# 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 2023

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2234274'
loop_
_audit_author_name
_audit_author_address
'Tuncer Hokelek'
;Hacettepe University
Turkey
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H70 F2 N13 P3'
_chemical_formula_sum            'C57 H70 F2 N13 P3'
_chemical_formula_weight         1068.17

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'

_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                   9.7817(4)
_cell_length_b                   16.5352(5)
_cell_length_c                   18.3684(6)
_cell_angle_alpha                70.249(2)
_cell_angle_beta                 76.527(3)
_cell_angle_gamma                82.934(4)
_cell_volume                     2716.03(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5044
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      23.39

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.168
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            38355
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.468
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_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             11255
_reflns_number_gt                7203
_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       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 2012) and PLATON (Spek, 2009)'
_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)+(0.0482P)²+1.1029P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11255
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.1066
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 0.25013(6) 0.71735(4) 0.35622(4) 0.02223(15) Uani 1 1 d . . . . .
P2 P 0.03554(6) 0.74858(4) 0.27185(4) 0.02441(16) Uani 1 1 d . . . . .
P3 P 0.31301(6) 0.77960(4) 0.19080(4) 0.02256(16) Uani 1 1 d . . . . .
N1 N 0.0885(2) 0.72278(13) 0.35314(11) 0.0254(5) Uani 1 1 d . . . . .
N2 N 0.1516(2) 0.77262(13) 0.19224(11) 0.0272(5) Uani 1 1 d . . . . .
N3 N 0.35247(19) 0.76329(12) 0.27425(11) 0.0235(5) Uani 1 1 d . . . . .
N4 N 0.2657(2) 0.75656(12) 0.42607(11) 0.0258(5) Uani 1 1 d . . . . .
N5 N 0.3028(2) 0.61354(12) 0.39312(11) 0.0234(5) Uani 1 1 d . . . . .
N6 N -0.0535(2) 0.66734(13) 0.27818(12) 0.0301(5) Uani 1 1 d . . . . .
N7 N -0.1698(2) 0.52161(15) 0.27099(13) 0.0357(5) Uani 1 1 d . . . . .
N8 N -0.0835(2) 0.83078(13) 0.26206(12) 0.0261(5) Uani 1 1 d . . . . .
N9 N -0.2687(2) 0.97653(13) 0.26738(13) 0.0346(5) Uani 1 1 d . . . . .
N10 N 0.40146(19) 0.71647(13) 0.14080(12) 0.0249(5) Uani 1 1 d . . . . .
N11 N 0.5686(2) 0.62695(13) 0.04059(12) 0.0286(5) Uani 1 1 d . . . . .
N12 N 0.3774(2) 0.87293(13) 0.13380(12) 0.0324(5) Uani 1 1 d . . . . .
N13 N 0.2614(2) 1.04403(13) 0.07145(12) 0.0299(5) Uani 1 1 d . . . . .
F1 F -0.0505(3) 0.93532(16) 0.67950(13) 0.0970(8) Uani 1 1 d . . . . .
F2 F 0.28394(18) 0.20765(10) 0.47377(9) 0.0478(4) Uani 1 1 d . . . . .
C1 C 0.0184(4) 0.9134(2) 0.6150(2) 0.0607(10) Uani 1 1 d . . . . .
C2 C -0.0340(4) 0.8507(3) 0.5978(2) 0.0711(11) Uani 1 1 d . . . . .
H2 H -0.114414 0.822972 0.629597 0.085 Uiso 1 1 calc R U . . .
C3 C 0.0367(3) 0.8298(2) 0.5313(2) 0.0549(9) Uani 1 1 d . . . . .
H3 H 0.002695 0.787380 0.518385 0.066 Uiso 1 1 calc R U . . .
C4 C 0.1559(3) 0.87037(17) 0.48388(16) 0.0345(6) Uani 1 1 d . . . . .
C5 C 0.2051(4) 0.93187(19) 0.50513(19) 0.0520(8) Uani 1 1 d . . . . .
H5 H 0.286232 0.959473 0.474223 0.062 Uiso 1 1 calc R U . . .
C6 C 0.1365(4) 0.9537(2) 0.5715(2) 0.0620(10) Uani 1 1 d . . . . .
H6 H 0.171113 0.994941 0.585653 0.074 Uiso 1 1 calc R U . . .
C7 C 0.2244(3) 0.84856(16) 0.41012(15) 0.0349(6) Uani 1 1 d . . . . .
H7A H 0.159527 0.864770 0.374274 0.042 Uiso 1 1 calc R U . . .
H7B H 0.307201 0.881941 0.384113 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3951(3) 0.73375(16) 0.45791(16) 0.0322(6) Uani 1 1 d . . . . .
