# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
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data_ZSS_TPAPF6_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2165738'
loop_
_audit_author_name
_audit_author_address
'Bin Zhu'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2022-04-11 deposited with the CCDC.	2023-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        TPAPF6
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38.50 H37 F6 N6.50 O P'
_chemical_formula_weight         751.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.844(3)
_cell_length_b                   14.078(3)
_cell_length_c                   20.216(5)
_cell_angle_alpha                83.878(14)
_cell_angle_beta                 87.451(14)
_cell_angle_gamma                75.021(14)
_cell_volume                     3783.7(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9285
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      67.44

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             1562
_exptl_transmission_factor_min   0.6327
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.246
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80997
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.198
_diffrn_reflns_theta_max         65.073
_diffrn_reflns_theta_full        65.073
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             12711
_reflns_number_gt                8575
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1616P)²+4.0382P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12711
_refine_ls_number_parameters     1003
_refine_ls_number_restraints     238
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0999
_refine_ls_wR_factor_ref         0.3054
_refine_ls_wR_factor_gt          0.2792
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003

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
O100 O 0.6869(3) 0.4339(4) 0.2906(3) 0.1372(18) Uani 1 1 d D . . . .
C100 C 0.7614(6) 0.4670(6) 0.3163(4) 0.153(3) Uani 1 1 d D . . . .
H10A H 0.796066 0.417665 0.350337 0.184 Uiso 1 1 calc R U . . .
H10B H 0.731608 0.526982 0.337098 0.184 Uiso 1 1 calc R U . . .
C101 C 0.8311(6) 0.4862(8) 0.2669(4) 0.171(4) Uani 1 1 d D . . . .
H10C H 0.897465 0.443920 0.276087 0.205 Uiso 1 1 calc R U . . .
H10D H 0.833841 0.554659 0.263900 0.205 Uiso 1 1 calc R U . . .
C102 C 0.7924(7) 0.4638(10) 0.2052(5) 0.199(5) Uani 1 1 d D . . . .
H10E H 0.779669 0.521313 0.172715 0.239 Uiso 1 1 calc R U . . .
H10F H 0.840244 0.409987 0.186164 0.239 Uiso 1 1 calc R U . . .
C103 C 0.7038(6) 0.4371(8) 0.2229(4) 0.184(4) Uani 1 1 d D . . . .
H10G H 0.648281 0.484576 0.200546 0.220 Uiso 1 1 calc R U . . .
H10H H 0.707417 0.372810 0.208328 0.220 Uiso 1 1 calc R U . . .
O101 O 0.7963(6) 0.2000(4) 0.6907(3) 0.117(2) Uani 0.65 1 d D U P A 1
C104 C 0.7435(11) 0.1909(10) 0.7492(5) 0.181(4) Uani 0.869(8) 1 d D U P A 1
H102 H 0.686525 0.248059 0.748601 0.217 Uiso 0.869(8) 1 calc R U P A 1
H103 H 0.785842 0.195737 0.785015 0.217 Uiso 0.869(8) 1 calc R U P A 1
C105 C 0.7073(10) 0.1076(8) 0.7668(5) 0.182(4) Uani 0.869(8) 1 d D U P A 1
H10M H 0.635220 0.122704 0.762633 0.219 Uiso 0.869(8) 1 calc R U P A 1
H10N H 0.725405 0.078994 0.811778 0.219 Uiso 0.869(8) 1 calc R U P A 1
C106 C 0.7598(10) 0.0418(7) 0.7167(6) 0.194(5) Uani 0.869(8) 1 d D U P A 1
H10O H 0.812022 -0.012416 0.736450 0.233 Uiso 0.869(8) 1 calc R U P A 1
H10P H 0.713833 0.015792 0.693517 0.233 Uiso 0.869(8) 1 calc R U P A 1
C107 C 0.7989(12) 0.1087(7) 0.6750(6) 0.216(5) Uani 0.869(8) 1 d D U P A 1
H100 H 0.868650 0.076245 0.666892 0.259 Uiso 0.869(8) 1 calc R U P A 1
H101 H 0.765692 0.117116 0.632737 0.259 Uiso 0.869(8) 1 calc R U P A 1
O102 O 0.7925(14) 0.1369(12) 0.7304(11) 0.159(5) Uani 0.35 1 d D U P A 2
C108 C 0.737(3) 0.208(4) 0.768(3) 0.169(11) Uani 0.131(8) 1 d D U P A 2
H10I H 0.750555 0.271312 0.752054 0.202 Uiso 0.131(8) 1 calc R U P A 2
H10J H 0.758652 0.192391 0.813824 0.202 Uiso 0.131(8) 1 calc R U P A 2
C109 C 0.635(3) 0.217(4) 0.766(3) 0.174(11) Uani 0.131(8) 1 d D U P A 2
H10K H 0.596160 0.284900 0.766920 0.209 Uiso 0.131(8) 1 calc R U P A 2
H10L H 0.612570 0.175916 0.801735 0.209 Uiso 0.131(8) 1 calc R U P A 2
C110 C 0.627(3) 0.181(5) 0.700(3) 0.205(13) Uani 0.131(8) 1 d D U P A 2
H11A H 0.602189 0.121888 0.705082 0.246 Uiso 0.131(8) 1 calc R U P A 2
H11B H 0.584209 0.231175 0.670395 0.246 Uiso 0.131(8) 1 calc R U P A 2
C111 C 0.727(3) 0.160(5) 0.6789(15) 0.175(10) Uani 0.131(8) 1 d D U P A 2
H11C H 0.740524 0.105988 0.651368 0.210 Uiso 0.131(8) 1 calc R U P A 2
H11D H 0.738352 0.217820 0.651647 0.210 Uiso 0.131(8) 1 calc R U P A 2
P001 P 0.99560(12) 0.18192(11) 0.38433(9) 0.1060(5) Uani 1 1 d . . . . .
