# Supplementary Information (SI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_tetpt_0m
_database_code_depnum_ccdc_archive 'CCDC 2476293'
loop_
_audit_author_name
_audit_author_address
'Jayanta Samanta'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2025-07-27 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2025-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C24 H27 N6), 1.5(F6 P)'
_chemical_formula_sum            'C12 H13.50 F9 N3 P1.50'
_chemical_formula_weight         417.21
_chemical_absolute_configuration ?
_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      trigonal
_space_group_IT_number           160
_space_group_name_H-M_alt        'R 3 m'
_space_group_name_Hall           'R 3 -2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   18.329(7)
_cell_length_b                   18.329(7)
_cell_length_c                   8.653(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2518(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    4650
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.895
_cell_measurement_theta_min      2.681
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0872 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.8967.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8853
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.003
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_min         2.222
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1068
_reflns_number_total             1090
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 510 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1090
_refine_ls_number_restraints     551
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      4.345
_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)+(0.0839P)²+3.0525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1307
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.985(7)
 0.015(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 F5-F2 \\sim F5-F4_$1 \\sim F5-F4 \\sim F5-F1 \\sim F2-F4_$1 \\sim F2-F4 \\sim
F2-F3 \\sim F2-F3A \\sim F2-
 F3A_$1 \\sim F2-F5A \\sim F2-F5A_$1 \\sim F4_$1-F3 \\sim F4_$1-F1 \\sim
F4_$1-F5A \\sim F4-F3 \\sim F4-F1
 \\sim F4-F5A_$1 \\sim F3-F1 \\sim F1-F3A \\sim F1-F3A_$1 \\sim F1-F5A \\sim
F1-F5A_$1 \\sim F3A-F3A_$1 ~
 F3A-F5A \\sim F3A-F5A_$1 \\sim F3A_$1-F5A \\sim F3A_$1-F5A_$1 \\sim F5A-F5A_$1
 with sigma of 0.04
 P1-F5 \\sim P1-F2 \\sim P1-F4_$1 \\sim P1-F4 \\sim P1-F3 \\sim P1-F1 \\sim
P1-F3A \\sim P1-F3A_$1 \\sim P1-
 F5A \\sim P1-F5A_$1
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F3A \\sim F3A \\sim F4 \\sim F4 \\sim F5
\\sim F5A \\sim F5A: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
Uanis(P1) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5A)
\\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F1) \\sim Ueq,
Uanis(F3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 P1, F1, F2, F3, F3A, F3A, F4, F4, F5, F5A, F5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H5A(0.5) H5B(0.5) H6B(0.5) H6C(0.5) F3(0.25) F3A(0.5) F4(0.5)
 F5(0.25) F5A(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
7.b Me refined with riding coordinates:
 C6(H6A,H6B,H6C)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.62334(18) 0.37666(18) 0.6808(7) 0.0427(13) Uani 1 2 d S T P . .
N2 N 0.83764(19) 0.6753(4) 0.7863(6) 0.0408(14) Uani 1 2 d S T P . .
C1 C 0.7074(2) 0.4149(4) 0.6805(8) 0.0397(14) Uani 1 2 d S T P . .
C2 C 0.7545(2) 0.5090(4) 0.7016(7) 0.0381(14) Uani 1 2 d S T P . .
C3 C 0.7113(3) 0.5522(3) 0.7176(6) 0.0453(11) Uani 1 1 d . . . . .
H3 H 0.653489 0.525100 0.700134 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7542(3) 0.6357(3) 0.7596(6) 0.0459(11) Uani 1 1 d . . . . .
H4 H 0.725260 0.665061 0.769591 0.055 Uiso 1 1 calc R U . . .
C5 C 0.8818(2) 0.7636(5) 0.8463(8) 0.0479(16) Uani 1 2 d S T P . .
H5A H 0.843328 0.772277 0.910272 0.057 Uiso 0.5 1 calc R U P . .
H5B H 0.928949 0.772277 0.910272 0.057 Uiso 0.5 1 calc R U P . .
C6 C 0.9130(3) 0.8259(6) 0.7180(12) 0.074(3) Uani 1 2 d S T P . .
H6A H 0.940960 0.881920 0.759949 0.111 Uiso 1 2 calc R U P . .
H6B H 0.951796 0.818063 0.655573 0.111 Uiso 0.5 1 calc R U P . .
H6C H 0.866268 0.818063 0.655573 0.111 Uiso 0.5 1 calc R U P . .
P1 P 0.81118(6) 0.62236(11) 0.2571(2) 0.0474(6) Uani 1 2 d DS TU P . .
F1 F 0.85899(19) 0.7180(4) 0.2019(8) 0.098(2) Uani 1 2 d DS TU P A .
F2 F 0.76495(19) 0.5299(4) 0.3156(11) 0.120(3) Uani 1 2 d DS TU P A .
F3 F 0.8346(4) 0.6693(8) 0.4215(13) 0.084(4) Uani 0.5 2 d DS TU P A 1
F3A F 0.8765(8) 0.6345(10) 0.3738(15) 0.166(8) Uani 0.5 1 d D U P A 2
F4 F 0.8980(6) 0.6256(9) 0.269(2) 0.142(6) Uani 0.5 1 d D U P A 1
F5 F 0.7902(5) 0.5805(11) 0.1005(14) 0.134(7) Uani 0.5 2 d DS TU P A 1
F5A F 0.8648(8) 0.6123(8) 0.1305(14) 0.116(4) Uani 0.5 1 d D U P A 2


_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 1.337(4) 2_655 ?
N1 C1 1.337(4) . ?
N2 C4 1.345(6) 5_655 ?
N2 C4 1.345(6) . ?
N2 C5 1.495(9) . ?
C1 C2 1.505(9) . ?
C2 C3 1.380(6) . ?
C2 C3 1.380(6) 5_655 ?
C3 H3 0.9300 . ?
C3 C4 1.373(7) . ?
C4 H4 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.488(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
P1 F1 1.591(6) . ?
P1 F2 1.553(6) . ?
P1 F3 1.605(9) . ?
P1 F3A 1.495(8) . ?
P1 F3A 1.495(8) 5_655 ?
P1 F4 1.566(9) 5_655 ?
P1 F4 1.566(9) . ?
P1 F5 1.510(10) . ?
P1 F5A 1.543(8) . ?
P1 F5A 1.543(8) 5_655 ?

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
C1 N1 C1 114.0(6) 2_655 . ?
C4 N2 C4 120.2(6) . 5_655 ?
C4 N2 C5 119.9(3) 5_655 . ?
C4 N2 C5 119.9(3) . . ?
N1 C1 N1 126.0(6) 3_665 . ?
N1 C1 C2 116.8(3) 3_665 . ?
N1 C1 C2 116.8(3) . . ?
C3 C2 C1 120.4(3) 5_655 . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C3 119.0(6) . 5_655 ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.2 . . ?
N2 C4 C3 120.7(4) . . ?
N2 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N2 C5 H5A 109.4 . . ?
N2 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 N2 111.4(7) . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F1 P1 F3 79.9(5) . . ?
F2 P1 F1 178.5(5) . . ?
F2 P1 F3 98.6(6) . . ?
F2 P1 F4 90.5(6) . 5_655 ?
F2 P1 F4 90.5(6) . . ?
F3A P1 F1 94.6(6) 5_655 . ?
F3A P1 F1 94.6(6) . . ?
F3A P1 F2 84.4(6) 5_655 . ?
F3A P1 F2 84.4(6) . . ?
F3A P1 F5A 89.2(8) . . ?
F3A P1 F5A 177.0(7) . 5_655 ?
F3A P1 F5A 89.2(8) 5_655 5_655 ?
F3A P1 F5A 177.0(7) 5_655 . ?
F4 P1 F1 89.4(6) 5_655 . ?
F4 P1 F1 89.4(6) . . ?
F4 P1 F3 85.7(7) . . ?
F4 P1 F3 85.7(7) 5_655 . ?
F4 P1 F4 171.3(14) . 5_655 ?
F5 P1 F1 98.6(7) . . ?
F5 P1 F2 82.9(8) . . ?
F5 P1 F3 178.5(9) . . ?
F5 P1 F4 94.3(7) . . ?
F5 P1 F4 94.3(7) . 5_655 ?
F5 P1 F5A 46.9(6) . 5_655 ?
F5A P1 F1 83.4(4) . . ?
F5A P1 F1 83.4(4) 5_655 . ?
F5A P1 F2 97.7(5) . . ?
F5A P1 F2 97.7(5) 5_655 . ?
F5A P1 F5A 88.4(11) 5_655 . ?

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 C2 C3 -173.7(6) 3_665 . . . ?
N1 C1 C2 C3 173.7(6) . . . 5_655 ?
N1 C1 C2 C3 1.1(9) 3_665 . . 5_655 ?
N1 C1 C2 C3 -1.1(9) . . . . ?
C1 N1 C1 N1 -0.4(13) 2_655 . . 3_665 ?
C1 N1 C1 C2 -172.3(4) 2_655 . . . ?
C1 C2 C3 C4 170.4(5) . . . . ?
C2 C3 C4 N2 -0.5(8) . . . . ?
C3 C2 C3 C4 -4.5(10) 5_655 . . . ?
C4 N2 C4 C3 5.7(10) 5_655 . . . ?
C4 N2 C5 C6 -90.1(5) . . . . ?
C4 N2 C5 C6 90.1(5) 5_655 . . . ?
C5 N2 C4 C3 -174.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.985(7)
2 0.015(7)

####################################################################### 
# 
# 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_TETPTPYR
_database_code_depnum_ccdc_archive 'CCDC 2476296'
loop_
_audit_author_name
_audit_author_address
'Jayanta Samanta'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2025-07-27 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2025-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H27 N6, 1(C16 H10), 3(F6 P)'
_chemical_formula_sum            'C40 H37 F18 N6 P3'
_chemical_formula_weight         1036.66
_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                   6.530(2)
_cell_length_b                   13.125(5)
_cell_length_c                   26.157(10)
_cell_angle_alpha                89.813(13)
_cell_angle_beta                 89.925(11)
_cell_angle_gamma                85.934(12)
_cell_volume                     2236.2(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9731
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.36
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.7280
_exptl_absorpt_correction_T_min  0.4711
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1898 before and 0.1370 after correction.
The Ratio of minimum to maximum transmission is 0.6471.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            62642
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.848
_diffrn_reflns_theta_min         2.198
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5134
_reflns_number_total             8381
_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       'SAINT V8.40E (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40E (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         8381
_refine_ls_number_restraints     2305
_refine_ls_R_factor_all          0.1898
_refine_ls_R_factor_gt           0.1382
_refine_ls_restrained_S_all      2.331
_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)+(0.1617P)²+5.1022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3491
_refine_ls_wR_factor_ref         0.3834
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-C35 \\sim C40A-C31A
 with sigma of 0.02
 C40-C39 \\sim C40A-C39A
 with sigma of 0.02
 C28-C39 \\sim C38A-C39A
 with sigma of 0.02
 C39-C38 \\sim C39A-C28A
 with sigma of 0.02
 C35-C39 \\sim C31A-C39A
 with sigma of 0.04
 C37-C39 \\sim C29A-C39A
 with sigma of 0.04
 C40-C31 \\sim C40A-C35A
 with sigma of 0.02
 C35-C36 \\sim C31A-C30A
 with sigma of 0.02
 C39-C25 \\sim C39A-C27A
 with sigma of 0.04
 C39-C27 \\sim C39A-C25A
 with sigma of 0.04
 C39-C31 \\sim C39A-C35A
 with sigma of 0.04
 C39-C29 \\sim C39A-C37A
 with sigma of 0.04
 C35-C34 \\sim C31A-C32A
 with sigma of 0.02
 C36-C37 \\sim C30A-C29A
 with sigma of 0.02
 C37-C38 \\sim C29A-C28A
 with sigma of 0.02
 C28-C27 \\sim C38A-C25A
 with sigma of 0.02
 C28-C29 \\sim C38A-C37A
 with sigma of 0.02
 C38-C25 \\sim C28A-C27A
 with sigma of 0.02
 C25-C26 \\sim C27A-C26A
 with sigma of 0.02
 C26-C27 \\sim C26A-C25A
 with sigma of 0.02
 C31-C30 \\sim C35A-C36A
 with sigma of 0.02
 C31-C32 \\sim C35A-C34A
 with sigma of 0.02
 C29-C30 \\sim C37A-C36A
 with sigma of 0.02
 C34-C33 \\sim C32A-C33A
 with sigma of 0.02
 C33-C32 \\sim C33A-C34A
 with sigma of 0.02
 C40-C36 \\sim C40A-C30A
 with sigma of 0.04
 C40-C28 \\sim C40A-C38A
 with sigma of 0.04
 C40-C38 \\sim C40A-C28A
 with sigma of 0.04
 C40-C30 \\sim C40A-C36A
 with sigma of 0.04
 C40-C34 \\sim C40A-C32A
 with sigma of 0.04
 C40-C32 \\sim C40A-C34A
 with sigma of 0.04
 C35-C37 \\sim C31A-C29A
 with sigma of 0.04
 C35-C31 \\sim C31A-C35A
 with sigma of 0.04
 C35-C33 \\sim C31A-C33A
 with sigma of 0.04
 C36-C38 \\sim C30A-C28A
 with sigma of 0.04
 C36-C34 \\sim C30A-C32A
 with sigma of 0.04
 C37-C25 \\sim C29A-C27A
 with sigma of 0.04
 C28-C38 \\sim C38A-C28A
 with sigma of 0.04
 C28-C26 \\sim C38A-C26A
 with sigma of 0.04
 C28-C30 \\sim C38A-C36A
 with sigma of 0.04
 C38-C26 \\sim C28A-C26A
 with sigma of 0.04
 C25-C27 \\sim C27A-C25A
 with sigma of 0.04
 C27-C29 \\sim C25A-C37A
 with sigma of 0.04
 C31-C29 \\sim C35A-C37A
 with sigma of 0.04
 C31-C33 \\sim C35A-C33A
 with sigma of 0.04
 C30-C32 \\sim C36A-C34A
 with sigma of 0.04
 C34-C32 \\sim C32A-C34A
 with sigma of 0.04
 P5-F2 \\sim P5-F2A
 with sigma of 0.02
 P5-F3 \\sim P5-F3A
 with sigma of 0.02
 P5-F5 \\sim P5-F5A
 with sigma of 0.02
 P5-F6 \\sim P5-F6A
 with sigma of 0.02
 P5-F4 \\sim P5-F4A
 with sigma of 0.02
 P5-F1 \\sim P5-F1A
 with sigma of 0.02
 F1-F4 \\sim F1-F6 \\sim F1-F3 \\sim F1-F5 \\sim F1A-F4A \\sim F1A-F3A \\sim
F1A-F6A \\sim F1A-F5A \\sim F4A-
 F2A \\sim F4A-F3A \\sim F4A-F5A \\sim F4-F2 \\sim F4-F3 \\sim F4-F5 \\sim
F6-F2 \\sim F6-F3 \\sim F6-F5 \\sim F2A-
 F3A \\sim F2A-F6A \\sim F2A-F5A \\sim F3A-F6A \\sim F3A-F5A \\sim F6A-F5A
\\sim F2-F3 \\sim F2-F5 \\sim F3-F5
 with sigma of 0.04
 P5-F1 \\sim P5-F1A \\sim P5-F4A \\sim P5-F4 \\sim P5-F6 \\sim P5-F2A \\sim
P5-F3A \\sim P5-F6A \\sim P5-F2 ~
 P5-F3 \\sim P5-F5 \\sim P5-F5A
 with sigma of 0.02
 P2-F11 \\sim P2-F11A
 with sigma of 0.02
 P2-F12 \\sim P2-F12A
 with sigma of 0.02
 P2-F9 \\sim P2-F9A
 with sigma of 0.02
 P2-F10 \\sim P2-F10A
 with sigma of 0.02
 P2-F7 \\sim P2-F7A
 with sigma of 0.02
 P2-F8 \\sim P2-F8A
 with sigma of 0.02
 F8-F7 \\sim F8-F10 \\sim F8-F12 \\sim F8-F9 \\sim F8A-F7A \\sim F8A-F10A \\sim
F8A-F9A \\sim F8A-F12A ~
 F7A-F11A \\sim F7A-F9A \\sim F7A-F12A \\sim F7-F12 \\sim F7-F11 \\sim F7-F9
\\sim F10-F12 \\sim F10-F11 ~
 F10-F9 \\sim F10A-F11A \\sim F10A-F9A \\sim F10A-F12A \\sim F11A-F9A \\sim
F11A-F12A \\sim F12-F11 ~
 F12-F9 \\sim F11-F9 \\sim F9A-F12A
 with sigma of 0.04
 P2-F8 \\sim P2-F8A \\sim P2-F7A \\sim P2-F7 \\sim P2-F10 \\sim P2-F10A \\sim
P2-F11A \\sim P2-F12 \\sim P2-
 F11 \\sim P2-F9A \\sim P2-F12A \\sim P2-F9
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim
C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim
C39A \\sim C40A \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30
\\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38
\\sim C39 \\sim C40: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.04 within 2A
P5 \\sim F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A \\sim F4 \\sim F4A
\\sim F5 \\sim F5A \\sim F6 \\sim F6A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
P2 \\sim F7 \\sim F7A \\sim F8 \\sim F8A \\sim F9 \\sim F9A \\sim F10 \\sim
F10A \\sim F11 \\sim F11A \\sim F12 \\sim F12A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A, C37A,
 C38A, C39A, C40A, C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36,
 C37, C38, C39, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P5, F1, F1A, F2, F2A, F3, F3A, F4, F4A, F5, F5A, F6, F6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F7, F7A, F8, F8A, F9, F9A, F10, F10A, F11, F11A, F12, F12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(C32A)=Sof(H32A)=
 Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=
 Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(C39A)=Sof(C40A)=1-FVAR(1)
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(C29)=
 Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=
 Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=
 Sof(C39)=Sof(C40)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(3)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C15(H15a,H15b), C23(H23a,H23b)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22), C25A(H25A), C26A(H26A), C27A(H27A),
 C29A(H29A), C30A(H30A), C32A(H32A), C33A(H33A), C34A(H34A), C36A(H36A),
 C37A(H37A), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C36(H36), C37(H37)
6.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C16(H16a,H16b,H16c), C24(H24a,H24b,H24c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.5510(7) 0.3403(3) 0.25023(18) 0.0495(12) Uani 1 1 d . . . . .