H8A H 0.385063 0.755118 0.502077 0.039 Uiso 1 1 calc R U . . .
H8B H 0.473453 0.761452 0.417461 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4266(3) 0.63787(16) 0.48507(15) 0.0335(6) Uani 1 1 d . . . . .
H9A H 0.514799 0.625998 0.503160 0.040 Uiso 1 1 calc R U . . .
H9B H 0.353040 0.610779 0.529369 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4366(3) 0.59956(16) 0.42038(15) 0.0313(6) Uani 1 1 d . . . . .
H10A H 0.511358 0.625661 0.376361 0.038 Uiso 1 1 calc R U . . .
H10B H 0.459813 0.538331 0.439771 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3084(3) 0.56684(15) 0.33723(14) 0.0269(6) Uani 1 1 d . . . . .
H11A H 0.394417 0.579811 0.297388 0.032 Uiso 1 1 calc R U . . .
H11B H 0.229880 0.587329 0.310694 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3033(3) 0.47037(15) 0.37552(13) 0.0242(5) Uani 1 1 d . . . . .
C13 C 0.1973(3) 0.43435(16) 0.43956(14) 0.0277(6) Uani 1 1 d . . . . .
H13 H 0.130695 0.470238 0.460383 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1886(3) 0.34606(17) 0.47312(15) 0.0317(6) Uani 1 1 d . . . . .
H14 H 0.117434 0.322060 0.516098 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2889(3) 0.29506(16) 0.44060(15) 0.0317(6) Uani 1 1 d . . . . .
C16 C 0.3957(3) 0.32741(17) 0.37793(15) 0.0326(6) Uani 1 1 d . . . . .
H16 H 0.462214 0.291097 0.357637 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4021(3) 0.41638(16) 0.34535(14) 0.0287(6) Uani 1 1 d . . . . .
H17 H 0.473902 0.439877 0.302611 0.034 Uiso 1 1 calc R U . . .
C18 C -0.1028(3) 0.59793(17) 0.34982(15) 0.0336(6) Uani 1 1 d . . . . .
H18A H -0.199263 0.611414 0.372418 0.040 Uiso 1 1 calc R U . . .
H18B H -0.045631 0.592267 0.388082 0.040 Uiso 1 1 calc R U . . .
C19 C -0.0952(3) 0.51405(17) 0.33321(16) 0.0352(6) Uani 1 1 d . . . . .
H19A H 0.002624 0.496708 0.317401 0.042 Uiso 1 1 calc R U . . .
H19B H -0.136038 0.469841 0.381073 0.042 Uiso 1 1 calc R U . . .
C20 C -0.1207(3) 0.59244(18) 0.20022(16) 0.0394(7) Uani 1 1 d . . . . .
H20A H -0.176130 0.597997 0.161201 0.047 Uiso 1 1 calc R U . . .
H20B H -0.023369 0.580054 0.178103 0.047 Uiso 1 1 calc R U . . .
C21 C -0.1318(3) 0.67580(18) 0.21758(17) 0.0416(7) Uani 1 1 d . . . . .
H21A H -0.094518 0.721298 0.169822 0.050 Uiso 1 1 calc R U . . .
H21B H -0.229878 0.691024 0.235475 0.050 Uiso 1 1 calc R U . . .
C22 C -0.1972(3) 0.4442(2) 0.26132(17) 0.0389(7) Uani 1 1 d . . . . .
C23 C -0.1780(3) 0.3638(2) 0.3153(2) 0.0510(8) Uani 1 1 d . . . . .
H23 H -0.140127 0.359881 0.358416 0.061 Uiso 1 1 calc R U . . .
C24 C -0.2130(4) 0.2895(2) 0.3073(2) 0.0652(10) Uani 1 1 d . . . . .
H24 H -0.200549 0.237027 0.345653 0.078 Uiso 1 1 calc R U . . .
C25 C -0.2654(4) 0.2916(3) 0.2443(3) 0.0686(11) Uani 1 1 d . . . . .
H25 H -0.286991 0.241166 0.238448 0.082 Uiso 1 1 calc R U . . .
C26 C -0.2855(3) 0.3699(3) 0.1897(2) 0.0633(10) Uani 1 1 d . . . . .
H26 H -0.321458 0.372425 0.146341 0.076 Uiso 1 1 calc R U . . .
C27 C -0.2535(3) 0.4461(2) 0.19766(19) 0.0515(8) Uani 1 1 d . . . . .
H27 H -0.269736 0.498483 0.160155 0.062 Uiso 1 1 calc R U . . .
C28 C -0.2020(3) 0.82538(17) 0.32899(16) 0.0373(7) Uani 1 1 d . . . . .
H28A H -0.170716 0.836533 0.370914 0.045 Uiso 1 1 calc R U . . .
