92
  2  ω    -62.00  35.00   1.00    7.49    --   11.16 -57.00-120.00   97
  3  ω    -15.00  21.00   1.00    7.49    --  -11.24 -99.00 150.00   36
  4  ω    -78.00  -4.00   1.00    7.49    --  -11.24 -77.00 120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0176546000
_diffrn_orient_matrix_UB_12      -0.0151246000
_diffrn_orient_matrix_UB_13      -0.0413030000
_diffrn_orient_matrix_UB_21      0.0624401000
_diffrn_orient_matrix_UB_22      -0.0054181000
_diffrn_orient_matrix_UB_23      -0.0344826000
_diffrn_orient_matrix_UB_31      0.0055051000
_diffrn_orient_matrix_UB_32      -0.0588448000
_diffrn_orient_matrix_UB_33      0.0277958000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4385
_reflns_number_total             5748
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.819
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5748
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.028
_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)+(0.0750P)²+1.7330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1654
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C14(H14A,H14B), C18(H18A,H18B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C17(H17), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N1 N 0.4384(3) 0.4014(2) 0.6567(2) 0.0405(7) Uani 1 1 d . . . . .
N2 N 0.4865(2) 0.1848(2) 0.7904(2) 0.0306(6) Uani 1 1 d . . . . .
N3 N 0.5195(2) 0.2154(2) 0.9367(2) 0.0288(6) Uani 1 1 d . . . . .
N4 N 0.8382(2) 0.5103(2) 0.9160(2) 0.0282(6) Uani 1 1 d . . . . .
N5 N 0.9435(2) 0.6495(2) 0.7963(2) 0.0303(6) Uani 1 1 d . . . . .
N6 N 0.7878(2) 0.7527(2) 0.6693(2) 0.0343(6) Uani 1 1 d . . . . .
C1 C 0.4167(3) 0.3071(3) 0.6344(3) 0.0377(8) Uani 1 1 d . . . . .
C2 C 0.3790(4) 0.5014(3) 0.6192(3) 0.0537(11) Uani 1 1 d . . . . .
H2 H 0.3936 0.5677 0.6336 0.064 Uiso 1 1 calc R . . . .
C3 C 0.2991(4) 0.5119(4) 0.5615(4) 0.0644(13) Uani 1 1 d . . . . .
H3 H 0.2606 0.5835 0.5368 0.077 Uiso 1 1 calc R . . . .
C4 C 0.2760(4) 0.4146(5) 0.5402(3) 0.0650(13) Uani 1 1 d . . . . .
H4 H 0.2213 0.4192 0.5011 0.078 Uiso 1 1 calc R . . . .
C5 C 0.3355(4) 0.3095(4) 0.5778(3) 0.0533(10) Uani 1 1 d . . . . .
H5 H 0.3210 0.2423 0.5651 0.064 Uiso 1 1 calc R . . . .
C6 C 0.4908(3) 0.1981(3) 0.6727(3) 0.0389(8) Uani 1 1 d . . . . .
H6A H 0.4589 0.1327 0.6668 0.047 Uiso 1 1 calc R . . . .
H6B H 0.5754 0.1999 0.6229 0.047 Uiso 1 1 calc R . . . .
C7 C 0.5527(3) 0.2382(3) 0.8231(3) 0.0336(8) Uani 1 1 d . . . . .
H7 H 0.6136 0.2848 0.7738 0.040 Uiso 1 1 calc R . . . .
C8 C 0.4252(3) 0.1442(2) 0.9812(3) 0.0264(7) Uani 1 1 d . . . . .
C9 C 0.4033(3) 0.1250(2) 0.8885(3) 0.0256(7) Uani 1 1 d . . . . .
C10 C 0.3144(3) 0.0561(3) 0.9018(3) 0.0326(7) Uani 1 1 d . . . . .
H10 H 0.2996 0.0440 0.8395 0.039 Uiso 1 1 calc R . . . .
C11 C 0.2500(3) 0.0070(3) 1.0118(3) 0.0373(8) Uani 1 1 d . . . . .
H11 H 0.1896 -0.0397 1.0244 0.045 Uiso 1 1 calc R . . . .
C12 C 0.2718(3) 0.0249(3) 1.1049(3) 0.0385(8) Uani 1 1 d . . . . .
H12 H 0.2263 -0.0108 1.1781 0.046 Uiso 1 1 calc R . . . .
C13 C 0.3593(3) 0.0942(3) 1.0922(3) 0.0345(8) Uani 1 1 d . . . . .
