#------------------------------------------------------------------------------
#$Date: 2019-03-12 01:19:46 +0200 (Tue, 12 Mar 2019) $
#$Revision: 214074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/07/1550736.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_1550736
loop_
_publ_author_name
'Zhou, Jiawang'
'Wu, Yilei'
'Roy, Indranil'
'Samanta, Avik'
'Stoddart, J. Fraser'
'Young, Ryan Michael'
'Wasielewski, Michael R.'
_publ_section_title
;
 Choosing Sides: Unusual Ultrafast Charge Transfer Pathways in an
 Asymmetric Electron-Accepting Cyclophane that Binds an Electron Donor
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC05514A
_journal_year                    2019
_chemical_formula_moiety
'C44 H32 N8 S4, 2(C20 H12), 4(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C88 H62 F24 N10 P4 S4'
_chemical_formula_weight         1967.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-10-09 deposited with the CCDC.    2019-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                102.138(2)
_cell_angle_beta                 95.368(2)
_cell_angle_gamma                103.900(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3592(4)
_cell_length_b                   10.5764(4)
_cell_length_c                   19.6578(8)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.158
_cell_measurement_theta_min      4.437
_cell_volume                     2020.27(14)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33529
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        65.177
_diffrn_reflns_theta_max         65.177
_diffrn_reflns_theta_min         4.437
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    2.823
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0927 before and 0.0470 after correction. The Ratio of minimum to maximum transmission is 0.8520. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         6894
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0370
_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)+(0.0526P)²+1.0975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5853
_reflns_number_total             6894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc05514a2.cif
_cod_data_source_block           cx1090
_cod_original_cell_volume        2020.28(14)
_cod_database_code               1550736
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.620
_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. Rigid body (RIGU) restrains
 S1, S1A, S2, S2A, N2, N2A, N3, N3A, C15, C15A, C17, C17A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(S1A)=Sof(S2A)=Sof(N2A)=Sof(N3A)=Sof(C15A)=Sof(C17A)=1-FVAR(1)
 Sof(S1)=Sof(S2)=Sof(N2)=Sof(N3)=Sof(C15)=Sof(C17)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C19(H19), C20(H20), C21(H21), C22(H22), C35(H35), C36(H36), C37(H37), C39(H39),
  C40(H40), C41(H41), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31)
4.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C)
;
_olex2_date_sample_data_collection 2017-10-17
_olex2_date_sample_submission    2017-10-17
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id cx1090
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 -0.20329(11) 0.11350(10) 0.90899(4) 0.0243(2) Uani 0.745(3) 1 d . U P A 1
S1A S 0.1130(3) 0.1636(4) 0.92239(17) 0.0264(8) Uani 0.255(3) 1 d . U P A 2
S2 S 0.12188(11) 0.20079(14) 1.06343(5) 0.0212(3) Uani 0.745(3) 1 d . U P A 1
S2A S -0.1904(3) 0.1364(5) 1.04228(18) 0.0263(8) Uani 0.255(3) 1 d . U P A 2
N1 N -0.05898(18) 0.10383(17) 0.65464(8) 0.0292(4) Uani 1 1 d . . . . .
N2 N 0.0567(4) 0.1565(4) 0.9158(2) 0.0247(8) Uani 0.745(3) 1 d . U P A 1
N2A N -0.1466(12) 0.1119(10) 0.8981(5) 0.026(2) Uani 0.255(3) 1 d . U P A 2
N3 N -0.1394(4) 0.1538(5) 1.0556(2) 0.0239(9) Uani 0.745(3) 1 d . U P A 1
N3A N 0.0693(10) 0.1864(13) 1.0659(5) 0.020(2) Uani 0.255(3) 1 d . U P A 2
N4 N -0.02108(16) 0.26109(16) 1.31841(8) 0.0241(4) Uani 1 1 d . . . . .
C1 C 0.0157(2) 0.6835(2) 0.60438(10) 0.0293(5) Uani 1 1 d . . . . .
H1A H 0.100666 0.725026 0.588974 0.035 Uiso 1 1 calc R . . . .
H1B H -0.059415 0.703392 0.577337 0.035 Uiso 1 1 calc R . . . .
C2 C -0.0049(2) 0.5343(2) 0.59161(9) 0.0257(4) Uani 1 1 d . . . . .
C3 C -0.1328(2) 0.4487(2) 0.58242(10) 0.0281(5) Uani 1 1 d . . . . .