H28B H -0.237102 0.767897 0.349455 0.045 Uiso 1 1 calc R U . . .
C29 C -0.3181(3) 0.89004(17) 0.30314(18) 0.0457(8) Uani 1 1 d . . . . .
H29A H -0.356012 0.874869 0.265396 0.055 Uiso 1 1 calc R U . . .
H29B H -0.393456 0.888163 0.348540 0.055 Uiso 1 1 calc R U . . .
C30 C -0.0349(3) 0.91806(17) 0.22853(16) 0.0350(6) Uani 1 1 d . . . . .
H30A H 0.042781 0.921254 0.183986 0.042 Uiso 1 1 calc R U . . .
H30B H -0.001029 0.932709 0.267882 0.042 Uiso 1 1 calc R U . . .
C31 C -0.1512(3) 0.98155(17) 0.20167(15) 0.0350(7) Uani 1 1 d . . . . .
H31A H -0.117024 1.039267 0.180510 0.042 Uiso 1 1 calc R U . . .
H31B H -0.181630 0.969168 0.160072 0.042 Uiso 1 1 calc R U . . .
C32 C -0.3752(3) 1.04333(17) 0.25680(17) 0.0349(6) Uani 1 1 d . . . . .
C33 C -0.4755(3) 1.0498(2) 0.3220(2) 0.0553(9) Uani 1 1 d . . . . .
H33 H -0.473153 1.009324 0.371321 0.066 Uiso 1 1 calc R U . . .
C34 C -0.5782(3) 1.1149(2) 0.3151(2) 0.0654(11) Uani 1 1 d . . . . .
H34 H -0.644244 1.118017 0.359755 0.078 Uiso 1 1 calc R U . . .
C35 C -0.5844(3) 1.1760(2) 0.2426(2) 0.0547(9) Uani 1 1 d . . . . .
H35 H -0.654854 1.219616 0.237602 0.066 Uiso 1 1 calc R U . . .
C36 C -0.4849(3) 1.17074(18) 0.1786(2) 0.0483(8) Uani 1 1 d . . . . .
H36 H -0.487285 1.211879 0.129648 0.058 Uiso 1 1 calc R U . . .
C37 C -0.3798(3) 1.10558(17) 0.18445(17) 0.0381(7) Uani 1 1 d . . . . .
H37 H -0.312632 1.103749 0.139848 0.046 Uiso 1 1 calc R U . . .
C38 C 0.3473(3) 0.64449(16) 0.12971(14) 0.0276(6) Uani 1 1 d . . . . .
H38A H 0.246189 0.652890 0.134079 0.033 Uiso 1 1 calc R U . . .
H38B H 0.366284 0.591746 0.170562 0.033 Uiso 1 1 calc R U . . .
C39 C 0.4159(3) 0.63699(17) 0.04932(14) 0.0289(6) Uani 1 1 d . . . . .
H39A H 0.381179 0.587771 0.043045 0.035 Uiso 1 1 calc R U . . .
H39B H 0.391445 0.688132 0.008453 0.035 Uiso 1 1 calc R U . . .
C40 C 0.6221(3) 0.70085(18) 0.05119(16) 0.0344(6) Uani 1 1 d . . . . .
H40A H 0.601671 0.753196 0.010309 0.041 Uiso 1 1 calc R U . . .
H40B H 0.723373 0.693366 0.046267 0.041 Uiso 1 1 calc R U . . .
C41 C 0.5547(3) 0.70859(18) 0.13108(15) 0.0332(6) Uani 1 1 d . . . . .
H41A H 0.581249 0.658198 0.171975 0.040 Uiso 1 1 calc R U . . .
H41B H 0.587830 0.758738 0.136558 0.040 Uiso 1 1 calc R U . . .
C42 C 0.6445(3) 0.60648(17) -0.02755(16) 0.0346(6) Uani 1 1 d . . . . .
C43 C 0.5840(3) 0.60407(19) -0.08624(16) 0.0458(8) Uani 1 1 d . . . . .
H43 H 0.487282 0.614795 -0.081778 0.055 Uiso 1 1 calc R U . . .
C44 C 0.6631(4) 0.5860(2) -0.15274(18) 0.0611(10) Uani 1 1 d . . . . .
H44 H 0.619338 0.585461 -0.192429 0.073 Uiso 1 1 calc R U . . .
C45 C 0.8044(4) 0.5690(2) -0.1599(2) 0.0663(11) Uani 1 1 d . . . . .
H45 H 0.858112 0.558568 -0.205099 0.080 Uiso 1 1 calc R U . . .
C46 C 0.8663(4) 0.5673(3) -0.1000(3) 0.0841(14) Uani 1 1 d . . . . .