H13 H 0.3732 0.1065 1.1548 0.041 Uiso 1 1 calc R . . . .
C14 C 0.5769(3) 0.2577(3) 1.0014(3) 0.0348(8) Uani 1 1 d . . . . .
H14A H 0.6655 0.2453 0.9690 0.042 Uiso 1 1 calc R . . . .
H14B H 0.5534 0.2140 1.0798 0.042 Uiso 1 1 calc R . . . .
C15 C 0.5395(3) 0.3845(2) 0.9996(3) 0.0272(7) Uani 1 1 d . . . . .
C16 C 0.6250(3) 0.4594(2) 0.9794(3) 0.0269(7) Uani 1 1 d . . . . .
C17 C 0.5830(3) 0.5746(3) 0.9801(3) 0.0296(7) Uani 1 1 d . . . . .
H17 H 0.6395 0.6258 0.9666 0.036 Uiso 1 1 calc R . . . .
C18 C 0.7603(3) 0.4164(3) 0.9588(3) 0.0327(7) Uani 1 1 d . . . . .
H18A H 0.7708 0.3700 1.0298 0.039 Uiso 1 1 calc R . . . .
H18B H 0.7859 0.3678 0.9042 0.039 Uiso 1 1 calc R . . . .
C19 C 0.8873(3) 0.5607(3) 0.8064(3) 0.0328(8) Uani 1 1 d . . . . .
H19 H 0.8826 0.5366 0.7454 0.039 Uiso 1 1 calc R . . . .
C20 C 0.9285(3) 0.6612(3) 0.9060(3) 0.0263(7) Uani 1 1 d . . . . .
C21 C 0.8626(3) 0.5723(2) 0.9817(3) 0.0255(7) Uani 1 1 d . . . . .
C22 C 0.8311(3) 0.5564(3) 1.0988(3) 0.0300(7) Uani 1 1 d . . . . .
H22 H 0.7859 0.4970 1.1494 0.036 Uiso 1 1 calc R . . . .
C23 C 0.8709(3) 0.6343(3) 1.1356(3) 0.0340(8) Uani 1 1 d . . . . .
H23 H 0.8526 0.6269 1.2136 0.041 Uiso 1 1 calc R . . . .
C24 C 0.9382(3) 0.7242(3) 1.0593(3) 0.0337(8) Uani 1 1 d . . . . .
H24 H 0.9635 0.7746 1.0880 0.040 Uiso 1 1 calc R . . . .
C25 C 0.9679(3) 0.7398(3) 0.9427(3) 0.0298(7) Uani 1 1 d . . . . .
H25 H 1.0119 0.7997 0.8918 0.036 Uiso 1 1 calc R . . . .
C26 C 0.9881(3) 0.7344(3) 0.6895(3) 0.0390(8) Uani 1 1 d . . . . .
H26A H 1.0372 0.6951 0.6292 0.047 Uiso 1 1 calc R . . . .
H26B H 1.0399 0.7825 0.6985 0.047 Uiso 1 1 calc R . . . .
C27 C 0.8817(3) 0.8087(3) 0.6567(3) 0.0326(7) Uani 1 1 d . . . . .
C28 C 0.6956(3) 0.8145(3) 0.6354(3) 0.0387(8) Uani 1 1 d . . . . .
H28 H 0.6288 0.7773 0.6447 0.046 Uiso 1 1 calc R . . . .
C29 C 0.6941(4) 0.9303(3) 0.5874(3) 0.0451(9) Uani 1 1 d . . . . .
H29 H 0.6292 0.9695 0.5622 0.054 Uiso 1 1 calc R . . . .
C30 C 0.7894(4) 0.9870(3) 0.5771(3) 0.0457(9) Uani 1 1 d . . . . .
H30 H 0.7895 1.0657 0.5459 0.055 Uiso 1 1 calc R . . . .
C31 C 0.8852(3) 0.9264(3) 0.6134(3) 0.0404(8) Uani 1 1 d . . . . .
H31 H 0.9502 0.9632 0.6090 0.049 Uiso 1 1 calc R . . . .
P1 P 0.90398(9) 0.28823(8) 0.65974(8) 0.0409(3) Uani 1 1 d . . . . .
F1 F 1.0073(3) 0.1897(2) 0.6266(3) 0.0823(9) Uani 1 1 d . . . . .
F2 F 0.8509(2) 0.21384(19) 0.7858(2) 0.0685(7) Uani 1 1 d . . . . .
F3 F 0.7957(2) 0.38798(18) 0.69509(19) 0.0528(6) Uani 1 1 d . . . . .