H3 H -0.208862 0.483814 0.580323 0.034 Uiso 1 1 calc R . . . .
C4 C -0.1512(2) 0.3124(2) 0.57627(10) 0.0293(5) Uani 1 1 d . . . . .
H4 H -0.239312 0.254555 0.570102 0.035 Uiso 1 1 calc R . . . .
C5 C -0.0394(2) 0.2605(2) 0.57917(10) 0.0289(5) Uani 1 1 d . . . . .
C6 C 0.0881(2) 0.3454(2) 0.58619(10) 0.0334(5) Uani 1 1 d . . . . .
H6 H 0.164064 0.309899 0.586704 0.040 Uiso 1 1 calc R . . . .
C7 C 0.1060(2) 0.4818(2) 0.59248(10) 0.0312(5) Uani 1 1 d . . . . .
H7 H 0.193920 0.539345 0.597378 0.037 Uiso 1 1 calc R . . . .
C8 C -0.0589(3) 0.1147(2) 0.57997(10) 0.0348(5) Uani 1 1 d . . . . .
H8A H -0.145243 0.059858 0.550851 0.042 Uiso 1 1 calc R . . . .
H8B H 0.014888 0.081663 0.560449 0.042 Uiso 1 1 calc R . . . .
C9 C 0.0591(2) 0.1340(2) 0.69714(11) 0.0322(5) Uani 1 1 d . . . . .
H9 H 0.140751 0.151923 0.678116 0.039 Uiso 1 1 calc R . . . .
C10 C 0.0633(2) 0.1393(2) 0.76757(11) 0.0296(5) Uani 1 1 d . . . . .
H10 H 0.147222 0.159185 0.797013 0.035 Uiso 1 1 calc R . . . .
C11 C -0.0558(2) 0.11548(19) 0.79575(10) 0.0248(4) Uani 1 1 d . . . . .
C12 C -0.1772(2) 0.0816(2) 0.75013(11) 0.0288(5) Uani 1 1 d . . . . .
H12 H -0.260244 0.062381 0.767727 0.035 Uiso 1 1 calc R . . . .
C13 C -0.1761(2) 0.0762(2) 0.67976(11) 0.0313(5) Uani 1 1 d . . . . .
H13 H -0.258701 0.052887 0.648706 0.038 Uiso 1 1 calc R . . . .
C14 C -0.0520(2) 0.12891(19) 0.87150(10) 0.0240(4) Uani 1 1 d . . . . .
C15 C 0.0258(7) 0.1664(10) 0.9821(2) 0.0200(10) Uani 0.745(3) 1 d . U P A 1
C15A C -0.1096(15) 0.1353(19) 0.9716(6) 0.021(2) Uani 0.255(3) 1 d . U P A 2
C16 C -0.02988(19) 0.18078(18) 1.09870(10) 0.0213(4) Uani 1 1 d . . . . .
C17 C -0.1073(5) 0.1457(7) 0.98980(18) 0.0227(9) Uani 0.745(3) 1 d . U P A 1
C17A C 0.033(2) 0.164(3) 0.9939(8) 0.024(3) Uani 0.255(3) 1 d . U P A 2
C18 C -0.02569(19) 0.20220(18) 1.17495(10) 0.0214(4) Uani 1 1 d . . . . .
C19 C 0.0952(2) 0.23530(19) 1.22068(10) 0.0242(4) Uani 1 1 d . . . . .
H19 H 0.177372 0.237937 1.202487 0.029 Uiso 1 1 calc R . . . .
C20 C 0.0950(2) 0.26403(19) 1.29204(10) 0.0251(4) Uani 1 1 d . . . . .
H20 H 0.177292 0.286206 1.323172 0.030 Uiso 1 1 calc R . . . .
C21 C -0.1397(2) 0.2251(2) 1.27531(11) 0.0276(4) Uani 1 1 d . . . . .
H21 H -0.220646 0.221110 1.294812 0.033 Uiso 1 1 calc R . . . .
C22 C -0.1447(2) 0.1942(2) 1.20366(10) 0.0258(4) Uani 1 1 d . . . . .
H22 H -0.228859 0.167356 1.173683 0.031 Uiso 1 1 calc R . . . .
C33 C -0.5254(2) 0.0745(2) 0.94931(12) 0.0334(5) Uani 1 1 d . . . . .
C34 C -0.5332(2) 0.1260(2) 1.02154(12) 0.0335(5) Uani 1 1 d . . . . .
