#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:45:29 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178962 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/91/4119139.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_4119139
loop_
_publ_author_name
'Jonathan C. Barnes'
'Michal Juríček'
'Nathan L. Strutt'
'Marco Frasconi'
'Srinivasan Sampath'
'Marc A. Giesener'
'Psaras L. McGrier'
'Carson J. Bruns'
'Charlotte L. Stern'
'Amy A. Sarjeant'
'J. Fraser Stoddart'
_publ_contact_author_name
;
;
_publ_section_title
;
 ExBox: A Polycyclic Aromatic Hydrocarbon Scavenger
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              183
_journal_page_last               192
_journal_paper_doi               10.1021/ja307360n
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'4(F6 P), 2(C24 H20 N2), 2(C2 H3 N), 4(C7 H5)'
_chemical_formula_sum            'C80 H66 F24 N6 P4'
_chemical_formula_weight         1691.27
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-15
_audit_creation_method
;
  Olex2 1.2
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1737(3)
_cell_length_b                   18.9646(5)
_cell_length_c                   33.8761(8)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.97
_cell_measurement_theta_min      4.59
_cell_volume                     7177.8(3)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0427
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            64930
_diffrn_reflns_theta_full        67.99
_diffrn_reflns_theta_max         67.99
_diffrn_reflns_theta_min         2.33
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.992
_exptl_absorpt_correction_T_max  0.9419
_exptl_absorpt_correction_T_min  0.8832
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face-indexed via XPREP'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         12907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0501P)²+5.1373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                10379
_reflns_number_total             12907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307360n_si_004.cif
_cod_data_source_block           n1824
_cod_database_code               4119139
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
P1 P 0.95742(5) 0.95821(3) 0.393666(15) 0.02040(12) Uani 1 1 d .
P2 P 0.45844(5) 0.93888(3) 0.417546(14) 0.01921(12) Uani 1 1 d .
P3 P 0.49072(5) 0.46080(3) 0.388754(15) 0.02324(13) Uani 1 1 d .
P4 P 0.96452(5) 0.43443(3) 0.417372(14) 0.02043(12) Uani 1 1 d .
F1 F 1.05985(14) 1.01121(7) 0.40885(4) 0.0401(3) Uani 1 1 d .
F2 F 0.94951(14) 0.92563(7) 0.43686(4) 0.0391(3) Uani 1 1 d .
F3 F 0.85919(14) 1.01583(8) 0.40439(4) 0.0455(4) Uani 1 1 d .
F4 F 0.96589(13) 0.99170(8) 0.35011(4) 0.0383(3) Uani 1 1 d .
F5 F 1.05587(12) 0.90173(8) 0.38250(4) 0.0410(4) Uani 1 1 d .
F6 F 0.85442(12) 0.90633(7) 0.37818(4) 0.0353(3) Uani 1 1 d .
F7 F 0.48109(13) 0.98874(7) 0.45500(4) 0.0369(3) Uani 1 1 d .
F8 F 0.34950(14) 0.98665(8) 0.40362(4) 0.0448(4) Uani 1 1 d .
F9 F 0.36907(13) 0.89125(8) 0.44268(4) 0.0389(3) Uani 1 1 d .
F10 F 0.56709(13) 0.89046(8) 0.43201(4) 0.0428(4) Uani 1 1 d .
F11 F 0.54713(14) 0.98555(8) 0.39221(4) 0.0444(4) Uani 1 1 d .
F12 F 0.43702(12) 0.88745(7) 0.38040(3) 0.0301(3) Uani 1 1 d .
F13 F 0.37904(12) 0.41264(8) 0.37728(4) 0.0413(3) Uani 1 1 d .
F14 F 0.47516(13) 0.50186(7) 0.34733(4) 0.0360(3) Uani 1 1 d .
F15 F 0.57713(12) 0.40551(7) 0.36849(4) 0.0383(3) Uani 1 1 d .
