# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_220423d_0m
_database_code_depnum_ccdc_archive 'CCDC 2220486'
loop_
_audit_author_name
_audit_author_address
'Guangle Niu'
;Shandong University
China
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_audit_creation_date             2022-04-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(F3 P0.5), C35 H27 N2'
_chemical_formula_sum            'C35 H27 F6 N2 P'
_chemical_formula_weight         620.55
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.1185(8)
_cell_length_b                   16.6865(10)
_cell_length_c                   30.588(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.899(3)
_cell_angle_gamma                90
_cell_volume                     6073.7(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      65.171
_cell_measurement_theta_min      4.564
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0880 before and 0.0558 after correction.
The Ratio of minimum to maximum transmission is 0.8554.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            34984
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        65.089
_diffrn_reflns_theta_max         65.089
_diffrn_reflns_theta_min         4.564
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4213
_reflns_number_total             5138
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00058(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         5138
_refine_ls_number_restraints     811
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.124
_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)+(0.0723P)²+10.5432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1573
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P3-F3 = P3-F4 = P3-F1 = P3-F2 = P3-F9 = P3-F10
 1.65 with sigma of 0.02
 P3-F3 \\sim P3-F4 \\sim P3-F1 \\sim P3-F2 \\sim P3-F9 \\sim P3-F10
 with sigma of 0.02
 F3-F4 \\sim F3-F2 \\sim F3-F9 \\sim F3-F10 \\sim F1-F4 \\sim F1-F2 \\sim F1-F9
\\sim F1-F10
 with sigma of 0.04
 F3-F1 \\sim F4-F2 \\sim F10-F9
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
P3 \\sim F3 \\sim F4 \\sim F1 \\sim F2 \\sim F9 \\sim F10: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C36
\\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C7
\\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C30
\\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C6A \\sim C1 \\sim C3
\\sim C6 \\sim C2 \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C4 \\sim C5:
within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008 within 2A
F9 \\sim F4 \\sim F3 \\sim P3 \\sim F2 \\sim F10 \\sim F1: within 2A with sigma
of 0.003 and sigma for terminal atoms of 0.006 within 2A
4. Rigid body (RIGU) restrains
 P3, F3, F4, F1, F2, F9, F10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=
 Sof(C6A)=Sof(H6A)=Sof(C1A)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C36)=Sof(H36)=
 Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=
 Sof(H41)=Sof(C42)=Sof(C43)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=
 Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(C14)=Sof(C30)=Sof(C31)=
 Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(H35)=FVAR(1)
 Fixed Sof: P3(0.5) F3(0.5) F4(0.5) F1(0.5) F2(0.5) F9(0.5) F10(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C8A(H8A), C9A(H9A),
 C10A(H10A), C11A(H11A), C12A(H12A), C16(H16), C17(H17), C18(H18), C19(H19),
 C21(H21), C25(H25), C26(H26), C27(H27), C28(H28), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
6.b Fitted hexagon refined as free rotating group:
 C2A(C3A,C4A,C5A,C6A,C1A), C7A(C8A,C9A,C10A,C11A,C12A), C36(C37,C38,C39,C40,C41)
6.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_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
P1 P 0.000000 0.46884(6) 0.250000 0.0431(3) Uani 1 2 d S T P . .
F5 F 0.000000 0.37374(13) 0.250000 0.0580(7) Uani 1 2 d S T P . .
F6 F 0.0918(2) 0.46840(11) 0.21967(7) 0.0801(7) Uani 1 1 d . . . . .
F7 F 0.0955(2) 0.46840(13) 0.29306(7) 0.0906(8) Uani 1 1 d . . . . .
F8 F 0.000000 0.56503(13) 0.250000 0.0717(8) Uani 1 2 d S T P . .
N1 N 0.70042(17) 0.16687(12) 0.20597(6) 0.0331(5) Uani 1 1 d . . . . .
N2 N 1.1081(2) 0.21660(17) 0.34073(8) 0.0571(7) Uani 1 1 d . . . . .
C2A C 0.6824(5) 0.1826(4) 0.3662(3) 0.0419(10) Uani 0.369(3) 1 d G U P A 2
H2A H 0.612522 0.203923 0.351353 0.050 Uiso 0.369(3) 1 calc R U P A 2
C3A C 0.7195(5) 0.1092(4) 0.3531(2) 0.0443(11) Uani 0.369(3) 1 d G U P A 2
H3A H 0.674966 0.080236 0.329397 0.053 Uiso 0.369(3) 1 calc R U P A 2
C4A C 0.8216(6) 0.0780(3) 0.3748(2) 0.0464(12) Uani 0.369(3) 1 d G U P A 2
H4A H 0.846982 0.027834 0.365877 0.056 Uiso 0.369(3) 1 calc R U P A 2
C5A C 0.8867(5) 0.1204(4) 0.4095(2) 0.0442(11) Uani 0.369(3) 1 d G U P A 2
H5A H 0.956556 0.099120 0.424314 0.053 Uiso 0.369(3) 1 calc R U P A 2
C6A C 0.8496(7) 0.1939(4) 0.4225(3) 0.0417(11) Uani 0.369(3) 1 d G U P A 2
H6A H 0.894113 0.222806 0.446271 0.050 Uiso 0.369(3) 1 calc R U P A 2
C1A C 0.7474(7) 0.2250(3) 0.4009(3) 0.0379(10) Uani 0.369(3) 1 d G U P A 2
C7A C 0.7116(7) 0.4435(3) 0.4404(2) 0.0394(10) Uani 0.369(3) 1 d G U P A 2
C8A C 0.7057(7) 0.5148(4) 0.4165(2) 0.0453(11) Uani 0.369(3) 1 d G U P A 2
H8A H 0.727655 0.515887 0.388258 0.054 Uiso 0.369(3) 1 calc R U P A 2
C9A C 0.6678(7) 0.5843(3) 0.4338(2) 0.0477(11) Uani 0.369(3) 1 d G U P A 2
H9A H 0.663826 0.632952 0.417496 0.057 Uiso 0.369(3) 1 calc R U P A 2
C10A C 0.6357(6) 0.5826(3) 0.4751(2) 0.0451(11) Uani 0.369(3) 1 d G U P A 2
H10A H 0.609806 0.630153 0.486991 0.054 Uiso 0.369(3) 1 calc R U P A 2
C11A C 0.6415(5) 0.5114(4) 0.49903(16) 0.0429(12) Uani 0.369(3) 1 d G U P A 2
H11A H 0.619615 0.510289 0.527249 0.051 Uiso 0.369(3) 1 calc R U P A 2
C12A C 0.6795(5) 0.4419(3) 0.4817(2) 0.0401(11) Uani 0.369(3) 1 d G U P A 2
H12A H 0.683444 0.393222 0.498011 0.048 Uiso 0.369(3) 1 calc R U P A 2
C15 C 0.8781(2) 0.36957(16) 0.42173(8) 0.0389(6) Uani 1 1 d . . . . .
C16 C 0.9414(3) 0.40046(18) 0.46106(9) 0.0506(8) Uani 1 1 d . . . . .
H16 H 0.908677 0.402310 0.486904 0.061 Uiso 1 1 calc R U . . .
C17 C 1.0492(3) 0.42824(18) 0.46381(10) 0.0557(8) Uani 1 1 d . . . . .
H17 H 1.090430 0.447923 0.491237 0.067 Uiso 1 1 calc R U . . .
C18 C 1.0966(3) 0.42724(19) 0.42664(11) 0.0583(8) Uani 1 1 d . . . . .
H18 H 1.169880 0.448275 0.427745 0.070 Uiso 1 1 calc R U . . .
C19 C 1.0371(2) 0.39541(18) 0.38737(9) 0.0466(7) Uani 1 1 d . . . . .
H19 H 1.070939 0.394039 0.361789 0.056 Uiso 1 1 calc R U . . .
C20 C 0.9290(2) 0.36543(14) 0.38453(8) 0.0327(6) Uani 1 1 d . . . . .
C21 C 0.8668(2) 0.33041(14) 0.34285(8) 0.0319(5) Uani 1 1 d . . . . .
H21 H 0.791987 0.348312 0.332633 0.038 Uiso 1 1 calc R U . . .
C22 C 0.9074(2) 0.27538(15) 0.31822(8) 0.0329(6) Uani 1 1 d . . . . .
C23 C 1.0195(2) 0.24376(16) 0.33177(8) 0.0398(6) Uani 1 1 d . . . . .
C24 C 0.8375(2) 0.23841(14) 0.27813(8) 0.0315(5) Uani 1 1 d . . . . .
C25 C 0.7539(2) 0.28187(15) 0.25021(8) 0.0378(6) Uani 1 1 d . . . . .
H25 H 0.743681 0.337113 0.255792 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6866(2) 0.24498(15) 0.21469(8) 0.0383(6) Uani 1 1 d . . . . .
H26 H 0.629532 0.274924 0.196077 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7811(2) 0.12410(15) 0.23196(8) 0.0365(6) Uani 1 1 d . . . . .
H27 H 0.790119 0.069084 0.225438 0.044 Uiso 1 1 calc R U . . .
C28 C 0.8511(2) 0.15813(15) 0.26779(8) 0.0355(6) Uani 1 1 d . . . . .
H28 H 0.908454 0.127012 0.285436 0.043 Uiso 1 1 calc R U . . .
C29 C 0.6297(2) 0.12960(18) 0.16637(9) 0.0453(7) Uani 1 1 d . . . . .
H29A H 0.578568 0.169909 0.150375 0.068 Uiso 1 1 calc R U . . .
H29B H 0.585790 0.085767 0.175865 0.068 Uiso 1 1 calc R U . . .
H29C H 0.677816 0.108492 0.146677 0.068 Uiso 1 1 calc R U . . .
