#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:37:13 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/29/7062952.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062952
loop_
_publ_author_name
'Yang, Fei'
'Li, Yunong'
'Huang, Kecheng'
'Wei, Wei'
'Xu, Yanqing'
_publ_section_title
;
 A cyclophane-based host--guest charge transfer complex for NIR-II
 photothermal conversion
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2901
_journal_page_last               2906
_journal_paper_doi               10.1039/D3NJ05714C
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C58 H40 F12 N4 O9 P2 S4'
_chemical_formula_weight         1355.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-14 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.0790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5817(3)
_cell_length_b                   20.0466(4)
_cell_length_c                   25.8921(5)
_cell_measurement_reflns_used    4267
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      3.71
_cell_volume                     6521.1(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'hybrid pixel array detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54525
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        65.149
_diffrn_reflns_theta_max         65.149
_diffrn_reflns_theta_min         3.419
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.8938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_platon_squeeze_details
'Seven disordered water molecules were removed from the Formula unit by the SQUEEZE process'
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         11117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0583
_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)+(0.0753P)²+3.2815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7900
_reflns_number_total             11117
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj05714c2.cif
_cod_data_source_block           TTF-TBox-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062952.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062952
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.859
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
S1 S 0.52464(7) 0.41469(4) 0.20988(3) 0.0315(2) Uani 1 1 d . . . . .
S2 S 0.63910(7) 0.42140(5) 0.11308(3) 0.0357(2) Uani 1 1 d . . . . .
S3 S 0.81804(7) 0.31912(5) 0.16174(4) 0.0353(2) Uani 1 1 d . . . . .
S4 S 0.69177(7) 0.30214(5) 0.25420(4) 0.0371(2) Uani 1 1 d . . . . .
P1 P -0.12270(8) 0.65492(5) 0.34542(4) 0.0424(3) Uani 1 1 d . . . . .
P2 P 0.53962(12) 0.69344(6) 0.05813(5) 0.0663(4) Uani 1 1 d . . . . .
F1 F -0.1610(2) 0.68516(14) 0.39792(11) 0.0736(8) Uani 1 1 d . . . . .
F2 F -0.24285(18) 0.65388(11) 0.32263(10) 0.0540(6) Uani 1 1 d . . . . .
F3 F -0.10842(19) 0.72829(12) 0.32336(12) 0.0674(8) Uani 1 1 d . . . . .
F4 F -0.0851(2) 0.62432(16) 0.29301(12) 0.0829(9) Uani 1 1 d . . . . .
F5 F -0.0023(2) 0.65624(13) 0.36719(13) 0.0743(8) Uani 1 1 d . . . . .
F6 F -0.1375(2) 0.58184(11) 0.36785(12) 0.0713(8) Uani 1 1 d . . . . .
F7 F 0.4416(4) 0.7289(3) 0.07939(19) 0.176(3) Uani 1 1 d . . . . .
F8 F 0.5507(5) 0.75593(17) 0.02114(18) 0.154(2) Uani 1 1 d . . . . .
F9 F 0.4650(3) 0.65948(14) 0.01377(11) 0.0807(9) Uani 1 1 d . . . . .
F10 F 0.6401(3) 0.66311(18) 0.03455(15) 0.1094(13) Uani 1 1 d . . . . .
F11 F 0.5258(3) 0.6293(2) 0.09160(14) 0.1288(16) Uani 1 1 d . . . . .
F12 F 0.6116(3) 0.7248(2) 0.10230(14) 0.1289(16) Uani 1 1 d . . . . .
O1 O 0.53185(19) 0.58806(12) 0.27895(9) 0.0362(6) Uani 1 1 d . . . . .
O2 O 0.7246(2) 0.44485(13) 0.38284(9) 0.0393(6) Uani 1 1 d . . . . .
O3 O 0.9128(2) 0.55830(13) 0.09002(9) 0.0376(6) Uani 1 1 d . . . . .