C35 C -0.5688(2) 0.2450(2) 1.04014(13) 0.0395(5) Uani 1 1 d . . . . .
H35 H -0.575184 0.279704 1.088010 0.047 Uiso 1 1 calc R . . . .
C36 C -0.5957(2) 0.3156(3) 0.99029(14) 0.0450(6) Uani 1 1 d . . . . .
H36 H -0.621320 0.396406 1.004637 0.054 Uiso 1 1 calc R . . . .
C37 C -0.5857(2) 0.2699(3) 0.92136(14) 0.0457(6) Uani 1 1 d . . . . .
H37 H -0.602105 0.320127 0.888258 0.055 Uiso 1 1 calc R . . . .
C38 C -0.5510(2) 0.1481(2) 0.89890(12) 0.0381(5) Uani 1 1 d . . . . .
C39 C -0.5421(2) 0.0976(3) 0.82744(13) 0.0417(6) Uani 1 1 d . . . . .
H39 H -0.554962 0.148358 0.794051 0.050 Uiso 1 1 calc R . . . .
C40 C -0.5153(2) -0.0233(3) 0.80615(12) 0.0413(6) Uani 1 1 d . . . . .
H40 H -0.511620 -0.057282 0.757837 0.050 Uiso 1 1 calc R . . . .
C41 C -0.4931(2) -0.0977(2) 0.85488(12) 0.0401(6) Uani 1 1 d . . . . .
H41 H -0.476199 -0.182554 0.838761 0.048 Uiso 1 1 calc R . . . .
C42 C -0.4951(2) -0.0511(2) 0.92630(12) 0.0343(5) Uani 1 1 d . . . . .
C23 C 0.0004(2) 0.48603(19) 0.92580(12) 0.0339(5) Uani 1 1 d . . . . .
C24 C 0.1248(2) 0.5266(2) 0.97235(12) 0.0353(5) Uani 1 1 d . . . . .
C25 C 0.2429(3) 0.5549(2) 0.94396(15) 0.0459(6) Uani 1 1 d . . . . .
H25 H 0.326191 0.585803 0.974796 0.055 Uiso 1 1 calc R . . . .
C26 C 0.2441(3) 0.5400(3) 0.87218(16) 0.0524(7) Uani 1 1 d . . . . .
H26 H 0.327353 0.559011 0.854765 0.063 Uiso 1 1 calc R . . . .
C27 C 0.1267(3) 0.4982(2) 0.82679(14) 0.0496(7) Uani 1 1 d . . . . .
H27 H 0.128720 0.486279 0.777670 0.059 Uiso 1 1 calc R . . . .
C28 C 0.0014(3) 0.4721(2) 0.85171(13) 0.0405(6) Uani 1 1 d . . . . .
C29 C -0.1217(3) 0.4355(2) 0.80617(14) 0.0484(7) Uani 1 1 d . . . . .
H29 H -0.121526 0.426394 0.757063 0.058 Uiso 1 1 calc R . . . .
C30 C -0.2405(3) 0.4130(2) 0.83127(14) 0.0508(7) Uani 1 1 d . . . . .
H30 H -0.322672 0.389261 0.799843 0.061 Uiso 1 1 calc R . . . .
C31 C -0.2424(3) 0.4249(2) 0.90374(14) 0.0441(6) Uani 1 1 d . . . . .
H31 H -0.326601 0.408050 0.920384 0.053 Uiso 1 1 calc R . . . .
C32 C -0.1247(2) 0.4604(2) 0.95183(12) 0.0343(5) Uani 1 1 d . . . . .
P2 P 0.33667(6) 0.00377(6) 0.60320(3) 0.03084(15) Uani 1 1 d . . . . .
F7 F 0.32982(14) 0.15226(13) 0.60317(7) 0.0437(3) Uani 1 1 d . . . . .
F8 F 0.33806(13) -0.14696(13) 0.60405(7) 0.0418(3) Uani 1 1 d . . . . .
F9 F 0.49334(14) 0.05494(16) 0.63096(8) 0.0543(4) Uani 1 1 d . . . . .
F10 F 0.30371(14) 0.02551(15) 0.68220(7) 0.0464(4) Uani 1 1 d . . . . .
F11 F 0.17646(12) -0.04830(12) 0.57567(6) 0.0343(3) Uani 1 1 d . . . . .
F12 F 0.36353(13) -0.02113(13) 0.52379(6) 0.0376(3) Uani 1 1 d . . . . .