C36 C 0.5367(6) 0.2475(4) 0.4437(2) 0.0405(11) Uani 0.369(3) 1 d G U P A 2
H36 H 0.587222 0.212862 0.462350 0.049 Uiso 0.369(3) 1 calc R U P A 2
C37 C 0.5773(4) 0.3019(4) 0.4162(2) 0.0383(10) Uani 0.369(3) 1 d G U P A 2
C38 C 0.5035(5) 0.3527(3) 0.3889(2) 0.0398(11) Uani 0.369(3) 1 d G U P A 2
H38 H 0.531201 0.389856 0.370066 0.048 Uiso 0.369(3) 1 calc R U P A 2
C39 C 0.3890(5) 0.3490(4) 0.3891(2) 0.0415(12) Uani 0.369(3) 1 d G U P A 2
H39 H 0.338497 0.383670 0.370480 0.050 Uiso 0.369(3) 1 calc R U P A 2
C40 C 0.3484(5) 0.2946(5) 0.4167(3) 0.0426(12) Uani 0.369(3) 1 d G U P A 2
H40 H 0.270153 0.292081 0.416829 0.051 Uiso 0.369(3) 1 calc R U P A 2
C41 C 0.4223(7) 0.2439(5) 0.4439(3) 0.0438(11) Uani 0.369(3) 1 d G U P A 2
H41 H 0.394514 0.206676 0.462764 0.053 Uiso 0.369(3) 1 calc R U P A 2
C42 C 0.7041(7) 0.3020(4) 0.4150(2) 0.0364(9) Uani 0.369(3) 1 d . U P A 2
C43 C 0.7644(7) 0.3678(5) 0.4247(2) 0.0370(10) Uani 0.369(3) 1 d . U P A 2
C1 C 0.7563(5) 0.2407(3) 0.4014(2) 0.0370(8) Uani 0.631(3) 1 d . U P A 1
C2 C 0.6737(4) 0.2154(3) 0.36515(17) 0.0421(9) Uani 0.631(3) 1 d . U P A 1
H2 H 0.614967 0.250989 0.352621 0.050 Uiso 0.631(3) 1 calc R U P A 1
C3 C 0.6776(4) 0.1392(3) 0.34768(17) 0.0467(9) Uani 0.631(3) 1 d . U P A 1
H3 H 0.621814 0.122858 0.323137 0.056 Uiso 0.631(3) 1 calc R U P A 1
C4 C 0.7625(5) 0.0865(3) 0.36586(18) 0.0464(9) Uani 0.631(3) 1 d . U P A 1
H4 H 0.764047 0.034158 0.353785 0.056 Uiso 0.631(3) 1 calc R U P A 1
C5 C 0.8456(5) 0.1095(3) 0.40156(18) 0.0458(9) Uani 0.631(3) 1 d . U P A 1
H5 H 0.903941 0.073310 0.413680 0.055 Uiso 0.631(3) 1 calc R U P A 1
C6 C 0.8420(5) 0.1866(3) 0.4194(2) 0.0420(8) Uani 0.631(3) 1 d . U P A 1
H6 H 0.898094 0.202513 0.443925 0.050 Uiso 0.631(3) 1 calc R U P A 1
C7 C 0.6772(4) 0.4522(3) 0.44030(17) 0.0391(8) Uani 0.631(3) 1 d . U P A 1
C8 C 0.7049(6) 0.5112(4) 0.41323(19) 0.0457(8) Uani 0.631(3) 1 d . U P A 1
H8 H 0.726613 0.496805 0.386015 0.055 Uiso 0.631(3) 1 calc R U P A 1
C9 C 0.7020(5) 0.5914(3) 0.42460(18) 0.0492(9) Uani 0.631(3) 1 d . U P A 1
H9 H 0.721832 0.631525 0.405448 0.059 Uiso 0.631(3) 1 calc R U P A 1
C10 C 0.6699(4) 0.6126(3) 0.46415(17) 0.0488(9) Uani 0.631(3) 1 d . U P A 1
H10 H 0.666863 0.667342 0.472325 0.059 Uiso 0.631(3) 1 calc R U P A 1
C11 C 0.6424(4) 0.5531(3) 0.49149(17) 0.0437(9) Uani 0.631(3) 1 d . U P A 1
H11 H 0.620820 0.567041 0.518790 0.052 Uiso 0.631(3) 1 calc R U P A 1
C12 C 0.6461(4) 0.4742(3) 0.47963(16) 0.0412(8) Uani 0.631(3) 1 d . U P A 1
H12 H 0.626840 0.433924 0.498838 0.049 Uiso 0.631(3) 1 calc R U P A 1
C13 C 0.6726(4) 0.3658(2) 0.42640(12) 0.0347(7) Uani 0.631(3) 1 d . U P A 1
C14 C 0.7608(4) 0.3263(3) 0.41696(13) 0.0337(8) Uani 0.631(3) 1 d . U P A 1
C30 C 0.5582(4) 0.3306(3) 0.42419(14) 0.0370(8) Uani 0.631(3) 1 d . U P A 1
C31 C 0.3584(4) 0.3386(3) 0.39610(18) 0.0417(10) Uani 0.631(3) 1 d . U P A 1
H31 H 0.296429 0.362217 0.376760 0.050 Uiso 0.631(3) 1 calc R U P A 1
C32 C 0.4318(5) 0.2419(4) 0.4506(2) 0.0448(9) Uani 0.631(3) 1 d . U P A 1
H32 H 0.419563 0.199253 0.469740 0.054 Uiso 0.631(3) 1 calc R U P A 1
C33 C 0.3408(5) 0.2771(3) 0.4236(2) 0.0441(9) Uani 0.631(3) 1 d . U P A 1
H33 H 0.266721 0.258920 0.424093 0.053 Uiso 0.631(3) 1 calc R U P A 1
C34 C 0.4655(4) 0.3663(3) 0.39628(15) 0.0395(9) Uani 0.631(3) 1 d . U P A 1
H34 H 0.476920 0.409641 0.377502 0.047 Uiso 0.631(3) 1 calc R U P A 1
C35 C 0.5401(5) 0.2669(3) 0.45063(17) 0.0401(9) Uani 0.631(3) 1 d . U P A 1
H35 H 0.601814 0.240431 0.468683 0.048 Uiso 0.631(3) 1 calc R U P A 1
P3 P 0.9990(6) -0.06969(7) 0.2491(2) 0.0483(4) Uani 0.5 1 d D U P B -1
F3 F 0.9225(6) -0.0808(4) 0.28632(19) 0.0520(13) Uani 0.5 1 d D U P B -1
F4 F 0.8927(6) -0.0582(4) 0.2116(3) 0.0827(19) Uani 0.5 1 d D U P B -1
F1 F 1.0972(7) -0.0599(4) 0.2229(3) 0.0783(19) Uani 0.5 1 d D U P B -1
F2 F 1.1009(6) -0.0891(4) 0.2908(3) 0.088(2) Uani 0.5 1 d D U P B -1
F9 F 1.0111(7) 0.01993(18) 0.26303(19) 0.0839(17) Uani 0.5 1 d D U P B -1
F10 F 0.9901(8) -0.1619(2) 0.2403(2) 0.0804(17) Uani 0.5 1 d D U P B -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
P1 F5 1.587(2) . ?
P1 F6 1.5774(19) 2 ?
P1 F6 1.5775(19) . ?
P1 F7 1.581(2) . ?
P1 F7 1.581(2) 2 ?
P1 F8 1.605(2) . ?
N1 C26 1.347(3) . ?
N1 C27 1.343(3) . ?
N1 C29 1.482(3) . ?
N2 C23 1.150(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C2A C1A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C1A 1.3900 . ?
C1A C42 1.483(9) . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C7A C43 1.534(9) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3900 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C15 C16 1.397(4) . ?
C15 C20 1.395(3) . ?
C15 C43 1.399(8) . ?
C15 C14 1.576(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(4) . ?
C20 C21 1.473(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.339(3) . ?
C22 C23 1.443(4) . ?
C22 C24 1.486(3) . ?
C24 C25 1.398(3) . ?
C24 C28 1.393(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.375(4) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 C38 1.3900 . ?
C37 C42 1.543(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.321(11) . ?
C1 C2 1.411(6) . ?
C1 C6 1.407(6) . ?
C1 C14 1.502(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(6) . ?
C7 C12 1.377(6) . ?
C7 C13 1.500(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.334(6) . ?
C13 C30 1.495(6) . ?
C30 C34 1.408(7) . ?
C30 C35 1.379(6) . ?
C31 H31 0.9500 . ?
C31 C33 1.369(7) . ?
C31 C34 1.377(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(7) . ?
C32 C35 1.377(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
P3 F3 1.609(7) . ?
P3 F4 1.566(7) . ?
P3 F1 1.565(7) . ?
P3 F2 1.630(7) . ?
P3 F9 1.554(3) . ?
P3 F10 1.562(3) . ?

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
F5 P1 F8 180.0 . . ?
F6 P1 F5 89.74(7) . . ?
F6 P1 F5 89.74(7) 2 . ?
F6 P1 F6 179.47(15) 2 . ?
F6 P1 F7 90.19(14) 2 2 ?
F6 P1 F7 90.19(14) . . ?
F6 P1 F7 89.81(14) . 2 ?
F6 P1 F7 89.81(14) 2 . ?
F6 P1 F8 90.26(7) . . ?
F6 P1 F8 90.26(7) 2 . ?
F7 P1 F5 89.73(9) 2 . ?
F7 P1 F5 89.74(9) . . ?
F7 P1 F7 179.47(18) . 2 ?
F7 P1 F8 90.27(9) 2 . ?
F7 P1 F8 90.26(9) . . ?
C26 N1 C29 119.5(2) . . ?
C27 N1 C26 120.1(2) . . ?
C27 N1 C29 120.3(2) . . ?
C3A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A C5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C2A C1A C42 118.8(6) . . ?
C6A C1A C2A 120.0 . . ?
C6A C1A C42 121.2(6) . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A C43 121.5(5) . . ?
C12A C7A C43 118.2(5) . . ?
C7A C8A H8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C16 C15 C43 109.9(4) . . ?
C16 C15 C14 126.0(3) . . ?
C20 C15 C16 117.7(3) . . ?
C20 C15 C43 130.2(4) . . ?
C20 C15 C14 115.6(3) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.6(3) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.5(3) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C21 119.6(2) . . ?
C19 C20 C15 119.2(2) . . ?
C19 C20 C21 121.2(2) . . ?
C20 C21 H21 117.4 . . ?
C22 C21 C20 125.2(2) . . ?
C22 C21 H21 117.4 . . ?
C21 C22 C23 121.0(2) . . ?
C21 C22 C24 122.4(2) . . ?
C23 C22 C24 116.3(2) . . ?
N2 C23 C22 176.8(3) . . ?
C25 C24 C22 121.5(2) . . ?
C28 C24 C22 120.9(2) . . ?
C28 C24 C25 117.6(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
N1 C26 C25 120.8(2) . . ?
N1 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
N1 C27 H27 119.3 . . ?
N1 C27 C28 121.5(2) . . ?
C28 C27 H27 119.3 . . ?
C24 C28 H28 120.1 . . ?
C27 C28 C24 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C41 120.0 . . ?
C41 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 C42 118.8(5) . . ?
C38 C37 C42 121.1(5) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 H41 120.0 . . ?
C1A C42 C37 114.5(7) . . ?
C43 C42 C1A 125.1(8) . . ?
C43 C42 C37 120.4(7) . . ?
C15 C43 C7A 118.5(6) . . ?
C42 C43 C7A 120.6(7) . . ?
C42 C43 C15 120.8(7) . . ?
C2 C1 C14 120.7(5) . . ?
C6 C1 C2 118.4(4) . . ?
C6 C1 C14 120.4(5) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(5) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(5) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C12 118.4(4) . . ?
C8 C7 C13 121.3(4) . . ?
C12 C7 C13 120.1(4) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.5(5) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C7 123.2(4) . . ?
C14 C13 C30 124.7(4) . . ?
C30 C13 C7 112.0(4) . . ?
C1 C14 C15 116.3(4) . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 C1 123.7(5) . . ?
C34 C30 C13 119.2(4) . . ?
C35 C30 C13 121.7(4) . . ?
C35 C30 C34 119.0(4) . . ?
C33 C31 H31 119.8 . . ?
C33 C31 C34 120.4(5) . . ?
C34 C31 H31 119.8 . . ?
C33 C32 H32 119.1 . . ?
C35 C32 H32 119.1 . . ?
C35 C32 C33 121.7(5) . . ?
C31 C33 C32 119.2(5) . . ?
C31 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C30 C34 H34 119.9 . . ?
C31 C34 C30 120.3(4) . . ?
C31 C34 H34 119.9 . . ?
C30 C35 H35 120.3 . . ?
C32 C35 C30 119.4(5) . . ?
C32 C35 H35 120.3 . . ?
F3 P3 F2 82.9(5) . . ?
F4 P3 F3 91.6(5) . . ?
F4 P3 F2 173.3(6) . . ?
F1 P3 F3 166.2(7) . . ?
F1 P3 F4 102.2(6) . . ?
F1 P3 F2 83.4(6) . . ?
F9 P3 F3 87.4(4) . . ?
F9 P3 F4 96.0(4) . . ?
F9 P3 F1 89.9(5) . . ?
F9 P3 F2 87.7(4) . . ?
F9 P3 F10 174.2(6) . . ?
F10 P3 F3 88.7(4) . . ?
F10 P3 F4 88.5(4) . . ?
F10 P3 F1 92.8(5) . . ?
F10 P3 F2 87.5(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 C27 C28 C24 1.1(4) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C1A C42 C37 40.5(9) . . . . ?
C2A C1A C42 C43 -137.3(7) . . . . ?
C3A C2A C1A C6A 0.0 . . . . ?
C3A C2A C1A C42 -178.1(8) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C5A C6A C1A C2A 0.0 . . . . ?
C5A C6A C1A C42 178.0(8) . . . . ?
C6A C1A C42 C37 -137.6(5) . . . . ?
C6A C1A C42 C43 44.7(10) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C42 C43 C7A -178.1(7) . . . . ?
C1A C42 C43 C15 0.6(12) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C7A C12A C11A 0.0 . . . . ?
C8A C7A C43 C15 62.2(8) . . . . ?
C8A C7A C43 C42 -119.0(7) . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C7A 0.0 . . . . ?
C12A C7A C8A C9A 0.0 . . . . ?
C12A C7A C43 C15 -111.4(6) . . . . ?
C12A C7A C43 C42 67.4(9) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C15 C20 C21 C22 -131.9(3) . . . . ?
C16 C15 C20 C19 -3.1(4) . . . . ?
C16 C15 C20 C21 177.6(2) . . . . ?
C16 C15 C43 C7A 49.1(7) . . . . ?
C16 C15 C43 C42 -129.7(6) . . . . ?
C16 C15 C14 C1 -118.2(4) . . . . ?
C16 C15 C14 C13 62.0(5) . . . . ?