O4 O 1.09109(18) 0.40381(12) 0.18866(9) 0.0345(6) Uani 1 1 d . . . . .
O5 O 0.0987(4) 0.5194(2) 0.3562(2) 0.1230(17) Uani 1 1 d . . . . .
O6 O 0.1323(4) 0.5576(3) 0.2517(2) 0.135(2) Uani 1 1 d . . . . .
O7 O 0.3292(4) 0.5894(3) 0.22219(18) 0.1136(16) Uani 1 1 d . . . . .
O8 O 0.3124(7) 0.6946(3) 0.1529(3) 0.207(4) Uani 1 1 d . . . . .
N1 N 0.6289(2) 0.51613(13) 0.33059(10) 0.0264(6) Uani 1 1 d . . . . .
N2 N 1.0023(2) 0.48145(13) 0.13961(10) 0.0254(6) Uani 1 1 d . . . . .
N3 N 0.7181(2) 0.21228(13) 0.06448(10) 0.0262(6) Uani 1 1 d . . . . .
N4 N 0.3506(2) 0.28105(14) 0.19792(11) 0.0310(7) Uani 1 1 d . . . . .
C1 C 0.3766(3) 0.57638(19) 0.50324(14) 0.0420(10) Uani 1 1 d . . . . .
H1A H 0.300728 0.577055 0.492554 0.063 Uiso 1 1 calc R U . . .
H1B H 0.397521 0.619880 0.517774 0.063 Uiso 1 1 calc R U . . .
H1C H 0.389969 0.541680 0.529451 0.063 Uiso 1 1 calc R U . . .
C2 C 0.4409(3) 0.56179(17) 0.45693(13) 0.0328(8) Uani 1 1 d . . . . .
C3 C 0.4089(3) 0.51296(17) 0.42188(12) 0.0312(8) Uani 1 1 d . . . . .
H3 H 0.343720 0.490351 0.426542 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4680(3) 0.49532(17) 0.37992(12) 0.0279(8) Uani 1 1 d . . . . .
C5 C 0.5610(3) 0.53080(17) 0.37346(13) 0.0297(8) Uani 1 1 d . . . . .
C6 C 0.5946(3) 0.58091(17) 0.40720(13) 0.0326(8) Uani 1 1 d . . . . .
H6 H 0.658242 0.604833 0.401812 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5340(3) 0.59594(18) 0.44924(13) 0.0354(8) Uani 1 1 d . . . . .
H7 H 0.556995 0.629979 0.472793 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6096(3) 0.55140(16) 0.28459(12) 0.0266(7) Uani 1 1 d . . . . .
C9 C 0.7145(3) 0.47258(16) 0.34115(13) 0.0283(8) Uani 1 1 d . . . . .
C10 C 0.6877(2) 0.54344(15) 0.24453(12) 0.0227(7) Uani 1 1 d . . . . .
C11 C 0.7895(3) 0.46366(16) 0.29972(12) 0.0256(7) Uani 1 1 d . . . . .
C12 C 0.6762(3) 0.57907(16) 0.19885(12) 0.0259(7) Uani 1 1 d . . . . .
H12 H 0.616622 0.607668 0.192775 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7757(2) 0.50013(15) 0.25350(12) 0.0217(7) Uani 1 1 d . . . . .
C14 C 0.8755(3) 0.42122(16) 0.30735(12) 0.0276(7) Uani 1 1 d . . . . .
H14 H 0.884479 0.396663 0.338653 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7522(3) 0.57309(16) 0.16148(13) 0.0271(7) Uani 1 1 d . . . . .
H15 H 0.744279 0.598364 0.130479 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8507(2) 0.49368(15) 0.21534(11) 0.0211(7) Uani 1 1 d . . . . .
C17 C 0.9490(3) 0.41428(16) 0.26927(13) 0.0291(8) Uani 1 1 d . . . . .