N2 N 0.5357(7) 0.4967(4) 0.29505(19) 0.0498(12) Uani 1 1 d . . . . .
N3 N 0.5358(7) 0.4971(3) 0.20505(18) 0.0487(12) Uani 1 1 d . . . . .
N4 N 0.5779(9) 0.2441(5) 0.0641(2) 0.0743(16) Uani 1 1 d . . . . .
N5 N 0.5775(10) 0.2441(5) 0.4360(2) 0.0749(16) Uani 1 1 d . . . . .
N6 N 0.5041(8) 0.8651(4) 0.2502(3) 0.0761(18) Uani 1 1 d . . . . .
C1 C 0.398(2) 0.1814(11) -0.0094(5) 0.165(6) Uani 1 1 d . . . . .
H1A H 0.410807 0.138135 -0.038924 0.247 Uiso 1 1 calc R U . . .
H1B H 0.338558 0.247546 -0.019256 0.247 Uiso 1 1 calc R U . . .
H1C H 0.310947 0.151778 0.015381 0.247 Uiso 1 1 calc R U . . .
C2 C 0.6006(18) 0.1915(8) 0.0128(3) 0.113(3) Uani 1 1 d . . . . .
H2A H 0.681749 0.231109 -0.009925 0.136 Uiso 1 1 calc R U . . .
H2B H 0.671152 0.124526 0.017133 0.136 Uiso 1 1 calc R U . . .
C3 C 0.5765(13) 0.1905(6) 0.1070(3) 0.082(2) Uani 1 1 d . . . . .
H3 H 0.585608 0.119535 0.105504 0.098 Uiso 1 1 calc R U . . .
C4 C 0.5619(12) 0.2376(5) 0.1538(3) 0.0710(19) Uani 1 1 d . . . . .
H4 H 0.558623 0.198551 0.183450 0.085 Uiso 1 1 calc R U . . .
C5 C 0.5521(8) 0.3419(4) 0.1568(2) 0.0493(14) Uani 1 1 d . . . . .
C6 C 0.5480(12) 0.3951(5) 0.1123(3) 0.0700(19) Uani 1 1 d . . . . .
H6 H 0.534949 0.466142 0.112972 0.084 Uiso 1 1 calc R U . . .
C7 C 0.5628(14) 0.3454(6) 0.0667(3) 0.086(2) Uani 1 1 d . . . . .
H7 H 0.562399 0.383326 0.036566 0.103 Uiso 1 1 calc R U . . .
C8 C 0.5447(8) 0.3958(4) 0.2072(2) 0.0460(13) Uani 1 1 d . . . . .
C9 C 0.5450(8) 0.3950(4) 0.2928(2) 0.0458(13) Uani 1 1 d . . . . .
C10 C 0.5520(8) 0.3420(4) 0.3433(2) 0.0497(14) Uani 1 1 d . . . . .
C11 C 0.5609(11) 0.2375(5) 0.3465(3) 0.0698(19) Uani 1 1 d . . . . .
H11 H 0.556070 0.198533 0.316927 0.084 Uiso 1 1 calc R U . . .
C12 C 0.5768(12) 0.1909(6) 0.3930(3) 0.080(2) Uani 1 1 d . . . . .
H12 H 0.587455 0.119962 0.394700 0.096 Uiso 1 1 calc R U . . .
C13 C 0.5617(14) 0.3450(6) 0.4335(3) 0.087(2) Uani 1 1 d . . . . .
H13 H 0.560233 0.382496 0.463675 0.104 Uiso 1 1 calc R U . . .
C14 C 0.5474(12) 0.3955(6) 0.3878(2) 0.0712(19) Uani 1 1 d . . . . .
H14 H 0.534602 0.466515 0.387021 0.085 Uiso 1 1 calc R U . . .
C15 C 0.6043(17) 0.1901(8) 0.4867(3) 0.109(3) Uani 1 1 d . . . . .
H15A H 0.671594 0.122491 0.481977 0.130 Uiso 1 1 calc R U . . .
H15B H 0.688178 0.228265 0.509300 0.130 Uiso 1 1 calc R U . . .
C16 C 0.398(2) 0.1823(11) 0.5092(5) 0.162(5) Uani 1 1 d . . . . .
H16A H 0.311368 0.150952 0.485063 0.243 Uiso 1 1 calc R U . . .
H16B H 0.338798 0.249376 0.517419 0.243 Uiso 1 1 calc R U . . .
H16C H 0.408780 0.141538 0.539770 0.243 Uiso 1 1 calc R U . . .
C17 C 0.5292(7) 0.5436(4) 0.2500(2) 0.0457(13) Uani 1 1 d . . . . .
C18 C 0.5217(8) 0.6567(5) 0.2503(3) 0.0548(15) Uani 1 1 d . . . . .
C19 C 0.5173(10) 0.7109(5) 0.2950(3) 0.0635(17) Uani 1 1 d . . . . .
H19 H 0.521962 0.676421 0.326180 0.076 Uiso 1 1 calc R U . . .
C20 C 0.5061(11) 0.8152(6) 0.2942(3) 0.077(2) Uani 1 1 d . . . . .
H20 H 0.499846 0.851337 0.324720 0.093 Uiso 1 1 calc R U . . .
C21 C 0.5077(11) 0.8159(6) 0.2062(4) 0.079(2) Uani 1 1 d . . . . .
H21 H 0.503398 0.852477 0.175698 0.095 Uiso 1 1 calc R U . . .
C22 C 0.5176(9) 0.7109(5) 0.2053(3) 0.0625(17) Uani 1 1 d . . . . .
H22 H 0.521655 0.676694 0.174155 0.075 Uiso 1 1 calc R U . . .
C23 C 0.4888(15) 0.9801(5) 0.2503(4) 0.102(3) Uani 1 1 d . . . . .
H23A H 0.413460 1.005573 0.220380 0.122 Uiso 1 1 calc R U . . .
H23B H 0.415010 1.005034 0.280459 0.122 Uiso 1 1 calc R U . . .
C24 C 0.6912(14) 1.0167(6) 0.2499(4) 0.094(3) Uani 1 1 d . . . . .
H24A H 0.759745 0.996489 0.218673 0.141 Uiso 1 1 calc R U . . .
H24B H 0.767985 0.988071 0.278444 0.141 Uiso 1 1 calc R U . . .
H24C H 0.681063 1.089799 0.252373 0.141 Uiso 1 1 calc R U . . .
C25A C 0.064(4) 0.2686(14) 0.2159(9) 0.079(5) Uani 0.499(15) 1 d D U P A 2
H25A H 0.070126 0.224408 0.188160 0.095 Uiso 0.499(15) 1 calc R U P A 2
C26A C 0.067(4) 0.2330(13) 0.2657(11) 0.082(5) Uani 0.499(15) 1 d D U P A 2
H26A H 0.073560 0.162622 0.270745 0.098 Uiso 0.499(15) 1 calc R U P A 2
C27A C 0.061(3) 0.2953(14) 0.3093(8) 0.078(4) Uani 0.499(15) 1 d D U P A 2
H27A H 0.066664 0.266786 0.341870 0.093 Uiso 0.499(15) 1 calc R U P A 2
C28A C 0.047(5) 0.4009(12) 0.3026(6) 0.061(4) Uani 0.499(15) 1 d D U P A 2
C29A C 0.037(4) 0.4688(19) 0.3453(6) 0.072(4) Uani 0.499(15) 1 d D U P A 2
H29A H 0.039880 0.442905 0.378454 0.087 Uiso 0.499(15) 1 calc R U P A 2
C30A C 0.026(3) 0.5687(18) 0.3374(8) 0.075(4) Uani 0.499(15) 1 d D U P A 2
H30A H 0.020609 0.611421 0.365727 0.089 Uiso 0.499(15) 1 calc R U P A 2
C31A C 0.020(4) 0.6148(12) 0.2873(8) 0.073(4) Uani 0.499(15) 1 d D U P A 2
C32A C 0.013(4) 0.7198(15) 0.2836(10) 0.092(5) Uani 0.499(15) 1 d D U P A 2
H32A H 0.010500 0.762896 0.311721 0.110 Uiso 0.499(15) 1 calc R U P A 2
C33A C 0.011(4) 0.7539(14) 0.2340(12) 0.090(5) Uani 0.499(15) 1 d D U P A 2
H33A H 0.003782 0.824416 0.229583 0.108 Uiso 0.499(15) 1 calc R U P A 2
C34A C 0.018(3) 0.6954(14) 0.1892(9) 0.085(4) Uani 0.499(15) 1 d D U P A 2
H34A H 0.014785 0.726209 0.157091 0.102 Uiso 0.499(15) 1 calc R U P A 2
C35A C 0.030(4) 0.5901(13) 0.1945(7) 0.069(4) Uani 0.499(15) 1 d D U P A 2
C36A C 0.029(4) 0.5198(19) 0.1533(6) 0.071(4) Uani 0.499(15) 1 d D U P A 2
H36A H 0.017792 0.545843 0.120272 0.086 Uiso 0.499(15) 1 calc R U P A 2
C37A C 0.044(3) 0.4184(17) 0.1593(7) 0.071(4) Uani 0.499(15) 1 d D U P A 2
H37A H 0.048881 0.376140 0.130851 0.085 Uiso 0.499(15) 1 calc R U P A 2
C38A C 0.052(5) 0.3750(12) 0.2095(7) 0.065(4) Uani 0.499(15) 1 d D U P A 2
C39A C 0.026(7) 0.4423(10) 0.2523(5) 0.055(5) Uani 0.499(15) 1 d D U P A 2
C40A C 0.028(9) 0.5477(10) 0.2451(6) 0.056(4) Uani 0.499(15) 1 d D U P A 2
C25 C 0.062(4) 0.2690(14) 0.2847(9) 0.080(5) Uani 0.501(15) 1 d D U P A 1
H25 H 0.067021 0.224823 0.312631 0.096 Uiso 0.501(15) 1 calc R U P A 1
C26 C 0.065(3) 0.2333(13) 0.2348(11) 0.080(5) Uani 0.501(15) 1 d D U P A 1
H26 H 0.071516 0.162947 0.230167 0.096 Uiso 0.501(15) 1 calc R U P A 1
C27 C 0.060(3) 0.2943(14) 0.1908(8) 0.076(4) Uani 0.501(15) 1 d D U P A 1
H27 H 0.064377 0.265528 0.158374 0.091 Uiso 0.501(15) 1 calc R U P A 1
C28 C 0.047(5) 0.3998(12) 0.1975(6) 0.060(4) Uani 0.501(15) 1 d D U P A 1
C29 C 0.042(4) 0.4683(19) 0.1548(6) 0.075(5) Uani 0.501(15) 1 d D U P A 1
H29 H 0.047684 0.442924 0.121612 0.089 Uiso 0.501(15) 1 calc R U P A 1
C30 C 0.028(3) 0.5687(18) 0.1628(8) 0.076(4) Uani 0.501(15) 1 d D U P A 1
H30 H 0.021545 0.611740 0.134410 0.092 Uiso 0.501(15) 1 calc R U P A 1
C31 C 0.023(4) 0.6139(12) 0.2120(8) 0.072(4) Uani 0.501(15) 1 d D U P A 1
C32 C 0.019(5) 0.7195(15) 0.2177(11) 0.094(5) Uani 0.501(15) 1 d D U P A 1
H32 H 0.018709 0.763933 0.189891 0.113 Uiso 0.501(15) 1 calc R U P A 1
C33 C 0.016(4) 0.7532(14) 0.2679(12) 0.093(5) Uani 0.501(15) 1 d D U P A 1
H33 H 0.009086 0.823559 0.272470 0.111 Uiso 0.501(15) 1 calc R U P A 1
C34 C 0.022(3) 0.6943(14) 0.3120(9) 0.085(4) Uani 0.501(15) 1 d D U P A 1
H34 H 0.019782 0.723524 0.344337 0.102 Uiso 0.501(15) 1 calc R U P A 1
C35 C 0.032(3) 0.5901(12) 0.3052(7) 0.063(4) Uani 0.501(15) 1 d D U P A 1
C36 C 0.031(4) 0.5194(19) 0.3468(6) 0.071(4) Uani 0.501(15) 1 d D U P A 1
H36 H 0.018866 0.545219 0.379802 0.086 Uiso 0.501(15) 1 calc R U P A 1
C37 C 0.046(3) 0.4184(17) 0.3408(7) 0.071(4) Uani 0.501(15) 1 d D U P A 1
H37 H 0.051775 0.375858 0.369276 0.085 Uiso 0.501(15) 1 calc R U P A 1
C38 C 0.052(5) 0.3753(12) 0.2908(7) 0.066(4) Uani 0.501(15) 1 d D U P A 1
C39 C 0.052(6) 0.4418(10) 0.2480(5) 0.047(4) Uani 0.501(15) 1 d D U P A 1
C40 C 0.037(9) 0.5474(10) 0.2551(6) 0.055(4) Uani 0.501(15) 1 d D U P A 1
P2 P 0.0883(5) -0.0198(2) 0.38861(10) 0.1053(9) Uani 1 1 d D U . . .
F7 F 0.051(3) 0.0945(8) 0.3782(9) 0.212(7) Uani 0.66(2) 1 d D U P B 1
F7A F 0.038(5) 0.0972(11) 0.4014(13) 0.175(10) Uani 0.34(2) 1 d D U P B 2
F8 F 0.035(4) -0.0095(15) 0.4451(4) 0.198(7) Uani 0.66(2) 1 d D U P B 1
F8A F 0.162(6) -0.031(2) 0.4450(6) 0.206(11) Uani 0.34(2) 1 d D U P B 2
F9 F -0.1329(16) -0.0360(16) 0.3765(6) 0.189(6) Uani 0.66(2) 1 d D U P B 1
F9A F -0.121(3) -0.035(2) 0.4027(15) 0.204(10) Uani 0.34(2) 1 d D U P B 2
F10 F 0.130(3) -0.1364(8) 0.3979(8) 0.194(7) Uani 0.66(2) 1 d D U P B 1
F10A F 0.157(5) -0.1312(12) 0.3773(13) 0.165(9) Uani 0.34(2) 1 d D U P B 2
F11 F 0.124(2) -0.0401(14) 0.3295(4) 0.157(5) Uani 0.66(2) 1 d D U P B 1
F11A F 0.024(6) 0.001(3) 0.3323(7) 0.201(11) Uani 0.34(2) 1 d D U P B 2
F12 F 0.3128(16) -0.0137(14) 0.3973(8) 0.190(6) Uani 0.66(2) 1 d D U P B 1
F12A F 0.295(3) 0.009(2) 0.3730(13) 0.176(9) Uani 0.34(2) 1 d D U P B 2
P5 P 0.0884(5) -0.0198(2) 0.11156(10) 0.1054(9) Uani 1 1 d D U . . .
F1 F 0.021(4) -0.0060(17) 0.0551(5) 0.199(8) Uani 0.58(3) 1 d D U P C 1
F1A F -0.146(2) -0.032(2) 0.1032(12) 0.193(9) Uani 0.42(3) 1 d D U P C 2
F2 F 0.133(3) -0.0425(17) 0.1706(4) 0.169(7) Uani 0.58(3) 1 d D U P C 1
F2A F 0.327(2) -0.004(3) 0.1220(11) 0.189(10) Uani 0.42(3) 1 d D U P C 2
F3 F 0.302(2) -0.0058(17) 0.0993(10) 0.199(8) Uani 0.58(3) 1 d D U P C 1
F3A F 0.131(5) -0.0318(19) 0.0575(5) 0.200(9) Uani 0.42(3) 1 d D U P C 2
F4 F 0.040(4) 0.0940(10) 0.1238(10) 0.225(9) Uani 0.58(3) 1 d D U P C 1
F4A F 0.055(5) 0.0981(10) 0.1016(12) 0.183(9) Uani 0.42(3) 1 d D U P C 2
F5 F -0.1243(19) -0.042(2) 0.1247(8) 0.192(7) Uani 0.58(3) 1 d D U P C 1
F5A F 0.054(5) -0.005(3) 0.1654(5) 0.190(9) Uani 0.42(3) 1 d D U P C 2
F6 F 0.141(4) -0.1353(9) 0.1008(9) 0.194(8) Uani 0.58(3) 1 d D U P C 1
F6A F 0.141(5) -0.1353(11) 0.1205(12) 0.178(9) Uani 0.42(3) 1 d D U P C 2
P1 P 0.000000 0.500000 0.500000 0.0991(11) Uani 1 2 d S . P . .
F16 F 0.0212(11) 0.4004(5) 0.4666(2) 0.140(2) Uani 1 1 d . . . . .
F17 F -0.1671(9) 0.5434(5) 0.46115(19) 0.125(2) Uani 1 1 d . . . . .
F18 F 0.1715(11) 0.5474(5) 0.4667(2) 0.139(2) Uani 1 1 d . . . . .
P6 P 0.000000 0.500000 0.000000 0.1002(12) Uani 1 2 d S . P . .
F13 F 0.1721(11) 0.5479(5) 0.0332(2) 0.140(2) Uani 1 1 d . . . . .
F14 F 0.0213(11) 0.4004(5) 0.0332(2) 0.141(2) Uani 1 1 d . . . . .