P002 P 0.43062(14) 0.24162(12) 0.62638(9) 0.1072(5) Uani 1 1 d . . . . .
N003 N 0.3139(2) 0.5582(2) 0.43529(17) 0.0672(9) Uani 1 1 d . . . . .
N004 N 0.3895(2) 1.0238(2) 0.91895(17) 0.0673(9) Uani 1 1 d . . . . .
N005 N 1.1034(3) -0.4407(2) 0.07935(17) 0.0693(9) Uani 1 1 d . . . . .
C008 C 0.4578(3) 0.9512(3) 0.88626(19) 0.0602(9) Uani 1 1 d . . . . .
C9 C 0.4299(3) 0.8685(3) 0.8683(2) 0.0630(10) Uani 1 1 d . . . . .
H9 H 0.365356 0.862559 0.878061 0.076 Uiso 1 1 calc R U . . .
N00A N 1.2009(3) 0.0684(3) 0.5327(2) 0.0886(12) Uani 1 1 d . . . . .
C00D C 0.5939(3) 0.8027(3) 0.82061(19) 0.0611(9) Uani 1 1 d . . . . .
C00E C 0.5248(3) 0.2290(3) 0.35023(19) 0.0595(9) Uani 1 1 d . . . . .
C00F C 1.0393(3) -0.3663(3) 0.11278(19) 0.0612(9) Uani 1 1 d . . . . .
C00G C 0.9127(3) -0.2149(3) 0.1804(2) 0.0632(10) Uani 1 1 d . . . . .
C00H C 0.9910(3) 0.3891(3) 0.62983(19) 0.0605(9) Uani 1 1 d . . . . .
C00I C 0.7600(3) 0.0241(3) 0.25505(19) 0.0633(10) Uani 1 1 d . . . . .
C00J C 0.7527(3) 0.5764(3) 0.73522(18) 0.0571(9) Uani 1 1 d . . . . .
C00K C 0.3134(3) 0.9970(3) 0.96154(19) 0.0639(10) Uani 1 1 d . . . . .
C00L C 0.4952(3) 0.7967(3) 0.8368(2) 0.0632(10) Uani 1 1 d . . . . .
H00L H 0.474335 0.742778 0.825703 0.076 Uiso 1 1 calc R U . . .
C00M C 0.6680(3) 0.7314(3) 0.7859(2) 0.0630(10) Uani 1 1 d . . . . .
H00M H 0.723258 0.753322 0.769807 0.076 Uiso 1 1 calc R U . . .
C00N C 0.3976(3) 1.1230(3) 0.9138(2) 0.0633(10) Uani 1 1 d . . . . .
C00O C 0.5978(3) 0.0637(3) 0.3103(2) 0.0667(10) Uani 1 1 d . . . . .
H00O H 0.540400 0.045031 0.325588 0.080 Uiso 1 1 calc R U . . .
C00P C 0.8924(3) 0.5562(3) 0.6576(2) 0.0658(10) Uani 1 1 d . . . . .
H00P H 0.933802 0.584462 0.628761 0.079 Uiso 1 1 calc R U . . .
C00R C 0.8821(3) -0.2967(3) 0.1658(2) 0.0666(10) Uani 1 1 d . . . . .
H00R H 0.818319 -0.301812 0.179027 0.080 Uiso 1 1 calc R U . . .
F00S F 0.8831(3) 0.1864(3) 0.3884(3) 0.1568(16) Uani 1 1 d . . . . .
C00T C 0.6203(3) 0.8858(3) 0.8380(2) 0.0650(10) Uani 1 1 d . . . . .