H17 H 1.007688 0.384843 0.274822 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8379(2) 0.53131(15) 0.16903(12) 0.0228(7) Uani 1 1 d . . . . .
C19 C 0.9375(2) 0.44952(15) 0.22390(12) 0.0233(7) Uani 1 1 d . . . . .
C20 C 0.9183(3) 0.52615(16) 0.12964(12) 0.0255(7) Uani 1 1 d . . . . .
C21 C 1.0167(3) 0.44173(16) 0.18418(12) 0.0251(7) Uani 1 1 d . . . . .
C22 C 1.0882(2) 0.48198(16) 0.10424(12) 0.0248(7) Uani 1 1 d . . . . .
C23 C 1.1684(3) 0.52775(17) 0.11274(13) 0.0300(8) Uani 1 1 d . . . . .
H23 H 1.166519 0.557725 0.141092 0.036 Uiso 1 1 calc R U . . .
C24 C 1.2522(3) 0.53039(17) 0.08002(13) 0.0293(8) Uani 1 1 d . . . . .
H24 H 1.306514 0.562912 0.085559 0.035 Uiso 1 1 calc R U . . .
C25 C 1.2568(2) 0.48565(16) 0.03922(12) 0.0249(7) Uani 1 1 d . . . . .
C26 C 1.3469(3) 0.48851(18) 0.00324(14) 0.0349(9) Uani 1 1 d . . . . .
H26A H 1.399710 0.454259 0.013154 0.052 Uiso 1 1 calc R U . . .
H26B H 1.380414 0.532622 0.005474 0.052 Uiso 1 1 calc R U . . .
H26C H 1.319202 0.480509 -0.032319 0.052 Uiso 1 1 calc R U . . .
C27 C 1.1761(2) 0.43923(15) 0.03162(12) 0.0229(7) Uani 1 1 d . . . . .
H27 H 1.179506 0.408345 0.003927 0.028 Uiso 1 1 calc R U . . .
C28 C 1.0892(2) 0.43621(15) 0.06347(12) 0.0216(7) Uani 1 1 d . . . . .
C29 C 1.0052(2) 0.38493(15) 0.05268(12) 0.0228(7) Uani 1 1 d . . . . .
C30 C 0.9027(3) 0.40303(17) 0.03642(13) 0.0306(8) Uani 1 1 d . . . . .
H30 H 0.884261 0.448921 0.033956 0.037 Uiso 1 1 calc R U . . .
C31 C 0.8260(3) 0.35467(17) 0.02361(13) 0.0300(8) Uani 1 1 d . . . . .
H31 H 0.756258 0.367834 0.011983 0.036 Uiso 1 1 calc R U . . .
C32 C 0.8512(3) 0.28758(16) 0.02776(12) 0.0265(7) Uani 1 1 d . . . . .
C33 C 0.9543(3) 0.26961(17) 0.04332(15) 0.0363(9) Uani 1 1 d . . . . .
H33 H 0.973164 0.223767 0.045339 0.044 Uiso 1 1 calc R U . . .
C34 C 1.0297(3) 0.31763(17) 0.05592(15) 0.0347(8) Uani 1 1 d . . . . .
H34 H 1.099737 0.304337 0.067013 0.042 Uiso 1 1 calc R U . . .
C35 C 0.7682(3) 0.23442(17) 0.01618(13) 0.0297(8) Uani 1 1 d . . . . .
H35A H 0.712483 0.252181 -0.008566 0.036 Uiso 1 1 calc R U . . .
H35B H 0.801752 0.195658 -0.000154 0.036 Uiso 1 1 calc R U . . .
C36 C 0.7651(3) 0.16485(16) 0.09415(14) 0.0306(8) Uani 1 1 d . . . . .
H36 H 0.828835 0.144572 0.083826 0.037 Uiso 1 1 calc R U . . .
C37 C 0.7222(3) 0.14537(17) 0.13912(14) 0.0328(8) Uani 1 1 d . . . . .