F15 F -0.1674(10) 0.5432(5) 0.03897(18) 0.125(2) 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 C8 1.338(7) . ?
N1 C9 1.325(7) . ?
N2 C9 1.334(7) . ?
N2 C17 1.327(7) . ?
N3 C8 1.328(7) . ?
N3 C17 1.325(7) . ?
N4 C2 1.512(9) . ?
N4 C3 1.324(9) . ?
N4 C7 1.327(9) . ?
N5 C12 1.325(9) . ?
N5 C13 1.323(9) . ?
N5 C15 1.508(10) . ?
N6 C20 1.321(10) . ?
N6 C21 1.320(10) . ?
N6 C23 1.505(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.462(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.372(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(9) . ?
C5 C6 1.355(9) . ?
C5 C8 1.496(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.364(10) . ?
C7 H7 0.9300 . ?
C9 C10 1.492(8) . ?
C10 C11 1.372(9) . ?
C10 C14 1.358(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.361(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.367(10) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.481(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.482(8) . ?
C18 C19 1.370(9) . ?
C18 C22 1.374(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.366(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.375(9) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.438(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25A H25A 0.9300 . ?
C25A C26A 1.38(2) . ?
C25A C38A 1.402(19) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.40(2) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.393(18) . ?
C28A C29A 1.430(19) . ?
C28A C39A 1.424(15) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.32(2) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.44(2) . ?
C31A C32A 1.379(19) . ?
C31A C40A 1.412(15) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.37(3) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.40(3) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.386(18) . ?
C35A C36A 1.42(2) . ?
C35A C40A 1.436(16) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.34(2) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.428(19) . ?
C38A C39A 1.430(14) . ?
C39A C40A 1.397(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.39(2) . ?
C25 C38 1.402(19) . ?
C26 H26 0.9300 . ?
C26 C27 1.40(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(18) . ?
C28 C29 1.431(19) . ?
C28 C39 1.435(14) . ?
C29 H29 0.9300 . ?
C29 C30 1.33(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.42(2) . ?
C31 C32 1.392(19) . ?
C31 C40 1.421(16) . ?
C32 H32 0.9300 . ?
C32 C33 1.39(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.39(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(18) . ?
C35 C36 1.43(2) . ?
C35 C40 1.427(15) . ?
C36 H36 0.9300 . ?
C36 C37 1.33(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.425(19) . ?
C38 C39 1.416(14) . ?
C39 C40 1.396(14) . ?
P2 F7 1.526(10) . ?
P2 F7A 1.584(13) . ?
P2 F8 1.523(9) . ?
P2 F8A 1.558(13) . ?
P2 F9 1.509(10) . ?
P2 F9A 1.442(12) . ?
P2 F10 1.554(10) . ?
P2 F10A 1.529(13) . ?
P2 F11 1.584(9) . ?
P2 F11A 1.551(13) . ?
P2 F12 1.492(10) . ?
P2 F12A 1.484(12) . ?
P5 F1 1.548(10) . ?
P5 F1A 1.566(12) . ?
P5 F2 1.595(10) . ?
P5 F2A 1.611(12) . ?
P5 F3 1.454(11) . ?
P5 F3A 1.449(11) . ?
P5 F4 1.539(11) . ?
P5 F4A 1.569(12) . ?
P5 F5 1.479(11) . ?
P5 F5A 1.437(11) . ?
P5 F6 1.556(11) . ?
P5 F6A 1.547(12) . ?
P1 F16 1.573(6) 2_566 ?
P1 F16 1.573(6) . ?
P1 F17 1.568(5) 2_566 ?
P1 F17 1.568(5) . ?
P1 F18 1.578(6) 2_566 ?
P1 F18 1.578(6) . ?
P6 F13 1.587(6) 2_565 ?
P6 F13 1.587(6) . ?
P6 F14 1.565(6) . ?
P6 F14 1.565(6) 2_565 ?
P6 F15 1.571(5) . ?
P6 F15 1.571(5) 2_565 ?

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
C9 N1 C8 114.4(5) . . ?
C17 N2 C9 114.7(5) . . ?
C17 N3 C8 115.1(5) . . ?
C3 N4 C2 120.9(7) . . ?
C3 N4 C7 118.9(6) . . ?
C7 N4 C2 120.2(7) . . ?
C12 N5 C15 120.3(7) . . ?
C13 N5 C12 119.1(6) . . ?
C13 N5 C15 120.6(7) . . ?
C20 N6 C23 119.4(8) . . ?
C21 N6 C20 121.1(6) . . ?
C21 N6 C23 119.5(8) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N4 C2 H2A 109.7 . . ?
N4 C2 H2B 109.7 . . ?
C1 C2 N4 109.7(9) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N4 C3 H3 119.4 . . ?
N4 C3 C4 121.2(7) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(7) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C8 121.7(6) . . ?
C6 C5 C4 117.4(6) . . ?
C6 C5 C8 120.9(6) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.5(7) . . ?
C7 C6 H6 119.8 . . ?
N4 C7 C6 121.6(7) . . ?
N4 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
N1 C8 C5 119.0(5) . . ?
N3 C8 N1 125.1(5) . . ?
N3 C8 C5 115.9(5) . . ?
N1 C9 N2 125.5(5) . . ?
N1 C9 C10 119.6(5) . . ?
N2 C9 C10 115.0(5) . . ?
C11 C10 C9 120.9(5) . . ?
C14 C10 C9 121.3(6) . . ?
C14 C10 C11 117.8(6) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(7) . . ?
C12 C11 H11 120.1 . . ?
N5 C12 C11 121.7(7) . . ?
N5 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
N5 C13 H13 119.3 . . ?
N5 C13 C14 121.5(7) . . ?
C14 C13 H13 119.3 . . ?
C10 C14 C13 120.1(7) . . ?
C10 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N5 C15 H15A 110.2 . . ?
N5 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 N5 107.7(8) . . ?
C16 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 116.9(5) . . ?
N3 C17 N2 125.2(5) . . ?
N3 C17 C18 117.9(5) . . ?
C19 C18 C17 121.7(6) . . ?
C19 C18 C22 117.7(6) . . ?
C22 C18 C17 120.6(6) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(7) . . ?
C20 C19 H19 119.8 . . ?
N6 C20 C19 120.4(7) . . ?
N6 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
N6 C21 H21 119.8 . . ?
N6 C21 C22 120.5(7) . . ?
C22 C21 H21 119.8 . . ?
C18 C22 C21 119.9(7) . . ?
C18 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N6 C23 H23A 109.7 . . ?
N6 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 N6 109.7(7) . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26A C25A H25A 121.8 . . ?
C26A C25A C38A 116.4(17) . . ?
C38A C25A H25A 121.8 . . ?
C25A C26A H26A 117.7 . . ?
C25A C26A C27A 124.7(17) . . ?
C27A C26A H26A 117.7 . . ?
C26A C27A H27A 120.7 . . ?
C28A C27A C26A 118.5(16) . . ?
C28A C27A H27A 120.7 . . ?
C27A C28A C29A 121.4(15) . . ?
C27A C28A C39A 119.3(14) . . ?
C39A C28A C29A 119.1(13) . . ?
C28A C29A H29A 120.2 . . ?
C30A C29A C28A 119.6(16) . . ?
C30A C29A H29A 120.2 . . ?
C29A C30A H30A 118.2 . . ?
C29A C30A C31A 123.6(15) . . ?
C31A C30A H30A 118.2 . . ?
C32A C31A C30A 118.7(17) . . ?
C32A C31A C40A 124.5(18) . . ?
C40A C31A C30A 116.8(13) . . ?
C31A C32A H32A 123.5 . . ?
C33A C32A C31A 113(2) . . ?
C33A C32A H32A 123.5 . . ?
C32A C33A H33A 116.1 . . ?
C32A C33A C34A 127.8(19) . . ?
C34A C33A H33A 116.1 . . ?
C33A C34A H34A 121.2 . . ?
C35A C34A C33A 117.5(18) . . ?
C35A C34A H34A 121.2 . . ?
C34A C35A C36A 124.9(17) . . ?
C34A C35A C40A 118.3(17) . . ?
C36A C35A C40A 116.6(13) . . ?
C35A C36A H36A 118.1 . . ?
C37A C36A C35A 123.8(15) . . ?
C37A C36A H36A 118.1 . . ?
C36A C37A H37A 120.0 . . ?
C36A C37A C38A 120.1(15) . . ?
C38A C37A H37A 120.0 . . ?
C25A C38A C37A 120.2(15) . . ?
C25A C38A C39A 121.3(15) . . ?
C37A C38A C39A 118.3(13) . . ?
C28A C39A C38A 119.0(13) . . ?
C40A C39A C28A 119.4(13) . . ?
C40A C39A C38A 120.0(13) . . ?
C31A C40A C35A 118.8(13) . . ?
C39A C40A C31A 120.9(13) . . ?
C39A C40A C35A 120.3(12) . . ?
C26 C25 H25 121.8 . . ?
C26 C25 C38 116.3(17) . . ?
C38 C25 H25 121.8 . . ?
C25 C26 H26 117.3 . . ?
C25 C26 C27 125.5(17) . . ?
C27 C26 H26 117.3 . . ?
C26 C27 H27 121.3 . . ?
C28 C27 C26 117.5(16) . . ?
C28 C27 H27 121.3 . . ?
C27 C28 C29 121.5(15) . . ?
C27 C28 C39 119.9(14) . . ?
C29 C28 C39 118.5(13) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(15) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 118.1 . . ?
C29 C30 C31 123.9(15) . . ?
C31 C30 H30 118.1 . . ?
C30 C31 C40 117.5(13) . . ?
C32 C31 C30 120.9(17) . . ?
C32 C31 C40 121.4(18) . . ?
C31 C32 H32 122.6 . . ?
C33 C32 C31 115(2) . . ?
C33 C32 H32 122.6 . . ?
C32 C33 H33 116.2 . . ?
C34 C33 C32 127.6(19) . . ?
C34 C33 H33 116.2 . . ?
C33 C34 H34 121.9 . . ?
C35 C34 C33 116.2(18) . . ?
C35 C34 H34 121.9 . . ?
C34 C35 C36 122.9(17) . . ?
C34 C35 C40 120.7(16) . . ?
C40 C35 C36 116.4(13) . . ?
C35 C36 H36 118.3 . . ?
C37 C36 C35 123.4(15) . . ?
C37 C36 H36 118.3 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(15) . . ?
C38 C37 H37 119.8 . . ?
C25 C38 C37 120.0(15) . . ?
C25 C38 C39 121.3(15) . . ?
C39 C38 C37 118.7(13) . . ?
C38 C39 C28 119.3(12) . . ?
C40 C39 C28 120.3(12) . . ?
C40 C39 C38 120.2(12) . . ?
C31 C40 C35 119.1(13) . . ?
C39 C40 C31 120.0(12) . . ?
C39 C40 C35 120.8(12) . . ?
F7 P2 F10 178.3(10) . . ?
F7 P2 F11 90.3(8) . . ?
F8 P2 F7 93.7(8) . . ?
F8 P2 F10 87.8(8) . . ?
F8 P2 F11 173.3(9) . . ?
F8A P2 F7A 86.2(11) . . ?
F9 P2 F7 90.9(9) . . ?
F9 P2 F8 90.2(8) . . ?
F9 P2 F10 89.9(9) . . ?
F9 P2 F11 84.4(7) . . ?
F9A P2 F7A 87.1(12) . . ?
F9A P2 F8A 92.1(12) . . ?
F9A P2 F10A 97.6(13) . . ?
F9A P2 F11A 91.1(12) . . ?
F9A P2 F12A 173.2(14) . . ?
F10 P2 F11 88.2(7) . . ?
F10A P2 F7A 174.8(15) . . ?
F10A P2 F8A 91.4(12) . . ?
F10A P2 F11A 92.3(12) . . ?
F11A P2 F7A 89.8(12) . . ?
F11A P2 F8A 174.8(15) . . ?
F12 P2 F7 93.5(9) . . ?
F12 P2 F8 93.8(9) . . ?
F12 P2 F9 173.8(10) . . ?
F12 P2 F10 85.6(8) . . ?
F12 P2 F11 91.4(8) . . ?
F12A P2 F7A 86.6(12) . . ?
F12A P2 F8A 90.2(12) . . ?
F12A P2 F10A 88.8(12) . . ?
F12A P2 F11A 86.2(12) . . ?
F1 P5 F2 172.5(10) . . ?
F1 P5 F6 88.9(9) . . ?
F1A P5 F2A 177.7(13) . . ?
F1A P5 F4A 90.3(11) . . ?
F3 P5 F1 92.6(10) . . ?
F3 P5 F2 94.2(10) . . ?
F3 P5 F4 93.3(11) . . ?
F3 P5 F5 176.0(11) . . ?
F3 P5 F6 86.3(10) . . ?
F3A P5 F1A 91.9(11) . . ?
F3A P5 F2A 90.0(11) . . ?
F3A P5 F4A 87.7(11) . . ?
F3A P5 F6A 90.6(11) . . ?
F4 P5 F1 92.8(10) . . ?
F4 P5 F2 90.0(9) . . ?
F4 P5 F6 178.2(11) . . ?
F4A P5 F2A 88.5(11) . . ?
F5 P5 F1 88.8(9) . . ?
F5 P5 F2 84.2(8) . . ?
F5 P5 F4 90.4(11) . . ?
F5 P5 F6 90.0(11) . . ?
F5A P5 F1A 90.5(11) . . ?
F5A P5 F2A 87.6(11) . . ?
F5A P5 F3A 177.2(14) . . ?
F5A P5 F4A 90.7(11) . . ?
F5A P5 F6A 90.8(12) . . ?
F6 P5 F2 88.3(9) . . ?
F6A P5 F1A 94.3(12) . . ?
F6A P5 F2A 86.9(11) . . ?
F6A P5 F4A 175.1(13) . . ?
F16 P1 F16 180.0 2_566 . ?
F16 P1 F18 90.1(4) . 2_566 ?
F16 P1 F18 90.1(4) 2_566 . ?
F16 P1 F18 89.9(4) 2_566 2_566 ?
F16 P1 F18 89.9(4) . . ?
F17 P1 F16 87.6(3) . . ?
F17 P1 F16 92.4(3) . 2_566 ?
F17 P1 F16 92.4(3) 2_566 . ?
F17 P1 F16 87.6(3) 2_566 2_566 ?
F17 P1 F17 180.0 2_566 . ?
F17 P1 F18 90.2(3) 2_566 . ?
F17 P1 F18 90.2(3) . 2_566 ?
F17 P1 F18 89.8(3) . . ?
F17 P1 F18 89.8(3) 2_566 2_566 ?
F18 P1 F18 180.0 2_566 . ?
F13 P6 F13 180.0 . 2_565 ?
F14 P6 F13 90.2(4) 2_565 2_565 ?
F14 P6 F13 89.8(4) 2_565 . ?
F14 P6 F13 90.2(4) . . ?
F14 P6 F13 89.8(4) . 2_565 ?
F14 P6 F14 180.0(5) 2_565 . ?
F14 P6 F15 87.8(3) 2_565 2_565 ?
F14 P6 F15 87.8(3) . . ?
F14 P6 F15 92.2(3) . 2_565 ?
F14 P6 F15 92.2(3) 2_565 . ?
F15 P6 F13 89.7(3) . . ?
F15 P6 F13 90.3(3) 2_565 . ?
F15 P6 F13 90.3(3) . 2_565 ?
F15 P6 F13 89.7(3) 2_565 2_565 ?
F15 P6 F15 180.0(3) . 2_565 ?

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 C9 C10 C11 -1.2(8) . . . . ?
N1 C9 C10 C14 179.6(6) . . . . ?
N2 C9 C10 C11 179.7(5) . . . . ?
N2 C9 C10 C14 0.5(8) . . . . ?
N2 C17 C18 C19 -1.3(8) . . . . ?
N2 C17 C18 C22 179.1(5) . . . . ?
N3 C17 C18 C19 -179.1(5) . . . . ?
N3 C17 C18 C22 1.2(7) . . . . ?
N4 C3 C4 C5 -1.2(12) . . . . ?
N5 C13 C14 C10 -0.9(13) . . . . ?
N6 C21 C22 C18 0.7(10) . . . . ?
C2 N4 C3 C4 178.1(8) . . . . ?
C2 N4 C7 C6 -178.2(8) . . . . ?
C3 N4 C2 C1 95.4(11) . . . . ?
C3 N4 C7 C6 0.6(13) . . . . ?
C3 C4 C5 C6 2.9(10) . . . . ?
C3 C4 C5 C8 -177.4(6) . . . . ?
C4 C5 C6 C7 -3.0(10) . . . . ?
C4 C5 C8 N1 1.0(8) . . . . ?
C4 C5 C8 N3 179.9(5) . . . . ?
C5 C6 C7 N4 1.2(13) . . . . ?
C6 C5 C8 N1 -179.4(6) . . . . ?
C6 C5 C8 N3 -0.5(8) . . . . ?
C7 N4 C2 C1 -85.8(12) . . . . ?
C7 N4 C3 C4 -0.7(12) . . . . ?
C8 N1 C9 N2 -0.7(7) . . . . ?
C8 N1 C9 C10 -179.7(4) . . . . ?
C8 N3 C17 N2 1.6(7) . . . . ?
C8 N3 C17 C18 179.3(4) . . . . ?
C8 C5 C6 C7 177.4(6) . . . . ?
C9 N1 C8 N3 0.8(7) . . . . ?
C9 N1 C8 C5 179.6(4) . . . . ?
C9 N2 C17 N3 -1.5(7) . . . . ?
C9 N2 C17 C18 -179.2(4) . . . . ?
C9 C10 C11 C12 177.0(6) . . . . ?
C9 C10 C14 C13 -177.6(7) . . . . ?
C10 C11 C12 N5 2.2(12) . . . . ?
C11 C10 C14 C13 3.2(10) . . . . ?