H46 H 0.962148 0.553414 -0.103533 0.101 Uiso 1 1 calc R U . . .
C47 C 0.7883(3) 0.5861(2) -0.0347(2) 0.0669(11) Uani 1 1 d . . . . .
H47 H 0.832163 0.585070 0.005421 0.080 Uiso 1 1 calc R U . . .
C48 C 0.4092(3) 0.94103(16) 0.15960(16) 0.0336(6) Uani 1 1 d . . . . .
H48A H 0.500229 0.962648 0.129538 0.040 Uiso 1 1 calc R U . . .
H48B H 0.415317 0.917563 0.214871 0.040 Uiso 1 1 calc R U . . .
C49 C 0.2999(3) 1.01449(16) 0.14945(15) 0.0324(6) Uani 1 1 d . . . . .
H49A H 0.215958 0.996617 0.189880 0.039 Uiso 1 1 calc R U . . .
H49B H 0.335358 1.062409 0.157535 0.039 Uiso 1 1 calc R U . . .
C50 C 0.2535(3) 0.97718(16) 0.03666(15) 0.0337(6) Uani 1 1 d . . . . .
H50A H 0.260424 1.003688 -0.019844 0.040 Uiso 1 1 calc R U . . .
H50B H 0.162419 0.951935 0.058678 0.040 Uiso 1 1 calc R U . . .
C51 C 0.3676(3) 0.90646(17) 0.05095(14) 0.0350(7) Uani 1 1 d . . . . .
H51A H 0.347852 0.860075 0.034343 0.042 Uiso 1 1 calc R U . . .
H51B H 0.457303 0.928772 0.019252 0.042 Uiso 1 1 calc R U . . .
C52 C 0.1549(3) 1.10986(17) 0.06136(15) 0.0322(6) Uani 1 1 d . . . . .
C53 C 0.1204(3) 1.16134(18) 0.11016(17) 0.0400(7) Uani 1 1 d . . . . .
H53 H 0.168357 1.151516 0.150768 0.048 Uiso 1 1 calc R U . . .
C54 C 0.0173(3) 1.2262(2) 0.0997(2) 0.0521(8) Uani 1 1 d . . . . .
H54 H -0.002660 1.259723 0.132972 0.063 Uiso 1 1 calc R U . . .
C55 C -0.0568(4) 1.2424(2) 0.0406(2) 0.0569(9) Uani 1 1 d . . . . .
H55 H -0.126678 1.286267 0.033773 0.068 Uiso 1 1 calc R U . . .
C56 C -0.0251(3) 1.1923(2) -0.00799(19) 0.0537(9) Uani 1 1 d . . . . .
H56 H -0.074285 1.202415 -0.048128 0.064 Uiso 1 1 calc R U . . .
C57 C 0.0782(3) 1.12730(19) 0.00173(17) 0.0427(7) Uani 1 1 d . . . . .
H57 H 0.097464 1.094306 -0.031970 0.051 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 N1 1.586(2) . ?
P1 N3 1.599(2) . ?
P1 N4 1.663(2) . ?
P1 N5 1.682(2) . ?
P2 N2 1.590(2) . ?
P2 N1 1.599(2) . ?
P2 N6 1.647(2) . ?
P2 N8 1.667(2) . ?
P3 N2 1.591(2) . ?
P3 N3 1.594(2) . ?
P3 N12 1.647(2) . ?
P3 N10 1.654(2) . ?
N4 C8 1.471(3) . ?
N4 C7 1.472(3) . ?
N5 C11 1.467(3) . ?
N5 C10 1.473(3) . ?
N6 C18 1.450(3) . ?
N6 C21 1.453(3) . ?
N7 C22 1.415(3) . ?
N7 C20 1.453(3) . ?
N7 C19 1.458(3) . ?
N8 C30 1.456(3) . ?
N8 C28 1.467(3) . ?
N9 C32 1.417(3) . ?
N9 C31 1.447(3) . ?
N9 C29 1.448(3) . ?
N10 C38 1.452(3) . ?
N10 C41 1.462(3) . ?
N11 C42 1.423(3) . ?
N11 C39 1.459(3) . ?
N11 C40 1.473(3) . ?
N12 C48 1.451(3) . ?
N12 C51 1.455(3) . ?
N13 C52 1.407(3) . ?
N13 C50 1.469(3) . ?
N13 C49 1.472(3) . ?
F1 C1 1.359(3) . ?
F2 C15 1.368(3) . ?
C1 C6 1.348(5) . ?
C1 C2 1.365(5) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(4) . ?
C4 C7 1.504(4) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.508(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.504(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.512(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.382(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(4) . ?
C16 C17 1.391(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.507(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.502(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.386(4) . ?
C22 C27 1.393(4) . ?