C16 C17 C18 C19 -2.6(5) . . . . ?
C17 C18 C19 C20 1.1(5) . . . . ?
C18 C19 C20 C15 1.8(4) . . . . ?
C18 C19 C20 C21 -179.0(3) . . . . ?
C19 C20 C21 C22 48.9(4) . . . . ?
C20 C15 C16 C17 1.7(4) . . . . ?
C20 C15 C43 C7A -113.1(6) . . . . ?
C20 C15 C43 C42 68.2(9) . . . . ?
C20 C15 C14 C1 51.7(5) . . . . ?
C20 C15 C14 C13 -128.1(4) . . . . ?
C20 C21 C22 C23 1.2(4) . . . . ?
C20 C21 C22 C24 175.7(2) . . . . ?
C21 C22 C24 C25 34.5(4) . . . . ?
C21 C22 C24 C28 -143.7(2) . . . . ?
C22 C24 C25 C26 -176.5(2) . . . . ?
C22 C24 C28 C27 176.3(2) . . . . ?
C23 C22 C24 C25 -150.8(2) . . . . ?
C23 C22 C24 C28 31.0(3) . . . . ?
C24 C25 C26 N1 -0.6(4) . . . . ?
C25 C24 C28 C27 -1.9(4) . . . . ?
C26 N1 C27 C28 0.1(4) . . . . ?
C27 N1 C26 C25 -0.3(4) . . . . ?
C28 C24 C25 C26 1.7(4) . . . . ?
C29 N1 C26 C25 -177.5(2) . . . . ?
C29 N1 C27 C28 177.2(2) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C36 C37 C42 C1A 59.6(8) . . . . ?
C36 C37 C42 C43 -122.6(7) . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C42 C43 C7A 4.3(11) . . . . ?
C37 C42 C43 C15 -177.0(5) . . . . ?
C38 C37 C42 C1A -117.6(7) . . . . ?
C38 C37 C42 C43 60.2(8) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C36 0.0 . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C41 C36 C37 C42 -177.2(6) . . . . ?
C42 C37 C38 C39 177.2(6) . . . . ?
C43 C7A C8A C9A -173.5(7) . . . . ?
C43 C7A C12A C11A 173.7(7) . . . . ?
C43 C15 C16 C17 -162.9(4) . . . . ?
C43 C15 C20 C19 157.8(5) . . . . ?
C43 C15 C20 C21 -21.4(6) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
C2 C1 C6 C5 0.3(7) . . . . ?
C2 C1 C14 C15 -128.2(4) . . . . ?
C2 C1 C14 C13 51.6(7) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C4 C5 C6 C1 -0.5(7) . . . . ?
C6 C1 C2 C3 -0.2(6) . . . . ?
C6 C1 C14 C15 44.4(6) . . . . ?
C6 C1 C14 C13 -135.9(5) . . . . ?
C7 C8 C9 C10 -0.3(9) . . . . ?
C7 C13 C14 C15 2.0(6) . . . . ?
C7 C13 C14 C1 -177.7(4) . . . . ?
C7 C13 C30 C34 57.5(5) . . . . ?
C7 C13 C30 C35 -118.7(5) . . . . ?
C8 C7 C12 C11 0.2(8) . . . . ?
C8 C7 C13 C14 59.9(7) . . . . ?
C8 C7 C13 C30 -119.6(5) . . . . ?
C8 C9 C10 C11 0.5(8) . . . . ?
C9 C10 C11 C12 -0.4(8) . . . . ?
C10 C11 C12 C7 0.1(8) . . . . ?
C12 C7 C8 C9 -0.1(8) . . . . ?
C12 C7 C13 C14 -124.4(5) . . . . ?
C12 C7 C13 C30 56.0(6) . . . . ?
C13 C7 C8 C9 175.6(5) . . . . ?
C13 C7 C12 C11 -175.6(5) . . . . ?
C13 C30 C34 C31 -175.3(4) . . . . ?
C13 C30 C35 C32 173.4(4) . . . . ?
C14 C15 C16 C17 171.5(3) . . . . ?
C14 C15 C20 C19 -174.0(3) . . . . ?
C14 C15 C20 C21 6.8(4) . . . . ?
C14 C1 C2 C3 172.5(5) . . . . ?
C14 C1 C6 C5 -172.4(6) . . . . ?
C14 C13 C30 C34 -122.0(5) . . . . ?
C14 C13 C30 C35 61.7(6) . . . . ?
C30 C13 C14 C15 -178.5(3) . . . . ?
C30 C13 C14 C1 1.8(7) . . . . ?
C33 C31 C34 C30 1.2(7) . . . . ?
C33 C32 C35 C30 2.4(7) . . . . ?
C34 C30 C35 C32 -2.8(7) . . . . ?
C34 C31 C33 C32 -1.7(7) . . . . ?
C35 C30 C34 C31 1.1(6) . . . . ?
C35 C32 C33 C31 -0.1(7) . . . . ?

_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_cu_230301a_0m
_database_code_depnum_ccdc_archive 'CCDC 2246282'
loop_
_audit_author_name
_audit_author_address
'Guangle Niu'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2023-03-04 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_audit_creation_date             2023-03-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(F6 P), 2(C35 H27 N2), C H2 Cl2'
_chemical_formula_sum            'C71 H56 Cl2 F12 N4 P2'
_chemical_formula_weight         1326.03
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.838(9)
_cell_length_b                   9.307(2)
_cell_length_c                   21.453(6)
_cell_angle_alpha                90
_cell_angle_beta                 117.610(9)
_cell_angle_gamma                90
_cell_volume                     6341(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7630
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      66.320
_cell_measurement_theta_min      2.783
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    2.102
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1338 before and 0.0821 after correction.
The Ratio of minimum to maximum transmission is 0.6658.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29708
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.064
_diffrn_reflns_theta_max         67.064
_diffrn_reflns_theta_min         2.783
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4141
_reflns_number_total             5578
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         5578
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1153P)²+11.6964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2123
_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
 F6A-F2A
 2.2 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
F2A \\sim F3A \\sim F3 \\sim P1 \\sim F5A \\sim F4A \\sim F6 \\sim F6A \\sim F2
\\sim F1 \\sim F1A \\sim F4: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 2A
C35 \\sim Cl1: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
N2 \\sim C17 \\sim C24 \\sim C30 \\sim C6 \\sim C2 \\sim C33 \\sim N1 \\sim C29
\\sim C5 \\sim C31: within 2A with sigma of 0.004 and sigma for terminal atoms
of 0.008 within 2A
4. Others
 Sof(F2A)=Sof(F4A)=Sof(F3A)=Sof(F6A)=Sof(F5A)=Sof(F1A)=1-FVAR(1)
 Sof(F5)=Sof(F1)=Sof(F3)=Sof(F6)=Sof(F2)=Sof(F4)=FVAR(1)
 Fixed Sof: H35A(0.5) H35B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C16(H16), C18(H18), C22(H22), C26(H26), C32(H32), C34(H34),
 C36(H36), C9(H9), C19(H19), C5(H5), C21(H21), C11(H11), C23(H23), C3(H3),
 C25(H25), C13(H13), C27(H27), C7(H7), C29(H29), C15(H15), C2(H2), C33(H33)
5.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_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
P1 P 0.73888(3) 0.64464(13) 0.64122(6) 0.0601(4) Uani 1 1 d . U . . .
F5 F 0.7510(5) 0.7837(18) 0.6876(10) 0.081(4) Uani 0.62(2) 1 d . . P A 1
F1 F 0.7848(4) 0.5809(14) 0.6892(8) 0.059(2) Uani 0.62(2) 1 d . U P A 1
F3 F 0.6949(4) 0.7247(12) 0.5991(6) 0.071(2) Uani 0.62(2) 1 d . U P A 1
F6 F 0.7273(3) 0.5132(12) 0.5862(5) 0.0765(19) Uani 0.62(2) 1 d . U P A 1
F2 F 0.7603(3) 0.7331(13) 0.5987(5) 0.0751(19) Uani 0.62(2) 1 d . U P A 1
F4 F 0.7235(3) 0.5753(10) 0.6942(6) 0.0695(17) Uani 0.62(2) 1 d . U P A 1
N1 N 0.77047(10) 0.3952(3) 0.37345(15) 0.0478(7) Uani 1 1 d . U . . .
C1 C 0.63076(9) 0.3308(3) 0.48931(15) 0.0331(7) Uani 1 1 d . . . . .
C4 C 0.62454(9) 0.4434(3) 0.52698(16) 0.0347(7) Uani 1 1 d . . . . .
H4 H 0.638889 0.531788 0.531705 0.042 Uiso 1 1 calc R U . . .
C6 C 0.66080(10) 0.3573(3) 0.46261(16) 0.0353(7) Uani 1 1 d . U . . .
H6 H 0.673233 0.450124 0.473552 0.042 Uiso 1 1 calc R U . . .
C8 C 0.59237(9) 0.5509(3) 0.59842(17) 0.0351(7) Uani 1 1 d . . . . .
C10 C 0.59797(10) 0.4295(3) 0.55758(16) 0.0353(7) Uani 1 1 d . . . . .
C12 C 0.56455(10) 0.7032(3) 0.49108(17) 0.0354(7) Uani 1 1 d . . . . .
C14 C 0.57708(10) 0.8115(3) 0.60678(17) 0.0345(7) Uani 1 1 d . . . . .
C16 C 0.57773(10) 0.2989(3) 0.55129(17) 0.0363(7) Uani 1 1 d . . . . .
H16 H 0.560076 0.286254 0.572946 0.044 Uiso 1 1 calc R U . . .
C18 C 0.60901(10) 0.2012(3) 0.48246(17) 0.0377(7) Uani 1 1 d . . . . .
H18 H 0.612172 0.123873 0.456397 0.045 Uiso 1 1 calc R U . . .
C20 C 0.60300(9) 0.5150(3) 0.67264(16) 0.0347(7) Uani 1 1 d . . . . .
C22 C 0.58316(10) 0.1864(3) 0.51348(19) 0.0404(8) Uani 1 1 d . . . . .
H22 H 0.568803 0.098185 0.509042 0.048 Uiso 1 1 calc R U . . .
C24 C 0.67423(11) 0.2760(4) 0.42559(18) 0.0428(7) Uani 1 1 d . U . . .
C26 C 0.53959(10) 0.8883(4) 0.58430(17) 0.0385(7) Uani 1 1 d . . . . .
H26 H 0.515027 0.856066 0.544227 0.046 Uiso 1 1 calc R U . . .
C28 C 0.57860(9) 0.6800(3) 0.56798(17) 0.0352(7) Uani 1 1 d . . . . .
C30 C 0.70705(11) 0.3222(4) 0.40639(18) 0.0421(7) Uani 1 1 d . U . . .
C32 C 0.58532(10) 0.8023(3) 0.46978(17) 0.0389(7) Uani 1 1 d . . . . .
H32 H 0.607444 0.858453 0.504067 0.047 Uiso 1 1 calc R U . . .
C34 C 0.53119(10) 0.6263(4) 0.43942(18) 0.0421(8) Uani 1 1 d . . . . .
H34 H 0.516105 0.559375 0.452627 0.051 Uiso 1 1 calc R U . . .
C36 C 0.57809(11) 0.5580(4) 0.70308(19) 0.0424(8) Uani 1 1 d . . . . .
H36 H 0.554557 0.618714 0.677494 0.051 Uiso 1 1 calc R U . . .
C9 C 0.63767(11) 0.4273(4) 0.71230(19) 0.0440(8) Uani 1 1 d . . . . .
H9 H 0.655543 0.397618 0.693033 0.053 Uiso 1 1 calc R U . . .
C19 C 0.61290(11) 0.8639(4) 0.66432(19) 0.0439(8) Uani 1 1 d . . . . .
H19 H 0.638900 0.814368 0.680171 0.053 Uiso 1 1 calc R U . . .
C5 C 0.73526(11) 0.4315(4) 0.44149(18) 0.0467(8) Uani 1 1 d . U . . .
H5 H 0.733050 0.482571 0.477982 0.056 Uiso 1 1 calc R U . . .
C21 C 0.57348(12) 1.0597(4) 0.67708(19) 0.0475(9) Uani 1 1 d . . . . .
H21 H 0.572160 1.142961 0.701599 0.057 Uiso 1 1 calc R U . . .