C12 N5 C13 C14 -0.9(13) . . . . ?
C12 N5 C15 C16 -97.6(11) . . . . ?
C13 N5 C12 C11 0.2(12) . . . . ?
C13 N5 C15 C16 84.8(11) . . . . ?
C14 C10 C11 C12 -3.8(10) . . . . ?
C15 N5 C12 C11 -177.4(8) . . . . ?
C15 N5 C13 C14 176.7(8) . . . . ?
C17 N2 C9 N1 1.0(7) . . . . ?
C17 N2 C9 C10 -179.9(4) . . . . ?
C17 N3 C8 N1 -1.3(7) . . . . ?
C17 N3 C8 C5 179.9(4) . . . . ?
C17 C18 C19 C20 -178.7(6) . . . . ?
C17 C18 C22 C21 179.1(5) . . . . ?
C18 C19 C20 N6 -1.6(10) . . . . ?
C19 C18 C22 C21 -0.6(9) . . . . ?
C20 N6 C21 C22 -1.3(11) . . . . ?
C20 N6 C23 C24 91.8(10) . . . . ?
C21 N6 C20 C19 1.7(11) . . . . ?
C21 N6 C23 C24 -90.6(10) . . . . ?
C22 C18 C19 C20 1.0(9) . . . . ?
C23 N6 C20 C19 179.2(6) . . . . ?
C23 N6 C21 C22 -178.8(6) . . . . ?
C25A C26A C27A C28A 1(3) . . . . ?
C25A C38A C39A C28A 10(5) . . . . ?
C25A C38A C39A C40A 176(4) . . . . ?
C26A C25A C38A C37A -179(2) . . . . ?
C26A C25A C38A C39A -5(4) . . . . ?
C26A C27A C28A C29A 179(3) . . . . ?
C26A C27A C28A C39A 4(4) . . . . ?
C27A C28A C29A C30A 179(2) . . . . ?
C27A C28A C39A C38A -9(5) . . . . ?
C27A C28A C39A C40A -175(4) . . . . ?
C28A C29A C30A C31A 0(3) . . . . ?
C28A C39A C40A C31A -9(7) . . . . ?
C28A C39A C40A C35A 173(4) . . . . ?
C29A C28A C39A C38A 175(3) . . . . ?
C29A C28A C39A C40A 9(6) . . . . ?
C29A C30A C31A C32A -178(2) . . . . ?
C29A C30A C31A C40A 0(4) . . . . ?
C30A C31A C32A C33A 179(2) . . . . ?
C30A C31A C40A C35A -178(3) . . . . ?
C30A C31A C40A C39A 4(6) . . . . ?
C31A C32A C33A C34A -1(4) . . . . ?
C32A C31A C40A C35A 1(6) . . . . ?
C32A C31A C40A C39A -177(4) . . . . ?
C32A C33A C34A C35A 0(4) . . . . ?
C33A C34A C35A C36A 177(2) . . . . ?
C33A C34A C35A C40A 2(4) . . . . ?
C34A C35A C36A C37A 179(2) . . . . ?
C34A C35A C40A C31A -2(5) . . . . ?
C34A C35A C40A C39A 176(4) . . . . ?
C35A C36A C37A C38A 3(3) . . . . ?
C36A C35A C40A C31A -177(3) . . . . ?
C36A C35A C40A C39A 0(6) . . . . ?
C36A C37A C38A C25A 179(3) . . . . ?
C36A C37A C38A C39A 5(4) . . . . ?
C37A C38A C39A C28A -176(3) . . . . ?
C37A C38A C39A C40A -11(6) . . . . ?
C38A C25A C26A C27A -1(4) . . . . ?
C38A C39A C40A C31A -174(4) . . . . ?
C38A C39A C40A C35A 8(7) . . . . ?
C39A C28A C29A C30A -5(4) . . . . ?
C40A C31A C32A C33A 1(4) . . . . ?
C40A C35A C36A C37A -6(4) . . . . ?
C25 C26 C27 C28 -1(3) . . . . ?
C25 C38 C39 C28 5(5) . . . . ?
C25 C38 C39 C40 179(4) . . . . ?
C26 C25 C38 C37 179(2) . . . . ?
C26 C25 C38 C39 -2(4) . . . . ?
C26 C27 C28 C29 180(3) . . . . ?
C26 C27 C28 C39 3(4) . . . . ?
C27 C28 C29 C30 179(2) . . . . ?
C27 C28 C39 C38 -5(5) . . . . ?
C27 C28 C39 C40 -179(4) . . . . ?
C28 C29 C30 C31 1(4) . . . . ?
C28 C39 C40 C31 -2(6) . . . . ?
C28 C39 C40 C35 177(4) . . . . ?
C29 C28 C39 C38 178(3) . . . . ?
C29 C28 C39 C40 4(5) . . . . ?
C29 C30 C31 C32 177(3) . . . . ?
C29 C30 C31 C40 1(4) . . . . ?
C30 C31 C32 C33 -179(2) . . . . ?
C30 C31 C40 C35 180(3) . . . . ?
C30 C31 C40 C39 -1(5) . . . . ?
C31 C32 C33 C34 2(4) . . . . ?
C32 C31 C40 C35 5(5) . . . . ?
C32 C31 C40 C39 -176(4) . . . . ?
C32 C33 C34 C35 0(4) . . . . ?
C33 C34 C35 C36 -177(2) . . . . ?
C33 C34 C35 C40 0(4) . . . . ?
C34 C35 C36 C37 -178(2) . . . . ?
C34 C35 C40 C31 -3(5) . . . . ?
C34 C35 C40 C39 179(4) . . . . ?
C35 C36 C37 C38 -4(4) . . . . ?
C36 C35 C40 C31 175(3) . . . . ?
C36 C35 C40 C39 -4(6) . . . . ?
C36 C37 C38 C25 -178(3) . . . . ?
C36 C37 C38 C39 3(4) . . . . ?
C37 C38 C39 C28 -177(3) . . . . ?
C37 C38 C39 C40 -3(5) . . . . ?
C38 C25 C26 C27 0(4) . . . . ?
C38 C39 C40 C31 -176(4) . . . . ?
C38 C39 C40 C35 3(6) . . . . ?
C39 C28 C29 C30 -4(4) . . . . ?
C40 C31 C32 C33 -4(4) . . . . ?
C40 C35 C36 C37 4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_DMFCPF6
_database_code_depnum_ccdc_archive 'CCDC 2476297'
loop_
_audit_author_name
_audit_author_address
'Jayanta Samanta'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2025-07-27 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-11-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 Fe, F6 P'
_chemical_formula_sum            'C20 H30 F6 Fe P'
_chemical_formula_weight         471.26
_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'
Fe Fe 0.3463 0.8444 '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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   14.341(2)
_cell_length_b                   8.9089(12)
_cell_length_c                   9.1627(15)
_cell_angle_alpha                90
_cell_angle_beta                 112.327(5)
_cell_angle_gamma                90
_cell_volume                     1082.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    390
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.9469.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15517
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.439
_diffrn_reflns_theta_min         2.403
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1023
_reflns_number_total             1061
_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       'SAINT V8.40E (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40E (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1061
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+1.0881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.0993
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H6a(0.5) H6b(0.5) H6c(0.5)
3.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c)
;
_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
Fe1 Fe 0.500000 0.000000 0.500000 0.0311(2) Uani 1 4 d S T P . .
P1 P 0.500000 0.500000 0.000000 0.0492(4) Uani 1 4 d S T P . .
F1 F 0.5458(3) 0.500000 -0.1324(3) 0.0861(9) Uani 1 2 d S T P . .
F2 F 0.6084(2) 0.500000 0.1346(4) 0.1111(12) Uani 1 2 d S T P . .
F3 F 0.500000 0.6760(3) 0.000000 0.1134(13) Uani 1 2 d S T P . .
C1 C 0.64136(16) 0.0799(3) 0.6568(3) 0.0440(6) Uani 1 1 d . . . . .
C2 C 0.6637(2) 0.1778(4) 0.7983(4) 0.0806(11) Uani 1 1 d . . . . .
H2A H 0.636154 0.133105 0.868537 0.121 Uiso 1 1 calc R U . . .
H2B H 0.633855 0.274786 0.765756 0.121 Uiso 1 1 calc R U . . .
H2C H 0.735298 0.188384 0.851460 0.121 Uiso 1 1 calc R U . . .
C3 C 0.62151(17) 0.1295(3) 0.5004(3) 0.0460(6) Uani 1 1 d . . . . .
C4 C 0.6167(2) 0.2898(3) 0.4475(5) 0.0819(11) Uani 1 1 d . . . . .
H4A H 0.570471 0.298042 0.339792 0.123 Uiso 1 1 calc R U . . .
H4B H 0.682441 0.321867 0.455928 0.123 Uiso 1 1 calc R U . . .
H4C H 0.594026 0.352121 0.512999 0.123 Uiso 1 1 calc R U . . .
C5 C 0.3897(3) 0.000000 0.5957(4) 0.0476(8) Uani 1 2 d S T P . .
C6 C 0.4059(4) 0.000000 0.7685(5) 0.0851(16) Uani 1 2 d S T P . .
H6A H 0.458768 0.069157 0.824199 0.128 Uiso 0.5 1 calc R U P A -1
H6B H 0.424373 -0.099031 0.810897 0.128 Uiso 0.5 1 calc R U P A -1
H6C H 0.344746 0.029873 0.780101 0.128 Uiso 0.5 1 calc R U P A -1


_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
Fe1 C1 2.113(2) . ?
Fe1 C1 2.113(2) 2_656 ?
Fe1 C1 2.113(2) 6 ?
Fe1 C1 2.113(2) 5_656 ?
Fe1 C3 2.089(2) 5_656 ?
Fe1 C3 2.089(2) 6 ?
Fe1 C3 2.089(2) . ?
Fe1 C3 2.089(2) 2_656 ?
Fe1 C5 2.080(3) . ?
Fe1 C5 2.080(3) 5_656 ?
P1 F1 1.584(2) 5_665 ?
P1 F1 1.584(2) . ?
P1 F2 1.575(3) . ?
P1 F2 1.575(3) 5_665 ?
P1 F3 1.568(3) . ?
P1 F3 1.568(3) 5_665 ?
C1 C1 1.423(5) 6 ?
C1 C2 1.493(4) . ?
C1 C3 1.421(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.502(4) . ?
C3 C5 1.423(3) 5_656 ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.510(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 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
C1 Fe1 C1 39.35(13) 6 . ?
C1 Fe1 C1 140.65(13) 2_656 . ?
C1 Fe1 C1 39.35(13) 5_656 2_656 ?
C1 Fe1 C1 180.00(13) 2_656 6 ?
C1 Fe1 C1 140.65(13) 5_656 6 ?
C1 Fe1 C1 180.0 5_656 . ?
C3 Fe1 C1 66.46(9) 2_656 5_656 ?
C3 Fe1 C1 39.53(10) 2_656 2_656 ?
C3 Fe1 C1 66.46(9) . 6 ?
C3 Fe1 C1 113.54(9) 6 5_656 ?
C3 Fe1 C1 39.53(10) 5_656 5_656 ?
C3 Fe1 C1 39.53(10) 6 6 ?
C3 Fe1 C1 39.53(10) . . ?
C3 Fe1 C1 140.47(10) 6 2_656 ?
C3 Fe1 C1 66.46(9) 6 . ?
C3 Fe1 C1 113.54(9) . 2_656 ?
C3 Fe1 C1 140.47(10) 2_656 6 ?
C3 Fe1 C1 66.46(9) 5_656 2_656 ?
C3 Fe1 C1 113.54(9) 5_656 6 ?
C3 Fe1 C1 140.47(10) . 5_656 ?
C3 Fe1 C1 140.47(10) 5_656 . ?
C3 Fe1 C1 113.54(9) 2_656 . ?
C3 Fe1 C3 112.96(13) . 2_656 ?
C3 Fe1 C3 180.0 6 2_656 ?
C3 Fe1 C3 112.96(13) 5_656 6 ?
C3 Fe1 C3 67.04(13) . 6 ?
C3 Fe1 C3 67.04(13) 5_656 2_656 ?
C3 Fe1 C3 180.00(14) . 5_656 ?
C5 Fe1 C1 113.60(11) 5_656 2_656 ?
C5 Fe1 C1 113.60(11) . . ?
C5 Fe1 C1 66.40(11) . 2_656 ?
C5 Fe1 C1 66.40(11) 5_656 6 ?
C5 Fe1 C1 113.60(11) 5_656 5_656 ?
C5 Fe1 C1 66.40(11) 5_656 . ?
C5 Fe1 C1 66.40(11) . 5_656 ?
C5 Fe1 C1 113.60(11) . 6 ?
C5 Fe1 C3 140.09(9) . . ?
C5 Fe1 C3 39.91(9) . 2_656 ?
C5 Fe1 C3 39.91(9) 5_656 6 ?
C5 Fe1 C3 39.91(9) . 5_656 ?
C5 Fe1 C3 140.09(9) 5_656 2_656 ?
C5 Fe1 C3 39.91(9) 5_656 . ?
C5 Fe1 C3 140.09(9) 5_656 5_656 ?
C5 Fe1 C3 140.09(9) . 6 ?
C5 Fe1 C5 180.0 . 5_656 ?
F1 P1 F1 180.0 5_665 . ?
F2 P1 F1 91.54(19) . . ?
F2 P1 F1 88.46(19) . 5_665 ?
F2 P1 F1 91.54(19) 5_665 5_665 ?
F2 P1 F1 88.46(19) 5_665 . ?
F2 P1 F2 180.0 . 5_665 ?
F3 P1 F1 90.0 . . ?
F3 P1 F1 90.0 . 5_665 ?
F3 P1 F1 90.0 5_665 . ?
F3 P1 F1 90.0 5_665 5_665 ?
F3 P1 F2 90.0 5_665 5_665 ?
F3 P1 F2 90.0 5_665 . ?
F3 P1 F2 90.0 . . ?
F3 P1 F2 90.0 . 5_665 ?
F3 P1 F3 180.0 . 5_665 ?
C1 C1 Fe1 70.32(7) 6 . ?
C1 C1 C2 125.7(2) 6 . ?
C2 C1 Fe1 128.36(18) . . ?
C3 C1 Fe1 69.29(12) . . ?
C3 C1 C1 108.12(14) . 6 ?
C3 C1 C2 126.1(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 Fe1 71.18(13) . . ?
C1 C3 C4 126.0(3) . . ?
C1 C3 C5 107.7(2) . 5_656 ?
C4 C3 Fe1 126.06(19) . . ?
C5 C3 Fe1 69.71(16) 5_656 . ?
C5 C3 C4 126.2(3) 5_656 . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 Fe1 70.39(16) 5_656 . ?
C3 C5 Fe1 70.39(16) 2_656 . ?
C3 C5 C3 108.4(3) 5_656 2_656 ?
C3 C5 C6 125.79(15) 5_656 . ?
C3 C5 C6 125.79(15) 2_656 . ?
C6 C5 Fe1 127.1(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
Fe1 C1 C3 C4 121.4(3) . . . . ?
Fe1 C1 C3 C5 -60.44(19) . . . 5_656 ?
C1 C1 C3 Fe1 59.84(7) 6 . . . ?
C1 C1 C3 C4 -178.8(2) 6 . . . ?
C1 C1 C3 C5 -0.6(2) 6 . . 5_656 ?
C2 C1 C3 Fe1 -123.1(2) . . . . ?
C2 C1 C3 C4 -1.6(4) . . . . ?
C2 C1 C3 C5 176.5(3) . . . 5_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tetant_a
_database_code_depnum_ccdc_archive 'CCDC 2476294'
loop_
_audit_author_name
_audit_author_address
'Jayanta Samanta'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2025-07-27 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2025-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H27 N6, C14 H10, 3(F6 P)'
_chemical_formula_sum            'C38 H37 F18 N6 P3'
_chemical_formula_weight         1012.64
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.650(6)
_cell_length_b                   24.299(9)
_cell_length_c                   13.101(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.995(11)
_cell_angle_gamma                90
_cell_volume                     4354(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    675
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.36
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48675
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.845
_diffrn_reflns_theta_min         1.979
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5596
_reflns_number_total             9069
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         9069
_refine_ls_number_restraints     327
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0854
_refine_ls_restrained_S_all      1.176
_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)+(0.0939P)²+5.4718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2363
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P3-F17 \\sim P3-F18A
 with sigma of 0.02
 F17-F17A \\sim F18A-F17A
 with sigma of 0.02
 F18A-F16 \\sim F18A-F13A \\sim F18A-F15 \\sim F18A-F14A \\sim F16-F13A \\sim
F16-F15 \\sim F16-F14A ~
 F16A-F17A \\sim F16A-F13 \\sim F15A-F18 \\sim F14-F17 \\sim F14-F17A \\sim
F14-F13 \\sim F17-F17A ~
 F17-F13 \\sim F15-F14A \\sim F17A-F13
 with sigma of 0.04
 P3-F18A \\sim P3-F16 \\sim P3-F13A \\sim P3-F16A \\sim P3-F15A \\sim P3-F14
\\sim P3-F17 \\sim P3-F18 ~
 P3-F15 \\sim P3-F14A \\sim P3-F17A \\sim P3-F13
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P3 \\sim F13 \\sim F13A \\sim F14 \\sim F14A \\sim F15 \\sim F15A \\sim F16
\\sim F16A \\sim F17 \\sim F17A \\sim F18 \\sim F18A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(P3) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F18)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14A) \\sim Ueq,
Uanis(F16A) \\sim Ueq, Uanis(F17A) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F13A)
\\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F18A) \\sim Ueq: with sigma of 0.04 and
sigma for terminal atoms of 0.04
4. Others
 Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B), C23(H23A,H23B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28),
  C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.15519(19) 0.24924(12) 0.5348(2) 0.0374(6) Uani 1 1 d . . . . .