P1 P 0.49906(6) 0.56743(7) 0.70554(3) 0.03896(17) Uani 1 1 d . . . . .
F1 F 0.43572(15) 0.53745(19) 0.62511(7) 0.0648(5) Uani 1 1 d . . . . .
F2 F 0.56400(16) 0.59932(17) 0.78652(7) 0.0603(5) Uani 1 1 d . . . . .
F3 F 0.58988(15) 0.71157(17) 0.70184(9) 0.0609(4) Uani 1 1 d . . . . .
F4 F 0.38202(12) 0.63526(14) 0.72831(7) 0.0425(3) Uani 1 1 d . . . . .
F5 F 0.41038(19) 0.42775(17) 0.71096(10) 0.0733(5) Uani 1 1 d . . . . .
F6 F 0.61747(15) 0.50238(18) 0.68299(8) 0.0602(4) Uani 1 1 d . . . . .
N5 N -0.2481(2) -0.2032(2) 0.56476(11) 0.0449(5) Uani 1 1 d . . . . .
C43 C -0.3555(2) -0.2436(2) 0.53581(11) 0.0332(5) Uani 1 1 d . . . . .
C44 C -0.4925(2) -0.2944(2) 0.49910(13) 0.0387(5) Uani 1 1 d . . . . .
H44A H -0.493704 -0.352689 0.453020 0.058 Uiso 1 1 calc GR . . . .
H44B H -0.528001 -0.219052 0.492661 0.058 Uiso 1 1 calc GR . . . .
H44C H -0.548467 -0.345788 0.526818 0.058 Uiso 1 1 calc GR . . . .
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'
S S 0.3331 0.5567 '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
C17 S1 C14 87.92(17) . .
C17A S1A C14 86.4(7) . .
C15 S2 C16 87.0(2) . .
C15A S2A C16 89.5(5) . .
C9 N1 C8 119.02(19) . .
C13 N1 C8 119.67(18) . .
C13 N1 C9 121.02(18) . .
C14 N2 C15 109.6(4) . .
C14 N2A C15A 109.9(9) . .
C16 N3 C17 108.0(3) . .
C16 N3A C17A 112.8(11) . .
C20 N4 C1 119.16(17) . 2_567
C21 N4 C1 119.53(17) . 2_567
C21 N4 C20 120.77(17) . .
N4 C1 H1A 110.1 2_567 .
N4 C1 H1B 110.1 2_567 .
N4 C1 C2 108.13(15) 2_567 .
H1A C1 H1B 108.4 . .
C2 C1 H1A 110.1 . .
C2 C1 H1B 110.1 . .
C3 C2 C1 120.80(18) . .
C3 C2 C7 119.36(19) . .
C7 C2 C1 119.8(2) . .
C2 C3 H3 119.6 . .
C2 C3 C4 120.85(19) . .
C4 C3 H3 119.6 . .
C3 C4 H4 120.2 . .
C3 C4 C5 119.7(2) . .
C5 C4 H4 120.2 . .
C4 C5 C8 119.4(2) . .
C6 C5 C4 119.5(2) . .
C6 C5 C8 120.93(19) . .
C5 C6 H6 119.7 . .
C5 C6 C7 120.61(19) . .
C7 C6 H6 119.7 . .
C2 C7 H7 120.0 . .
C6 C7 C2 120.0(2) . .
C6 C7 H7 120.0 . .
N1 C8 C5 108.02(16) . .
N1 C8 H8A 110.1 . .
N1 C8 H8B 110.1 . .
C5 C8 H8A 110.1 . .
C5 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
N1 C9 H9 119.6 . .
N1 C9 C10 120.8(2) . .
C10 C9 H9 119.6 . .
C9 C10 H10 120.1 . .
C9 C10 C11 119.7(2) . .
C11 C10 H10 120.1 . .
C10 C11 C12 118.25(18) . .
C10 C11 C14 120.09(18) . .
C12 C11 C14 121.65(19) . .
C11 C12 H12 120.1 . .
C13 C12 C11 119.8(2) . .
C13 C12 H12 120.1 . .
N1 C13 C12 120.34(19) . .
N1 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
N2 C14 S1 115.3(2) . .
N2 C14 C11 124.3(2) . .
N2A C14 S1A 120.4(4) . .
N2A C14 C11 123.5(4) . .
C11 C14 S1 120.29(15) . .
C11 C14 S1A 115.98(19) . .
N2 C15 S2 133.1(5) . .
N2 C15 C17 117.6(4) . .