H00T H 0.684461 0.892502 0.827452 0.078 Uiso 1 1 calc R U . . .
C00U C 0.8424(3) -0.1399(3) 0.2149(2) 0.0673(10) Uani 1 1 d . . . . .
H00U H 0.790726 -0.161305 0.237542 0.081 Uiso 1 1 calc R U . . .
C00V C 0.5945(3) 0.5912(3) 0.7983(2) 0.0698(11) Uani 1 1 d . . . . .
C00W C 0.6730(3) -0.0022(3) 0.2795(2) 0.0700(11) Uani 1 1 d . . . . .
H00W H 0.665992 -0.065010 0.274761 0.084 Uiso 1 1 calc R U . . .
C00X C 0.9428(3) -0.3700(3) 0.1325(2) 0.0669(10) Uani 1 1 d . . . . .
H00X H 0.919124 -0.423034 0.122950 0.080 Uiso 1 1 calc R U . . .
C00Y C 0.8151(3) 0.6166(3) 0.6905(2) 0.0664(10) Uani 1 1 d . . . . .
H00Y H 0.804259 0.684815 0.682877 0.080 Uiso 1 1 calc R U . . .
C00Z C 1.0792(3) 0.2157(3) 0.5995(2) 0.0685(10) Uani 1 1 d . . . . .
C010 C 0.5548(3) 0.9584(3) 0.8701(2) 0.0651(10) Uani 1 1 d . . . . .
H010 H 0.575441 1.012560 0.881009 0.078 Uiso 1 1 calc R U . . .
C011 C 1.0991(3) -0.5415(3) 0.0896(2) 0.0645(10) Uani 1 1 d . . . . .
C012 C 0.5238(3) 0.3247(3) 0.3543(2) 0.0636(10) Uani 1 1 d . . . . .
H012 H 0.579301 0.343763 0.335446 0.076 Uiso 1 1 calc R U . . .
C013 C 0.7691(3) 0.1176(3) 0.2654(2) 0.0745(12) Uani 1 1 d . . . . .
H013 H 0.826823 0.136341 0.250834 0.089 Uiso 1 1 calc R U . . .
C014 C 1.0723(3) -0.5835(3) 0.1505(2) 0.0691(10) Uani 1 1 d . . . . .
H014 H 1.055431 -0.545188 0.186048 0.083 Uiso 1 1 calc R U . . .
C015 C 0.7709(3) 0.4739(3) 0.7444(2) 0.0729(11) Uani 1 1 d . . . . .
H015 H 0.730314 0.445485 0.773764 0.087 Uiso 1 1 calc R U . . .
C016 C 0.4405(3) 0.1921(3) 0.3744(2) 0.0746(12) Uani 1 1 d . . . . .
C017 C 1.1807(3) -0.4160(3) 0.0370(2) 0.0718(11) Uani 1 1 d . . . . .
C018 C 0.8398(3) -0.0441(3) 0.2196(2) 0.0654(10) Uani 1 1 d . . . . .
C019 C 0.6944(3) 0.1825(3) 0.2966(2) 0.0725(11) Uani 1 1 d . . . . .
H019 H 0.702535 0.244405 0.302981 0.087 Uiso 1 1 calc R U . . .
N01A N 0.5371(3) 0.5488(3) 0.8188(3) 0.0996(14) Uani 1 1 d . . . . .
C01B C 1.0098(3) -0.2111(3) 0.1604(2) 0.0726(11) Uani 1 1 d . . . . .
H01B H 1.032771 -0.157328 0.169241 0.087 Uiso 1 1 calc R U . . .
C01C C 1.0526(3) 0.4380(3) 0.5864(2) 0.0765(12) Uani 1 1 d . . . . .
C01D C 0.4192(3) 1.1702(3) 0.8529(2) 0.0750(12) Uani 1 1 d . . . . .
H01D H 0.427548 1.137048 0.814768 0.090 Uiso 1 1 calc R U . . .
C01E C 1.0718(3) -0.2851(3) 0.1279(2) 0.0720(11) Uani 1 1 d . . . . .
H01E H 1.136382 -0.281207 0.115870 0.086 Uiso 1 1 calc R U . . .
N01F N 0.3741(3) 0.1616(3) 0.3914(3) 0.1088(16) Uani 1 1 d . . . . .
C01G C 0.3820(3) 1.1758(3) 0.9690(2) 0.0743(11) Uani 1 1 d . . . . .
H01G H 0.365909 1.146209 1.009911 0.089 Uiso 1 1 calc R U . . .
C01H C 0.3348(3) 0.9118(3) 1.0055(2) 0.0747(11) Uani 1 1 d . . . . .
H01H H 0.399704 0.871629 1.007913 0.090 Uiso 1 1 calc R U . . .