H37 H 0.756003 0.111829 0.160085 0.039 Uiso 1 1 calc R U . . .
C38 C 0.6288(3) 0.17506(16) 0.15391(13) 0.0289(8) Uani 1 1 d . . . . .
H38 H 0.597799 0.161296 0.184819 0.035 Uiso 1 1 calc R U . . .
C39 C 0.5808(2) 0.22477(15) 0.12356(13) 0.0250(7) Uani 1 1 d . . . . .
C40 C 0.6280(2) 0.24294(16) 0.07846(13) 0.0261(7) Uani 1 1 d . . . . .
H40 H 0.597026 0.277140 0.057192 0.031 Uiso 1 1 calc R U . . .
C41 C 0.4798(2) 0.25799(15) 0.13652(13) 0.0253(7) Uani 1 1 d . . . . .
C42 C 0.4217(3) 0.29786(18) 0.10157(14) 0.0344(8) Uani 1 1 d . . . . .
H42 H 0.445259 0.303545 0.067596 0.041 Uiso 1 1 calc R U . . .
C43 C 0.3301(3) 0.32939(19) 0.11552(16) 0.0407(9) Uani 1 1 d . . . . .
H43 H 0.291538 0.357435 0.091620 0.049 Uiso 1 1 calc R U . . .
C44 C 0.2954(3) 0.31980(18) 0.16429(15) 0.0369(9) Uani 1 1 d . . . . .
H44 H 0.231826 0.340778 0.174125 0.044 Uiso 1 1 calc R U . . .
C45 C 0.4409(3) 0.25083(16) 0.18555(13) 0.0283(8) Uani 1 1 d . . . . .
H45 H 0.478928 0.224160 0.210627 0.034 Uiso 1 1 calc R U . . .
C46 C 0.3137(3) 0.27426(18) 0.25192(14) 0.0387(9) Uani 1 1 d . . . . .
H46A H 0.340480 0.231814 0.267209 0.046 Uiso 1 1 calc R U . . .
H46B H 0.234944 0.273144 0.250834 0.046 Uiso 1 1 calc R U . . .
C47 C 0.3536(3) 0.33209(17) 0.28529(14) 0.0349(9) Uani 1 1 d . . . . .
C48 C 0.4462(3) 0.32581(18) 0.31646(14) 0.0346(9) Uani 1 1 d . . . . .
H48 H 0.483169 0.284480 0.317634 0.042 Uiso 1 1 calc R U . . .
C49 C 0.4853(3) 0.37856(17) 0.34576(13) 0.0332(8) Uani 1 1 d . . . . .
H49 H 0.549588 0.373488 0.366340 0.040 Uiso 1 1 calc R U . . .
C50 C 0.4316(3) 0.43918(17) 0.34550(13) 0.0290(8) Uani 1 1 d . . . . .
C51 C 0.3381(3) 0.44498(19) 0.31462(15) 0.0390(9) Uani 1 1 d . . . . .
H51 H 0.300632 0.486132 0.313747 0.047 Uiso 1 1 calc R U . . .
C52 C 0.2985(3) 0.3919(2) 0.28504(15) 0.0403(9) Uani 1 1 d . . . . .
H52 H 0.233785 0.396511 0.264721 0.048 Uiso 1 1 calc R U . . .
C53 C 0.4777(3) 0.46970(19) 0.16190(15) 0.0398(9) Uani 1 1 d . . . . .
H53 H 0.416802 0.496591 0.166656 0.048 Uiso 1 1 calc R U . . .
C54 C 0.5288(3) 0.4732(2) 0.11863(15) 0.0415(9) Uani 1 1 d . . . . .
H54 H 0.506334 0.502792 0.091562 0.050 Uiso 1 1 calc R U . . .
C55 C 0.6340(3) 0.38695(16) 0.17556(13) 0.0280(7) Uani 1 1 d . . . . .
C56 C 0.7045(3) 0.34331(17) 0.19499(13) 0.0296(8) Uani 1 1 d . . . . .