C17 C15 S2 109.4(3) . .
N2A C15A S2A 136.4(11) . .
N2A C15A C17A 114.0(12) . .
C17A C15A S2A 109.6(10) . .
N3 C16 S2 117.5(2) . .
N3 C16 C18 123.1(2) . .
N3A C16 S2A 113.9(5) . .
N3A C16 C18 126.5(5) . .
C18 C16 S2 119.32(15) . .
C18 C16 S2A 119.57(18) . .
N3 C17 S1 132.4(4) . .
N3 C17 C15 118.1(4) . .
C15 C17 S1 109.6(3) . .
N3A C17A S1A 136.9(15) . .
N3A C17A C15A 114.0(15) . .
C15A C17A S1A 109.0(10) . .
C19 C18 C16 121.85(18) . .
C22 C18 C16 119.72(17) . .
C22 C18 C19 118.40(18) . .
C18 C19 H19 120.2 . .
C20 C19 C18 119.70(18) . .
C20 C19 H19 120.2 . .
N4 C20 C19 120.61(18) . .
N4 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
N4 C21 H21 119.6 . .
N4 C21 C22 120.73(18) . .
C22 C21 H21 119.6 . .
C18 C22 H22 120.2 . .
C21 C22 C18 119.69(18) . .
C21 C22 H22 120.2 . .
C34 C33 C42 121.1(2) . .
C38 C33 C34 119.5(2) . .
C38 C33 C42 119.3(2) . .
C33 C34 C42 119.6(2) . 2_457
C35 C34 C33 118.5(2) . .
C35 C34 C42 121.9(2) . 2_457
C34 C35 H35 119.2 . .
C34 C35 C36 121.6(2) . .
C36 C35 H35 119.2 . .
C35 C36 H36 119.6 . .
C37 C36 C35 120.8(2) . .
C37 C36 H36 119.6 . .
C36 C37 H37 119.9 . .
C36 C37 C38 120.2(2) . .
C38 C37 H37 119.9 . .
C37 C38 C33 119.2(2) . .
C37 C38 C39 121.3(2) . .
C39 C38 C33 119.5(2) . .
C38 C39 H39 119.8 . .
C40 C39 C38 120.4(2) . .
C40 C39 H39 119.8 . .
C39 C40 H40 119.8 . .
C39 C40 C41 120.5(2) . .
C41 C40 H40 119.8 . .
C40 C41 H41 119.1 . .
C42 C41 C40 121.9(2) . .
C42 C41 H41 119.1 . .
C33 C42 C34 119.3(2) . 2_457
C41 C42 C33 118.3(2) . .
C41 C42 C34 122.4(2) . 2_457
C24 C23 C28 119.4(2) . .
C32 C23 C24 121.0(2) . .
C32 C23 C28 119.6(2) . .
C23 C24 C32 119.8(2) . 2_567
C25 C24 C23 118.1(2) . .
C25 C24 C32 122.1(2) . 2_567
C24 C25 H25 118.7 . .
C24 C25 C26 122.5(3) . .
C26 C25 H25 118.7 . .
C25 C26 H26 119.9 . .
C27 C26 C25 120.2(3) . .
C27 C26 H26 119.9 . .
C26 C27 H27 119.6 . .
C26 C27 C28 120.9(2) . .
C28 C27 H27 119.6 . .
C27 C28 C23 118.8(2) . .
C29 C28 C23 119.2(2) . .
C29 C28 C27 122.0(2) . .
C28 C29 H29 119.5 . .
C30 C29 C28 121.0(2) . .
C30 C29 H29 119.5 . .
C29 C30 H30 119.9 . .
C29 C30 C31 120.1(2) . .
C31 C30 H30 119.9 . .
C30 C31 H31 119.0 . .
C32 C31 C30 122.0(3) . .
C32 C31 H31 119.0 . .
C23 C32 C24 119.2(2) . 2_567
C31 C32 C23 118.1(2) . .
C31 C32 C24 122.7(2) . 2_567
F7 P2 F8 177.85(8) . .
F7 P2 F10 89.67(8) . .
F7 P2 F11 89.00(7) . .
F7 P2 F12 90.83(7) . .
F8 P2 F10 89.08(7) . .
F8 P2 F11 89.22(7) . .
F9 P2 F7 91.02(8) . .
F9 P2 F8 90.74(8) . .
F9 P2 F10 91.11(8) . .
F9 P2 F11 179.43(8) . .
F9 P2 F12 91.04(8) . .