C11 C 0.53756(11) 1.0105(4) 0.61935(19) 0.0449(8) Uani 1 1 d . . . . .
H11 H 0.511669 1.060521 0.603909 0.054 Uiso 1 1 calc R U . . .
C23 C 0.54156(12) 0.7422(4) 0.34931(19) 0.0489(9) Uani 1 1 d . . . . .
H23 H 0.534014 0.754520 0.300956 0.059 Uiso 1 1 calc R U . . .
C3 C 0.57424(12) 0.8203(4) 0.39929(19) 0.0469(8) Uani 1 1 d . . . . .
H3 H 0.589208 0.886554 0.385512 0.056 Uiso 1 1 calc R U . . .
C25 C 0.64638(12) 0.3829(4) 0.77963(19) 0.0514(9) Uani 1 1 d . . . . .
H25 H 0.670068 0.323384 0.806058 0.062 Uiso 1 1 calc R U . . .
C13 C 0.51983(11) 0.6469(4) 0.36871(19) 0.0490(9) Uani 1 1 d . . . . .
H13 H 0.496905 0.594632 0.333785 0.059 Uiso 1 1 calc R U . . .
C27 C 0.58705(12) 0.5135(4) 0.77068(19) 0.0490(9) Uani 1 1 d . . . . .
H27 H 0.569811 0.544717 0.790899 0.059 Uiso 1 1 calc R U . . .
C7 C 0.61092(12) 0.9881(4) 0.6988(2) 0.0500(9) Uani 1 1 d . . . . .
H7 H 0.635635 1.023463 0.737579 0.060 Uiso 1 1 calc R U . . .
C29 C 0.76607(12) 0.4662(5) 0.42403(19) 0.0521(8) Uani 1 1 d . U . . .
H29 H 0.784905 0.542331 0.448197 0.063 Uiso 1 1 calc R U . . .
C15 C 0.62059(12) 0.4252(4) 0.80788(19) 0.0495(9) Uani 1 1 d . . . . .
H15 H 0.626123 0.392966 0.853374 0.059 Uiso 1 1 calc R U . . .
C31 C 0.80489(12) 0.4319(5) 0.3564(2) 0.0607(11) Uani 1 1 d . U . . .
H31A H 0.827104 0.483465 0.396053 0.091 Uiso 1 1 calc R U . . .
H31B H 0.793850 0.492915 0.314409 0.091 Uiso 1 1 calc R U . . .
H31C H 0.816506 0.343535 0.347436 0.091 Uiso 1 1 calc R U . . .
C2 C 0.71234(15) 0.2522(5) 0.3540(2) 0.0597(9) Uani 1 1 d . U . . .
H2 H 0.693719 0.176569 0.328480 0.072 Uiso 1 1 calc R U . . .
C33 C 0.74393(14) 0.2905(5) 0.3386(2) 0.0604(9) Uani 1 1 d . U . . .
H33 H 0.746916 0.241262 0.302400 0.072 Uiso 1 1 calc R U . . .
C17 C 0.65947(15) 0.1333(5) 0.4042(3) 0.0674(10) Uani 1 1 d . U . . .
N2 N 0.65091(18) 0.0144(5) 0.3884(3) 0.1096(16) Uani 1 1 d . U . . .
Cl1 Cl 0.52451(5) 0.7749(2) 0.82548(7) 0.1045(6) Uani 1 1 d . U . . .
F2A F 0.7560(5) 0.6858(17) 0.5925(9) 0.073(2) Uani 0.38(2) 1 d D U P A 2
F4A F 0.7120(5) 0.5749(17) 0.6722(8) 0.068(2) Uani 0.38(2) 1 d . U P A 2
F3A F 0.6955(6) 0.710(2) 0.5789(8) 0.067(3) Uani 0.38(2) 1 d . U P A 2
F6A F 0.7224(5) 0.4951(16) 0.6010(9) 0.071(3) Uani 0.38(2) 1 d D U P A 2
F5A F 0.7547(7) 0.781(3) 0.6959(14) 0.055(3) Uani 0.38(2) 1 d . U P A 2
F1A F 0.7797(8) 0.552(3) 0.6944(14) 0.066(4) Uani 0.38(2) 1 d . U P A 2
C35 C 0.500000 0.8725(12) 0.750000 0.123(3) Uani 1 2 d S TU P . .
H35A H 0.521150 0.935421 0.746278 0.147 Uiso 0.5 1 calc R U P . .
H35B H 0.478848 0.935411 0.753722 0.147 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F5 1.567(17) . ?
P1 F1 1.597(15) . ?
P1 F3 1.592(11) . ?
P1 F6 1.614(10) . ?
P1 F2 1.658(11) . ?
P1 F4 1.608(9) . ?
P1 F2A 1.488(17) . ?
P1 F4A 1.546(15) . ?
P1 F3A 1.628(17) . ?
P1 F6A 1.600(15) . ?
P1 F5A 1.64(2) . ?
P1 F1A 1.62(3) . ?
N1 C29 1.341(5) . ?
N1 C31 1.480(5) . ?
N1 C33 1.324(5) . ?
C1 C4 1.403(4) . ?
C1 C6 1.456(4) . ?
C1 C18 1.406(4) . ?
C4 H4 0.9500 . ?
C4 C10 1.391(5) . ?
C6 H6 0.9500 . ?
C6 C24 1.338(5) . ?
C8 C10 1.499(4) . ?
C8 C20 1.493(4) . ?
C8 C28 1.348(4) . ?
C10 C16 1.390(4) . ?
C12 C28 1.501(5) . ?
C12 C32 1.389(4) . ?
C12 C34 1.393(4) . ?
C14 C26 1.396(4) . ?
C14 C28 1.495(4) . ?
C14 C19 1.393(5) . ?
C16 H16 0.9500 . ?
C16 C22 1.392(5) . ?
C18 H18 0.9500 . ?
C18 C22 1.375(5) . ?
C20 C36 1.387(5) . ?
C20 C9 1.398(5) . ?
C22 H22 0.9500 . ?
C24 C30 1.479(5) . ?
C24 C17 1.425(5) . ?
C26 H26 0.9500 . ?
C26 C11 1.384(5) . ?
C30 C5 1.385(5) . ?
C30 C2 1.385(5) . ?
C32 H32 0.9500 . ?
C32 C3 1.384(5) . ?
C34 H34 0.9500 . ?
C34 C13 1.390(5) . ?
C36 H36 0.9500 . ?
C36 C27 1.395(5) . ?
C9 H9 0.9500 . ?
C9 C25 1.392(5) . ?
C19 H19 0.9500 . ?
C19 C7 1.392(5) . ?
C5 H5 0.9500 . ?
C5 C29 1.359(5) . ?
C21 H21 0.9500 . ?
C21 C11 1.387(5) . ?
C21 C7 1.372(5) . ?
C11 H11 0.9500 . ?
C23 H23 0.9500 . ?
C23 C3 1.373(5) . ?
C23 C13 1.366(5) . ?
C3 H3 0.9500 . ?
C25 H25 0.9500 . ?
C25 C15 1.377(6) . ?
C13 H13 0.9500 . ?
C27 H27 0.9500 . ?
C27 C15 1.367(5) . ?
C7 H7 0.9500 . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C33 1.366(6) . ?
C33 H33 0.9500 . ?
C17 N2 1.156(6) . ?
Cl1 C35 1.703(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

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
F5 P1 F1 89.8(9) . . ?
F5 P1 F3 83.3(8) . . ?
F5 P1 F6 172.8(8) . . ?
F5 P1 F2 82.9(7) . . ?
F5 P1 F4 88.2(7) . . ?
F1 P1 F6 91.6(7) . . ?
F1 P1 F2 86.4(6) . . ?
F1 P1 F4 89.0(6) . . ?
F3 P1 F1 173.2(7) . . ?
F3 P1 F6 95.1(6) . . ?
F3 P1 F2 92.5(6) . . ?
F3 P1 F4 90.9(5) . . ?
F6 P1 F2 90.1(4) . . ?
F4 P1 F6 98.9(7) . . ?
F4 P1 F2 170.0(7) . . ?
F2A P1 F4A 162.5(9) . . ?
F2A P1 F3A 82.7(9) . . ?
F2A P1 F6A 90.8(6) . . ?
F2A P1 F5A 100.6(9) . . ?
F2A P1 F1A 95.8(12) . . ?
F4A P1 F3A 87.9(8) . . ?
F4A P1 F6A 73.6(10) . . ?
F4A P1 F5A 95.5(8) . . ?
F4A P1 F1A 90.7(10) . . ?
F3A P1 F5A 100.3(12) . . ?
F6A P1 F3A 84.9(8) . . ?
F6A P1 F5A 167.9(11) . . ?
F6A P1 F1A 84.5(11) . . ?
F1A P1 F3A 169.3(12) . . ?
F1A P1 F5A 90.4(13) . . ?
C29 N1 C31 120.7(3) . . ?
C33 N1 C29 119.7(3) . . ?
C33 N1 C31 119.6(3) . . ?
C4 C1 C6 116.3(3) . . ?
C4 C1 C18 118.2(3) . . ?
C18 C1 C6 125.4(3) . . ?
C1 C4 H4 119.1 . . ?
C10 C4 C1 121.9(3) . . ?
C10 C4 H4 119.1 . . ?
C1 C6 H6 113.9 . . ?
C24 C6 C1 132.3(3) . . ?
C24 C6 H6 113.9 . . ?
C20 C8 C10 114.7(3) . . ?
C28 C8 C10 120.5(3) . . ?
C28 C8 C20 124.8(3) . . ?
C4 C10 C8 120.8(3) . . ?
C16 C10 C4 118.5(3) . . ?
C16 C10 C8 120.7(3) . . ?
C32 C12 C28 120.0(3) . . ?
C32 C12 C34 118.2(3) . . ?
C34 C12 C28 121.8(3) . . ?
C26 C14 C28 120.3(3) . . ?
C19 C14 C26 118.1(3) . . ?
C19 C14 C28 121.6(3) . . ?
C10 C16 H16 119.8 . . ?
C10 C16 C22 120.4(3) . . ?
C22 C16 H16 119.8 . . ?
C1 C18 H18 120.0 . . ?
C22 C18 C1 120.0(3) . . ?
C22 C18 H18 120.0 . . ?
C36 C20 C8 122.4(3) . . ?
C36 C20 C9 117.8(3) . . ?
C9 C20 C8 119.7(3) . . ?
C16 C22 H22 119.5 . . ?
C18 C22 C16 120.9(3) . . ?
C18 C22 H22 119.5 . . ?
C6 C24 C30 123.5(3) . . ?
C6 C24 C17 122.5(3) . . ?
C17 C24 C30 113.9(3) . . ?
C14 C26 H26 119.4 . . ?
C11 C26 C14 121.2(3) . . ?
C11 C26 H26 119.4 . . ?
C8 C28 C12 121.5(3) . . ?
C8 C28 C14 124.1(3) . . ?
C14 C28 C12 114.5(3) . . ?
C5 C30 C24 122.4(3) . . ?
C2 C30 C24 121.0(3) . . ?
C2 C30 C5 116.5(3) . . ?
C12 C32 H32 119.5 . . ?
C3 C32 C12 120.9(3) . . ?
C3 C32 H32 119.5 . . ?
C12 C34 H34 119.8 . . ?
C13 C34 C12 120.4(3) . . ?
C13 C34 H34 119.8 . . ?
C20 C36 H36 119.5 . . ?
C20 C36 C27 121.0(3) . . ?
C27 C36 H36 119.5 . . ?
C20 C9 H9 119.5 . . ?
C25 C9 C20 120.9(3) . . ?
C25 C9 H9 119.5 . . ?
C14 C19 H19 119.7 . . ?
C7 C19 C14 120.6(3) . . ?
C7 C19 H19 119.7 . . ?
C30 C5 H5 119.8 . . ?
C29 C5 C30 120.4(3) . . ?
C29 C5 H5 119.8 . . ?
C11 C21 H21 120.0 . . ?
C7 C21 H21 120.0 . . ?
C7 C21 C11 120.0(3) . . ?
C26 C11 C21 119.7(3) . . ?
C26 C11 H11 120.1 . . ?
C21 C11 H11 120.1 . . ?
C3 C23 H23 119.8 . . ?
C13 C23 H23 119.8 . . ?
C13 C23 C3 120.4(3) . . ?
C32 C3 H3 120.1 . . ?