C01I C 1.0071(3) 0.2899(3) 0.6341(2) 0.0710(11) Uani 1 1 d . . . . .
H01I H 0.965156 0.264475 0.664203 0.085 Uiso 1 1 calc R U . . .
F01J F 0.4617(4) 0.3071(4) 0.6743(2) 0.1695(19) Uani 1 1 d . . . . .
F01K F 0.5294(4) 0.2395(4) 0.5856(3) 0.186(2) Uani 1 1 d . . . . .
F01L F 0.3349(3) 0.2426(4) 0.6727(2) 0.1629(17) Uani 1 1 d . . . . .
C01M C 0.8474(3) 0.4140(3) 0.7112(2) 0.0751(12) Uani 1 1 d . . . . .
H01M H 0.857808 0.345776 0.718446 0.090 Uiso 1 1 calc R U . . .
C01N C 1.0703(3) -0.6811(3) 0.1588(3) 0.0827(13) Uani 1 1 d . . . . .
H01N H 1.050935 -0.707909 0.199761 0.099 Uiso 1 1 calc R U . . .
C01O C 0.3783(4) 0.3883(3) 0.4316(2) 0.0821(14) Uani 1 1 d . . . . .
H01O H 0.375811 0.324442 0.447297 0.099 Uiso 1 1 calc R U . . .
C01P C 0.3127(3) 0.4662(3) 0.4561(2) 0.0794(13) Uani 1 1 d . . . . .
H01P H 0.265884 0.454714 0.488354 0.095 Uiso 1 1 calc R U . . .
C01Q C 0.9138(4) -0.0002(4) 0.1865(3) 0.0967(17) Uani 1 1 d . . . . .
C01R C 1.1259(4) -0.6012(4) 0.0383(2) 0.0839(13) Uani 1 1 d . . . . .
H01R H 1.144508 -0.574943 -0.003042 0.101 Uiso 1 1 calc R U . . .
N01S N 1.1005(4) 0.4777(3) 0.5528(3) 0.1108(17) Uani 1 1 d . . . . .
C01T C 0.4491(4) 0.4996(3) 0.3634(2) 0.0827(14) Uani 1 1 d . . . . .
H01T H 0.496663 0.512821 0.332310 0.099 Uiso 1 1 calc R U . . .
C01U C 0.2168(3) 1.0564(4) 0.9593(2) 0.0780(12) Uani 1 1 d . . . . .
H01U H 0.200982 1.113259 0.929805 0.094 Uiso 1 1 calc R U . . .
C01V C 1.0970(4) -0.7402(4) 0.1069(3) 0.0937(15) Uani 1 1 d . . . . .
H01V H 1.095512 -0.806267 0.112420 0.112 Uiso 1 1 calc R U . . .
C01W C 0.2444(4) 0.6434(3) 0.4657(3) 0.0890(15) Uani 1 1 d D . . . .
H01A H 0.222691 0.698218 0.431811 0.107 Uiso 1 1 calc R U . . .
H01C H 0.185700 0.623993 0.484250 0.107 Uiso 1 1 calc R U . . .
C01X C 0.2599(4) 0.8867(4) 1.0455(3) 0.0951(16) Uani 1 1 d . . . . .
H01X H 0.274333 0.828625 1.074053 0.114 Uiso 1 1 calc R U . . .
C01Y C 0.3815(4) 0.5754(3) 0.3883(3) 0.0884(15) Uani 1 1 d . . . . .
H01Y H 0.381418 0.640045 0.372969 0.106 Uiso 1 1 calc R U . . .
C020 C 0.1430(4) 1.0308(5) 1.0014(3) 0.0977(16) Uani 1 1 d . . . . .
H020 H 0.078339 1.071657 1.000762 0.117 Uiso 1 1 calc R U . . .
C021 C 1.1582(4) -0.3457(4) -0.0153(3) 0.1004(16) Uani 1 1 d . . . . .
H021 H 1.091860 -0.314531 -0.025009 0.121 Uiso 1 1 calc R U . . .
C022 C 0.4281(4) 1.2663(3) 0.8491(3) 0.0896(15) Uani 1 1 d . . . . .
H022 H 0.443665 1.296825 0.808343 0.108 Uiso 1 1 calc R U . . .
C023 C 1.0712(4) 0.1201(3) 0.6090(3) 0.0965(17) Uani 1 1 d . . . . .
H023 H 1.022982 0.104092 0.638469 0.116 Uiso 1 1 calc R U . . .
C024 C 0.1653(5) 0.9462(5) 1.0435(3) 0.1071(19) Uani 1 1 d . . . . .
H024 H 0.115581 0.929134 1.071090 0.129 Uiso 1 1 calc R U . . .
C025 C 0.3901(4) 1.2717(4) 0.9638(3) 0.0915(15) Uani 1 1 d . . . . .