N2 N 0.0099(2) 0.19613(12) 0.4706(2) 0.0381(7) Uani 1 1 d . . . . .
N3 N 0.0001(2) 0.29348(12) 0.4699(2) 0.0387(7) Uani 1 1 d . . . . .
N4 N 0.2370(2) 0.44966(13) 0.5694(3) 0.0504(8) Uani 1 1 d . . . . .
N5 N 0.2728(3) 0.05506(14) 0.5989(3) 0.0536(8) Uani 1 1 d . . . . .
N6 N -0.3486(2) 0.23327(14) 0.3120(2) 0.0487(8) Uani 1 1 d . . . . .
C1 C 0.0981(2) 0.29389(14) 0.5113(2) 0.0355(7) Uani 1 1 d . . . . .
C2 C 0.1065(2) 0.20156(14) 0.5144(2) 0.0356(7) Uani 1 1 d . . . . .
C3 C -0.0395(2) 0.24352(14) 0.4498(2) 0.0343(7) Uani 1 1 d . . . . .
C4 C 0.1471(2) 0.34872(14) 0.5319(3) 0.0381(8) Uani 1 1 d . . . . .
C5 C 0.0945(3) 0.39590(17) 0.5317(4) 0.0601(11) Uani 1 1 d . . . . .
H5 H 0.027776 0.393886 0.518046 0.072 Uiso 1 1 calc R U . . .
C6 C 0.1412(3) 0.44545(18) 0.5516(5) 0.0728(14) Uani 1 1 d . . . . .
H6 H 0.105859 0.477066 0.552877 0.087 Uiso 1 1 calc R U . . .
C7 C 0.2887(3) 0.40488(17) 0.5695(3) 0.0523(10) Uani 1 1 d . . . . .
H7 H 0.355067 0.408055 0.581954 0.063 Uiso 1 1 calc R U . . .
C8 C 0.2458(3) 0.35424(17) 0.5515(3) 0.0498(9) Uani 1 1 d . . . . .
H8 H 0.283220 0.323202 0.552446 0.060 Uiso 1 1 calc R U . . .
C9 C 0.2857(4) 0.50524(18) 0.5880(4) 0.0738(14) Uani 1 1 d . . . . .
H9A H 0.355313 0.500318 0.604802 0.089 Uiso 1 1 calc R U . . .
H9B H 0.260142 0.526564 0.521177 0.089 Uiso 1 1 calc R U . . .
C10 C 0.2709(5) 0.5362(3) 0.6774(6) 0.120(2) Uani 1 1 d . . . . .
H10A H 0.203391 0.546529 0.656143 0.180 Uiso 1 1 calc R U . . .
H10B H 0.310834 0.568712 0.692600 0.180 Uiso 1 1 calc R U . . .
H10C H 0.288857 0.513621 0.741687 0.180 Uiso 1 1 calc R U . . .
C11 C 0.1650(2) 0.14987(14) 0.5442(3) 0.0384(8) Uani 1 1 d . . . . .
C12 C 0.2655(3) 0.15134(17) 0.5921(4) 0.0599(11) Uani 1 1 d . . . . .
H12 H 0.297985 0.184951 0.606084 0.072 Uiso 1 1 calc R U . . .
C13 C 0.3173(3) 0.10337(19) 0.6189(4) 0.0650(12) Uani 1 1 d . . . . .
H13 H 0.385075 0.104711 0.651778 0.078 Uiso 1 1 calc R U . . .
C14 C 0.1753(4) 0.05232(18) 0.5540(4) 0.0725(14) Uani 1 1 d . . . . .
H14 H 0.144725 0.018131 0.541564 0.087 Uiso 1 1 calc R U . . .
C15 C 0.1198(3) 0.09919(17) 0.5260(4) 0.0617(11) Uani 1 1 d . . . . .
H15 H 0.052078 0.096788 0.494978 0.074 Uiso 1 1 calc R U . . .
C16 C 0.3326(4) 0.00297(19) 0.6282(4) 0.0728(13) Uani 1 1 d . . . . .
H16A H 0.296542 -0.026707 0.581587 0.087 Uiso 1 1 calc R U . . .
H16B H 0.392836 0.008171 0.614345 0.087 Uiso 1 1 calc R U . . .
C17 C 0.3560(5) -0.0124(3) 0.7410(5) 0.112(2) Uani 1 1 d . . . . .
H17A H 0.394650 -0.045428 0.756042 0.169 Uiso 1 1 calc R U . . .
H17B H 0.296679 -0.018838 0.754535 0.169 Uiso 1 1 calc R U . . .
H17C H 0.392250 0.016660 0.787499 0.169 Uiso 1 1 calc R U . . .
C18 C -0.1484(2) 0.24006(14) 0.4002(3) 0.0372(8) Uani 1 1 d . . . . .
C19 C -0.1946(3) 0.19039(16) 0.3625(3) 0.0467(9) Uani 1 1 d . . . . .
H19 H -0.157813 0.158703 0.366930 0.056 Uiso 1 1 calc R U . . .
C20 C -0.2945(3) 0.18799(17) 0.3187(3) 0.0522(10) Uani 1 1 d . . . . .
H20 H -0.325215 0.154564 0.293424 0.063 Uiso 1 1 calc R U . . .
C21 C -0.3054(3) 0.28179(17) 0.3471(3) 0.0485(9) Uani 1 1 d . . . . .
H21 H -0.343681 0.312964 0.341512 0.058 Uiso 1 1 calc R U . . .
C22 C -0.2058(3) 0.28621(15) 0.3911(3) 0.0438(8) Uani 1 1 d . . . . .
H22 H -0.176797 0.320213 0.414760 0.053 Uiso 1 1 calc R U . . .
C23 C -0.4580(3) 0.2292(2) 0.2683(4) 0.0688(13) Uani 1 1 d . . . . .
H23A H -0.476886 0.191054 0.251516 0.083 Uiso 1 1 calc R U . . .
H23B H -0.482669 0.241295 0.324106 0.083 Uiso 1 1 calc R U . . .
C24 C -0.5030(3) 0.2629(2) 0.1687(5) 0.0902(17) Uani 1 1 d . . . . .
H24A H -0.477681 0.251677 0.113742 0.135 Uiso 1 1 calc R U . . .
H24B H -0.487913 0.301031 0.185966 0.135 Uiso 1 1 calc R U . . .
H24C H -0.572636 0.257937 0.141703 0.135 Uiso 1 1 calc R U . . .
C25 C 0.1122(4) 0.1962(2) 0.2659(3) 0.0668(13) Uani 1 1 d . . . . .
H25 H 0.088844 0.160251 0.256417 0.080 Uiso 1 1 calc R U . . .
C26 C 0.2091(4) 0.2055(3) 0.3063(4) 0.0814(17) Uani 1 1 d . . . . .
H26 H 0.251772 0.175696 0.323886 0.098 Uiso 1 1 calc R U . . .
C27 C 0.2472(4) 0.2591(3) 0.3226(4) 0.0757(15) Uani 1 1 d . . . . .
H27 H 0.314552 0.264398 0.350486 0.091 Uiso 1 1 calc R U . . .
C28 C 0.1866(3) 0.3034(2) 0.2979(3) 0.0633(12) Uani 1 1 d . . . . .
H28 H 0.212905 0.338662 0.309541 0.076 Uiso 1 1 calc R U . . .
C29 C 0.0836(3) 0.29635(17) 0.2545(3) 0.0475(9) Uani 1 1 d . . . . .
C30 C 0.0445(3) 0.24142(17) 0.2372(3) 0.0481(9) Uani 1 1 d . . . . .
C31 C -0.1208(3) 0.2780(2) 0.1659(3) 0.0552(11) Uani 1 1 d . . . . .
C32 C -0.2251(4) 0.2707(3) 0.1197(3) 0.0725(14) Uani 1 1 d . . . . .
H32 H -0.251017 0.235286 0.107676 0.087 Uiso 1 1 calc R U . . .
C33 C -0.2853(4) 0.3142(4) 0.0937(4) 0.0909(19) Uani 1 1 d . . . . .
H33 H -0.352540 0.308675 0.063537 0.109 Uiso 1 1 calc R U . . .
C34 C -0.2481(4) 0.3678(3) 0.1114(4) 0.096(2) Uani 1 1 d . . . . .
H34 H -0.291145 0.397353 0.092221 0.116 Uiso 1 1 calc R U . . .
C35 C -0.1510(4) 0.3775(2) 0.1558(4) 0.0796(15) Uani 1 1 d . . . . .
H35 H -0.128289 0.413524 0.168058 0.096 Uiso 1 1 calc R U . . .
C36 C -0.0822(3) 0.33233(19) 0.1844(3) 0.0557(10) Uani 1 1 d . . . . .
C37 C -0.0562(3) 0.23385(19) 0.1939(3) 0.0559(10) Uani 1 1 d . . . . .
H37 H -0.081045 0.198224 0.183315 0.067 Uiso 1 1 calc R U . . .
C38 C 0.0182(3) 0.34066(18) 0.2280(3) 0.0524(10) Uani 1 1 d . . . . .
H38 H 0.042439 0.376399 0.239702 0.063 Uiso 1 1 calc R U . . .
P3 P -0.47557(11) 0.37374(6) 0.47139(12) 0.0758(4) Uani 1 1 d D U . . .
F13 F -0.4589(8) 0.3840(4) 0.3625(7) 0.118(4) Uani 0.620(13) 1 d D U P A 1
F13A F -0.4916(17) 0.3652(10) 0.3468(9) 0.170(9) Uani 0.380(13) 1 d D U P A 2
F14 F -0.4958(11) 0.3697(6) 0.5747(9) 0.159(6) Uani 0.620(13) 1 d D U P A 1
F14A F -0.4601(16) 0.3687(7) 0.5991(9) 0.127(8) Uani 0.380(13) 1 d D U P A 2
F15 F -0.5894(5) 0.3820(7) 0.4080(7) 0.146(4) Uani 0.620(13) 1 d D U P A 1
F15A F -0.531(2) 0.4276(7) 0.4656(19) 0.158(7) Uani 0.380(13) 1 d D U P A 2
F16 F -0.4782(12) 0.3104(3) 0.4525(11) 0.152(5) Uani 0.620(13) 1 d D U P A 1
F16A F -0.5713(9) 0.3421(8) 0.459(2) 0.169(7) Uani 0.380(13) 1 d D U P A 2
F17 F -0.3616(6) 0.3682(6) 0.5249(10) 0.171(5) Uani 0.620(13) 1 d D U P A 1
F17A F -0.4178(13) 0.3178(6) 0.4967(14) 0.110(6) Uani 0.380(13) 1 d D U P A 2
F18 F -0.4633(10) 0.4374(3) 0.4844(8) 0.127(3) Uani 0.620(13) 1 d D U P A 1
F18A F -0.3722(12) 0.3988(10) 0.5020(18) 0.207(11) Uani 0.380(13) 1 d D U P A 2
P1 P 0.54795(9) -0.09862(6) 0.59641(11) 0.0670(4) Uani 1 1 d . . . . .
F1 F 0.6522(2) -0.08395(16) 0.5950(3) 0.1188(13) Uani 1 1 d . . . . .
F2 F 0.4432(2) -0.11376(16) 0.5996(3) 0.1012(10) Uani 1 1 d . . . . .
F3 F 0.5519(3) -0.15488(16) 0.5424(3) 0.1286(14) Uani 1 1 d . . . . .
F4 F 0.5984(2) -0.1270(2) 0.7098(3) 0.1274(15) Uani 1 1 d . . . . .
F5 F 0.5457(3) -0.04336(19) 0.6568(5) 0.175(2) Uani 1 1 d . . . . .
F6 F 0.4965(3) -0.0733(2) 0.4821(4) 0.182(2) Uani 1 1 d . . . . .
P2 P -0.04889(13) 0.02770(7) 0.23503(14) 0.0955(5) Uani 1 1 d . . . . .
F7 F 0.0051(4) -0.0147(2) 0.1801(4) 0.1550(17) Uani 1 1 d . . . . .
F8 F -0.0955(5) 0.0653(2) 0.2961(5) 0.205(3) Uani 1 1 d . . . . .
F9 F 0.0465(4) 0.0627(2) 0.2749(4) 0.186(2) Uani 1 1 d . . . . .
F10 F -0.0829(4) 0.0579(2) 0.1241(4) 0.178(2) Uani 1 1 d . . . . .
F11 F -0.1378(3) -0.0117(2) 0.1953(4) 0.1476(17) Uani 1 1 d . . . . .
F12 F -0.0045(4) -0.0065(2) 0.3451(3) 0.1469(16) 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 1.337(4) . ?
N1 C2 1.336(4) . ?
N2 C2 1.330(4) . ?
N2 C3 1.335(4) . ?
N3 C1 1.341(4) . ?
N3 C3 1.331(4) . ?
N4 C6 1.341(5) . ?
N4 C7 1.326(5) . ?
N4 C9 1.506(5) . ?
N5 C13 1.323(5) . ?
N5 C14 1.337(5) . ?
N5 C16 1.509(5) . ?
N6 C20 1.340(5) . ?
N6 C21 1.340(5) . ?
N6 C23 1.499(5) . ?
C1 C4 1.492(5) . ?
C2 C11 1.491(5) . ?
C3 C18 1.493(5) . ?
C4 C5 1.381(5) . ?
C4 C8 1.381(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.363(6) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.472(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.379(5) . ?
C11 C15 1.378(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.371(6) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.442(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.386(5) . ?
C18 C22 1.381(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.368(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.367(5) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.481(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.344(7) . ?
C25 C30 1.437(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.405(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.357(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.420(6) . ?
C29 C30 1.438(6) . ?
C29 C38 1.400(6) . ?
C30 C37 1.390(6) . ?
C31 C32 1.438(6) . ?
C31 C36 1.423(6) . ?
C31 C37 1.390(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.341(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.399(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.350(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.446(6) . ?
C36 C38 1.388(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
P3 F13 1.551(6) . ?
P3 F13A 1.578(11) . ?
P3 F14 1.489(7) . ?
P3 F14A 1.611(11) . ?
P3 F15 1.587(7) . ?
P3 F15A 1.531(10) . ?
P3 F16 1.556(8) . ?
P3 F16A 1.556(10) . ?
P3 F17 1.568(8) . ?
P3 F17A 1.573(9) . ?
P3 F18 1.559(7) . ?
P3 F18A 1.545(11) . ?
P1 F1 1.575(3) . ?
P1 F2 1.593(3) . ?
P1 F3 1.550(4) . ?
P1 F4 1.562(3) . ?
P1 F5 1.564(4) . ?
P1 F6 1.543(4) . ?
P2 F7 1.617(5) . ?
P2 F8 1.527(5) . ?
P2 F9 1.557(4) . ?
P2 F10 1.542(5) . ?
P2 F11 1.548(4) . ?
P2 F12 1.587(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
C2 N1 C1 114.4(3) . . ?
C2 N2 C3 114.7(3) . . ?
C3 N3 C1 114.5(3) . . ?
C6 N4 C9 120.2(4) . . ?
C7 N4 C6 120.0(3) . . ?
C7 N4 C9 119.9(4) . . ?
C13 N5 C14 120.3(3) . . ?
C13 N5 C16 119.6(4) . . ?
C14 N5 C16 120.1(4) . . ?
C20 N6 C23 119.8(4) . . ?
C21 N6 C20 120.3(3) . . ?
C21 N6 C23 119.9(3) . . ?
N1 C1 N3 125.3(3) . . ?
N1 C1 C4 117.5(3) . . ?
N3 C1 C4 117.1(3) . . ?
N1 C2 C11 117.6(3) . . ?
N2 C2 N1 125.6(3) . . ?
N2 C2 C11 116.9(3) . . ?
N2 C3 C18 117.2(3) . . ?
N3 C3 N2 125.5(3) . . ?
N3 C3 C18 117.4(3) . . ?
C5 C4 C1 120.6(3) . . ?
C5 C4 C8 117.8(3) . . ?
C8 C4 C1 121.6(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
N4 C6 C5 121.5(4) . . ?
N4 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N4 C7 H7 119.6 . . ?
N4 C7 C8 120.9(4) . . ?
C8 C7 H7 119.6 . . ?
C4 C8 H8 119.8 . . ?
C7 C8 C4 120.4(4) . . ?
C7 C8 H8 119.8 . . ?
N4 C9 H9A 109.0 . . ?
N4 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 N4 113.0(4) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 121.1(3) . . ?
C15 C11 C2 120.8(3) . . ?
C15 C11 C12 118.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
N5 C13 C12 121.1(4) . . ?
N5 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
N5 C14 H14 119.5 . . ?
N5 C14 C15 120.9(4) . . ?
C15 C14 H14 119.5 . . ?
C11 C15 H15 120.2 . . ?
C14 C15 C11 119.7(4) . . ?
C14 C15 H15 120.2 . . ?
N5 C16 H16A 109.1 . . ?
N5 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 N5 112.4(4) . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C3 120.9(3) . . ?
C22 C18 C3 121.0(3) . . ?
C22 C18 C19 118.1(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
N6 C20 C19 120.7(4) . . ?
N6 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
N6 C21 H21 119.5 . . ?
N6 C21 C22 121.1(4) . . ?
C22 C21 H21 119.5 . . ?
C18 C22 H22 120.1 . . ?
C21 C22 C18 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
N6 C23 H23A 109.2 . . ?
N6 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 N6 112.2(4) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C30 120.5(5) . . ?
C30 C25 H25 119.8 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.5(5) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(5) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.7(5) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 118.8(4) . . ?
C38 C29 C28 122.8(4) . . ?
C38 C29 C30 118.4(4) . . ?
C25 C30 C29 118.0(4) . . ?
C37 C30 C25 122.5(4) . . ?
C37 C30 C29 119.5(4) . . ?
C36 C31 C32 118.9(5) . . ?