F10 P2 F11 88.32(7) . .
F12 P2 F8 90.35(7) . .
F12 P2 F10 177.79(8) . .
F12 P2 F11 89.53(7) . .
F1 P1 F2 179.32(12) . .
F1 P1 F3 90.84(10) . .
F1 P1 F4 90.05(7) . .
F1 P1 F6 90.11(8) . .
F2 P1 F3 88.49(10) . .
F2 P1 F4 89.96(7) . .
F4 P1 F3 89.51(8) . .
F5 P1 F1 90.31(11) . .
F5 P1 F2 90.37(10) . .
F5 P1 F3 178.72(10) . .
F5 P1 F4 89.92(9) . .
F5 P1 F6 91.07(10) . .
F6 P1 F2 89.86(8) . .
F6 P1 F3 89.50(9) . .
F6 P1 F4 178.99(10) . .
N5 C43 C44 179.7(3) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C14 1.780(2) .
S1 C17 1.716(4) .
S1A C14 1.812(4) .
S1A C17A 1.698(18) .
S2 C15 1.721(5) .
S2 C16 1.762(2) .
S2A C15A 1.687(13) .
S2A C16 1.811(4) .
N1 C8 1.496(3) .
N1 C9 1.344(3) .
N1 C13 1.343(3) .
N2 C14 1.289(4) .
N2 C15 1.360(6) .
N2A C14 1.148(12) .
N2A C15A 1.413(14) .
N3 C16 1.284(4) .
N3 C17 1.356(5) .
N3A C16 1.259(11) .
N3A C17A 1.384(18) .
N4 C1 1.498(2) 2_567
N4 C20 1.349(3) .
N4 C21 1.348(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.504(3) .
C2 C3 1.385(3) .
C2 C7 1.391(3) .
C3 H3 0.9500 .
C3 C4 1.385(3) .
C4 H4 0.9500 .
C4 C5 1.397(3) .
C5 C6 1.383(3) .
C5 C8 1.509(3) .
C6 H6 0.9500 .
C6 C7 1.387(3) .
C7 H7 0.9500 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9 0.9500 .
C9 C10 1.370(3) .
C10 H10 0.9500 .
C10 C11 1.388(3) .
C11 C12 1.397(3) .
C11 C14 1.462(3) .
C12 H12 0.9500 .
C12 C13 1.373(3) .
C13 H13 0.9500 .
C15 C17 1.371(9) .
C15A C17A 1.44(3) .
C16 C18 1.463(3) .
C18 C19 1.395(3) .
C18 C22 1.395(3) .
C19 H19 0.9500 .
C19 C20 1.372(3) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C21 C22 1.370(3) .
C22 H22 0.9500 .
C33 C34 1.427(3) .
C33 C38 1.426(3) .
C33 C42 1.430(3) .
C34 C35 1.381(3) .
C34 C42 1.470(3) 2_457
C35 H35 0.9500 .
C35 C36 1.397(4) .
C36 H36 0.9500 .
C36 C37 1.362(4) .
C37 H37 0.9500 .
C37 C38 1.413(3) .
C38 C39 1.414(3) .
C39 H39 0.9500 .
C39 C40 1.362(4) .
C40 H40 0.9500 .
C40 C41 1.397(4) .
C41 H41 0.9500 .
C41 C42 1.390(3) .
C23 C24 1.425(3) .
C23 C28 1.434(3) .
C23 C32 1.424(3) .
C24 C25 1.385(3) .
C24 C32 1.468(3) 2_567
C25 H25 0.9500 .
C25 C26 1.388(4) .
C26 H26 0.9500 .
C26 C27 1.357(4) .
C27 H27 0.9500 .
C27 C28 1.417(4) .
C28 C29 1.407(4) .
C29 H29 0.9500 .
C29 C30 1.355(4) .
C30 H30 0.9500 .
C30 C31 1.406(4) .
C31 H31 0.9500 .
C31 C32 1.391(3) .
P2 F7 1.5891(13) .
P2 F8 1.6013(13) .
P2 F9 1.5852(15) .
P2 F10 1.6024(13) .
P2 F11 1.6181(13) .
P2 F12 1.5898(13) .
P1 F1 1.5893(15) .
P1 F2 1.6018(15) .
P1 F3 1.6077(18) .
P1 F4 1.6030(13) .
P1 F5 1.5717(19) .
P1 F6 1.5979(14) .
N5 C43 1.138(3) .
C43 C44 1.450(3) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