H025 H 0.379030 1.306289 1.001300 0.110 Uiso 1 1 calc R U . . .
C026 C 0.4144(4) 1.3173(4) 0.9041(3) 0.0972(16) Uani 1 1 d . . . . .
H026 H 0.421293 1.381598 0.901215 0.117 Uiso 1 1 calc R U . . .
N027 N 0.9695(5) 0.0391(4) 0.1598(4) 0.152(3) Uani 1 1 d . . . . .
C2 C 0.6067(3) 0.1580(3) 0.31901(19) 0.0589(9) Uani 1 1 d . . . . .
C1 C 0.4487(3) 0.4021(3) 0.38373(19) 0.0598(9) Uani 1 1 d . . . . .
C028 C 1.1251(4) -0.6994(4) 0.0479(3) 0.0979(16) Uani 1 1 d . . . . .
H028 H 1.144470 -0.738668 0.013042 0.117 Uiso 1 1 calc R U . . .
C029 C 1.1330(5) 0.0484(4) 0.5757(3) 0.111(2) Uani 1 1 d . . . . .
H029 H 1.127150 -0.016217 0.583513 0.133 Uiso 1 1 calc R U . . .
C02A C 1.2786(4) -0.4626(5) 0.0509(3) 0.1045(17) Uani 1 1 d . . . . .
H02A H 1.294142 -0.511474 0.086391 0.125 Uiso 1 1 calc R U . . .
C02B C 1.2128(5) 0.1573(4) 0.5245(4) 0.129(3) Uani 1 1 d . . . . .
H02E H 1.262922 0.170427 0.495540 0.155 Uiso 1 1 calc R U . . .
F02C F 0.4821(4) 0.1466(4) 0.6685(4) 0.219(3) Uani 1 1 d . . . . .
F02D F 0.3701(6) 0.3321(5) 0.5865(3) 0.271(4) Uani 1 1 d . . . . .
F02E F 1.0025(4) 0.0894(4) 0.3441(4) 0.228(3) Uani 1 1 d . . . . .
F02F F 1.0142(6) 0.1075(6) 0.4435(4) 0.281(5) Uani 1 1 d . . . . .
C02G C 1.1545(5) 0.2320(4) 0.5568(4) 0.131(3) Uani 1 1 d . . . . .
H02G H 1.165625 0.294667 0.550035 0.157 Uiso 1 1 calc R U . . .
F02H F 1.1077(4) 0.1755(5) 0.3759(5) 0.278(4) Uani 1 1 d . . . . .
C02I C 0.2958(5) 0.6742(5) 0.5183(3) 0.126(2) Uani 1 1 d D . . . .
H02B H 0.352259 0.695860 0.499421 0.188 Uiso 1 1 calc R U . . .
H02C H 0.318269 0.619378 0.551296 0.188 Uiso 1 1 calc R U . . .
H02D H 0.250572 0.727377 0.538562 0.188 Uiso 1 1 calc R U . . .
C02J C 1.2575(5) -0.0071(5) 0.4877(4) 0.132(3) Uani 1 1 d D . . . .
H02J H 1.232223 -0.025703 0.450625 0.158 Uiso 1 1 calc R U . . .
F02K F 0.9803(6) 0.2720(5) 0.4213(4) 0.237(3) Uani 1 1 d . . . . .
C02L C 1.3321(7) -0.3665(7) -0.0404(5) 0.149(3) Uani 1 1 d . . . . .
H02L H 1.383218 -0.349946 -0.066840 0.179 Uiso 1 1 calc R U . . .
F02M F 0.4041(6) 0.1748(6) 0.5806(4) 0.273(4) Uani 1 1 d . . . . .
C02N C 1.2350(7) -0.3202(6) -0.0543(4) 0.139(3) Uani 1 1 d . . . . .
H02N H 1.219835 -0.271608 -0.089905 0.167 Uiso 1 1 calc R U . . .
F02O F 0.9838(6) 0.2491(6) 0.3203(3) 0.259(3) Uani 1 1 d . . . . .
C02P C 1.3543(5) -0.4363(7) 0.0118(5) 0.147(3) Uani 1 1 d . . . . .
H02P H 1.420779 -0.467048 0.021514 0.176 Uiso 1 1 calc R U . . .
C02U C 1.3506(8) -0.0424(6) 0.5106(4) 0.186(4) Uani 1 1 d D . . . .
H02F H 1.380618 0.011408 0.513179 0.279 Uiso 1 1 calc R U . . .
H02H H 1.389550 -0.087024 0.480926 0.279 Uiso 1 1 calc R U . . .
H02I H 1.348326 -0.076764 0.554016 0.279 Uiso 1 1 calc R U . . .