C23 C3 C32 119.9(3) . . ?
C23 C3 H3 120.1 . . ?
C9 C25 H25 120.1 . . ?
C15 C25 C9 119.9(3) . . ?
C15 C25 H25 120.1 . . ?
C34 C13 H13 119.9 . . ?
C23 C13 C34 120.1(3) . . ?
C23 C13 H13 119.9 . . ?
C36 C27 H27 119.9 . . ?
C15 C27 C36 120.1(3) . . ?
C15 C27 H27 119.9 . . ?
C19 C7 H7 119.8 . . ?
C21 C7 C19 120.4(3) . . ?
C21 C7 H7 119.8 . . ?
N1 C29 C5 121.4(4) . . ?
N1 C29 H29 119.3 . . ?
C5 C29 H29 119.3 . . ?
C25 C15 H15 119.9 . . ?
C27 C15 C25 120.2(3) . . ?
C27 C15 H15 119.9 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C2 H2 119.5 . . ?
C33 C2 C30 120.9(4) . . ?
C33 C2 H2 119.5 . . ?
N1 C33 C2 121.0(4) . . ?
N1 C33 H33 119.5 . . ?
C2 C33 H33 119.5 . . ?
N2 C17 C24 174.4(5) . . ?
Cl1 C35 Cl1 115.5(6) . 2_656 ?
Cl1 C35 H35A 108.4 2_656 . ?
Cl1 C35 H35A 108.4 . . ?
Cl1 C35 H35B 108.4 . . ?
Cl1 C35 H35B 108.4 2_656 . ?
H35A C35 H35B 107.5 . . ?

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
C1 C4 C10 C8 179.1(3) . . . . ?
C1 C4 C10 C16 1.1(5) . . . . ?
C1 C6 C24 C30 -176.9(3) . . . . ?
C1 C6 C24 C17 -0.2(6) . . . . ?
C1 C18 C22 C16 0.7(5) . . . . ?
C4 C1 C6 C24 179.8(3) . . . . ?
C4 C1 C18 C22 -1.3(5) . . . . ?
C4 C10 C16 C22 -1.8(5) . . . . ?
C6 C1 C4 C10 -177.4(3) . . . . ?
C6 C1 C18 C22 176.3(3) . . . . ?
C6 C24 C30 C5 19.8(6) . . . . ?
C6 C24 C30 C2 -163.4(4) . . . . ?
C8 C10 C16 C22 -179.8(3) . . . . ?
C8 C20 C36 C27 175.0(3) . . . . ?
C8 C20 C9 C25 -174.9(3) . . . . ?
C10 C8 C20 C36 -136.7(3) . . . . ?
C10 C8 C20 C9 39.1(4) . . . . ?
C10 C8 C28 C12 5.9(4) . . . . ?
C10 C8 C28 C14 -172.2(3) . . . . ?
C10 C16 C22 C18 0.9(5) . . . . ?
C12 C32 C3 C23 1.7(5) . . . . ?
C12 C34 C13 C23 0.5(6) . . . . ?
C14 C26 C11 C21 1.2(5) . . . . ?
C14 C19 C7 C21 0.8(6) . . . . ?
C18 C1 C4 C10 0.5(5) . . . . ?
C18 C1 C6 C24 2.2(6) . . . . ?
C20 C8 C10 C4 -122.4(3) . . . . ?
C20 C8 C10 C16 55.6(4) . . . . ?
C20 C8 C28 C12 -173.9(3) . . . . ?
C20 C8 C28 C14 8.0(5) . . . . ?
C20 C36 C27 C15 -0.6(5) . . . . ?
C20 C9 C25 C15 0.1(5) . . . . ?
C24 C30 C5 C29 177.1(4) . . . . ?
C24 C30 C2 C33 -176.8(4) . . . . ?
C26 C14 C28 C8 -125.9(4) . . . . ?
C26 C14 C28 C12 55.9(4) . . . . ?
C26 C14 C19 C7 1.0(5) . . . . ?
C28 C8 C10 C4 57.8(4) . . . . ?
C28 C8 C10 C16 -124.2(3) . . . . ?
C28 C8 C20 C36 43.0(5) . . . . ?
C28 C8 C20 C9 -141.2(3) . . . . ?
C28 C12 C32 C3 176.8(3) . . . . ?
C28 C12 C34 C13 -177.9(3) . . . . ?
C28 C14 C26 C11 -179.8(3) . . . . ?
C28 C14 C19 C7 178.7(3) . . . . ?
C30 C5 C29 N1 -0.9(6) . . . . ?
C30 C2 C33 N1 0.2(7) . . . . ?
C32 C12 C28 C8 -119.1(3) . . . . ?
C32 C12 C28 C14 59.2(4) . . . . ?
C32 C12 C34 C13 1.3(5) . . . . ?
C34 C12 C28 C8 60.1(4) . . . . ?
C34 C12 C28 C14 -121.6(3) . . . . ?
C34 C12 C32 C3 -2.4(5) . . . . ?
C36 C20 C9 C25 1.1(5) . . . . ?
C36 C27 C15 C25 1.8(5) . . . . ?
C9 C20 C36 C27 -0.9(5) . . . . ?
C9 C25 C15 C27 -1.6(5) . . . . ?
C19 C14 C26 C11 -2.0(5) . . . . ?
C19 C14 C28 C8 56.4(4) . . . . ?
C19 C14 C28 C12 -121.8(3) . . . . ?
C5 C30 C2 C33 0.1(6) . . . . ?
C11 C21 C7 C19 -1.7(6) . . . . ?
C3 C23 C13 C34 -1.2(6) . . . . ?
C13 C23 C3 C32 0.1(6) . . . . ?
C7 C21 C11 C26 0.7(5) . . . . ?
C29 N1 C33 C2 -0.8(6) . . . . ?
C31 N1 C29 C5 -178.4(4) . . . . ?
C31 N1 C33 C2 178.7(4) . . . . ?
C2 C30 C5 C29 0.3(6) . . . . ?
C33 N1 C29 C5 1.2(6) . . . . ?
C17 C24 C30 C5 -157.2(4) . . . . ?
C17 C24 C30 C2 19.6(6) . . . . ?

_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_cu_230228b_0m
_database_code_depnum_ccdc_archive 'CCDC 2246283'
loop_
_audit_author_name
_audit_author_address
'Guangle Niu'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2023-03-04 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_audit_creation_date             2023-02-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 P, C35 H27 N2'
_chemical_formula_sum            'C35 H27 F6 N2 P'
_chemical_formula_weight         620.55
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3266(4)
_cell_length_b                   21.8990(12)
_cell_length_c                   32.8375(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.772(3)
_cell_angle_gamma                90
_cell_volume                     5957.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8800
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      66.115
_cell_measurement_theta_min      2.429
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1284 before and 0.0775 after correction.
The Ratio of minimum to maximum transmission is 0.7699.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            51085
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.894
_diffrn_reflns_theta_max         66.894
_diffrn_reflns_theta_min         2.429
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7487
_reflns_number_total             10507
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00076(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         10507
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²+2.4971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1646
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F5A-F4A
 2.245 with sigma of 0.01
 F5-F3
 2.245 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
P1 \\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 0.004 and sigma
for terminal atoms of 0.008 within 2A
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C23(H23), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C35(H35), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47),
  C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58), C59(H59), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65),
  C67(H67), C68(H68)
5.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C69(H69A,H69B,H69C)
;
_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
P1 P 0.71038(9) 0.35990(4) 0.79331(3) 0.0419(2) Uani 1 1 d . U . . .
P2 P 0.32104(9) 0.57476(4) 0.72061(2) 0.0409(2) Uani 1 1 d . . . . .
F1 F 0.7074(5) 0.3402(2) 0.84074(12) 0.0819(12) Uani 0.619(3) 1 d . U P A 1
F1A F 0.7684(8) 0.3827(3) 0.83598(18) 0.0655(15) Uani 0.381(3) 1 d . U P A 2
F2 F 0.8274(4) 0.41288(16) 0.80864(14) 0.0661(10) Uani 0.619(3) 1 d . U P A 1
F2A F 0.8548(7) 0.4059(3) 0.7767(2) 0.0701(14) Uani 0.381(3) 1 d . U P A 2
F3 F 0.6983(6) 0.3779(2) 0.74729(12) 0.0794(11) Uani 0.619(3) 1 d D U P A 1
F3A F 0.6648(8) 0.3424(4) 0.7446(2) 0.0720(15) Uani 0.381(3) 1 d . U P A 2
F4 F 0.5890(4) 0.30362(16) 0.78068(13) 0.0559(9) Uani 0.619(3) 1 d . U P A 1
F4A F 0.5744(7) 0.3216(3) 0.8041(2) 0.0640(14) Uani 0.381(3) 1 d D U P A 2
F5 F 0.5593(5) 0.4037(2) 0.79886(14) 0.0635(11) Uani 0.619(3) 1 d D U P A 1
F5A F 0.6004(9) 0.4177(3) 0.7831(2) 0.0614(15) Uani 0.381(3) 1 d D U P A 2
F6 F 0.8453(6) 0.3067(2) 0.79829(15) 0.0596(12) Uani 0.619(3) 1 d . U P A 1
F6A F 0.8547(11) 0.3227(4) 0.7804(3) 0.0650(17) Uani 0.381(3) 1 d . U P A 2
F7 F 0.4102(3) 0.63596(11) 0.70974(7) 0.0787(7) Uani 1 1 d . . . . .
F8 F 0.3892(2) 0.58384(12) 0.76749(6) 0.0718(7) Uani 1 1 d . . . . .
F9 F 0.1649(2) 0.61321(8) 0.72971(5) 0.0462(4) Uani 1 1 d . . . . .
F10 F 0.2519(2) 0.56624(8) 0.67460(5) 0.0515(5) Uani 1 1 d . . . . .
F11 F 0.4749(2) 0.53612(12) 0.71267(7) 0.0774(7) Uani 1 1 d . . . . .
F12 F 0.2296(3) 0.51384(8) 0.73280(6) 0.0584(5) Uani 1 1 d . . . . .
N1 N 0.2435(3) 0.34813(11) 0.75592(7) 0.0360(6) Uani 1 1 d . . . . .
N2 N 0.5117(3) 0.26551(11) 0.61003(8) 0.0405(6) Uani 1 1 d . . . . .
N3 N 0.5425(6) 0.70739(13) 0.91128(10) 0.0879(14) Uani 1 1 d . . . . .
N4 N 0.7738(3) 0.59151(11) 0.76882(8) 0.0383(6) Uani 1 1 d . . . . .
C1 C 0.6031(3) -0.06301(11) 0.55776(8) 0.0287(6) Uani 1 1 d . . . . .
C2 C 0.3485(4) -0.21619(14) 0.61189(10) 0.0471(8) Uani 1 1 d . . . . .
H2 H 0.395203 -0.254845 0.618855 0.057 Uiso 1 1 calc R U . . .
C3 C 0.6887(3) 0.62841(12) 0.83056(9) 0.0368(7) Uani 1 1 d . . . . .
H3 H 0.660836 0.620128 0.857368 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4550(3) -0.00034(11) 0.60489(8) 0.0274(6) Uani 1 1 d . . . . .
C5 C 0.8356(3) -0.00638(13) 0.59442(9) 0.0365(7) Uani 1 1 d . . . . .
H5 H 0.816031 -0.027217 0.618803 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3630(3) 1.09672(11) 0.95060(8) 0.0293(6) Uani 1 1 d . . . . .
C7 C 0.8628(4) 1.10825(15) 0.87037(9) 0.0443(8) Uani 1 1 d . . . . .
H7 H 0.973625 1.099211 0.868784 0.053 Uiso 1 1 calc R U . . .
C8 C 0.2473(3) 0.99270(11) 0.93281(9) 0.0300(6) Uani 1 1 d . . . . .
C9 C 0.2107(3) 0.97753(12) 0.97216(9) 0.0348(6) Uani 1 1 d . . . . .
H9 H 0.267698 0.996485 0.995302 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6211(3) -0.11598(11) 0.53019(8) 0.0295(6) Uani 1 1 d . . . . .
C11 C 0.0346(4) 0.92427(13) 0.90519(10) 0.0404(7) Uani 1 1 d . . . . .
H11 H -0.027445 0.906890 0.882228 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4533(3) 0.05691(11) 0.58617(8) 0.0280(6) Uani 1 1 d . . . . .