C37 C31 C32 122.4(5) . . ?
C37 C31 C36 118.7(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(6) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(5) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.5(6) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(6) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 117.6(4) . . ?
C38 C36 C31 120.2(4) . . ?
C38 C36 C35 122.2(5) . . ?
C30 C37 H37 119.0 . . ?
C31 C37 C30 121.9(4) . . ?
C31 C37 H37 119.0 . . ?
C29 C38 H38 119.3 . . ?
C36 C38 C29 121.3(4) . . ?
C36 C38 H38 119.3 . . ?
F13 P3 F15 88.9(5) . . ?
F13 P3 F16 90.9(6) . . ?
F13 P3 F17 86.1(6) . . ?
F13 P3 F18 83.8(6) . . ?
F13A P3 F14A 168.1(11) . . ?
F14 P3 F13 174.1(7) . . ?
F14 P3 F15 88.2(6) . . ?
F14 P3 F16 94.5(8) . . ?
F14 P3 F17 96.6(7) . . ?
F14 P3 F18 91.0(8) . . ?
F15A P3 F13A 100.5(10) . . ?
F15A P3 F14A 89.4(11) . . ?
F15A P3 F16A 88.4(10) . . ?
F15A P3 F17A 170.8(9) . . ?
F15A P3 F18A 97.6(12) . . ?
F16 P3 F15 94.5(7) . . ?
F16 P3 F17 87.1(6) . . ?
F16 P3 F18 173.3(6) . . ?
F16A P3 F13A 91.8(12) . . ?
F16A P3 F14A 81.9(10) . . ?
F16A P3 F17A 89.5(8) . . ?
F17 P3 F15 174.8(6) . . ?
F17A P3 F13A 88.5(9) . . ?
F17A P3 F14A 81.4(10) . . ?
F18 P3 F15 89.5(6) . . ?
F18 P3 F17 88.5(6) . . ?
F18A P3 F13A 95.1(11) . . ?
F18A P3 F14A 90.0(9) . . ?
F18A P3 F16A 169.9(11) . . ?
F18A P3 F17A 83.3(10) . . ?
F1 P1 F2 179.2(2) . . ?
F3 P1 F1 90.0(2) . . ?
F3 P1 F2 90.1(2) . . ?
F3 P1 F4 87.9(3) . . ?
F3 P1 F5 177.1(3) . . ?
F4 P1 F1 88.9(2) . . ?
F4 P1 F2 90.27(19) . . ?
F4 P1 F5 89.2(3) . . ?
F5 P1 F1 90.5(2) . . ?
F5 P1 F2 89.4(2) . . ?
F6 P1 F1 92.1(2) . . ?
F6 P1 F2 88.7(2) . . ?
F6 P1 F3 89.6(3) . . ?
F6 P1 F4 177.3(3) . . ?
F6 P1 F5 93.3(4) . . ?
F8 P2 F7 175.2(3) . . ?
F8 P2 F9 90.8(3) . . ?
F8 P2 F10 98.9(4) . . ?
F8 P2 F11 93.7(3) . . ?
F8 P2 F12 87.2(3) . . ?
F9 P2 F7 88.5(3) . . ?
F9 P2 F12 87.4(3) . . ?
F10 P2 F7 85.9(3) . . ?
F10 P2 F9 90.3(3) . . ?
F10 P2 F11 91.6(3) . . ?
F10 P2 F12 173.5(3) . . ?
F11 P2 F7 86.8(3) . . ?
F11 P2 F9 174.7(3) . . ?
F11 P2 F12 90.2(3) . . ?
F12 P2 F7 88.0(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
N1 C1 C4 C5 -166.3(3) . . . . ?
N1 C1 C4 C8 13.8(5) . . . . ?
N1 C2 C11 C12 0.6(5) . . . . ?
N1 C2 C11 C15 179.7(3) . . . . ?
N2 C2 C11 C12 -178.7(3) . . . . ?
N2 C2 C11 C15 0.4(5) . . . . ?
N2 C3 C18 C19 -9.5(4) . . . . ?
N2 C3 C18 C22 170.3(3) . . . . ?
N3 C1 C4 C5 14.1(5) . . . . ?
N3 C1 C4 C8 -165.8(3) . . . . ?
N3 C3 C18 C19 170.7(3) . . . . ?
N3 C3 C18 C22 -9.5(4) . . . . ?
N4 C7 C8 C4 0.6(6) . . . . ?
N5 C14 C15 C11 0.1(7) . . . . ?
N6 C21 C22 C18 -0.4(5) . . . . ?
C1 N1 C2 N2 2.5(4) . . . . ?
C1 N1 C2 C11 -176.7(3) . . . . ?
C1 N3 C3 N2 2.1(4) . . . . ?
C1 N3 C3 C18 -178.1(3) . . . . ?
C1 C4 C5 C6 179.5(4) . . . . ?
C1 C4 C8 C7 179.6(3) . . . . ?
C2 N1 C1 N3 -0.4(4) . . . . ?
C2 N1 C1 C4 -180.0(3) . . . . ?
C2 N2 C3 N3 -0.4(4) . . . . ?
C2 N2 C3 C18 179.8(3) . . . . ?
C2 C11 C12 C13 179.8(4) . . . . ?
C2 C11 C15 C14 179.9(4) . . . . ?
C3 N2 C2 N1 -2.1(4) . . . . ?
C3 N2 C2 C11 177.1(3) . . . . ?
C3 N3 C1 N1 -1.7(4) . . . . ?
C3 N3 C1 C4 177.9(3) . . . . ?
C3 C18 C19 C20 179.1(3) . . . . ?
C3 C18 C22 C21 -178.9(3) . . . . ?
C4 C5 C6 N4 1.3(8) . . . . ?
C5 C4 C8 C7 -0.3(6) . . . . ?
C6 N4 C7 C8 0.1(6) . . . . ?
C6 N4 C9 C10 54.5(7) . . . . ?
C7 N4 C6 C5 -1.0(7) . . . . ?
C7 N4 C9 C10 -126.2(5) . . . . ?
C8 C4 C5 C6 -0.6(6) . . . . ?
C9 N4 C6 C5 178.3(5) . . . . ?
C9 N4 C7 C8 -179.2(4) . . . . ?
C11 C12 C13 N5 0.6(7) . . . . ?
C12 C11 C15 C14 -1.0(6) . . . . ?
C13 N5 C14 C15 1.2(7) . . . . ?
C13 N5 C16 C17 84.3(6) . . . . ?
C14 N5 C13 C12 -1.5(7) . . . . ?
C14 N5 C16 C17 -95.1(6) . . . . ?
C15 C11 C12 C13 0.7(6) . . . . ?
C16 N5 C13 C12 179.1(4) . . . . ?
C16 N5 C14 C15 -179.4(4) . . . . ?
C18 C19 C20 N6 -0.1(6) . . . . ?
C19 C18 C22 C21 0.9(5) . . . . ?
C20 N6 C21 C22 -0.4(5) . . . . ?
C20 N6 C23 C24 -119.1(5) . . . . ?
C21 N6 C20 C19 0.7(6) . . . . ?
C21 N6 C23 C24 62.9(5) . . . . ?
C22 C18 C19 C20 -0.6(5) . . . . ?
C23 N6 C20 C19 -177.3(4) . . . . ?
C23 N6 C21 C22 177.5(3) . . . . ?
C25 C26 C27 C28 0.2(7) . . . . ?
C25 C30 C37 C31 -179.6(3) . . . . ?
C26 C25 C30 C29 -0.8(5) . . . . ?
C26 C25 C30 C37 179.2(4) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C27 C28 C29 C38 179.9(4) . . . . ?
C28 C29 C30 C25 0.6(5) . . . . ?
C28 C29 C30 C37 -179.5(3) . . . . ?
C28 C29 C38 C36 179.2(3) . . . . ?
C29 C30 C37 C31 0.4(5) . . . . ?
C30 C25 C26 C27 0.5(6) . . . . ?
C30 C29 C38 C36 -0.9(5) . . . . ?
C31 C32 C33 C34 -0.3(7) . . . . ?
C31 C36 C38 C29 0.1(5) . . . . ?
C32 C31 C36 C35 0.3(5) . . . . ?
C32 C31 C36 C38 -179.4(3) . . . . ?
C32 C31 C37 C30 179.1(3) . . . . ?
C32 C33 C34 C35 -0.5(8) . . . . ?
C33 C34 C35 C36 1.3(8) . . . . ?
C34 C35 C36 C31 -1.1(6) . . . . ?
C34 C35 C36 C38 178.5(4) . . . . ?
C35 C36 C38 C29 -179.6(4) . . . . ?
C36 C31 C32 C33 0.4(6) . . . . ?
C36 C31 C37 C30 -1.2(5) . . . . ?
C37 C31 C32 C33 180.0(4) . . . . ?
C37 C31 C36 C35 -179.3(3) . . . . ?
C37 C31 C36 C38 1.0(5) . . . . ?
C38 C29 C30 C25 -179.3(3) . . . . ?
C38 C29 C30 C37 0.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_TETPTPHEN
_database_code_depnum_ccdc_archive 'CCDC 2476295'
loop_
_audit_author_name
_audit_author_address
'Jayanta Samanta'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2025-07-27 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2025-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H27 N6, C14 H10, 3(F6 P)'
_chemical_formula_sum            'C38 H37 F18 N6 P3'
_chemical_formula_weight         1012.64
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   6.5813(4)
_cell_length_b                   26.6373(16)
_cell_length_c                   24.8163(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.357(2)
_cell_angle_gamma                90
_cell_volume                     4349.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5639
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1259 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.7567.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            65769
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.108
_diffrn_reflns_theta_max         25.108
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4938
_reflns_number_total             7743
_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       'SAINT V8.40E (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40E (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         7743
_refine_ls_number_restraints     2146
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.1289
_refine_ls_restrained_S_all      2.382
_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)+(0.1069P)²+12.7925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2935
_refine_ls_wR_factor_ref         0.3254
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-C27 \\sim C28A-C27A
 with sigma of 0.02
 C28-C35 \\sim C28A-C35A
 with sigma of 0.02
 C27-C26 \\sim C27A-C26A
 with sigma of 0.02
 C26-C25 \\sim C26A-C25A
 with sigma of 0.02
 C25-C36 \\sim C25A-C36A
 with sigma of 0.02
 C36-C35 \\sim C36A-C35A
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C35-C34 \\sim C35A-C34A
 with sigma of 0.02
 C34-C29 \\sim C34A-C29A
 with sigma of 0.02
 C34-C33 \\sim C34A-C33A
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C33-C32 \\sim C33A-C32A
 with sigma of 0.02
 C33-C38 \\sim C33A-C38A
 with sigma of 0.02
 C31-C30 \\sim C31A-C30A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C28-C26 \\sim C28A-C26A
 with sigma of 0.04
 C28-C36 \\sim C28A-C36A
 with sigma of 0.04
 C28-C34 \\sim C28A-C34A
 with sigma of 0.04
 C27-C25 \\sim C27A-C25A
 with sigma of 0.04
 C27-C35 \\sim C27A-C35A
 with sigma of 0.04
 C26-C36 \\sim C26A-C36A
 with sigma of 0.04
 C25-C35 \\sim C25A-C35A
 with sigma of 0.04
 C25-C37 \\sim C25A-C37A
 with sigma of 0.04
 C36-C34 \\sim C36A-C34A
 with sigma of 0.04
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 C35-C29 \\sim C35A-C29A
 with sigma of 0.04
 C35-C33 \\sim C35A-C33A
 with sigma of 0.04
 C34-C30 \\sim C34A-C30A
 with sigma of 0.04
 C34-C32 \\sim C34A-C32A
 with sigma of 0.04
 C34-C38 \\sim C34A-C38A
 with sigma of 0.04
 C37-C33 \\sim C37A-C33A
 with sigma of 0.04
 C29-C33 \\sim C29A-C33A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C33-C31 \\sim C33A-C31A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C32-C38 \\sim C32A-C38A
 with sigma of 0.04
 P2-F13 \\sim P2-F13A
 with sigma of 0.02
 P2-F18 \\sim P2-F18A
 with sigma of 0.02
 P2-F16 \\sim P2-F16A
 with sigma of 0.02
 P2-F17 \\sim P2-F17A
 with sigma of 0.02
 P2-F15 \\sim P2-F15A
 with sigma of 0.02
 P2-F14 \\sim P2-F14A
 with sigma of 0.02
 F17A-F18A \\sim F17A-F16A \\sim F17A-F14A \\sim F17A-F13A \\sim F17-F18 \\sim
F17-F16 \\sim F17-F14 ~
 F17-F13 \\sim F15-F18 \\sim F15-F16 \\sim F15-F14 \\sim F15-F13 \\sim
F15A-F18A \\sim F15A-F16A \\sim F15A-
 F14A \\sim F15A-F13A \\sim F18A-F14A \\sim F18A-F13A \\sim F18-F14 \\sim
F18-F13 \\sim F16-F14 \\sim F16-
 F13 \\sim F16A-F14A \\sim F16A-F13A \\sim F14-F13 \\sim F14A-F13A
 with sigma of 0.04
 P2-F17A \\sim P2-F17 \\sim P2-F15 \\sim P2-F15A \\sim P2-F18A \\sim P2-F18
\\sim P2-F16 \\sim P2-F16A ~
 P2-F14 \\sim P2-F14A \\sim P2-F13A \\sim P2-F13
 with sigma of 0.02
 P3-F9 \\sim P3-F7A
 with sigma of 0.02
 P3-F7 \\sim P3-F10A
 with sigma of 0.02
 P3-F11 \\sim P3-F8A
 with sigma of 0.02
 P3-F8 \\sim P3-F12A
 with sigma of 0.02
 P3-F10 \\sim P3-F9A
 with sigma of 0.02
 P3-F12 \\sim P3-F11A
 with sigma of 0.02
 F10-F8 \\sim F10-F7 \\sim F10-F11 \\sim F10-F9 \\sim F12A-F9A \\sim F12A-F11A
\\sim F12A-F8A \\sim F12A-
 F7A \\sim F9A-F8A \\sim F9A-F10A \\sim F9A-F7A \\sim F8-F12 \\sim F8-F11 \\sim
F8-F9 \\sim F11A-F8A \\sim F11A-
 F10A \\sim F11A-F7A \\sim F12-F7 \\sim F12-F11 \\sim F12-F9 \\sim F7-F11 \\sim
F7-F9 \\sim F8A-F10A \\sim F8A-
 F7A \\sim F11-F9 \\sim F10A-F7A
 with sigma of 0.04
 P3-F10 \\sim P3-F12A \\sim P3-F9A \\sim P3-F8 \\sim P3-F11A \\sim P3-F12 \\sim
P3-F7 \\sim P3-F8A \\sim P3-
 F11 \\sim P3-F10A \\sim P3-F9 \\sim P3-F7A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C25A \\sim C26A
\\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A
\\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
P2 \\sim F13 \\sim F13A \\sim F14 \\sim F14A \\sim F15 \\sim F15A \\sim F16
\\sim F16A \\sim F17 \\sim F17A \\sim F18 \\sim F18A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
P3 \\sim F7 \\sim F7A \\sim F8 \\sim F8A \\sim F9 \\sim F9A \\sim F10 \\sim
F10A \\sim F11 \\sim F11A \\sim F12 \\sim F12A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C25A,
 C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F13, F13A, F14, F14A, F15, F15A, F16, F16A, F17, F17A, F18, F18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P3, F7, F7A, F8, F8A, F9, F9A, F10, F10A, F11, F11A, F12, F12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(C34A)=Sof(C35A)=Sof(C36A)=Sof(C37A)=
 Sof(H37A)=Sof(C38A)=Sof(H38A)=1-FVAR(1)
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(C35)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=FVAR(1)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(2)
 Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=FVAR(2)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(3)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B), C23(H23A,H23B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C37(H37), C38(H38), C25A(H25A),
 C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A),
 C32A(H32A), C37A(H37A), C38A(H38A)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C)
;
_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 0.5553(6) 0.74864(15) 0.29426(17) 0.0402(10) Uani 1 1 d . . . . .
N2 N 0.5661(6) 0.82551(15) 0.24617(17) 0.0392(10) Uani 1 1 d . . . . .
N3 N 0.5537(6) 0.74857(15) 0.19918(17) 0.0393(10) Uani 1 1 d . . . . .
N4 N 0.5290(7) 0.56746(17) 0.2448(2) 0.0572(13) Uani 1 1 d . . . . .
N5 N 0.5993(8) 0.8768(2) 0.4396(2) 0.0661(14) Uani 1 1 d . . . . .
N6 N 0.6042(8) 0.8737(2) 0.0518(2) 0.0646(14) Uani 1 1 d . . . . .
C1 C 0.5505(6) 0.72593(18) 0.2465(2) 0.0381(11) Uani 1 1 d . . . . .
C2 C 0.5638(6) 0.79867(17) 0.2916(2) 0.0342(11) Uani 1 1 d . . . . .
C3 C 0.5634(6) 0.79855(18) 0.2013(2) 0.0376(12) Uani 1 1 d . . . . .
C4 C 0.5407(7) 0.66989(19) 0.2466(2) 0.0417(12) Uani 1 1 d . . . . .
C5 C 0.5301(8) 0.6432(2) 0.1982(2) 0.0503(14) Uani 1 1 d . . . . .
H5 H 0.528153 0.660376 0.165527 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5226(9) 0.5927(2) 0.1986(3) 0.0562(15) Uani 1 1 d . . . . .
H6 H 0.512719 0.575258 0.166146 0.067 Uiso 1 1 calc R U . . .
C7 C 0.5390(9) 0.5910(2) 0.2917(3) 0.0590(16) Uani 1 1 d . . . . .
H7 H 0.543003 0.572526 0.323491 0.071 Uiso 1 1 calc R U . . .