F4 F 0.9525(2) 0.3670(2) 0.5355(2) 0.0731(8) Uani 1 1 d . . . . .
F5 F 0.8140(3) 0.2376(2) 0.6196(3) 0.0783(8) Uani 1 1 d . . . . .
F6 F 0.9883(2) 0.3429(2) 0.7013(2) 0.0604(6) Uani 1 1 d . . . . .
P2 P 0.69292(9) 1.17676(8) 0.28361(8) 0.0380(3) Uani 1 1 d . . . . .
F7 F 0.6195(3) 1.0698(2) 0.3162(3) 0.0843(9) Uani 1 1 d . . . . .
F8 F 0.76910(19) 1.28635(17) 0.24874(19) 0.0496(5) Uani 1 1 d . . . . .
F9 F 0.8056(2) 1.0974(2) 0.3143(2) 0.0635(7) Uani 1 1 d . . . . .
F10 F 0.5859(2) 1.2635(2) 0.2481(2) 0.0671(7) Uani 1 1 d . . . . .
F11 F 0.7546(2) 1.16111(19) 0.15485(18) 0.0501(6) Uani 1 1 d . . . . .
F12 F 0.6336(3) 1.1946(2) 0.40949(19) 0.0680(7) 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
N1 C1 1.339(5) . ?
N1 C2 1.341(5) . ?
N2 C6 1.461(4) . ?
N2 C7 1.328(4) . ?
N2 C9 1.400(4) . ?
N3 C7 1.333(4) . ?
N3 C8 1.389(4) . ?
N3 C14 1.470(4) . ?
N4 C18 1.457(4) . ?
N4 C19 1.334(4) . ?
N4 C21 1.398(4) . ?
N5 C19 1.318(4) . ?
N5 C20 1.400(4) . ?
N5 C26 1.464(4) . ?
N6 C27 1.337(4) . ?
N6 C28 1.332(4) . ?
C1 C5 1.380(5) . ?
C1 C6 1.507(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.357(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(6) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9300 . ?
C8 C9 1.390(4) . ?
C8 C13 1.386(5) . ?
C9 C10 1.390(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(5) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.517(4) . ?
C15 C16 1.387(4) . ?
C15 C17 1.383(4) 2_667 ?
C16 C17 1.395(4) . ?
C16 C18 1.524(4) . ?
C17 C15 1.383(4) 2_667 ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19 0.9300 . ?
C20 C21 1.383(4) . ?
C20 C25 1.382(4) . ?
C21 C22 1.384(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.402(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(5) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.514(5) . ?
C27 C31 1.388(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.373(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.367(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(5) . ?
C31 H31 0.9300 . ?
P1 F1 1.565(3) . ?
P1 F2 1.590(3) . ?
P1 F3 1.612(2) . ?
P1 F4 1.586(3) . ?
P1 F5 1.598(2) . ?
P1 F6 1.584(2) . ?
P2 F7 1.570(3) . ?
P2 F8 1.613(2) . ?
P2 F9 1.587(2) . ?
P2 F10 1.595(2) . ?
P2 F11 1.602(2) . ?
P2 F12 1.576(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
C2 N1 C1 117.0(3) . . ?
C7 N2 C6 125.2(3) . . ?
C7 N2 C9 108.1(3) . . ?
C9 N2 C6 126.3(3) . . ?
C7 N3 C8 108.5(3) . . ?
C7 N3 C14 124.6(3) . . ?
C8 N3 C14 126.9(3) . . ?
C19 N4 C18 125.5(3) . . ?
C19 N4 C21 107.7(3) . . ?
C21 N4 C18 126.4(3) . . ?
C19 N5 C20 108.3(3) . . ?
C19 N5 C26 124.1(3) . . ?
C20 N5 C26 126.3(3) . . ?
C28 N6 C27 117.1(3) . . ?
N1 C1 C5 122.9(3) . . ?
N1 C1 C6 114.8(3) . . ?
C5 C1 C6 122.3(3) . . ?
N1 C2 H2 118.0 . . ?
N1 C2 C3 124.1(4) . . ?
C3 C2 H2 118.0 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.7(4) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C1 C5 C4 118.4(4) . . ?
C1 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
N2 C6 C1 111.2(3) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C1 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 N3 110.3(3) . . ?
N2 C7 H7 124.8 . . ?
N3 C7 H7 124.8 . . ?
N3 C8 C9 106.5(3) . . ?
C13 C8 N3 132.3(3) . . ?
C13 C8 C9 121.1(3) . . ?