C57 C 0.8681(3) 0.2670(2) 0.21063(16) 0.0449(10) Uani 1 1 d . . . . .
H57 H 0.933980 0.244555 0.207700 0.054 Uiso 1 1 calc R U . . .
C58 C 0.8122(3) 0.2591(2) 0.25226(17) 0.0466(10) Uani 1 1 d . . . . .
H58 H 0.836824 0.231117 0.279984 0.056 Uiso 1 1 calc R U . . .
O9 O 0.0138(5) 0.6505(4) 0.1967(4) 0.221(4) Uani 1 1 d . . . . .
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'
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'
S S 0.3331 0.5567 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C53 S1 C55 94.83(17) . . ?
C54 S2 C55 95.13(17) . . ?
C57 S3 C56 94.62(18) . . ?
C58 S4 C56 94.97(18) . . ?
F4 P1 F1 179.58(18) . . ?
F4 P1 F5 89.28(17) . . ?
F1 P1 F5 91.01(17) . . ?
F4 P1 F6 90.12(17) . . ?
F1 P1 F6 89.56(17) . . ?
F5 P1 F6 90.78(15) . . ?
F4 P1 F3 90.33(17) . . ?
F1 P1 F3 89.98(16) . . ?
F5 P1 F3 89.32(15) . . ?
F6 P1 F3 179.54(18) . . ?
F4 P1 F2 89.93(15) . . ?
F1 P1 F2 89.79(15) . . ?
F5 P1 F2 179.03(17) . . ?
F6 P1 F2 89.78(14) . . ?
F3 P1 F2 90.13(14) . . ?
F7 P2 F12 89.8(2) . . ?
F7 P2 F10 175.4(3) . . ?
F12 P2 F10 89.6(2) . . ?
F7 P2 F11 93.8(3) . . ?
F12 P2 F11 90.2(3) . . ?
F10 P2 F11 90.8(2) . . ?
F7 P2 F8 87.1(3) . . ?
F12 P2 F8 93.3(3) . . ?
F10 P2 F8 88.4(3) . . ?
F11 P2 F8 176.4(2) . . ?
F7 P2 F9 90.2(2) . . ?
F12 P2 F9 178.4(2) . . ?
F10 P2 F9 90.59(19) . . ?
F11 P2 F9 88.2(2) . . ?
F8 P2 F9 88.27(19) . . ?
C8 N1 C9 125.4(3) . . ?
C8 N1 C5 117.5(3) . . ?
C9 N1 C5 116.8(3) . . ?
C20 N2 C21 125.2(3) . . ?
C20 N2 C22 117.3(3) . . ?
C21 N2 C22 117.0(3) . . ?
C36 N3 C40 121.2(3) . . ?
C36 N3 C35 119.8(3) . . ?
C40 N3 C35 118.9(3) . . ?
C44 N4 C45 121.7(3) . . ?
C44 N4 C46 118.9(3) . . ?
C45 N4 C46 119.3(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 118.5(3) . . ?
C3 C2 C1 120.7(3) . . ?
C7 C2 C1 120.9(3) . . ?
C2 C3 C4 122.9(3) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 C50 123.3(3) . . ?
C3 C4 C50 119.8(3) . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 N1 116.9(3) . . ?
C4 C5 N1 121.2(3) . . ?
C5 C6 C7 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 120.6(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O1 C8 N1 120.5(3) . . ?
O1 C8 C10 122.6(3) . . ?
N1 C8 C10 117.0(3) . . ?
O2 C9 N1 120.0(3) . . ?
O2 C9 C11 123.4(3) . . ?
N1 C9 C11 116.6(3) . . ?
C12 C10 C13 120.1(3) . . ?
C12 C10 C8 120.2(3) . . ?
C13 C10 C8 119.7(3) . . ?
C14 C11 C13 120.2(3) . . ?
C14 C11 C9 119.8(3) . . ?