H12 H 0.478535 0.059937 0.558657 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4839(4) 1.17354(13) 0.99624(9) 0.0406(7) Uani 1 1 d . . . . .
H13 H 0.576745 1.189651 1.011761 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3747(3) 1.03906(12) 0.92711(8) 0.0292(6) Uani 1 1 d . . . . .
C15 C 0.9637(3) 0.03370(14) 0.59465(11) 0.0434(8) Uani 1 1 d . . . . .
H15 H 1.033462 0.039386 0.619077 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4891(3) -0.14520(12) 0.50842(8) 0.0294(6) Uani 1 1 d . . . . .
H16 H 0.382747 -0.131357 0.511338 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2120(4) 0.39229(16) 0.78828(10) 0.0519(9) Uani 1 1 d . . . . .
H17A H 0.276095 0.381169 0.813883 0.078 Uiso 1 1 calc R U . . .
H17B H 0.097076 0.391536 0.792361 0.078 Uiso 1 1 calc R U . . .
H17C H 0.242096 0.433404 0.780030 0.078 Uiso 1 1 calc R U . . .
C18 C 0.7670(3) 0.01419(12) 0.52315(9) 0.0330(6) Uani 1 1 d . . . . .
H18 H 0.701979 0.006743 0.498190 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7634(4) 1.06565(13) 0.88646(9) 0.0380(7) Uani 1 1 d . . . . .
H19 H 0.807048 1.027715 0.896267 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3758(3) 0.10638(12) 0.64698(8) 0.0289(6) Uani 1 1 d . . . . .
C21 C 0.5761(3) 0.85943(12) 0.89194(9) 0.0330(6) Uani 1 1 d . . . . .
H21 H 0.589943 0.824492 0.909080 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5924(3) 0.85382(12) 0.85014(8) 0.0296(6) Uani 1 1 d . . . . .
C23 C 0.8940(3) 0.05569(13) 0.52406(10) 0.0399(7) Uani 1 1 d . . . . .
H23 H 0.913340 0.077235 0.499927 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7349(3) -0.01637(12) 0.55841(9) 0.0303(6) Uani 1 1 d . . . . .
C25 C 0.4462(4) -0.16819(12) 0.60254(9) 0.0355(7) Uani 1 1 d . . . . .
H25 H 0.559546 -0.173956 0.603294 0.043 Uiso 1 1 calc R U . . .
C26 C 0.3788(3) -0.11125(12) 0.59197(8) 0.0288(6) Uani 1 1 d . . . . .
C27 C 0.0039(4) 0.90793(13) 0.94433(10) 0.0421(7) Uani 1 1 d . . . . .
H27 H -0.076677 0.878415 0.948262 0.051 Uiso 1 1 calc R U . . .
C28 C 0.2143(3) 1.12559(12) 0.95242(9) 0.0324(6) Uani 1 1 d . . . . .
H28 H 0.120188 1.108613 0.937994 0.039 Uiso 1 1 calc R U . . .
C29 C 0.7331(4) 0.69734(14) 0.77697(9) 0.0412(7) Uani 1 1 d . . . . .
H29 H 0.735569 0.737451 0.766029 0.049 Uiso 1 1 calc R U . . .
C30 C 0.5400(3) 0.91518(12) 0.90870(9) 0.0330(6) Uani 1 1 d . . . . .
H30 H 0.529668 0.917993 0.937183 0.040 Uiso 1 1 calc R U . . .
C31 C 0.2085(4) 0.28905(14) 0.76071(10) 0.0436(7) Uani 1 1 d . . . . .
H31 H 0.160790 0.276431 0.784416 0.052 Uiso 1 1 calc R U . . .
C32 C 0.6002(3) 1.07788(12) 0.88839(8) 0.0314(6) Uani 1 1 d . . . . .
C33 C 0.5854(5) 0.72209(13) 0.88067(10) 0.0483(8) Uani 1 1 d . . . . .
C34 C 0.5186(3) 0.96736(12) 0.88428(8) 0.0291(6) Uani 1 1 d . . . . .
C35 C 0.3747(4) 0.04880(12) 0.66549(8) 0.0338(6) Uani 1 1 d . . . . .
H35 H 0.345403 0.045383 0.692618 0.041 Uiso 1 1 calc R U . . .
C36 C 0.4914(3) 1.02888(12) 0.90206(8) 0.0312(6) Uani 1 1 d . . . . .
C37 C 0.0907(4) 0.93459(13) 0.97760(10) 0.0396(7) Uani 1 1 d . . . . .
H37 H 0.068655 0.923678 1.004479 0.048 Uiso 1 1 calc R U . . .
C38 C 0.2134(3) -0.10376(13) 0.59231(9) 0.0346(6) Uani 1 1 d . . . . .
H38 H 0.165904 -0.065138 0.585612 0.042 Uiso 1 1 calc R U . . .
C39 C 0.1558(3) 0.96598(12) 0.89929(9) 0.0350(6) Uani 1 1 d . . . . .
H39 H 0.176828 0.976504 0.872267 0.042 Uiso 1 1 calc R U . . .
C40 C 0.5727(3) 0.90652(13) 0.82600(9) 0.0345(6) Uani 1 1 d . . . . .
H40 H 0.584751 0.904128 0.797577 0.041 Uiso 1 1 calc R U . . .
C41 C 0.5392(4) 1.13368(12) 0.87396(9) 0.0368(7) Uani 1 1 d . . . . .
H41 H 0.427969 1.142591 0.874895 0.044 Uiso 1 1 calc R U . . .
C42 C 0.5362(3) 0.96175(12) 0.84285(9) 0.0334(6) Uani 1 1 d . . . . .
H42 H 0.522678 0.996763 0.825764 0.040 Uiso 1 1 calc R U . . .
C43 C 0.3375(4) 1.20224(13) 0.99716(9) 0.0395(7) Uani 1 1 d . . . . .
H43 H 0.329553 1.238189 1.013033 0.047 Uiso 1 1 calc R U . . .
C44 C 0.6858(3) 0.68817(12) 0.81629(9) 0.0309(6) Uani 1 1 d . . . . .
C45 C 0.4152(4) -0.00277(12) 0.64509(8) 0.0349(7) Uani 1 1 d . . . . .
H45 H 0.416087 -0.041070 0.658700 0.042 Uiso 1 1 calc R U . . .
C46 C 0.5117(3) -0.19377(12) 0.48282(8) 0.0327(6) Uani 1 1 d . . . . .
H46 H 0.421219 -0.212573 0.467934 0.039 Uiso 1 1 calc R U . . .
C47 C 0.9914(4) 0.06558(13) 0.55983(11) 0.0454(8) Uani 1 1 d . . . . .
H47 H 1.077343 0.094221 0.560534 0.054 Uiso 1 1 calc R U . . .
C48 C 0.3566(3) 0.21894(12) 0.66699(8) 0.0300(6) Uani 1 1 d . . . . .
C49 C 0.3397(4) 0.32614(13) 0.69226(9) 0.0372(7) Uani 1 1 d . . . . .
H49 H 0.382649 0.340275 0.668252 0.045 Uiso 1 1 calc R U . . .
C50 C 0.3327(3) 0.15811(12) 0.67163(8) 0.0313(6) Uani 1 1 d . . . . .
H50 H 0.279010 0.147479 0.694809 0.038 Uiso 1 1 calc R U . . .
C51 C 0.7969(4) -0.18633(13) 0.49915(10) 0.0428(7) Uani 1 1 d . . . . .
H51 H 0.902800 -0.200471 0.496001 0.051 Uiso 1 1 calc R U . . .
C52 C 0.4853(3) -0.05868(12) 0.58304(8) 0.0292(6) Uani 1 1 d . . . . .
C53 C 0.2399(4) 0.24689(14) 0.73227(9) 0.0413(7) Uani 1 1 d . . . . .
H53 H 0.213558 0.205252 0.736238 0.050 Uiso 1 1 calc R U . . .
C54 C 0.2020(4) 1.17865(12) 0.97494(9) 0.0365(7) Uani 1 1 d . . . . .
H54 H 0.100833 1.198672 0.975075 0.044 Uiso 1 1 calc R U . . .
C55 C 0.8003(4) 1.16399(15) 0.85662(9) 0.0451(8) Uani 1 1 d . . . . .
H55 H 0.868716 1.193546 0.846100 0.054 Uiso 1 1 calc R U . . .
C56 C 0.7752(3) -0.13704(12) 0.52412(10) 0.0376(7) Uani 1 1 d . . . . .
H56 H 0.866951 -0.116977 0.537490 0.045 Uiso 1 1 calc R U . . .
C57 C 0.7313(4) 0.58126(14) 0.80637(10) 0.0421(7) Uani 1 1 d . . . . .
H57 H 0.730652 0.540626 0.816479 0.051 Uiso 1 1 calc R U . . .
C58 C 0.4158(3) 0.10937(12) 0.60674(8) 0.0295(6) Uani 1 1 d . . . . .
H58 H 0.417318 0.147793 0.593350 0.035 Uiso 1 1 calc R U . . .
C59 C 0.3060(4) 0.36701(13) 0.72217(10) 0.0404(7) Uani 1 1 d . . . . .
H59 H 0.327499 0.409202 0.718736 0.049 Uiso 1 1 calc R U . . .
C60 C 0.4399(4) 0.24350(12) 0.63436(9) 0.0336(6) Uani 1 1 d . . . . .
C61 C 0.6389(4) 1.17661(14) 0.85817(10) 0.0434(8) Uani 1 1 d . . . . .
H61 H 0.595806 1.214679 0.848444 0.052 Uiso 1 1 calc R U . . .
C62 C 0.4976(3) 1.12186(12) 0.97317(9) 0.0340(6) Uani 1 1 d . . . . .
H62 H 0.600071 1.103002 0.972590 0.041 Uiso 1 1 calc R U . . .
C63 C 0.7759(4) 0.64850(14) 0.75428(9) 0.0433(7) Uani 1 1 d . . . . .
H63 H 0.807647 0.655286 0.727663 0.052 Uiso 1 1 calc R U . . .
C64 C 0.6327(3) 0.79798(12) 0.82951(9) 0.0320(6) Uani 1 1 d . . . . .
H64 H 0.662773 0.803978 0.802640 0.038 Uiso 1 1 calc R U . . .
C65 C 0.1163(4) -0.15194(15) 0.60232(10) 0.0461(8) Uani 1 1 d . . . . .
H65 H 0.003562 -0.146199 0.603054 0.055 Uiso 1 1 calc R U . . .
C66 C 0.3106(3) 0.26414(12) 0.69727(8) 0.0312(6) Uani 1 1 d . . . . .
C67 C 0.1860(4) -0.20862(15) 0.61123(11) 0.0514(9) Uani 1 1 d . . . . .
H67 H 0.119867 -0.242295 0.616907 0.062 Uiso 1 1 calc R U . . .
C68 C 0.6653(4) -0.21517(13) 0.47874(9) 0.0386(7) Uani 1 1 d . . . . .
H68 H 0.680145 -0.249616 0.461941 0.046 Uiso 1 1 calc R U . . .
C69 C 0.8196(4) 0.54043(15) 0.74261(11) 0.0523(9) Uani 1 1 d . . . . .
H69A H 0.936987 0.535015 0.746159 0.079 Uiso 1 1 calc R U . . .
H69B H 0.784947 0.549768 0.713874 0.079 Uiso 1 1 calc R U . . .
H69C H 0.767027 0.502794 0.750475 0.079 Uiso 1 1 calc R U . . .
C70 C 0.6350(3) 0.73916(12) 0.84175(8) 0.0322(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F1 1.619(4) . ?
P1 F1A 1.520(5) . ?
P1 F2 1.565(3) . ?
P1 F2A 1.700(5) . ?
P1 F3 1.555(4) . ?
P1 F3A 1.651(7) . ?
P1 F4 1.621(3) . ?
P1 F4A 1.479(6) . ?
P1 F5 1.606(4) . ?
P1 F5A 1.578(7) . ?
P1 F6 1.615(5) . ?
P1 F6A 1.546(9) . ?
P2 F7 1.590(2) . ?
P2 F8 1.598(2) . ?
P2 F9 1.6019(18) . ?
P2 F10 1.5731(19) . ?
P2 F11 1.579(2) . ?
P2 F12 1.606(2) . ?
N1 C17 1.479(4) . ?