F16 F 0.50550(14) 0.42026(7) 0.42990(4) 0.0402(3) Uani 1 1 d .
F17 F 0.40516(19) 0.51716(9) 0.40833(4) 0.0666(6) Uani 1 1 d .
F18 F 0.60284(17) 0.50928(8) 0.39959(5) 0.0623(5) Uani 1 1 d .
F19 F 1.00266(13) 0.36125(7) 0.43686(4) 0.0377(3) Uani 1 1 d .
F20 F 0.90718(11) 0.39311(7) 0.38042(3) 0.0285(3) Uani 1 1 d .
F21 F 1.08763(14) 0.43609(13) 0.39494(5) 0.0753(7) Uani 1 1 d .
F22 F 1.02246(19) 0.47454(8) 0.45433(4) 0.0646(6) Uani 1 1 d .
F23 F 0.84226(14) 0.42923(12) 0.43960(4) 0.0708(6) Uani 1 1 d .
F24 F 0.9277(2) 0.50641(8) 0.39757(5) 0.0787(7) Uani 1 1 d .
N1 N 0.91640(14) 0.19972(9) 0.13093(5) 0.0181(3) Uani 1 1 d .
N2 N 0.61286(14) 0.20199(9) 0.44638(5) 0.0180(3) Uani 1 1 d .
N3 N 1.13751(14) 0.68460(9) 0.44387(5) 0.0194(4) Uani 1 1 d .
N4 N 0.59781(14) 0.71855(9) 0.37537(5) 0.0186(4) Uani 1 1 d .
N5 N 0.61109(17) 0.36444(10) 0.51819(5) 0.0277(4) Uani 1 1 d .
N6 N 1.13415(17) 0.84651(11) 0.51675(5) 0.0294(4) Uani 1 1 d .
C1 C 1.3159(2) 0.75805(12) 0.31154(6) 0.0309(5) Uani 1 1 d .
H1 H 1.3202 0.7993 0.3274 0.037 Uiso 1 1 calc R
C1A C 0.34425(18) 0.14040(10) 0.46571(5) 0.0194(4) Uani 1 1 d .
H1A H 0.3791 0.0978 0.4751 0.023 Uiso 1 1 calc R
C2 C 0.88062(17) 0.14016(11) 0.14895(6) 0.0208(4) Uani 1 1 d .
H2 H 0.8737 0.0978 0.1341 0.025 Uiso 1 1 calc R
C3 C 0.85406(17) 0.13981(11) 0.18832(6) 0.0197(4) Uani 1 1 d .
H3 H 0.8291 0.0972 0.2005 0.024 Uiso 1 1 calc R
C4 C 0.86338(16) 0.20145(10) 0.21078(6) 0.0171(4) Uani 1 1 d .
C5 C 0.90163(18) 0.26234(11) 0.19103(6) 0.0206(4) Uani 1 1 d .
H5 H 0.9100 0.3054 0.2051 0.025 Uiso 1 1 calc R
C6 C 0.92693(18) 0.26025(11) 0.15161(6) 0.0213(4) Uani 1 1 d .
H6 H 0.9522 0.3020 0.1387 0.026 Uiso 1 1 calc R
C7 C 0.83499(16) 0.20259(10) 0.25317(6) 0.0168(4) Uani 1 1 d .
C8 C 0.84709(17) 0.14176(11) 0.27638(6) 0.0197(4) Uani 1 1 d .
H8 H 0.8769 0.0997 0.2649 0.024 Uiso 1 1 calc R
C9 C 0.81634(17) 0.14191(10) 0.31578(6) 0.0185(4) Uani 1 1 d .
H9 H 0.8258 0.1002 0.3310 0.022 Uiso 1 1 calc R
C10 C 0.76187(17) 0.26418(10) 0.31048(6) 0.0187(4) Uani 1 1 d .
H10 H 0.7335 0.3065 0.3221 0.022 Uiso 1 1 calc R
C11 C 0.79315(17) 0.26394(10) 0.27121(6) 0.0182(4) Uani 1 1 d .