C13 C11 C9 120.0(3) . . ?
C10 C12 C15 120.2(3) . . ?
C10 C12 H12 119.9 . . ?
C15 C12 H12 119.9 . . ?
C11 C13 C16 119.5(3) . . ?
C11 C13 C10 121.2(3) . . ?
C16 C13 C10 119.3(3) . . ?
C11 C14 C17 120.3(3) . . ?
C11 C14 H14 119.9 . . ?
C17 C14 H14 119.9 . . ?
C18 C15 C12 120.9(3) . . ?
C18 C15 H15 119.5 . . ?
C12 C15 H15 119.5 . . ?
C13 C16 C19 119.2(3) . . ?
C13 C16 C18 119.6(3) . . ?
C19 C16 C18 121.2(3) . . ?
C19 C17 C14 120.7(3) . . ?
C19 C17 H17 119.7 . . ?
C14 C17 H17 119.7 . . ?
C15 C18 C16 119.9(3) . . ?
C15 C18 C20 120.4(3) . . ?
C16 C18 C20 119.7(3) . . ?
C17 C19 C16 120.1(3) . . ?
C17 C19 C21 119.8(3) . . ?
C16 C19 C21 120.1(3) . . ?
O3 C20 N2 120.4(3) . . ?
O3 C20 C18 122.5(3) . . ?
N2 C20 C18 117.1(3) . . ?
O4 C21 N2 120.1(3) . . ?
O4 C21 C19 123.2(3) . . ?
N2 C21 C19 116.7(3) . . ?
C23 C22 C28 121.5(3) . . ?
C23 C22 N2 117.9(3) . . ?
C28 C22 N2 120.5(3) . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C27 C25 C24 118.8(3) . . ?
C27 C25 C26 120.6(3) . . ?
C24 C25 C26 120.6(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C28 122.2(3) . . ?
C25 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C22 C28 C27 116.9(3) . . ?
C22 C28 C29 124.0(3) . . ?
C27 C28 C29 119.1(3) . . ?
C30 C29 C34 118.3(3) . . ?
C30 C29 C28 121.1(3) . . ?
C34 C29 C28 120.5(3) . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 118.8(3) . . ?
C31 C32 C35 121.2(3) . . ?
C33 C32 C35 120.0(3) . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C29 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
N3 C35 C32 111.1(3) . . ?
N3 C35 H35A 109.4 . . ?
C32 C35 H35A 109.4 . . ?
N3 C35 H35B 109.4 . . ?
C32 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
N3 C36 C37 120.6(3) . . ?
N3 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 119.4(3) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 118.2(3) . . ?
C40 C39 C41 118.8(3) . . ?
C38 C39 C41 123.0(3) . . ?
N3 C40 C39 120.5(3) . . ?
N3 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C45 117.1(3) . . ?
C42 C41 C39 122.5(3) . . ?
C45 C41 C39 120.4(3) . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 119.3(4) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
N4 C44 C43 120.1(3) . . ?
N4 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
N4 C45 C41 121.0(3) . . ?
N4 C45 H45 119.5 . . ?
C41 C45 H45 119.5 . . ?
N4 C46 C47 110.6(3) . . ?
N4 C46 H46A 109.5 . . ?
C47 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C52 C47 C48 119.1(3) . . ?
C52 C47 C46 120.6(4) . . ?
C48 C47 C46 120.3(3) . . ?
C49 C48 C47 121.0(3) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 120.6(3) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C51 118.1(3) . . ?
C49 C50 C4 121.5(3) . . ?
C51 C50 C4 120.2(3) . . ?
C52 C51 C50 121.4(3) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C47 C52 C51 119.8(4) . . ?
C47 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 S1 118.4(3) . . ?
C54 C53 H53 120.8 . . ?
S1 C53 H53 120.8 . . ?
C53 C54 S2 117.6(3) . . ?
C53 C54 H54 121.2 . . ?
S2 C54 H54 121.2 . . ?