C23 C24 1.377(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.360(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.506(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.502(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C37 1.386(4) . ?
C32 C33 1.387(4) . ?
C33 C34 1.373(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.360(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.389(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.513(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.503(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.359(4) . ?
C42 C47 1.391(4) . ?
C43 C44 1.389(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.361(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.366(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.373(5) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.508(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.514(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.395(4) . ?
C52 C57 1.401(4) . ?
C53 C54 1.375(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.377(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.374(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.377(4) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?

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
N1 P1 N3 115.32(10) . . ?
N1 P1 N4 108.30(10) . . ?
N3 P1 N4 110.86(11) . . ?
N1 P1 N5 109.05(10) . . ?
N3 P1 N5 110.61(10) . . ?
N4 P1 N5 101.83(10) . . ?
N2 P2 N1 117.38(11) . . ?
N2 P2 N6 110.46(11) . . ?
N1 P2 N6 106.05(11) . . ?
N2 P2 N8 106.03(10) . . ?
N1 P2 N8 112.48(11) . . ?
N6 P2 N8 103.62(11) . . ?
N2 P3 N3 116.07(10) . . ?
N2 P3 N12 113.98(11) . . ?
N3 P3 N12 105.46(11) . . ?
N2 P3 N10 105.65(11) . . ?
N3 P3 N10 114.67(10) . . ?
N12 P3 N10 100.08(11) . . ?
P1 N1 P2 122.36(12) . . ?
P2 N2 P3 122.64(13) . . ?
P3 N3 P1 122.52(12) . . ?
C8 N4 C7 111.8(2) . . ?
C8 N4 P1 118.20(16) . . ?
C7 N4 P1 114.33(16) . . ?
C11 N5 C10 110.22(19) . . ?
C11 N5 P1 111.42(14) . . ?
C10 N5 P1 114.89(16) . . ?
C18 N6 C21 111.5(2) . . ?
C18 N6 P2 125.76(17) . . ?
C21 N6 P2 119.48(17) . . ?
C22 N7 C20 117.8(2) . . ?
C22 N7 C19 117.1(2) . . ?
C20 N7 C19 111.3(2) . . ?
C30 N8 C28 109.9(2) . . ?
C30 N8 P2 118.81(16) . . ?
C28 N8 P2 117.05(16) . . ?
C32 N9 C31 117.3(2) . . ?
C32 N9 C29 115.5(2) . . ?
C31 N9 C29 111.3(2) . . ?
C38 N10 C41 111.60(19) . . ?
C38 N10 P3 126.42(16) . . ?
C41 N10 P3 118.04(17) . . ?
C42 N11 C39 116.1(2) . . ?
C42 N11 C40 113.5(2) . . ?
C39 N11 C40 109.91(19) . . ?
C48 N12 C51 110.2(2) . . ?
C48 N12 P3 126.63(17) . . ?
C51 N12 P3 120.71(18) . . ?
C52 N13 C50 115.2(2) . . ?
C52 N13 C49 115.2(2) . . ?
C50 N13 C49 116.5(2) . . ?
C6 C1 F1 118.5(3) . . ?
C6 C1 C2 122.9(3) . . ?
F1 C1 C2 118.6(4) . . ?
C1 C2 C3 117.9(3) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 117.9(3) . . ?
C3 C4 C7 119.4(3) . . ?
C5 C4 C7 122.6(3) . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 118.2(3) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
N4 C7 C4 112.8(2) . . ?
N4 C7 H7A 109.0 . . ?
C4 C7 H7A 109.0 . . ?
N4 C7 H7B 109.0 . . ?
C4 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N4 C8 C9 112.0(2) . . ?
N4 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N4 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 112.1(2) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N5 C10 C9 110.9(2) . . ?
N5 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
N5 C11 C12 113.70(19) . . ?
N5 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
N5 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C17 C12 C13 118.8(2) . . ?
C17 C12 C11 120.3(2) . . ?
C13 C12 C11 120.9(2) . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 117.6(2) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
C16 C15 F2 118.1(2) . . ?
C16 C15 C14 123.2(2) . . ?
F2 C15 C14 118.6(2) . . ?
C15 C16 C17 118.0(2) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C12 C17 C16 121.0(2) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
N6 C18 C19 111.1(2) . . ?
N6 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
N6 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N7 C19 C18 111.4(2) . . ?
N7 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
N7 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N7 C20 C21 111.6(2) . . ?
N7 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
N7 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N6 C21 C20 109.9(2) . . ?
N6 C21 H21A 109.7 . . ?
C20 C21 H21A 109.7 . . ?
N6 C21 H21B 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C27 116.3(3) . . ?
C23 C22 N7 123.1(3) . . ?
C27 C22 N7 120.5(3) . . ?