H11 H 0.7861 0.3061 0.2562 0.022 Uiso 1 1 calc R
C12 C 0.72584(16) 0.20195(10) 0.37415(6) 0.0170(4) Uani 1 1 d .
C13 C 0.68351(17) 0.13954(10) 0.39100(6) 0.0185(4) Uani 1 1 d .
H13 H 0.6934 0.0960 0.3776 0.022 Uiso 1 1 calc R
C14 C 0.62802(17) 0.14091(10) 0.42667(6) 0.0194(4) Uani 1 1 d .
H14 H 0.5997 0.0982 0.4378 0.023 Uiso 1 1 calc R
C15 C 0.65795(17) 0.26272(11) 0.43205(6) 0.0201(4) Uani 1 1 d .
H15 H 0.6502 0.3051 0.4468 0.024 Uiso 1 1 calc R
C16 C 0.71473(17) 0.26392(11) 0.39645(6) 0.0193(4) Uani 1 1 d .
H16 H 0.7467 0.3069 0.3868 0.023 Uiso 1 1 calc R
C17 C 0.53678(18) 0.20275(11) 0.48235(6) 0.0220(4) Uani 1 1 d .
H17A H 0.5547 0.2452 0.4984 0.026 Uiso 1 1 calc R
H17B H 0.5535 0.1605 0.4987 0.026 Uiso 1 1 calc R
C18 C 0.40694(17) 0.20322(10) 0.46922(5) 0.0176(4) Uani 1 1 d .
C19 C 0.93864(18) 0.19883(11) 0.08746(6) 0.0220(4) Uani 1 1 d .
H19A H 0.9823 0.1553 0.0804 0.026 Uiso 1 1 calc R
H19B H 0.9887 0.2398 0.0802 0.026 Uiso 1 1 calc R
C20 C 0.23071(18) 0.13956(11) 0.44846(6) 0.0196(4) Uani 1 1 d .
H20 H 0.1885 0.0963 0.4459 0.023 Uiso 1 1 calc R
C21 C 0.17884(17) 0.20179(11) 0.43502(5) 0.0184(4) Uani 1 1 d .
C22 C 0.23906(18) 0.26550(11) 0.44052(6) 0.0200(4) Uani 1 1 d .
H22 H 0.2021 0.3085 0.4327 0.024 Uiso 1 1 calc R
C23 C 0.35273(18) 0.26611(11) 0.45739(6) 0.0197(4) Uani 1 1 d .
H23 H 0.3939 0.3095 0.4609 0.024 Uiso 1 1 calc R
C24 C 1.3428(2) 0.76238(12) 0.27191(6) 0.0331(6) Uani 1 1 d .
H24 H 1.3646 0.8066 0.2610 0.040 Uiso 1 1 calc R
C25 C 0.77134(16) 0.20301(10) 0.33336(6) 0.0163(4) Uani 1 1 d .
C26 C 1.28285(17) 0.69455(10) 0.32861(6) 0.0170(4) Uani 1 1 d .
C27 C 1.24183(16) 0.69031(11) 0.37007(6) 0.0180(4) Uani 1 1 d .
C28 C 1.23063(19) 0.75071(11) 0.39367(6) 0.0247(5) Uani 1 1 d .
H28 H 1.2593 0.7948 0.3844 0.030 Uiso 1 1 calc R
C29 C 1.17847(19) 0.74636(12) 0.42996(6) 0.0252(5) Uani 1 1 d .
H29 H 1.1711 0.7877 0.4456 0.030 Uiso 1 1 calc R
C30 C 1.20501(18) 0.62669(11) 0.38663(6) 0.0213(4) Uani 1 1 d .
H30 H 1.2162 0.5840 0.3725 0.026 Uiso 1 1 calc R
C31 C 1.15290(19) 0.62506(11) 0.42295(6) 0.0223(4) Uani 1 1 d .