N1 C31 1.339(4) . ?
N1 C59 1.336(4) . ?
N2 C60 1.150(4) . ?
N3 C33 1.146(4) . ?
N4 C57 1.335(4) . ?
N4 C63 1.337(4) . ?
N4 C69 1.484(4) . ?
C1 C10 1.488(4) . ?
C1 C24 1.497(4) . ?
C1 C52 1.350(4) . ?
C2 H2 0.9500 . ?
C2 C25 1.383(4) . ?
C2 C67 1.361(5) . ?
C3 H3 0.9500 . ?
C3 C44 1.390(4) . ?
C3 C57 1.371(4) . ?
C4 C12 1.396(4) . ?
C4 C45 1.394(4) . ?
C4 C52 1.499(4) . ?
C5 H5 0.9500 . ?
C5 C15 1.380(4) . ?
C5 C24 1.397(4) . ?
C6 C14 1.488(4) . ?
C6 C28 1.396(4) . ?
C6 C62 1.393(4) . ?
C7 H7 0.9500 . ?
C7 C19 1.387(4) . ?
C7 C55 1.385(5) . ?
C8 C9 1.397(4) . ?
C8 C14 1.494(4) . ?
C8 C39 1.402(4) . ?
C9 H9 0.9500 . ?
C9 C37 1.397(4) . ?
C10 C16 1.404(4) . ?
C10 C56 1.396(4) . ?
C11 H11 0.9500 . ?
C11 C27 1.382(4) . ?
C11 C39 1.389(4) . ?
C12 H12 0.9500 . ?
C12 C58 1.384(4) . ?
C13 H13 0.9500 . ?
C13 C43 1.375(4) . ?
C13 C62 1.373(4) . ?
C14 C36 1.354(4) . ?
C15 H15 0.9500 . ?
C15 C47 1.379(5) . ?
C16 H16 0.9500 . ?
C16 C46 1.380(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C23 1.392(4) . ?
C18 C24 1.387(4) . ?
C19 H19 0.9500 . ?
C19 C32 1.393(4) . ?
C20 C35 1.400(4) . ?
C20 C50 1.458(4) . ?
C20 C58 1.396(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(4) . ?
C21 C30 1.385(4) . ?
C22 C40 1.400(4) . ?
C22 C64 1.454(4) . ?
C23 H23 0.9500 . ?
C23 C47 1.376(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(4) . ?
C26 C38 1.388(4) . ?
C26 C52 1.500(4) . ?
C27 H27 0.9500 . ?
C27 C37 1.377(4) . ?
C28 H28 0.9500 . ?
C28 C54 1.387(4) . ?
C29 H29 0.9500 . ?
C29 C44 1.402(4) . ?
C29 C63 1.371(4) . ?
C30 H30 0.9500 . ?
C30 C34 1.397(4) . ?
C31 H31 0.9500 . ?
C31 C53 1.357(4) . ?
C32 C36 1.502(4) . ?
C32 C41 1.388(4) . ?
C33 C70 1.432(4) . ?
C34 C36 1.495(4) . ?
C34 C42 1.388(4) . ?
C35 H35 0.9500 . ?
C35 C45 1.372(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C65 1.388(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C42 1.377(4) . ?
C41 H41 0.9500 . ?
C41 C61 1.389(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C54 1.381(4) . ?
C44 C70 1.482(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C68 1.381(4) . ?
C47 H47 0.9500 . ?
C48 C50 1.357(4) . ?
C48 C60 1.438(4) . ?
C48 C66 1.480(4) . ?
C49 H49 0.9500 . ?
C49 C59 1.378(4) . ?
C49 C66 1.392(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C56 1.378(4) . ?
C51 C68 1.379(4) . ?
C53 H53 0.9500 . ?
C53 C66 1.395(4) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C61 1.378(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C64 C70 1.349(4) . ?
C65 H65 0.9500 . ?
C65 C67 1.389(5) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?

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
F1 P1 F4 88.5(2) . . ?
F1A P1 F2A 86.1(4) . . ?
F1A P1 F3A 171.9(4) . . ?
F1A P1 F5A 93.2(4) . . ?
F1A P1 F6A 104.0(4) . . ?
F2 P1 F1 87.6(2) . . ?
F2 P1 F4 176.1(2) . . ?
F2 P1 F5 89.4(2) . . ?
F2 P1 F6 95.6(2) . . ?
F3 P1 F1 175.4(2) . . ?
F3 P1 F2 95.9(2) . . ?
F3 P1 F4 88.1(2) . . ?
F3 P1 F5 89.1(2) . . ?
F3 P1 F6 104.9(3) . . ?
F3A P1 F2A 85.8(4) . . ?
F4A P1 F1A 98.4(4) . . ?
F4A P1 F2A 174.3(3) . . ?
F4A P1 F3A 89.6(4) . . ?
F4A P1 F5A 93.7(3) . . ?
F4A P1 F6A 113.7(5) . . ?
F5 P1 F1 87.8(2) . . ?
F5 P1 F4 90.4(2) . . ?
F5 P1 F6 164.5(3) . . ?
F5A P1 F2A 82.6(3) . . ?
F5A P1 F3A 84.8(4) . . ?
F6 P1 F1 77.8(2) . . ?
F6 P1 F4 83.5(2) . . ?
F6A P1 F2A 68.2(4) . . ?
F6A P1 F3A 73.8(4) . . ?
F6A P1 F5A 144.5(4) . . ?
F7 P2 F8 89.01(13) . . ?
F7 P2 F9 90.27(12) . . ?
F7 P2 F12 178.33(12) . . ?
F8 P2 F9 88.34(10) . . ?
F8 P2 F12 89.69(12) . . ?
F9 P2 F12 88.64(10) . . ?
F10 P2 F7 91.07(12) . . ?
F10 P2 F8 179.24(12) . . ?
F10 P2 F9 90.91(10) . . ?
F10 P2 F11 90.15(11) . . ?
F10 P2 F12 90.22(11) . . ?
F11 P2 F7 90.56(14) . . ?
F11 P2 F8 90.60(12) . . ?
F11 P2 F9 178.64(13) . . ?
F11 P2 F12 90.50(13) . . ?
C31 N1 C17 119.4(3) . . ?
C59 N1 C17 120.4(3) . . ?
C59 N1 C31 120.3(2) . . ?
C57 N4 C63 120.1(3) . . ?
C57 N4 C69 121.1(3) . . ?
C63 N4 C69 118.9(3) . . ?
C10 C1 C24 115.0(2) . . ?
C52 C1 C10 123.6(2) . . ?
C52 C1 C24 121.3(2) . . ?
C25 C2 H2 119.7 . . ?
C67 C2 H2 119.7 . . ?
C67 C2 C25 120.7(3) . . ?
C44 C3 H3 119.7 . . ?
C57 C3 H3 119.7 . . ?
C57 C3 C44 120.7(3) . . ?
C12 C4 C52 123.3(2) . . ?
C45 C4 C12 117.3(2) . . ?
C45 C4 C52 119.2(2) . . ?
C15 C5 H5 119.9 . . ?
C15 C5 C24 120.2(3) . . ?
C24 C5 H5 119.9 . . ?
C28 C6 C14 120.7(2) . . ?
C62 C6 C14 121.3(2) . . ?
C62 C6 C28 117.9(3) . . ?
C19 C7 H7 120.1 . . ?
C55 C7 H7 120.1 . . ?
C55 C7 C19 119.9(3) . . ?
C9 C8 C14 120.1(2) . . ?
C9 C8 C39 118.4(3) . . ?
C39 C8 C14 121.5(2) . . ?
C8 C9 H9 119.9 . . ?
C37 C9 C8 120.2(3) . . ?
C37 C9 H9 119.9 . . ?
C16 C10 C1 122.9(2) . . ?
C56 C10 C1 119.6(2) . . ?
C56 C10 C16 117.4(2) . . ?
C27 C11 H11 119.8 . . ?
C27 C11 C39 120.3(3) . . ?
C39 C11 H11 119.8 . . ?
C4 C12 H12 119.2 . . ?
C58 C12 C4 121.5(2) . . ?
C58 C12 H12 119.2 . . ?
C43 C13 H13 119.6 . . ?
C62 C13 H13 119.6 . . ?
C62 C13 C43 120.8(3) . . ?
C6 C14 C8 115.3(2) . . ?
C36 C14 C6 122.9(2) . . ?
C36 C14 C8 121.8(2) . . ?
C5 C15 H15 119.6 . . ?
C47 C15 C5 120.7(3) . . ?
C47 C15 H15 119.6 . . ?
C10 C16 H16 119.6 . . ?
C46 C16 C10 120.9(3) . . ?
C46 C16 H16 119.6 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 H18 119.8 . . ?
C24 C18 H18 119.8 . . ?
C24 C18 C23 120.5(3) . . ?
C7 C19 H19 119.6 . . ?
C7 C19 C32 120.7(3) . . ?
C32 C19 H19 119.6 . . ?
C35 C20 C50 116.5(2) . . ?
C58 C20 C35 117.8(2) . . ?
C58 C20 C50 125.7(2) . . ?
C22 C21 H21 119.5 . . ?
C30 C21 H21 119.5 . . ?
C30 C21 C22 120.9(3) . . ?
C21 C22 C40 117.8(2) . . ?
C21 C22 C64 125.5(2) . . ?
C40 C22 C64 116.7(2) . . ?
C18 C23 H23 119.9 . . ?
C47 C23 C18 120.2(3) . . ?
C47 C23 H23 119.9 . . ?
C5 C24 C1 119.7(3) . . ?
C18 C24 C1 121.3(2) . . ?
C18 C24 C5 118.8(3) . . ?
C2 C25 H25 119.9 . . ?
C2 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C52 120.2(2) . . ?
C38 C26 C25 118.5(3) . . ?
C38 C26 C52 121.2(2) . . ?
C11 C27 H27 120.1 . . ?
C37 C27 C11 119.8(3) . . ?
C37 C27 H27 120.1 . . ?
C6 C28 H28 119.5 . . ?
C54 C28 C6 121.0(3) . . ?
C54 C28 H28 119.5 . . ?
C44 C29 H29 120.0 . . ?
C63 C29 H29 120.0 . . ?
C63 C29 C44 120.1(3) . . ?
C21 C30 H30 119.6 . . ?
C21 C30 C34 120.9(3) . . ?
C34 C30 H30 119.6 . . ?
N1 C31 H31 119.4 . . ?
N1 C31 C53 121.1(3) . . ?
C53 C31 H31 119.4 . . ?
C19 C32 C36 119.8(2) . . ?
C41 C32 C19 118.6(3) . . ?
C41 C32 C36 121.3(2) . . ?
N3 C33 C70 178.1(4) . . ?
C30 C34 C36 121.9(2) . . ?
C42 C34 C30 118.0(2) . . ?
C42 C34 C36 119.8(2) . . ?
C20 C35 H35 119.4 . . ?
C45 C35 C20 121.1(3) . . ?
C45 C35 H35 119.4 . . ?
C14 C36 C32 123.8(2) . . ?
C14 C36 C34 122.2(2) . . ?
C34 C36 C32 114.1(2) . . ?
C9 C37 H37 119.7 . . ?
C27 C37 C9 120.6(3) . . ?
C27 C37 H37 119.7 . . ?
C26 C38 H38 119.5 . . ?
C65 C38 C26 120.9(3) . . ?
C65 C38 H38 119.5 . . ?
C8 C39 H39 119.7 . . ?
C11 C39 C8 120.7(3) . . ?
C11 C39 H39 119.7 . . ?
C22 C40 H40 119.5 . . ?
C42 C40 C22 121.0(3) . . ?
C42 C40 H40 119.5 . . ?
C32 C41 H41 119.6 . . ?
C32 C41 C61 120.8(3) . . ?
C61 C41 H41 119.6 . . ?
C34 C42 H42 119.3 . . ?
C40 C42 C34 121.4(3) . . ?
C40 C42 H42 119.3 . . ?
C13 C43 H43 120.1 . . ?
C13 C43 C54 119.8(3) . . ?
C54 C43 H43 120.1 . . ?
C3 C44 C29 116.7(3) . . ?
C3 C44 C70 121.0(3) . . ?
C29 C44 C70 122.3(2) . . ?
C4 C45 H45 119.2 . . ?
C35 C45 C4 121.6(2) . . ?
C35 C45 H45 119.2 . . ?