C24 C23 C22 122.3(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C25 C24 C23 121.1(4) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 118.1(3) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C25 C26 C27 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C22 C27 C26 120.5(3) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
N8 C28 C29 110.1(2) . . ?
N8 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
N8 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
N9 C29 C28 111.8(2) . . ?
N9 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
N9 C29 H29B 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
N8 C30 C31 111.1(2) . . ?
N8 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
N8 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N9 C31 C30 109.9(2) . . ?
N9 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
N9 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C37 C32 C33 118.0(3) . . ?
C37 C32 N9 122.8(2) . . ?
C33 C32 N9 119.1(2) . . ?
C34 C33 C32 121.2(3) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 118.3(3) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C35 C36 C37 121.8(3) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C32 C37 C36 119.9(3) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
N10 C38 C39 110.1(2) . . ?
N10 C38 H38A 109.6 . . ?
C39 C38 H38A 109.6 . . ?
N10 C38 H38B 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
N11 C39 C38 110.5(2) . . ?
N11 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
N11 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
N11 C40 C41 110.3(2) . . ?
N11 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
N11 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
N10 C41 C40 110.4(2) . . ?
N10 C41 H41A 109.6 . . ?
C40 C41 H41A 109.6 . . ?
N10 C41 H41B 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C43 C42 C47 117.4(3) . . ?
C43 C42 N11 123.6(3) . . ?
C47 C42 N11 119.0(3) . . ?
C42 C43 C44 121.5(3) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.2(3) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C45 C46 C47 120.6(4) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C42 121.0(4) . . ?
C46 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
N12 C48 C49 112.5(2) . . ?
N12 C48 H48A 109.1 . . ?
C49 C48 H48A 109.1 . . ?
N12 C48 H48B 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
N13 C49 C48 113.8(2) . . ?
N13 C49 H49A 108.8 . . ?
C48 C49 H49A 108.8 . . ?
N13 C49 H49B 108.8 . . ?
C48 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
N13 C50 C51 113.3(2) . . ?
N13 C50 H50A 108.9 . . ?
C51 C50 H50A 108.9 . . ?
N13 C50 H50B 108.9 . . ?
C51 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
N12 C51 C50 111.7(2) . . ?
N12 C51 H51A 109.3 . . ?
C50 C51 H51A 109.3 . . ?
N12 C51 H51B 109.3 . . ?
C50 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
C53 C52 C57 116.5(3) . . ?
C53 C52 N13 121.7(2) . . ?
C57 C52 N13 121.8(2) . . ?
C54 C53 C52 121.6(3) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 121.0(3) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C56 C55 C54 118.5(3) . . ?
C56 C55 H55 120.8 . . ?
C54 C55 H55 120.8 . . ?
C55 C56 C57 121.1(3) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C56 C57 C52 121.3(3) . . ?
C56 C57 H57 119.3 . . ?
C52 C57 H57 119.3 . . ?

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
N3 P1 N1 P2 16.03(19) . . . . ?
N4 P1 N1 P2 140.88(14) . . . . ?
N5 P1 N1 P2 -109.09(15) . . . . ?
N2 P2 N1 P1 -2.3(2) . . . . ?
N6 P2 N1 P1 121.67(15) . . . . ?
N8 P2 N1 P1 -125.73(14) . . . . ?
N1 P2 N2 P3 -5.4(2) . . . . ?
N6 P2 N2 P3 -127.14(15) . . . . ?
N8 P2 N2 P3 121.22(15) . . . . ?
N3 P3 N2 P2 -1.5(2) . . . . ?
N12 P3 N2 P2 -124.31(15) . . . . ?
N10 P3 N2 P2 126.82(15) . . . . ?
N2 P3 N3 P1 16.74(19) . . . . ?
N12 P3 N3 P1 143.94(14) . . . . ?
N10 P3 N3 P1 -106.98(15) . . . . ?
N1 P1 N3 P3 -23.73(18) . . . . ?
N4 P1 N3 P3 -147.24(13) . . . . ?
N5 P1 N3 P3 100.57(15) . . . . ?
N1 P1 N4 C8 160.64(17) . . . . ?
N3 P1 N4 C8 -71.91(19) . . . . ?
N5 P1 N4 C8 45.78(19) . . . . ?
N1 P1 N4 C7 -64.5(2) . . . . ?
N3 P1 N4 C7 63.0(2) . . . . ?
N5 P1 N4 C7 -179.35(17) . . . . ?
N1 P1 N5 C11 70.25(18) . . . . ?
N3 P1 N5 C11 -57.57(18) . . . . ?
N4 P1 N5 C11 -175.44(16) . . . . ?
N1 P1 N5 C10 -163.49(16) . . . . ?
N3 P1 N5 C10 68.68(19) . . . . ?