C6 C 0.6706(3) 0.6386(3) 0.77296(19) 0.0585(9) Uani 1 1 d . . . . .
C7 C 0.9100(3) 0.4540(3) 0.66657(18) 0.0585(9) 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
O100 C103 1.377(7) . ?
O100 C100 1.378(7) . ?
C100 C101 1.412(7) . ?
C101 C102 1.474(9) . ?
C102 C103 1.394(7) . ?
O101 C107 1.347(7) . ?
O101 C104 1.375(8) . ?
C104 C105 1.397(8) . ?
C104 C107 1.997(14) . ?
C105 C106 1.483(10) . ?
C106 C107 1.395(8) . ?
O102 C111 1.367(10) . ?
O102 C108 1.372(10) . ?
C108 C109 1.401(10) . ?
C108 C111 2.01(2) . ?
C109 C110 1.481(13) . ?
C110 C111 1.402(10) . ?
P001 F02F 1.488(5) . ?
P001 F02K 1.503(5) . ?
P001 F02O 1.507(5) . ?
P001 F02H 1.535(5) . ?
P001 F00S 1.542(4) . ?
P001 F02E 1.588(6) . ?
P002 F02D 1.504(5) . ?
P002 F02M 1.507(5) . ?
P002 F02C 1.530(5) . ?
P002 F01J 1.551(4) . ?
P002 F01K 1.560(4) . ?
P002 F01L 1.587(4) . ?
N003 C01P 1.323(5) . ?
N003 C01Y 1.350(5) . ?
N003 C01W 1.501(5) . ?
N004 C008 1.402(5) . ?
N004 C00N 1.422(5) . ?
N004 C00K 1.432(5) . ?
N005 C00F 1.399(5) . ?
N005 C011 1.429(5) . ?
N005 C017 1.431(5) . ?
C008 C010 1.395(5) . ?
C008 C9 1.404(6) . ?
C9 C00L 1.362(5) . ?
N00A C02B 1.297(6) . ?
N00A C029 1.315(6) . ?
N00A C02J 1.511(7) . ?
C00D C00T 1.395(6) . ?
C00D C00L 1.413(5) . ?
C00D C00M 1.451(5) . ?
C00E C012 1.354(5) . ?
C00E C016 1.442(6) . ?
C00E C2 1.473(5) . ?
C00F C00X 1.389(5) . ?
C00F C01E 1.399(6) . ?
C00G C00R 1.388(6) . ?
C00G C01B 1.399(6) . ?
C00G C00U 1.454(5) . ?
C00H C01I 1.350(6) . ?
C00H C01C 1.442(6) . ?
C00H C7 1.478(5) . ?
C00I C013 1.393(6) . ?
C00I C00W 1.403(6) . ?
C00I C018 1.477(5) . ?
C00J C015 1.393(5) . ?
C00J C00Y 1.399(5) . ?
C00J C6 1.480(5) . ?
C00K C01U 1.381(6) . ?
C00K C01H 1.388(6) . ?
C00M C6 1.351(5) . ?
C00N C01G 1.385(6) . ?
C00N C01D 1.393(6) . ?
C00O C00W 1.379(5) . ?
C00O C2 1.393(5) . ?
C00P C00Y 1.378(5) . ?
C00P C7 1.389(5) . ?
C00R C00X 1.369(5) . ?
C00T C010 1.377(5) . ?
C00U C018 1.352(6) . ?
C00V N01A 1.150(5) . ?
C00V C6 1.435(6) . ?
C00Z C02G 1.371(6) . ?
C00Z C023 1.372(6) . ?
C00Z C01I 1.460(5) . ?
C011 C01R 1.382(6) . ?
C011 C014 1.386(6) . ?
C012 C1 1.457(5) . ?
C013 C019 1.372(5) . ?
C014 C01N 1.374(6) . ?
C015 C01M 1.371(5) . ?
C016 N01F 1.136(5) . ?
C017 C021 1.357(7) . ?
C017 C02A 1.372(7) . ?
C018 C01Q 1.434(6) . ?
C019 C2 1.390(5) . ?
C01B C01E 1.374(6) . ?
C01C N01S 1.134(5) . ?
C01D C022 1.385(6) . ?
C01G C025 1.376(6) . ?
C01H C01X 1.383(6) . ?
C01M C7 1.398(5) . ?
C01N C01V 1.387(7) . ?
C01O C01P 1.354(6) . ?
C01O C1 1.377(5) . ?
C01Q N027 1.146(6) . ?
C01R C028 1.378(7) . ?
C01T C01Y 1.350(6) . ?
C01T C1 1.393(6) . ?
C01U C020 1.395(7) . ?
C01V C028 1.352(8) . ?
C01W C02I 1.465(8) . ?
C01X C024 1.361(8) . ?
C020 C024 1.362(8) . ?