C16 C46 H46 119.8 . . ?
C16 C46 C68 120.3(3) . . ?
C68 C46 H46 119.8 . . ?
C15 C47 H47 120.2 . . ?
C23 C47 C15 119.6(3) . . ?
C23 C47 H47 120.2 . . ?
C50 C48 C60 122.5(2) . . ?
C50 C48 C66 122.0(3) . . ?
C60 C48 C66 115.3(2) . . ?
C59 C49 H49 120.0 . . ?
C59 C49 C66 120.0(3) . . ?
C66 C49 H49 120.0 . . ?
C20 C50 H50 114.6 . . ?
C48 C50 C20 130.8(3) . . ?
C48 C50 H50 114.6 . . ?
C56 C51 H51 119.9 . . ?
C56 C51 C68 120.1(3) . . ?
C68 C51 H51 119.9 . . ?
C1 C52 C4 121.5(2) . . ?
C1 C52 C26 123.1(2) . . ?
C4 C52 C26 115.4(2) . . ?
C31 C53 H53 119.7 . . ?
C31 C53 C66 120.6(3) . . ?
C66 C53 H53 119.7 . . ?
C28 C54 H54 120.2 . . ?
C43 C54 C28 119.7(3) . . ?
C43 C54 H54 120.2 . . ?
C7 C55 H55 120.0 . . ?
C61 C55 C7 120.1(3) . . ?
C61 C55 H55 120.0 . . ?
C10 C56 H56 119.3 . . ?
C51 C56 C10 121.4(3) . . ?
C51 C56 H56 119.3 . . ?
N4 C57 C3 121.1(3) . . ?
N4 C57 H57 119.5 . . ?
C3 C57 H57 119.5 . . ?
C12 C58 C20 120.7(2) . . ?
C12 C58 H58 119.7 . . ?
C20 C58 H58 119.7 . . ?
N1 C59 C49 120.9(3) . . ?
N1 C59 H59 119.5 . . ?
C49 C59 H59 119.5 . . ?
N2 C60 C48 175.7(3) . . ?
C41 C61 H61 120.0 . . ?
C55 C61 C41 120.0(3) . . ?
C55 C61 H61 120.0 . . ?
C6 C62 H62 119.6 . . ?
C13 C62 C6 120.8(3) . . ?
C13 C62 H62 119.6 . . ?
N4 C63 C29 121.4(3) . . ?
N4 C63 H63 119.3 . . ?
C29 C63 H63 119.3 . . ?
C22 C64 H64 114.3 . . ?
C70 C64 C22 131.4(3) . . ?
C70 C64 H64 114.3 . . ?
C38 C65 H65 120.4 . . ?
C38 C65 C67 119.2(3) . . ?
C67 C65 H65 120.4 . . ?
C49 C66 C48 120.9(3) . . ?
C49 C66 C53 117.0(3) . . ?
C53 C66 C48 122.1(3) . . ?
C2 C67 C65 120.4(3) . . ?
C2 C67 H67 119.8 . . ?
C65 C67 H67 119.8 . . ?
C46 C68 H68 120.1 . . ?
C51 C68 C46 119.7(3) . . ?
C51 C68 H68 120.1 . . ?
N4 C69 H69A 109.5 . . ?
N4 C69 H69B 109.5 . . ?
N4 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C33 C70 C44 115.6(2) . . ?
C64 C70 C33 121.2(3) . . ?
C64 C70 C44 123.2(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 C31 C53 C66 0.3(5) . . . . ?
C1 C10 C16 C46 179.3(2) . . . . ?
C1 C10 C56 C51 179.4(3) . . . . ?
C2 C25 C26 C38 1.9(4) . . . . ?
C2 C25 C26 C52 178.2(3) . . . . ?
C3 C44 C70 C33 -1.9(4) . . . . ?
C3 C44 C70 C64 178.9(3) . . . . ?
C4 C12 C58 C20 -1.0(4) . . . . ?
C5 C15 C47 C23 -2.4(4) . . . . ?
C6 C14 C36 C32 -12.9(4) . . . . ?
C6 C14 C36 C34 169.4(2) . . . . ?
C6 C28 C54 C43 -2.4(4) . . . . ?
C7 C19 C32 C36 174.0(3) . . . . ?
C7 C19 C32 C41 -0.1(4) . . . . ?
C7 C55 C61 C41 0.7(5) . . . . ?
C8 C9 C37 C27 -1.8(4) . . . . ?
C8 C14 C36 C32 166.7(2) . . . . ?
C8 C14 C36 C34 -10.9(4) . . . . ?
C9 C8 C14 C6 -48.0(3) . . . . ?
C9 C8 C14 C36 132.3(3) . . . . ?
C9 C8 C39 C11 -1.6(4) . . . . ?
C10 C1 C24 C5 -115.5(3) . . . . ?
C10 C1 C24 C18 59.7(3) . . . . ?
C10 C1 C52 C4 -169.6(2) . . . . ?
C10 C1 C52 C26 11.7(4) . . . . ?
C10 C16 C46 C68 1.1(4) . . . . ?
C11 C27 C37 C9 -0.7(4) . . . . ?
C12 C4 C45 C35 0.5(4) . . . . ?
C12 C4 C52 C1 43.3(4) . . . . ?
C12 C4 C52 C26 -137.9(3) . . . . ?
C13 C43 C54 C28 1.1(4) . . . . ?
C14 C6 C28 C54 178.7(3) . . . . ?
C14 C6 C62 C13 -177.0(3) . . . . ?
C14 C8 C9 C37 179.4(2) . . . . ?
C14 C8 C39 C11 -178.1(2) . . . . ?
C15 C5 C24 C1 175.9(2) . . . . ?
C15 C5 C24 C18 0.6(4) . . . . ?
C16 C10 C56 C51 -2.8(4) . . . . ?
C16 C46 C68 C51 -2.5(4) . . . . ?
C17 N1 C31 C53 -178.1(3) . . . . ?
C17 N1 C59 C49 178.4(3) . . . . ?
C18 C23 C47 C15 0.7(4) . . . . ?
C19 C7 C55 C61 -1.3(5) . . . . ?
C19 C32 C36 C14 139.3(3) . . . . ?
C19 C32 C36 C34 -42.9(4) . . . . ?
C19 C32 C41 C61 -0.4(4) . . . . ?
C20 C35 C45 C4 -1.7(4) . . . . ?
C21 C22 C40 C42 -0.9(4) . . . . ?
C21 C22 C64 C70 13.6(5) . . . . ?
C21 C30 C34 C36 -175.5(3) . . . . ?
C21 C30 C34 C42 -0.6(4) . . . . ?
C22 C21 C30 C34 0.1(4) . . . . ?
C22 C40 C42 C34 0.4(4) . . . . ?
C22 C64 C70 C33 3.1(5) . . . . ?
C22 C64 C70 C44 -177.8(3) . . . . ?
C23 C18 C24 C1 -177.5(2) . . . . ?
C23 C18 C24 C5 -2.3(4) . . . . ?
C24 C1 C10 C16 -145.1(3) . . . . ?
C24 C1 C10 C56 32.7(4) . . . . ?
C24 C1 C52 C4 16.0(4) . . . . ?
C24 C1 C52 C26 -162.8(2) . . . . ?
C24 C5 C15 C47 1.8(4) . . . . ?
C24 C18 C23 C47 1.7(4) . . . . ?
C25 C2 C67 C65 -1.9(5) . . . . ?
C25 C26 C38 C65 -1.0(4) . . . . ?
C25 C26 C52 C1 48.1(4) . . . . ?
C25 C26 C52 C4 -130.7(3) . . . . ?
C26 C38 C65 C67 -1.4(5) . . . . ?
C27 C11 C39 C8 -0.8(4) . . . . ?
C28 C6 C14 C8 -43.9(3) . . . . ?
C28 C6 C14 C36 135.7(3) . . . . ?
C28 C6 C62 C13 -0.3(4) . . . . ?
C29 C44 C70 C33 178.1(3) . . . . ?
C29 C44 C70 C64 -1.1(4) . . . . ?
C30 C21 C22 C40 0.7(4) . . . . ?
C30 C21 C22 C64 178.8(3) . . . . ?
C30 C34 C36 C14 -52.5(4) . . . . ?
C30 C34 C36 C32 129.7(3) . . . . ?
C30 C34 C42 C40 0.3(4) . . . . ?
C31 N1 C59 C49 -1.8(4) . . . . ?
C31 C53 C66 C48 175.9(3) . . . . ?
C31 C53 C66 C49 -2.9(4) . . . . ?
C32 C41 C61 C55 0.1(5) . . . . ?
C35 C20 C50 C48 163.1(3) . . . . ?
C35 C20 C58 C12 -0.2(4) . . . . ?
C36 C32 C41 C61 -174.5(3) . . . . ?
C36 C34 C42 C40 175.3(3) . . . . ?
C38 C26 C52 C1 -135.7(3) . . . . ?
C38 C26 C52 C4 45.5(3) . . . . ?
C38 C65 C67 C2 2.8(5) . . . . ?
C39 C8 C9 C37 2.9(4) . . . . ?
C39 C8 C14 C6 128.4(3) . . . . ?
C39 C8 C14 C36 -51.2(4) . . . . ?
C39 C11 C27 C37 2.0(4) . . . . ?
C40 C22 C64 C70 -168.2(3) . . . . ?
C41 C32 C36 C14 -46.7(4) . . . . ?
C41 C32 C36 C34 131.1(3) . . . . ?
C42 C34 C36 C14 132.7(3) . . . . ?
C42 C34 C36 C32 -45.1(3) . . . . ?
C43 C13 C62 C6 -1.0(4) . . . . ?
C44 C3 C57 N4 1.2(5) . . . . ?
C44 C29 C63 N4 -0.1(5) . . . . ?
C45 C4 C12 C58 0.9(4) . . . . ?
C45 C4 C52 C1 -141.3(3) . . . . ?
C45 C4 C52 C26 37.5(3) . . . . ?
C50 C20 C35 C45 -179.2(3) . . . . ?
C50 C20 C58 C12 -179.4(3) . . . . ?
C50 C48 C66 C49 178.5(3) . . . . ?
C50 C48 C66 C53 -0.1(4) . . . . ?
C52 C1 C10 C16 40.1(4) . . . . ?
C52 C1 C10 C56 -142.2(3) . . . . ?
C52 C1 C24 C5 59.4(4) . . . . ?
C52 C1 C24 C18 -125.4(3) . . . . ?
C52 C4 C12 C58 176.3(2) . . . . ?
C52 C4 C45 C35 -175.1(3) . . . . ?
C52 C26 C38 C65 -177.2(3) . . . . ?
C55 C7 C19 C32 1.0(5) . . . . ?
C56 C10 C16 C46 1.5(4) . . . . ?
C56 C51 C68 C46 1.2(5) . . . . ?
C57 N4 C63 C29 -0.8(5) . . . . ?
C57 C3 C44 C29 -1.9(4) . . . . ?
C57 C3 C44 C70 178.1(3) . . . . ?
C58 C20 C35 C45 1.5(4) . . . . ?
C58 C20 C50 C48 -17.7(5) . . . . ?
C59 N1 C31 C53 2.1(5) . . . . ?
C59 C49 C66 C48 -175.6(3) . . . . ?
C59 C49 C66 C53 3.1(4) . . . . ?
C60 C48 C50 C20 -1.8(5) . . . . ?
C60 C48 C66 C49 3.5(4) . . . . ?
C60 C48 C66 C53 -175.1(3) . . . . ?
C62 C6 C14 C8 132.6(3) . . . . ?
C62 C6 C14 C36 -47.7(4) . . . . ?
C62 C6 C28 C54 2.0(4) . . . . ?
C62 C13 C43 C54 0.6(4) . . . . ?
C63 N4 C57 C3 0.3(4) . . . . ?
C63 C29 C44 C3 1.4(4) . . . . ?
C63 C29 C44 C70 -178.6(3) . . . . ?
C64 C22 C40 C42 -179.3(3) . . . . ?
C66 C48 C50 C20 -176.5(3) . . . . ?
C66 C49 C59 N1 -0.9(4) . . . . ?
C67 C2 C25 C26 -0.5(5) . . . . ?
C68 C51 C56 C10 1.5(5) . . . . ?
C69 N4 C57 C3 -179.8(3) . . . . ?
C69 N4 C63 C29 179.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