H31 H 1.1272 0.5813 0.4335 0.027 Uiso 1 1 calc R
C32 C 1.06561(18) 0.68247(11) 0.48079(6) 0.0218(4) Uani 1 1 d .
H32A H 1.0926 0.7201 0.4991 0.026 Uiso 1 1 calc R
H32B H 1.0763 0.6364 0.4941 0.026 Uiso 1 1 calc R
C33 C 0.93590(18) 0.69320(10) 0.46970(5) 0.0179(4) Uani 1 1 d .
C34 C 0.86272(18) 0.63530(11) 0.46190(6) 0.0208(4) Uani 1 1 d .
H34 H 0.8914 0.5890 0.4670 0.025 Uiso 1 1 calc R
C35 C 0.74794(18) 0.64502(11) 0.44661(6) 0.0206(4) Uani 1 1 d .
H35 H 0.6985 0.6054 0.4411 0.025 Uiso 1 1 calc R
C36 C 0.70515(18) 0.71274(11) 0.43932(5) 0.0186(4) Uani 1 1 d .
C37 C 0.77623(18) 0.77070(11) 0.44875(5) 0.0192(4) Uani 1 1 d .
H37 H 0.7462 0.8171 0.4448 0.023 Uiso 1 1 calc R
C38 C 0.89071(18) 0.76083(10) 0.46387(5) 0.0187(4) Uani 1 1 d .
H38 H 0.9389 0.8006 0.4703 0.022 Uiso 1 1 calc R
C39 C 0.58429(18) 0.72274(12) 0.41928(6) 0.0224(4) Uani 1 1 d .
H39A H 0.5283 0.6857 0.4282 0.027 Uiso 1 1 calc R
H39B H 0.5508 0.7692 0.4266 0.027 Uiso 1 1 calc R
C40 C 0.5790(2) 0.65766(11) 0.35679(6) 0.0248(5) Uani 1 1 d .
H40 H 0.5516 0.6180 0.3713 0.030 Uiso 1 1 calc R
C41 C 0.59847(19) 0.65128(11) 0.31707(6) 0.0241(5) Uani 1 1 d .
H41 H 0.5846 0.6073 0.3044 0.029 Uiso 1 1 calc R
C42 C 0.63837(17) 0.70851(10) 0.29495(6) 0.0175(4) Uani 1 1 d .
C43 C 0.6555(2) 0.77188(11) 0.31577(6) 0.0258(5) Uani 1 1 d .
H43 H 0.6812 0.8127 0.3020 0.031 Uiso 1 1 calc R
C44 C 0.6357(2) 0.77574(11) 0.35532(6) 0.0257(5) Uani 1 1 d .
H44 H 0.6487 0.8190 0.3689 0.031 Uiso 1 1 calc R
C45 C 0.66129(17) 0.70329(10) 0.25219(6) 0.0175(4) Uani 1 1 d .
C46 C 0.6913(2) 0.63961(12) 0.23525(7) 0.0311(5) Uani 1 1 d .
H46 H 0.6933 0.5982 0.2510 0.037 Uiso 1 1 calc R
C47 C 0.7183(2) 0.63538(12) 0.19569(7) 0.0340(6) Uani 1 1 d .
H47 H 0.7383 0.5908 0.1848 0.041 Uiso 1 1 calc R
C48 C 0.95941(19) 0.77935(11) 0.32138(6) 0.0230(4) Uani 1 1 d .
H48 H 0.9642 0.8293 0.3221 0.028 Uiso 1 1 calc R
C49 C 0.93446(19) 0.74300(12) 0.35494(6) 0.0241(5) Uani 1 1 d .
H49 H 0.9224 0.7679 0.3789 0.029 Uiso 1 1 calc R
C50 C 0.92629(18) 0.66844(11) 0.35451(6) 0.0218(4) Uani 1 1 d .