N4 P1 N5 C10 -49.19(18) . . . . ?
N2 P2 N6 C18 142.2(2) . . . . ?
N1 P2 N6 C18 14.0(2) . . . . ?
N8 P2 N6 C18 -104.6(2) . . . . ?
N2 P2 N6 C21 -60.0(2) . . . . ?
N1 P2 N6 C21 171.77(19) . . . . ?
N8 P2 N6 C21 53.1(2) . . . . ?
N2 P2 N8 C30 -43.0(2) . . . . ?
N1 P2 N8 C30 86.5(2) . . . . ?
N6 P2 N8 C30 -159.39(19) . . . . ?
N2 P2 N8 C28 -178.86(19) . . . . ?
N1 P2 N8 C28 -49.3(2) . . . . ?
N6 P2 N8 C28 64.8(2) . . . . ?
N2 P3 N10 C38 -23.1(2) . . . . ?
N3 P3 N10 C38 106.0(2) . . . . ?
N12 P3 N10 C38 -141.7(2) . . . . ?
N2 P3 N10 C41 -178.81(18) . . . . ?
N3 P3 N10 C41 -49.7(2) . . . . ?
N12 P3 N10 C41 62.6(2) . . . . ?
N2 P3 N12 C48 105.6(2) . . . . ?
N3 P3 N12 C48 -22.9(2) . . . . ?
N10 P3 N12 C48 -142.2(2) . . . . ?
N2 P3 N12 C51 -55.0(2) . . . . ?
N3 P3 N12 C51 176.56(19) . . . . ?
N10 P3 N12 C51 57.3(2) . . . . ?
C6 C1 C2 C3 -1.6(6) . . . . ?
F1 C1 C2 C3 179.2(3) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C2 C3 C4 C7 -176.9(3) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C7 C4 C5 C6 177.1(3) . . . . ?
F1 C1 C6 C5 -179.0(3) . . . . ?
C2 C1 C6 C5 1.9(6) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C8 N4 C7 C4 -77.1(3) . . . . ?
P1 N4 C7 C4 145.15(19) . . . . ?
C3 C4 C7 N4 -57.9(3) . . . . ?
C5 C4 C7 N4 124.2(3) . . . . ?
C7 N4 C8 C9 171.9(2) . . . . ?
P1 N4 C8 C9 -52.1(3) . . . . ?
N4 C8 C9 C10 56.1(3) . . . . ?
C11 N5 C10 C9 -173.0(2) . . . . ?
P1 N5 C10 C9 60.1(2) . . . . ?
C8 C9 C10 N5 -60.9(3) . . . . ?
C10 N5 C11 C12 71.9(3) . . . . ?
P1 N5 C11 C12 -159.29(17) . . . . ?
N5 C11 C12 C17 -129.4(2) . . . . ?
N5 C11 C12 C13 52.8(3) . . . . ?
C17 C12 C13 C14 -0.3(4) . . . . ?
C11 C12 C13 C14 177.5(2) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C13 C14 C15 F2 178.7(2) . . . . ?
F2 C15 C16 C17 -178.7(2) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C13 C12 C17 C16 0.4(4) . . . . ?
C11 C12 C17 C16 -177.5(2) . . . . ?
C15 C16 C17 C12 0.0(4) . . . . ?
C21 N6 C18 C19 56.4(3) . . . . ?
P2 N6 C18 C19 -144.3(2) . . . . ?
C22 N7 C19 C18 -166.6(2) . . . . ?
C20 N7 C19 C18 53.8(3) . . . . ?
N6 C18 C19 N7 -54.2(3) . . . . ?
C22 N7 C20 C21 165.3(2) . . . . ?
C19 N7 C20 C21 -55.5(3) . . . . ?
C18 N6 C21 C20 -57.4(3) . . . . ?
P2 N6 C21 C20 141.9(2) . . . . ?
N7 C20 C21 N6 56.8(3) . . . . ?
C20 N7 C22 C23 147.9(3) . . . . ?
C19 N7 C22 C23 11.0(4) . . . . ?
C20 N7 C22 C27 -35.7(4) . . . . ?
C19 N7 C22 C27 -172.6(2) . . . . ?
C27 C22 C23 C24 -0.4(5) . . . . ?
N7 C22 C23 C24 176.1(3) . . . . ?
C22 C23 C24 C25 1.6(5) . . . . ?
C23 C24 C25 C26 -1.4(5) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C23 C22 C27 C26 -0.9(4) . . . . ?
N7 C22 C27 C26 -177.6(3) . . . . ?
C25 C26 C27 C22 1.1(5) . . . . ?
C30 N8 C28 C29 56.4(3) . . . . ?
P2 N8 C28 C29 -164.1(2) . . . . ?