C8 C 0.5437(8) 0.6429(2) 0.2940(2) 0.0491(14) Uani 1 1 d . . . . .
H8 H 0.548687 0.659283 0.327121 0.059 Uiso 1 1 calc R U . . .
C9 C 0.5248(12) 0.5107(2) 0.2446(3) 0.080(2) Uani 1 1 d . . . . .
H9A H 0.559433 0.498606 0.209145 0.097 Uiso 1 1 calc R U . . .
H9B H 0.626389 0.498205 0.270222 0.097 Uiso 1 1 calc R U . . .
C10 C 0.3292(13) 0.4913(3) 0.2584(4) 0.104(3) Uani 1 1 d . . . . .
H10A H 0.226818 0.505443 0.234803 0.156 Uiso 1 1 calc R U . . .
H10B H 0.300929 0.500036 0.295025 0.156 Uiso 1 1 calc R U . . .
H10C H 0.329195 0.455417 0.254696 0.156 Uiso 1 1 calc R U . . .
C11 C 0.5707(7) 0.8261(2) 0.3438(2) 0.0430(12) Uani 1 1 d . . . . .
C12 C 0.5728(12) 0.8014(3) 0.3917(3) 0.077(2) Uani 1 1 d . . . . .
H12 H 0.564938 0.766591 0.392110 0.092 Uiso 1 1 calc R U . . .
C13 C 0.5860(14) 0.8269(3) 0.4391(3) 0.090(3) Uani 1 1 d . . . . .
H13 H 0.585877 0.809316 0.471492 0.108 Uiso 1 1 calc R U . . .
C14 C 0.5933(12) 0.9018(3) 0.3943(3) 0.077(2) Uani 1 1 d . . . . .
H14 H 0.598558 0.936706 0.394940 0.093 Uiso 1 1 calc R U . . .
C15 C 0.5796(11) 0.8775(2) 0.3461(3) 0.0696(19) Uani 1 1 d . . . . .
H15 H 0.576121 0.896051 0.314264 0.084 Uiso 1 1 calc R U . . .
C16 C 0.6168(14) 0.9044(3) 0.4925(3) 0.099(3) Uani 1 1 d . . . . .
H16A H 0.704023 0.885594 0.517311 0.119 Uiso 1 1 calc R U . . .
H16B H 0.678267 0.936970 0.486893 0.119 Uiso 1 1 calc R U . . .
C17 C 0.4156(19) 0.9109(5) 0.5162(4) 0.169(6) Uani 1 1 d . . . . .
H17A H 0.311930 0.901571 0.490209 0.253 Uiso 1 1 calc R U . . .
H17B H 0.397796 0.945436 0.526181 0.253 Uiso 1 1 calc R U . . .
H17C H 0.405678 0.890070 0.547547 0.253 Uiso 1 1 calc R U . . .
C18 C 0.5712(7) 0.82543(19) 0.1485(2) 0.0411(12) Uani 1 1 d . . . . .
C19 C 0.5811(12) 0.8766(2) 0.1453(3) 0.0714(19) Uani 1 1 d . . . . .
H19 H 0.576840 0.895790 0.176505 0.086 Uiso 1 1 calc R U . . .
C20 C 0.5972(12) 0.8993(2) 0.0970(3) 0.076(2) Uani 1 1 d . . . . .
H20 H 0.603477 0.934153 0.095649 0.091 Uiso 1 1 calc R U . . .
C21 C 0.5919(14) 0.8240(3) 0.0542(3) 0.090(2) Uani 1 1 d . . . . .
H21 H 0.594522 0.805593 0.022411 0.107 Uiso 1 1 calc R U . . .
C22 C 0.5758(12) 0.7994(3) 0.1014(3) 0.077(2) Uani 1 1 d . . . . .
H22 H 0.567886 0.764590 0.101743 0.092 Uiso 1 1 calc R U . . .
C23 C 0.6253(15) 0.9004(3) -0.0008(3) 0.102(3) Uani 1 1 d . . . . .
H23A H 0.681631 0.933604 0.005706 0.123 Uiso 1 1 calc R U . . .
H23B H 0.718841 0.882098 -0.023142 0.123 Uiso 1 1 calc R U . . .
C24 C 0.427(2) 0.9052(5) -0.0296(4) 0.163(5) Uani 1 1 d . . . . .
H24A H 0.440562 0.927517 -0.059658 0.244 Uiso 1 1 calc R U . . .
H24B H 0.328482 0.918383 -0.005485 0.244 Uiso 1 1 calc R U . . .
H24C H 0.383951 0.872790 -0.042277 0.244 Uiso 1 1 calc R U . . .
C25 C 0.038(2) 0.6315(4) 0.2376(5) 0.085(3) Uani 0.746(6) 1 d D U P A 1
H25 H 0.032204 0.607472 0.210461 0.102 Uiso 0.746(6) 1 calc R U P A 1
C26 C 0.040(2) 0.6197(5) 0.2877(6) 0.103(3) Uani 0.746(6) 1 d D U P A 1
H26 H 0.035846 0.585381 0.294710 0.123 Uiso 0.746(6) 1 calc R U P A 1
C27 C 0.0477(13) 0.6472(4) 0.3289(5) 0.085(3) Uani 0.746(6) 1 d D U P A 1
H27 H 0.048714 0.633667 0.363421 0.102 Uiso 0.746(6) 1 calc R U P A 1
C28 C 0.054(2) 0.6973(4) 0.3206(5) 0.066(2) Uani 0.746(6) 1 d D U P A 1
H28 H 0.058291 0.717771 0.350962 0.079 Uiso 0.746(6) 1 calc R U P A 1
C29 C 0.0683(16) 0.8094(4) 0.3049(4) 0.060(2) Uani 0.746(6) 1 d D U P A 1
H29 H 0.073212 0.796535 0.339791 0.072 Uiso 0.746(6) 1 calc R U P A 1
C30 C 0.066(2) 0.8569(4) 0.2993(5) 0.075(3) Uani 0.746(6) 1 d D U P A 1
H30 H 0.060416 0.877398 0.329507 0.090 Uiso 0.746(6) 1 calc R U P A 1
C31 C 0.073(2) 0.8772(4) 0.2509(6) 0.085(3) Uani 0.746(6) 1 d D U P A 1
H31 H 0.080308 0.912002 0.248377 0.103 Uiso 0.746(6) 1 calc R U P A 1
C32 C 0.069(2) 0.8502(5) 0.2047(5) 0.082(3) Uani 0.746(6) 1 d D U P A 1
H32 H 0.069290 0.866230 0.171474 0.099 Uiso 0.746(6) 1 calc R U P A 1
C33 C 0.0639(15) 0.7941(4) 0.2079(4) 0.065(2) Uani 0.746(6) 1 d D U P A 1
C34 C 0.0634(12) 0.7746(3) 0.2613(3) 0.0466(17) Uani 0.746(6) 1 d D U P A 1
C35 C 0.0546(10) 0.7213(3) 0.2703(3) 0.0541(17) Uani 0.746(6) 1 d D U P A 1
C36 C 0.0453(12) 0.6870(4) 0.2257(4) 0.075(2) Uani 0.746(6) 1 d D U P A 1
C37 C 0.0566(18) 0.7085(6) 0.1719(5) 0.083(3) Uani 0.746(6) 1 d D U P A 1
H37 H 0.062832 0.687064 0.142441 0.099 Uiso 0.746(6) 1 calc R U P A 1
C38 C 0.0583(12) 0.7563(5) 0.1637(4) 0.079(2) Uani 0.746(6) 1 d D U P A 1
H38 H 0.055981 0.767785 0.128304 0.095 Uiso 0.746(6) 1 calc R U P A 1
C25A C 0.038(8) 0.6336(9) 0.2604(12) 0.086(4) Uani 0.254(6) 1 d D U P A 2
H25A H 0.037075 0.608806 0.286790 0.103 Uiso 0.254(6) 1 calc R U P A 2
C26A C 0.037(5) 0.6233(11) 0.2102(13) 0.090(4) Uani 0.254(6) 1 d D U P A 2
H26A H 0.041410 0.588988 0.203624 0.107 Uiso 0.254(6) 1 calc R U P A 2
C27A C 0.033(4) 0.6482(10) 0.1684(12) 0.086(4) Uani 0.254(6) 1 d D U P A 2
H27A H 0.038604 0.634303 0.134157 0.103 Uiso 0.254(6) 1 calc R U P A 2
C28A C 0.017(7) 0.6982(11) 0.1780(12) 0.080(5) Uani 0.254(6) 1 d D U P A 2
H28A H -0.018362 0.718760 0.148973 0.096 Uiso 0.254(6) 1 calc R U P A 2
C29A C 0.067(6) 0.8011(12) 0.1853(11) 0.075(4) Uani 0.254(6) 1 d D U P A 2
H29A H 0.061184 0.783162 0.153099 0.090 Uiso 0.254(6) 1 calc R U P A 2
C30A C 0.086(7) 0.8467(12) 0.1842(12) 0.076(5) Uani 0.254(6) 1 d D U P A 2
H30A H 0.107189 0.862520 0.151373 0.091 Uiso 0.254(6) 1 calc R U P A 2
C31A C 0.076(7) 0.8741(11) 0.2280(11) 0.070(5) Uani 0.254(6) 1 d D U P A 2
H31A H 0.058538 0.908570 0.223935 0.084 Uiso 0.254(6) 1 calc R U P A 2
C32A C 0.090(7) 0.8553(10) 0.2795(11) 0.070(4) Uani 0.254(6) 1 d D U P A 2
H32A H 0.109692 0.876288 0.309100 0.084 Uiso 0.254(6) 1 calc R U P A 2
C33A C 0.071(6) 0.7983(9) 0.2864(9) 0.063(4) Uani 0.254(6) 1 d D U P A 2
C34A C 0.055(5) 0.7749(8) 0.2354(9) 0.064(3) Uani 0.254(6) 1 d D U P A 2
C35A C 0.051(4) 0.7210(8) 0.2277(9) 0.069(3) Uani 0.254(6) 1 d D U P A 2
C36A C 0.039(4) 0.6893(8) 0.2739(9) 0.078(3) Uani 0.254(6) 1 d D U P A 2
C37A C 0.047(7) 0.7139(10) 0.3268(12) 0.069(4) Uani 0.254(6) 1 d D U P A 2
H37A H 0.044180 0.693966 0.357476 0.083 Uiso 0.254(6) 1 calc R U P A 2
C38A C 0.059(3) 0.7627(8) 0.3329(9) 0.065(3) Uani 0.254(6) 1 d D U P A 2
H38A H 0.059930 0.775787 0.367637 0.078 Uiso 0.254(6) 1 calc R U P A 2
P3 P 0.9431(4) 0.50928(10) 0.11414(10) 0.1035(8) Uani 1 1 d D U . . .
F7 F 0.9166(13) 0.5198(5) 0.1764(3) 0.132(4) Uani 0.698(16) 1 d D U P B 1
F7A F 1.160(2) 0.5078(10) 0.1291(11) 0.155(8) Uani 0.302(16) 1 d D U P B 2
F8 F 0.962(3) 0.5035(6) 0.0536(4) 0.217(6) Uani 0.698(16) 1 d D U P B 1
F8A F 0.729(2) 0.5070(11) 0.0973(13) 0.197(10) Uani 0.302(16) 1 d D U P B 2
F9 F 1.1639(14) 0.5220(7) 0.1185(6) 0.215(7) Uani 0.698(16) 1 d D U P B 1
F9A F 0.899(4) 0.4758(11) 0.1632(9) 0.183(10) Uani 0.302(16) 1 d D U P B 2
F10 F 0.979(2) 0.4548(4) 0.1242(8) 0.220(7) Uani 0.698(16) 1 d D U P B 1
F10A F 0.908(4) 0.5568(8) 0.1453(12) 0.175(10) Uani 0.302(16) 1 d D U P B 2
F11 F 0.7185(14) 0.5005(6) 0.1110(6) 0.197(6) Uani 0.698(16) 1 d D U P B 1
F11A F 0.983(4) 0.5373(12) 0.0606(8) 0.165(10) Uani 0.302(16) 1 d D U P B 2
F12 F 0.900(2) 0.5666(3) 0.1055(5) 0.185(5) Uani 0.698(16) 1 d D U P B 1
F12A F 0.979(4) 0.4590(8) 0.0821(11) 0.182(10) Uani 0.302(16) 1 d D U P B 2
P2 P -0.1038(5) 0.49559(11) 0.39301(11) 0.1194(10) Uani 1 1 d D U . . .
F13 F -0.134(2) 0.5523(3) 0.3952(5) 0.168(5) Uani 0.709(12) 1 d D U P C 1
F13A F -0.147(4) 0.5424(7) 0.3672(12) 0.205(11) Uani 0.291(12) 1 d D U P C 2
F14 F -0.089(3) 0.4409(3) 0.3895(7) 0.246(7) Uani 0.709(12) 1 d D U P C 1
F14A F -0.061(4) 0.4467(7) 0.4182(11) 0.192(10) Uani 0.291(12) 1 d D U P C 2
F15 F -0.155(3) 0.4945(5) 0.4534(3) 0.214(6) Uani 0.709(12) 1 d D U P C 1
F15A F -0.304(3) 0.4965(9) 0.4254(12) 0.172(10) Uani 0.291(12) 1 d D U P C 2
F16 F 0.1240(15) 0.5029(5) 0.4044(7) 0.234(7) Uani 0.709(12) 1 d D U P C 1
F16A F 0.008(4) 0.5208(12) 0.4407(8) 0.193(11) Uani 0.291(12) 1 d D U P C 2
F17 F -0.0669(16) 0.5007(6) 0.3311(3) 0.198(5) Uani 0.709(12) 1 d D U P C 1
F17A F 0.096(3) 0.4895(12) 0.3620(10) 0.203(10) Uani 0.291(12) 1 d D U P C 2
F18 F -0.3345(12) 0.4938(5) 0.3773(5) 0.166(5) Uani 0.709(12) 1 d D U P C 1
F18A F -0.223(5) 0.4675(12) 0.3470(10) 0.227(12) Uani 0.291(12) 1 d D U P C 2
P1 P 1.0795(5) 0.75123(12) 0.49380(11) 0.1120(9) Uani 1 1 d . . . . .
F1 F 1.0771(11) 0.7979(3) 0.4561(3) 0.164(3) Uani 1 1 d . . . . .
F2 F 1.0825(11) 0.7043(2) 0.5319(2) 0.149(2) Uani 1 1 d . . . . .
F3 F 1.2482(11) 0.7757(3) 0.5308(3) 0.163(3) Uani 1 1 d . . . . .
F4 F 0.9102(11) 0.7747(3) 0.5296(2) 0.154(2) Uani 1 1 d . . . . .
F5 F 0.9074(11) 0.7265(3) 0.4574(3) 0.157(2) Uani 1 1 d . . . . .
F6 F 1.2489(11) 0.7272(3) 0.4583(3) 0.163(3) 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 1.330(6) . ?
N1 C2 1.335(6) . ?
N2 C2 1.335(6) . ?
N2 C3 1.325(6) . ?
N3 C1 1.321(6) . ?
N3 C3 1.334(6) . ?
N4 C6 1.329(8) . ?
N4 C7 1.324(8) . ?
N4 C9 1.513(7) . ?
N5 C13 1.333(9) . ?
N5 C14 1.308(8) . ?
N5 C16 1.505(8) . ?
N6 C20 1.315(8) . ?
N6 C21 1.327(8) . ?
N6 C23 1.496(8) . ?
C1 C4 1.494(7) . ?
C2 C11 1.487(7) . ?
C3 C18 1.495(7) . ?
C4 C5 1.396(7) . ?
C4 C8 1.381(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.347(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.382(8) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.436(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.359(8) . ?
C11 C15 1.373(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.358(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.361(9) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.471(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.366(8) . ?
C18 C22 1.359(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.348(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.348(9) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.477(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.283(16) . ?
C25 C36 1.508(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.256(16) . ?
C27 H27 0.9300 . ?
C27 C28 1.353(13) . ?
C28 H28 0.9300 . ?
C28 C35 1.400(14) . ?
C29 H29 0.9300 . ?
C29 C30 1.273(14) . ?
C29 C34 1.424(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.319(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.353(15) . ?
C32 H32 0.9300 . ?
C32 C33 1.496(16) . ?
C33 C34 1.424(12) . ?
C33 C38 1.488(14) . ?
C34 C35 1.439(11) . ?
C35 C36 1.436(11) . ?
C36 C37 1.456(16) . ?
C37 H37 0.9300 . ?
C37 C38 1.289(15) . ?
C38 H38 0.9300 . ?
C25A H25A 0.9300 . ?
C25A C26A 1.27(2) . ?
C25A C36A 1.52(2) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.23(2) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.36(2) . ?
C28A H28A 0.9300 . ?
C28A C35A 1.39(2) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.22(2) . ?
C29A C34A 1.431(19) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.31(2) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.38(2) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.53(2) . ?
C33A C34A 1.41(2) . ?
C33A C38A 1.50(2) . ?
C34A C35A 1.449(18) . ?
C35A C36A 1.428(18) . ?
C36A C37A 1.47(2) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.31(2) . ?
C38A H38A 0.9300 . ?
P3 F7 1.585(7) . ?
P3 F7A 1.465(12) . ?
P3 F8 1.519(9) . ?
P3 F8A 1.462(12) . ?
P3 F9 1.494(9) . ?
P3 F9A 1.542(12) . ?
P3 F10 1.491(8) . ?
P3 F10A 1.503(12) . ?
P3 F11 1.497(9) . ?
P3 F11A 1.551(12) . ?
P3 F12 1.566(8) . ?
P3 F12A 1.577(12) . ?
P2 F13 1.525(8) . ?
P2 F13A 1.428(12) . ?
P2 F14 1.462(9) . ?
P2 F14A 1.470(12) . ?
P2 F15 1.544(9) . ?