C56 C55 S2 123.4(3) . . ?
C56 C55 S1 122.7(3) . . ?
S2 C55 S1 113.9(2) . . ?
C55 C56 S4 123.4(3) . . ?
C55 C56 S3 122.4(3) . . ?
S4 C56 S3 114.1(2) . . ?
C58 C57 S3 118.5(3) . . ?
C58 C57 H57 120.7 . . ?
S3 C57 H57 120.7 . . ?
C57 C58 S4 117.6(3) . . ?
C57 C58 H58 121.2 . . ?
S4 C58 H58 121.2 . . ?
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
S1 C53 1.741(4) . ?
S1 C55 1.768(3) . ?
S2 C54 1.745(4) . ?
S2 C55 1.763(3) . ?
S3 C57 1.734(4) . ?
S3 C56 1.774(3) . ?
S4 C58 1.747(4) . ?
S4 C56 1.756(4) . ?
P1 F4 1.585(3) . ?
P1 F1 1.587(3) . ?
P1 F5 1.588(3) . ?
P1 F6 1.590(3) . ?
P1 F3 1.591(3) . ?
P1 F2 1.593(2) . ?
P2 F7 1.550(4) . ?
P2 F12 1.554(4) . ?
P2 F10 1.557(3) . ?
P2 F11 1.566(4) . ?
P2 F8 1.588(4) . ?
P2 F9 1.597(3) . ?
O1 C8 1.226(4) . ?
O2 C9 1.215(4) . ?
O3 C20 1.210(4) . ?
O4 C21 1.206(4) . ?
N1 C8 1.395(4) . ?
N1 C9 1.402(4) . ?
N1 C5 1.467(4) . ?
N2 C20 1.400(4) . ?
N2 C21 1.406(4) . ?
N2 C22 1.454(4) . ?
N3 C36 1.340(4) . ?
N3 C40 1.356(4) . ?
N3 C35 1.497(4) . ?
N4 C44 1.334(5) . ?
N4 C45 1.342(4) . ?
N4 C46 1.503(4) . ?
C1 C2 1.510(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.380(5) . ?
C2 C7 1.381(5) . ?
C3 C4 1.395(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(5) . ?
C4 C50 1.492(5) . ?
C5 C6 1.383(5) . ?
C6 C7 1.395(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C10 1.475(4) . ?
C9 C11 1.477(4) . ?
C10 C12 1.383(5) . ?
C10 C13 1.416(4) . ?
C11 C14 1.381(4) . ?
C11 C13 1.405(4) . ?
C12 C15 1.402(4) . ?
C12 H12 0.9500 . ?
C13 C16 1.409(4) . ?
C14 C17 1.395(4) . ?
C14 H14 0.9500 . ?
C15 C18 1.370(4) . ?
C15 H15 0.9500 . ?
C16 C19 1.414(4) . ?
C16 C18 1.418(4) . ?
C17 C19 1.372(5) . ?
C17 H17 0.9500 . ?
C18 C20 1.478(4) . ?
C19 C21 1.478(4) . ?
C22 C23 1.373(5) . ?
C22 C28 1.399(4) . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(5) . ?
C24 H24 0.9500 . ?
C25 C27 1.384(4) . ?
C25 C26 1.506(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.406(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.490(4) . ?
C29 C30 1.384(5) . ?
C29 C34 1.385(4) . ?
C30 C31 1.395(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(5) . ?
C32 C35 1.511(4) . ?
C33 C34 1.379(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.366(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(4) . ?
C39 C41 1.489(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(5) . ?
C41 C45 1.392(5) . ?
C42 C43 1.379(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.372(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.515(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C52 1.384(5) . ?
C47 C48 1.386(5) . ?
C48 C49 1.377(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(5) . ?
C51 C52 1.389(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.324(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.326(5) . ?
C57 C58 1.327(5) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 523 138 ' '
2 0.000 0.500 0.500 523 138 ' '