C32 N9 C29 C28 -167.0(2) . . . . ?
C31 N9 C29 C28 56.0(3) . . . . ?
N8 C28 C29 N9 -55.6(3) . . . . ?
C28 N8 C30 C31 -58.5(3) . . . . ?
P2 N8 C30 C31 162.83(18) . . . . ?
C32 N9 C31 C30 167.4(2) . . . . ?
C29 N9 C31 C30 -56.4(3) . . . . ?
N8 C30 C31 N9 58.2(3) . . . . ?
C31 N9 C32 C37 8.4(4) . . . . ?
C29 N9 C32 C37 -126.0(3) . . . . ?
C31 N9 C32 C33 -168.3(3) . . . . ?
C29 N9 C32 C33 57.4(4) . . . . ?
C37 C32 C33 C34 1.2(5) . . . . ?
N9 C32 C33 C34 178.0(3) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C36 -1.1(5) . . . . ?
C34 C35 C36 C37 0.8(5) . . . . ?
C33 C32 C37 C36 -1.5(4) . . . . ?
N9 C32 C37 C36 -178.2(3) . . . . ?
C35 C36 C37 C32 0.5(5) . . . . ?
C41 N10 C38 C39 -56.7(3) . . . . ?
P3 N10 C38 C39 146.34(18) . . . . ?
C42 N11 C39 C38 171.0(2) . . . . ?
C40 N11 C39 C38 -58.4(3) . . . . ?
N10 C38 C39 N11 57.6(3) . . . . ?
C42 N11 C40 C41 -169.8(2) . . . . ?
C39 N11 C40 C41 58.2(3) . . . . ?
C38 N10 C41 C40 56.8(3) . . . . ?
P3 N10 C41 C40 -144.09(19) . . . . ?
N11 C40 C41 N10 -57.0(3) . . . . ?
C39 N11 C42 C43 6.2(4) . . . . ?
C40 N11 C42 C43 -122.6(3) . . . . ?
C39 N11 C42 C47 -172.5(3) . . . . ?
C40 N11 C42 C47 58.7(3) . . . . ?
C47 C42 C43 C44 -3.0(5) . . . . ?
N11 C42 C43 C44 178.3(3) . . . . ?
C42 C43 C44 C45 0.9(5) . . . . ?
C43 C44 C45 C46 2.0(5) . . . . ?
C44 C45 C46 C47 -2.7(6) . . . . ?
C45 C46 C47 C42 0.5(6) . . . . ?
C43 C42 C47 C46 2.3(5) . . . . ?
N11 C42 C47 C46 -178.9(3) . . . . ?
C51 N12 C48 C49 58.8(3) . . . . ?
P3 N12 C48 C49 -103.4(2) . . . . ?
C52 N13 C49 C48 177.2(2) . . . . ?
C50 N13 C49 C48 37.7(3) . . . . ?
N12 C48 C49 N13 -47.4(3) . . . . ?
C52 N13 C50 C51 -178.4(2) . . . . ?
C49 N13 C50 C51 -38.9(3) . . . . ?
C48 N12 C51 C50 -59.9(3) . . . . ?
P3 N12 C51 C50 103.6(2) . . . . ?
N13 C50 C51 N12 49.7(3) . . . . ?
C50 N13 C52 C53 159.3(2) . . . . ?
C49 N13 C52 C53 19.3(3) . . . . ?
C50 N13 C52 C57 -20.9(3) . . . . ?
C49 N13 C52 C57 -160.8(2) . . . . ?
C57 C52 C53 C54 -0.5(4) . . . . ?
N13 C52 C53 C54 179.3(3) . . . . ?
C52 C53 C54 C55 0.5(5) . . . . ?
C53 C54 C55 C56 -0.2(5) . . . . ?
C54 C55 C56 C57 0.0(5) . . . . ?
C55 C56 C57 C52 0.0(5) . . . . ?
C53 C52 C57 C56 0.3(4) . . . . ?
N13 C52 C57 C56 -179.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C9 H9B Cg8 0.9700 2.69 3.621(3) 160.14 2_666 yes
C24 H24 Cg7 0.9300 2.66 3.552(5) 161.60 2_566 yes
C25 H25 Cg10 0.9300 2.97 3.829(5) 154.27 1_545 yes
C31 H31A Cg12 0.9700 2.98 3.856(3) 150.49 1_555 yes
C39 H39A Cg11 0.9700 2.95 3.862(3) 156.53 2_665 yes

_iucr_geom_hbonds_special_details 
;
Cg7, Cg8, Cg10, Cg11 and Cg12 are the centroids, respectively, of the (C1---C6),
(C12---C17), (C32---C37), (C42---C47) and (C52---C57) benzene rings.
;

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.053