C021 C02N 1.393(8) . ?
C022 C026 1.367(7) . ?
C023 C029 1.361(7) . ?
C025 C026 1.375(7) . ?
C02A C02P 1.388(9) . ?
C02B C02G 1.358(7) . ?
C02J C02U 1.340(10) . ?
C02L C02P 1.352(12) . ?
C02L C02N 1.361(12) . ?

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
C103 O100 C100 106.2(5) . . ?
O100 C100 C101 112.1(6) . . ?
C100 C101 C102 103.8(6) . . ?
C103 C102 C101 106.4(7) . . ?
O100 C103 C102 111.2(7) . . ?
C107 O101 C104 94.4(7) . . ?
O101 C104 C105 120.8(8) . . ?
O101 C104 C107 42.3(4) . . ?
C105 C104 C107 78.7(6) . . ?
C104 C105 C106 100.7(7) . . ?
C107 C106 C105 99.8(7) . . ?
O101 C107 C106 122.9(9) . . ?
O101 C107 C104 43.4(4) . . ?
C106 C107 C104 79.6(6) . . ?
C111 O102 C108 94.5(13) . . ?
O102 C108 C109 112(2) . . ?
O102 C108 C111 42.6(7) . . ?
C109 C108 C111 78.8(10) . . ?
C108 C109 C110 101.3(13) . . ?
C111 C110 C109 100.5(13) . . ?
O102 C111 C110 113(2) . . ?
O102 C111 C108 42.8(7) . . ?
C110 C111 C108 79.3(10) . . ?
F02F P001 F02K 97.0(5) . . ?
F02F P001 F02O 174.0(5) . . ?
F02K P001 F02O 88.2(5) . . ?
F02F P001 F02H 91.2(4) . . ?
F02K P001 F02H 90.9(4) . . ?
F02O P001 F02H 85.7(4) . . ?
F02F P001 F00S 90.6(4) . . ?
F02K P001 F00S 92.0(3) . . ?
F02O P001 F00S 92.1(4) . . ?
F02H P001 F00S 176.4(5) . . ?
F02F P001 F02E 84.5(4) . . ?
F02K P001 F02E 175.5(4) . . ?
F02O P001 F02E 90.5(4) . . ?
F02H P001 F02E 93.4(4) . . ?
F00S P001 F02E 83.7(3) . . ?
F02D P002 F02M 91.5(5) . . ?
F02D P002 F02C 174.1(4) . . ?
F02M P002 F02C 85.8(5) . . ?
F02D P002 F01J 90.6(4) . . ?
F02M P002 F01J 177.7(4) . . ?
F02C P002 F01J 92.2(4) . . ?
F02D P002 F01K 94.7(4) . . ?
F02M P002 F01K 90.0(3) . . ?
F02C P002 F01K 90.6(3) . . ?
F01J P002 F01K 88.9(3) . . ?
F02D P002 F01L 88.3(3) . . ?
F02M P002 F01L 93.1(3) . . ?
F02C P002 F01L 86.7(3) . . ?
F01J P002 F01L 87.9(3) . . ?
F01K P002 F01L 175.7(3) . . ?
C01P N003 C01Y 119.6(3) . . ?
C01P N003 C01W 120.6(3) . . ?
C01Y N003 C01W 119.7(4) . . ?
C008 N004 C00N 121.3(3) . . ?
C008 N004 C00K 119.6(3) . . ?
C00N N004 C00K 119.0(3) . . ?
C00F N005 C011 122.5(3) . . ?
C00F N005 C017 118.6(3) . . ?
C011 N005 C017 118.8(3) . . ?
C010 C008 N004 121.7(4) . . ?
C010 C008 C9 117.7(3) . . ?
N004 C008 C9 120.6(3) . . ?
C00L C9 C008 121.6(4) . . ?
C02B N00A C029 119.3(4) . . ?
C02B N00A C02J 119.2(5) . . ?
C029 N00A C02J 121.2(5) . . ?
C00T C00D C00L 116.6(3) . . ?
C00T C00D C00M 118.0(3) . . ?
C00L C00D C00M 125.3(4) . . ?
C012 C00E C016 120.4(3) . . ?
C012 C00E C2 123.8(3) . . ?
C016 C00E C2 115.7(3) . . ?
C00X C00F C01E 117.7(3) . . ?
C00X C00F N005 122.2(4) . . ?
C01E C00F N005 120.1(3) . . ?
C00R C00G C01B 116.9(3) . . ?
C00R C00G C00U 118.3(4) . . ?
C01B C00G C00U 124.8(4) . . ?
C01I C00H C01C 120.3(3) . . ?
C01I C00H C7 123.6(3) . . ?
C01C C00H C7 116.1(3) . . ?
C013 C00I C00W 117.6(4) . . ?