P2 F15A 1.561(13) . ?
P2 F16 1.531(9) . ?
P2 F16A 1.534(12) . ?
P2 F17 1.567(8) . ?
P2 F17A 1.550(13) . ?
P2 F18 1.559(8) . ?
P2 F18A 1.561(13) . ?
P1 F1 1.555(6) . ?
P1 F2 1.568(6) . ?
P1 F3 1.565(7) . ?
P1 F4 1.571(7) . ?
P1 F5 1.576(7) . ?
P1 F6 1.574(7) . ?

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
C1 N1 C2 114.2(4) . . ?
C3 N2 C2 114.8(4) . . ?
C1 N3 C3 115.0(4) . . ?
C6 N4 C9 120.2(6) . . ?
C7 N4 C6 121.3(5) . . ?
C7 N4 C9 118.5(6) . . ?
C13 N5 C16 119.9(6) . . ?
C14 N5 C13 119.9(6) . . ?
C14 N5 C16 120.2(6) . . ?
C20 N6 C21 118.3(6) . . ?
C20 N6 C23 120.2(6) . . ?
C21 N6 C23 121.5(6) . . ?
N1 C1 C4 117.0(5) . . ?
N3 C1 N1 125.7(5) . . ?
N3 C1 C4 117.3(5) . . ?
N1 C2 C11 116.6(5) . . ?
N2 C2 N1 125.3(4) . . ?
N2 C2 C11 118.1(4) . . ?
N2 C3 N3 125.0(5) . . ?
N2 C3 C18 118.5(4) . . ?
N3 C3 C18 116.5(5) . . ?
C5 C4 C1 120.6(5) . . ?
C8 C4 C1 121.5(5) . . ?
C8 C4 C5 117.9(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
N4 C6 C5 120.8(6) . . ?
N4 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
N4 C7 H7 119.6 . . ?
N4 C7 C8 120.8(6) . . ?
C8 C7 H7 119.6 . . ?
C4 C8 C7 119.0(6) . . ?
C4 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
N4 C9 H9A 109.2 . . ?
N4 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 N4 112.1(6) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 121.7(5) . . ?
C12 C11 C15 116.5(5) . . ?
C15 C11 C2 121.8(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(6) . . ?
C13 C12 H12 119.5 . . ?
N5 C13 C12 120.6(6) . . ?
N5 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N5 C14 H14 119.5 . . ?
N5 C14 C15 121.0(6) . . ?
C15 C14 H14 119.5 . . ?
C11 C15 H15 119.6 . . ?
C14 C15 C11 120.8(6) . . ?
C14 C15 H15 119.6 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 N5 110.8(7) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C3 122.1(5) . . ?
C22 C18 C3 120.8(5) . . ?
C22 C18 C19 117.1(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(6) . . ?
C20 C19 H19 119.9 . . ?
N6 C20 C19 122.0(6) . . ?
N6 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
N6 C21 H21 119.0 . . ?
N6 C21 C22 122.0(7) . . ?
C22 C21 H21 119.0 . . ?
C18 C22 H22 119.9 . . ?
C21 C22 C18 120.2(6) . . ?
C21 C22 H22 119.9 . . ?
N6 C23 H23A 109.4 . . ?
N6 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 N6 111.3(7) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25 122.2 . . ?
C26 C25 C36 115.6(11) . . ?
C36 C25 H25 122.2 . . ?
C25 C26 H26 115.0 . . ?
C27 C26 C25 130.0(15) . . ?
C27 C26 H26 115.0 . . ?
C26 C27 H27 121.5 . . ?
C26 C27 C28 117.0(13) . . ?
C28 C27 H27 121.5 . . ?
C27 C28 H28 117.1 . . ?
C27 C28 C35 125.9(11) . . ?
C35 C28 H28 117.1 . . ?
C30 C29 H29 117.9 . . ?
C30 C29 C34 124.2(10) . . ?
C34 C29 H29 117.9 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(11) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 118.3 . . ?
C30 C31 C32 123.5(11) . . ?
C32 C31 H31 118.3 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.2(10) . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 114.4(9) . . ?
C34 C33 C38 116.0(10) . . ?
C38 C33 C32 129.5(10) . . ?
C29 C34 C35 121.6(8) . . ?
C33 C34 C29 118.0(8) . . ?
C33 C34 C35 120.4(8) . . ?
C28 C35 C34 126.0(8) . . ?
C28 C35 C36 113.4(9) . . ?
C36 C35 C34 120.6(8) . . ?
C35 C36 C25 118.2(9) . . ?
C35 C36 C37 117.0(9) . . ?
C37 C36 C25 124.7(10) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 C36 122.3(11) . . ?
C38 C37 H37 118.8 . . ?
C33 C38 H38 118.3 . . ?
C37 C38 C33 123.5(11) . . ?
C37 C38 H38 118.3 . . ?
C26A C25A H25A 122.5 . . ?
C26A C25A C36A 115(2) . . ?
C36A C25A H25A 122.5 . . ?
C25A C26A H26A 112.5 . . ?
C27A C26A C25A 135(3) . . ?
C27A C26A H26A 112.5 . . ?
C26A C27A H27A 123.7 . . ?
C26A C27A C28A 113(2) . . ?
C28A C27A H27A 123.7 . . ?
C27A C28A H28A 117.5 . . ?
C27A C28A C35A 125(2) . . ?
C35A C28A H28A 117.5 . . ?
C30A C29A H29A 119.6 . . ?
C30A C29A C34A 121(2) . . ?
C34A C29A H29A 119.6 . . ?
C29A C30A H30A 119.1 . . ?
C29A C30A C31A 122(3) . . ?
C31A C30A H30A 119.1 . . ?
C30A C31A H31A 117.8 . . ?
C30A C31A C32A 124(2) . . ?
C32A C31A H31A 117.8 . . ?
C31A C32A H32A 121.2 . . ?
C31A C32A C33A 118(2) . . ?
C33A C32A H32A 121.2 . . ?
C34A C33A C32A 109.9(17) . . ?
C34A C33A C38A 114.0(17) . . ?
C38A C33A C32A 136.1(19) . . ?
C29A C34A C35A 111.6(18) . . ?
C33A C34A C29A 124.1(17) . . ?
C33A C34A C35A 123.8(17) . . ?
C28A C35A C34A 123.5(19) . . ?
C28A C35A C36A 116.3(18) . . ?
C36A C35A C34A 118.8(16) . . ?
C35A C36A C25A 113.6(17) . . ?
C35A C36A C37A 116.8(17) . . ?
C37A C36A C25A 129.3(19) . . ?
C36A C37A H37A 118.4 . . ?
C38A C37A C36A 123(2) . . ?
C38A C37A H37A 118.4 . . ?
C33A C38A H38A 118.5 . . ?
C37A C38A C33A 123(2) . . ?
C37A C38A H38A 118.5 . . ?
F7A P3 F9A 89.2(12) . . ?
F7A P3 F10A 93.0(11) . . ?
F7A P3 F11A 92.8(12) . . ?
F7A P3 F12A 87.0(11) . . ?
F8 P3 F7 175.3(7) . . ?
F8 P3 F12 88.9(6) . . ?
F8A P3 F7A 175.7(14) . . ?
F8A P3 F9A 90.1(12) . . ?
F8A P3 F10A 91.3(12) . . ?
F8A P3 F11A 87.4(12) . . ?
F8A P3 F12A 88.7(12) . . ?
F9 P3 F7 91.1(7) . . ?
F9 P3 F8 89.6(8) . . ?
F9 P3 F11 175.6(9) . . ?
F9 P3 F12 87.8(8) . . ?
F9A P3 F11A 173.2(13) . . ?
F9A P3 F12A 86.6(11) . . ?
F10 P3 F7 91.7(7) . . ?
F10 P3 F8 92.9(7) . . ?
F10 P3 F9 93.5(8) . . ?
F10 P3 F11 90.5(8) . . ?
F10 P3 F12 177.8(7) . . ?
F10A P3 F9A 92.7(11) . . ?
F10A P3 F11A 93.8(11) . . ?
F10A P3 F12A 179.3(13) . . ?
F11 P3 F7 87.0(6) . . ?
F11 P3 F8 92.0(8) . . ?
F11 P3 F12 88.2(8) . . ?
F11A P3 F12A 87.0(11) . . ?
F12 P3 F7 86.4(5) . . ?
F13 P2 F15 87.4(6) . . ?
F13 P2 F16 89.6(7) . . ?
F13 P2 F17 88.4(6) . . ?
F13 P2 F18 85.0(7) . . ?
F13A P2 F14A 178.5(14) . . ?
F13A P2 F15A 93.3(12) . . ?
F13A P2 F16A 92.9(12) . . ?
F13A P2 F17A 91.7(13) . . ?
F13A P2 F18A 90.0(12) . . ?
F14 P2 F13 176.2(9) . . ?
F14 P2 F15 93.1(8) . . ?
F14 P2 F16 94.1(8) . . ?
F14 P2 F17 90.9(7) . . ?
F14 P2 F18 91.2(8) . . ?
F14A P2 F15A 87.1(12) . . ?
F14A P2 F16A 88.6(12) . . ?
F14A P2 F17A 87.8(12) . . ?
F14A P2 F18A 88.5(12) . . ?
F15 P2 F17 174.8(7) . . ?
F15 P2 F18 90.6(7) . . ?
F15A P2 F18A 88.2(12) . . ?
F16 P2 F15 93.3(8) . . ?
F16 P2 F17 89.7(7) . . ?
F16 P2 F18 173.3(8) . . ?
F16A P2 F15A 89.6(11) . . ?
F16A P2 F17A 91.7(12) . . ?
F16A P2 F18A 176.4(14) . . ?
F17A P2 F15A 174.8(13) . . ?
F17A P2 F18A 90.2(12) . . ?
F18 P2 F17 86.0(5) . . ?
F1 P1 F2 179.8(5) . . ?
F1 P1 F3 91.0(4) . . ?
F1 P1 F4 91.4(4) . . ?
F1 P1 F5 89.6(4) . . ?
F1 P1 F6 89.2(4) . . ?
F2 P1 F4 88.6(4) . . ?
F2 P1 F5 90.6(4) . . ?
F2 P1 F6 90.8(4) . . ?
F3 P1 F2 88.8(4) . . ?
F3 P1 F4 90.3(4) . . ?
F3 P1 F5 179.1(4) . . ?
F3 P1 F6 89.8(5) . . ?
F4 P1 F5 88.9(4) . . ?
F4 P1 F6 179.4(4) . . ?
F6 P1 F5 91.0(4) . . ?

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 C4 C5 178.4(4) . . . . ?
N1 C1 C4 C8 -2.2(7) . . . . ?
N1 C2 C11 C12 1.4(7) . . . . ?
N1 C2 C11 C15 -180.0(5) . . . . ?
N2 C2 C11 C12 -178.7(5) . . . . ?
N2 C2 C11 C15 -0.1(7) . . . . ?
N2 C3 C18 C19 0.1(7) . . . . ?
N2 C3 C18 C22 177.7(5) . . . . ?
N3 C1 C4 C5 -1.7(6) . . . . ?
N3 C1 C4 C8 177.8(4) . . . . ?
N3 C3 C18 C19 180.0(5) . . . . ?
N3 C3 C18 C22 -2.4(7) . . . . ?
N4 C7 C8 C4 -1.0(8) . . . . ?
N5 C14 C15 C11 0.3(12) . . . . ?
N6 C21 C22 C18 0.2(13) . . . . ?
C1 N1 C2 N2 0.5(6) . . . . ?
C1 N1 C2 C11 -179.7(4) . . . . ?
C1 N3 C3 N2 -1.2(7) . . . . ?
C1 N3 C3 C18 178.9(4) . . . . ?
C1 C4 C5 C6 179.6(5) . . . . ?
C1 C4 C8 C7 -178.5(5) . . . . ?
C2 N1 C1 N3 0.1(6) . . . . ?
C2 N1 C1 C4 -179.9(4) . . . . ?
C2 N2 C3 N3 1.7(6) . . . . ?
C2 N2 C3 C18 -178.4(4) . . . . ?
C2 C11 C12 C13 177.8(7) . . . . ?
C2 C11 C15 C14 -177.6(6) . . . . ?
C3 N2 C2 N1 -1.3(6) . . . . ?
C3 N2 C2 C11 178.8(4) . . . . ?
C3 N3 C1 N1 0.2(6) . . . . ?
C3 N3 C1 C4 -179.7(4) . . . . ?
C3 C18 C19 C20 177.0(6) . . . . ?
C3 C18 C22 C21 -177.1(7) . . . . ?
C4 C5 C6 N4 -1.3(8) . . . . ?
C5 C4 C8 C7 0.9(7) . . . . ?
C6 N4 C7 C8 -0.2(8) . . . . ?
C6 N4 C9 C10 -103.6(8) . . . . ?
C7 N4 C6 C5 1.3(9) . . . . ?
C7 N4 C9 C10 76.4(9) . . . . ?
C8 C4 C5 C6 0.1(8) . . . . ?
C9 N4 C6 C5 -178.8(5) . . . . ?
C9 N4 C7 C8 179.9(5) . . . . ?
C11 C12 C13 N5 -0.6(13) . . . . ?
C12 C11 C15 C14 1.1(10) . . . . ?
C13 N5 C14 C15 -1.9(11) . . . . ?
C13 N5 C16 C17 -82.0(11) . . . . ?
C14 N5 C13 C12 2.1(12) . . . . ?
C14 N5 C16 C17 96.8(10) . . . . ?
C15 C11 C12 C13 -1.0(11) . . . . ?
C16 N5 C13 C12 -179.2(8) . . . . ?
C16 N5 C14 C15 179.3(7) . . . . ?
C18 C19 C20 N6 -0.1(12) . . . . ?
C19 C18 C22 C21 0.7(11) . . . . ?
C20 N6 C21 C22 -1.0(13) . . . . ?
C20 N6 C23 C24 -99.8(10) . . . . ?
C21 N6 C20 C19 1.0(11) . . . . ?
C21 N6 C23 C24 80.1(11) . . . . ?
C22 C18 C19 C20 -0.7(10) . . . . ?
C23 N6 C20 C19 -179.0(7) . . . . ?
C23 N6 C21 C22 179.0(8) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C25 C36 C37 C38 178.6(10) . . . . ?
C26 C25 C36 C35 0.2(14) . . . . ?
C26 C25 C36 C37 176.1(10) . . . . ?
C26 C27 C28 C35 -1(2) . . . . ?
C27 C28 C35 C34 -179.3(10) . . . . ?
C27 C28 C35 C36 0.7(18) . . . . ?
C28 C35 C36 C25 -0.5(12) . . . . ?
C28 C35 C36 C37 -176.7(10) . . . . ?
C29 C30 C31 C32 4(2) . . . . ?
C29 C34 C35 C28 -1.4(14) . . . . ?
C29 C34 C35 C36 178.6(8) . . . . ?
C30 C29 C34 C33 2.4(14) . . . . ?
C30 C29 C34 C35 -176.5(10) . . . . ?
C30 C31 C32 C33 -2.1(19) . . . . ?
C31 C32 C33 C34 0.1(15) . . . . ?
C31 C32 C33 C38 179.8(11) . . . . ?
C32 C33 C34 C29 -0.2(12) . . . . ?
C32 C33 C34 C35 178.7(9) . . . . ?
C32 C33 C38 C37 179.2(12) . . . . ?
C33 C34 C35 C28 179.8(10) . . . . ?
C33 C34 C35 C36 -0.3(11) . . . . ?
C34 C29 C30 C31 -4.4(18) . . . . ?
C34 C33 C38 C37 -1.1(14) . . . . ?
C34 C35 C36 C25 179.5(8) . . . . ?
C34 C35 C36 C37 3.3(11) . . . . ?
C35 C36 C37 C38 -5.5(15) . . . . ?
C36 C25 C26 C27 0.0(19) . . . . ?
C36 C37 C38 C33 4.5(16) . . . . ?
C38 C33 C34 C29 -179.9(8) . . . . ?
C38 C33 C34 C35 -1.0(11) . . . . ?
C25A C26A C27A C28A -3(7) . . . . ?
C25A C36A C37A C38A 176(4) . . . . ?
C26A C25A C36A C35A -3(6) . . . . ?
C26A C25A C36A C37A -178(4) . . . . ?
C26A C27A C28A C35A 15(5) . . . . ?
C27A C28A C35A C34A 173(3) . . . . ?
C27A C28A C35A C36A -20(5) . . . . ?
C28A C35A C36A C25A 13(4) . . . . ?
C28A C35A C36A C37A -172(4) . . . . ?
C29A C30A C31A C32A 15(7) . . . . ?
C29A C34A C35A C28A -14(5) . . . . ?
C29A C34A C35A C36A 180(3) . . . . ?
C30A C29A C34A C33A -3(6) . . . . ?
C30A C29A C34A C35A -175(3) . . . . ?
C30A C31A C32A C33A -13(6) . . . . ?
C31A C32A C33A C34A 4(5) . . . . ?
C31A C32A C33A C38A -174(4) . . . . ?
C32A C33A C34A C29A 4(5) . . . . ?
C32A C33A C34A C35A 175(3) . . . . ?
C32A C33A C38A C37A -179(4) . . . . ?
C33A C34A C35A C28A 174(4) . . . . ?
C33A C34A C35A C36A 8(5) . . . . ?
C34A C29A C30A C31A -6(6) . . . . ?
C34A C33A C38A C37A 4(5) . . . . ?
C34A C35A C36A C25A -180(3) . . . . ?
C34A C35A C36A C37A -5(4) . . . . ?
C35A C36A C37A C38A 2(6) . . . . ?
C36A C25A C26A C27A -2(8) . . . . ?
C36A C37A C38A C33A -2(6) . . . . ?
C38A C33A C34A C29A -178(3) . . . . ?
C38A C33A C34A C35A -7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