C8 C9 N2 106.6(3) . . ?
C8 C9 C10 122.1(3) . . ?
C10 C9 N2 131.3(3) . . ?
C9 C10 H10 121.9 . . ?
C11 C10 C9 116.2(3) . . ?
C11 C10 H10 121.9 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.1(3) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 H12 119.0 . . ?
C8 C13 H13 121.7 . . ?
C12 C13 C8 116.5(3) . . ?
C12 C13 H13 121.7 . . ?
N3 C14 H14A 109.2 . . ?
N3 C14 H14B 109.2 . . ?
N3 C14 C15 112.0(2) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C16 C15 C14 121.5(3) . . ?
C17 C15 C14 118.9(3) 2_667 . ?
C17 C15 C16 119.6(3) 2_667 . ?
C15 C16 C17 118.0(3) . . ?
C15 C16 C18 120.8(2) . . ?
C17 C16 C18 121.2(3) . . ?
C15 C17 C16 122.4(3) 2_667 . ?
C15 C17 H17 118.8 2_667 . ?
C16 C17 H17 118.8 . . ?
N4 C18 C16 112.3(2) . . ?
N4 C18 H18A 109.1 . . ?
N4 C18 H18B 109.1 . . ?
C16 C18 H18A 109.1 . . ?
C16 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
N4 C19 H19 124.6 . . ?
N5 C19 N4 110.8(3) . . ?
N5 C19 H19 124.6 . . ?
C21 C20 N5 106.4(3) . . ?
C25 C20 N5 131.6(3) . . ?
C25 C20 C21 122.0(3) . . ?
C20 C21 N4 106.8(3) . . ?
C20 C21 C22 122.5(3) . . ?
C22 C21 N4 130.7(3) . . ?
C21 C22 H22 122.2 . . ?
C23 C22 C21 115.6(3) . . ?
C23 C22 H22 122.2 . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.1(3) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C20 C25 H25 121.9 . . ?
C24 C25 C20 116.1(3) . . ?
C24 C25 H25 121.9 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
N5 C26 C27 110.7(3) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
N6 C27 C26 115.5(3) . . ?
N6 C27 C31 123.2(3) . . ?
C31 C27 C26 121.3(3) . . ?
N6 C28 H28 118.3 . . ?
N6 C28 C29 123.4(3) . . ?
C29 C28 H28 118.3 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(3) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.3(3) . . ?
C31 C30 H30 120.4 . . ?
C27 C31 H31 121.0 . . ?
C30 C31 C27 118.0(3) . . ?
C30 C31 H31 121.0 . . ?
F1 P1 F2 91.32(15) . . ?
F1 P1 F3 178.92(16) . . ?
F1 P1 F4 91.20(16) . . ?
F1 P1 F5 91.11(16) . . ?
F1 P1 F6 91.54(15) . . ?
F2 P1 F3 87.89(13) . . ?
F2 P1 F5 90.30(16) . . ?
F4 P1 F2 177.47(15) . . ?
F4 P1 F3 89.59(14) . . ?
F4 P1 F5 89.76(15) . . ?
F5 P1 F3 88.16(13) . . ?
F6 P1 F2 89.52(14) . . ?
F6 P1 F3 89.19(12) . . ?
F6 P1 F4 90.30(14) . . ?
F6 P1 F5 177.35(15) . . ?
F7 P2 F8 179.36(15) . . ?
F7 P2 F9 91.26(16) . . ?
F7 P2 F10 92.59(16) . . ?
F7 P2 F11 90.88(13) . . ?
F7 P2 F12 90.35(15) . . ?
F9 P2 F8 88.69(12) . . ?
F9 P2 F10 176.00(15) . . ?
F9 P2 F11 88.98(13) . . ?
F10 P2 F8 87.45(13) . . ?
F10 P2 F11 89.86(13) . . ?
F11 P2 F8 88.49(12) . . ?
F12 P2 F8 90.29(13) . . ?
F12 P2 F9 91.09(14) . . ?
F12 P2 F10 89.98(14) . . ?
F12 P2 F11 178.77(14) . . ?

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
N1 C1 C5 C4 1.5(6) . . . . ?
N1 C1 C6 N2 48.3(4) . . . . ?
N1 C2 C3 C4 0.4(6) . . . . ?
N2 C9 C10 C11 178.1(3) . . . . ?
N3 C8 C9 N2 0.6(3) . . . . ?
N3 C8 C9 C10 179.5(3) . . . . ?
N3 C8 C13 C12 -178.7(3) . . . . ?