C013 C00I C018 120.6(4) . . ?
C00W C00I C018 121.9(4) . . ?
C015 C00J C00Y 117.6(3) . . ?
C015 C00J C6 119.9(3) . . ?
C00Y C00J C6 122.5(3) . . ?
C01U C00K C01H 119.0(4) . . ?
C01U C00K N004 120.0(4) . . ?
C01H C00K N004 121.1(4) . . ?
C9 C00L C00D 121.2(4) . . ?
C6 C00M C00D 131.1(4) . . ?
C01G C00N C01D 118.4(4) . . ?
C01G C00N N004 120.7(4) . . ?
C01D C00N N004 120.9(4) . . ?
C00W C00O C2 120.9(4) . . ?
C00Y C00P C7 121.4(4) . . ?
C00X C00R C00G 122.2(4) . . ?
C010 C00T C00D 122.4(4) . . ?
C018 C00U C00G 130.7(4) . . ?
N01A C00V C6 176.6(4) . . ?
C00O C00W C00I 121.1(4) . . ?
C00R C00X C00F 120.9(4) . . ?
C00P C00Y C00J 120.8(4) . . ?
C02G C00Z C023 115.7(4) . . ?
C02G C00Z C01I 126.5(4) . . ?
C023 C00Z C01I 117.8(4) . . ?
C00T C010 C008 120.4(4) . . ?
C01R C011 C014 118.1(4) . . ?
C01R C011 N005 119.7(4) . . ?
C014 C011 N005 122.2(4) . . ?
C00E C012 C1 129.5(4) . . ?
C019 C013 C00I 121.0(4) . . ?
C01N C014 C011 120.6(4) . . ?
C01M C015 C00J 121.5(4) . . ?
N01F C016 C00E 177.5(5) . . ?
C021 C017 C02A 120.1(5) . . ?
C021 C017 N005 120.8(4) . . ?
C02A C017 N005 119.1(5) . . ?
C00U C018 C01Q 121.0(4) . . ?
C00U C018 C00I 123.9(4) . . ?
C01Q C018 C00I 115.0(4) . . ?
C013 C019 C2 121.6(4) . . ?
C01E C01B C00G 121.4(4) . . ?
N01S C01C C00H 178.9(5) . . ?
C022 C01D C00N 120.0(4) . . ?
C01B C01E C00F 121.0(4) . . ?
C025 C01G C00N 120.5(4) . . ?
C01X C01H C00K 120.1(4) . . ?
C00H C01I C00Z 130.9(4) . . ?
C015 C01M C7 120.9(4) . . ?
C014 C01N C01V 120.7(5) . . ?
C01P C01O C1 121.1(4) . . ?
N003 C01P C01O 121.4(4) . . ?
N027 C01Q C018 176.7(6) . . ?
C028 C01R C011 120.4(5) . . ?
C01Y C01T C1 120.9(4) . . ?
C00K C01U C020 119.9(5) . . ?
C028 C01V C01N 118.4(5) . . ?
C02I C01W N003 109.6(4) . . ?
C024 C01X C01H 120.4(5) . . ?
N003 C01Y C01T 120.7(4) . . ?
C024 C020 C01U 120.2(5) . . ?
C017 C021 C02N 119.8(6) . . ?
C026 C022 C01D 121.2(5) . . ?
C029 C023 C00Z 120.7(5) . . ?
C01X C024 C020 120.4(5) . . ?
C01G C025 C026 121.1(5) . . ?
C022 C026 C025 118.8(5) . . ?
C019 C2 C00O 117.8(3) . . ?
C019 C2 C00E 121.6(3) . . ?
C00O C2 C00E 120.6(3) . . ?
C01O C1 C01T 116.2(4) . . ?
C01O C1 C012 126.3(4) . . ?
C01T C1 C012 117.5(3) . . ?
C01V C028 C01R 121.7(5) . . ?
N00A C029 C023 121.5(5) . . ?
C017 C02A C02P 119.5(7) . . ?
N00A C02B C02G 122.1(5) . . ?
C02B C02G C00Z 120.6(5) . . ?
C02U C02J N00A 107.9(7) . . ?
C02P C02L C02N 120.0(6) . . ?
C02L C02N C021 120.1(7) . . ?
C02L C02P C02A 120.5(7) . . ?
C00M C6 C00V 121.4(3) . . ?
C00M C6 C00J 123.6(3) . . ?
C00V C6 C00J 114.9(3) . . ?
C00P C7 C01M 117.7(3) . . ?
C00P C7 C00H 121.6(3) . . ?
C01M C7 C00H 120.7(4) . . ?

_refine_diff_density_max         0.548
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.063



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_exptl_crystal_preparation       'Luminescent,Photo-sensitizing properties'