N3 C14 C15 C16 -134.8(3) . . . . ?
N3 C14 C15 C17 45.8(4) . . . 2_667 ?
N4 C21 C22 C23 179.7(3) . . . . ?
N5 C20 C21 N4 -0.7(3) . . . . ?
N5 C20 C21 C22 179.6(3) . . . . ?
N5 C20 C25 C24 -178.7(3) . . . . ?
N5 C26 C27 N6 -43.1(4) . . . . ?
N5 C26 C27 C31 138.7(3) . . . . ?
N6 C27 C31 C30 -3.0(5) . . . . ?
N6 C28 C29 C30 -2.5(6) . . . . ?
C1 N1 C2 C3 0.4(5) . . . . ?
C2 N1 C1 C5 -1.4(5) . . . . ?
C2 N1 C1 C6 176.8(3) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 C1 -0.6(6) . . . . ?
C5 C1 C6 N2 -133.5(4) . . . . ?
C6 N2 C7 N3 174.4(3) . . . . ?
C6 N2 C9 C8 -174.3(3) . . . . ?
C6 N2 C9 C10 6.9(5) . . . . ?
C6 C1 C5 C4 -176.5(3) . . . . ?
C7 N2 C6 C1 -79.4(4) . . . . ?
C7 N2 C9 C8 -1.1(3) . . . . ?
C7 N2 C9 C10 -179.9(3) . . . . ?
C7 N3 C8 C9 0.1(3) . . . . ?
C7 N3 C8 C13 178.9(3) . . . . ?
C7 N3 C14 C15 74.2(4) . . . . ?
C8 N3 C7 N2 -0.8(3) . . . . ?
C8 N3 C14 C15 -107.4(3) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C9 N2 C6 C1 92.7(4) . . . . ?
C9 N2 C7 N3 1.1(3) . . . . ?
C9 C8 C13 C12 0.1(4) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C13 0.6(5) . . . . ?
C11 C12 C13 C8 -0.6(5) . . . . ?
C13 C8 C9 N2 -178.4(3) . . . . ?
C13 C8 C9 C10 0.5(4) . . . . ?
C14 N3 C7 N2 177.9(2) . . . . ?
C14 N3 C8 C9 -178.6(3) . . . . ?
C14 N3 C8 C13 0.3(5) . . . . ?
C14 C15 C16 C17 -179.4(3) . . . . ?
C14 C15 C16 C18 -0.4(5) . . . . ?
C15 C16 C17 C15 0.1(5) . . . 2_667 ?
C15 C16 C18 N4 168.0(3) . . . . ?
C17 C15 C16 C17 -0.1(5) 2_667 . . . ?
C17 C15 C16 C18 178.9(3) 2_667 . . . ?
C17 C16 C18 N4 -13.0(4) . . . . ?
C18 N4 C19 N5 174.1(2) . . . . ?
C18 N4 C21 C20 -173.1(2) . . . . ?
C18 N4 C21 C22 6.5(5) . . . . ?
C18 C16 C17 C15 -178.9(3) . . . 2_667 ?
C19 N4 C18 C16 -88.0(4) . . . . ?
C19 N4 C21 C20 -0.2(3) . . . . ?
C19 N4 C21 C22 179.4(3) . . . . ?
C19 N5 C20 C21 1.4(3) . . . . ?
C19 N5 C20 C25 -179.4(3) . . . . ?
C19 N5 C26 C27 70.3(4) . . . . ?
C20 N5 C19 N4 -1.6(3) . . . . ?
C20 N5 C26 C27 -94.9(3) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C21 N4 C18 C16 83.7(3) . . . . ?
C21 N4 C19 N5 1.1(3) . . . . ?
C21 C20 C25 C24 0.3(4) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C20 -0.6(4) . . . . ?
C25 C20 C21 N4 -180.0(3) . . . . ?
C25 C20 C21 C22 0.4(4) . . . . ?
C26 N5 C19 N4 -169.0(3) . . . . ?
C26 N5 C20 C21 168.5(3) . . . . ?
C26 N5 C20 C25 -12.4(5) . . . . ?
C26 C27 C31 C30 175.0(3) . . . . ?
C27 N6 C28 C29 1.1(5) . . . . ?
C28 N6 C27 C26 -176.4(3) . . . . ?
C28 N6 C27 C31 1.7(5) . . . . ?
C28 C29 C30 C31 1.0(6) . . . . ?
C29 C30 C31 C27 1.5(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2019-12-23
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.360
_oxdiff_exptl_absorpt_empirical_full_min 0.780