H50 H 0.9062 0.6438 0.3779 0.026 Uiso 1 1 calc R
C51 C 0.94702(19) 0.63205(11) 0.32075(6) 0.0223(4) Uani 1 1 d .
H51 H 0.9427 0.5820 0.3210 0.027 Uiso 1 1 calc R
C52 C 0.97519(17) 0.66764(10) 0.28490(5) 0.0164(4) Uani 1 1 d .
C53 C 0.97835(17) 0.74310(10) 0.28514(5) 0.0171(4) Uani 1 1 d .
C54 C 1.0000 0.77880(15) 0.2500 0.0210(6) Uani 1 2 d S
H54 H 1.0000 0.8289 0.2500 0.025 Uiso 1 2 calc SR
C55 C 1.0000 0.63161(15) 0.2500 0.0194(6) Uani 1 2 d S
H55 H 1.0000 0.5815 0.2500 0.023 Uiso 1 2 calc SR
C56 C 0.83041(18) 0.94997(11) 0.26094(6) 0.0226(4) Uani 1 1 d .
H56 H 0.9083 0.9507 0.2725 0.027 Uiso 1 1 calc R
C57 C 0.81718(18) 0.94905(10) 0.21916(6) 0.0219(4) Uani 1 1 d .
H57 H 0.8863 0.9487 0.2032 0.026 Uiso 1 1 calc R
C58 C 0.70674(18) 0.94867(10) 0.20183(6) 0.0192(4) Uani 1 1 d .
H58 H 0.6992 0.9487 0.1739 0.023 Uiso 1 1 calc R
C59 C 0.60151(17) 0.94824(10) 0.22554(6) 0.0158(4) Uani 1 1 d .
C60 C 0.61549(17) 0.94866(10) 0.26781(6) 0.0166(4) Uani 1 1 d .
C61 C 0.73329(18) 0.94981(10) 0.28451(6) 0.0189(4) Uani 1 1 d .
H61 H 0.7439 0.9505 0.3124 0.023 Uiso 1 1 calc R
C62 C 0.51331(17) 0.94806(10) 0.29122(6) 0.0164(4) Uani 1 1 d .
H62 H 0.5223 0.9475 0.3191 0.020 Uiso 1 1 calc R
C63 C 0.41618(18) 0.16756(13) 0.35359(6) 0.0251(5) Uani 1 1 d .
H63 H 0.3971 0.1429 0.3771 0.030 Uiso 1 1 calc R
C64 C 0.41430(19) 0.24227(13) 0.35330(6) 0.0276(5) Uani 1 1 d .
H64 H 0.3944 0.2672 0.3766 0.033 Uiso 1 1 calc R
C65 C 0.44075(19) 0.27857(12) 0.31982(6) 0.0246(5) Uani 1 1 d .
H65 H 0.4391 0.3287 0.3200 0.029 Uiso 1 1 calc R
C66 C 0.47098(17) 0.24219(11) 0.28444(6) 0.0177(4) Uani 1 1 d .
C67 C 0.47228(16) 0.16658(10) 0.28462(5) 0.0165(4) Uani 1 1 d .
C68 C 0.44504(18) 0.13065(12) 0.32056(6) 0.0220(4) Uani 1 1 d .
H68 H 0.4471 0.0806 0.3214 0.026 Uiso 1 1 calc R
C69 C 0.5000 0.13077(15) 0.2500 0.0178(6) Uani 1 2 d S
H69 H 0.5000 0.0807 0.2500 0.021 Uiso 1 2 calc SR
C70 C 0.5000 0.27799(15) 0.2500 0.0201(6) Uani 1 2 d S
H70 H 0.5000 0.3281 0.2500 0.024 Uiso 1 2 calc SR
C71 C 0.77078(18) 0.44712(10) 0.21268(6) 0.0186(4) Uani 1 1 d .
H71 H 0.7632 0.4457 0.1847 0.022 Uiso 1 1 calc R
C72 C 0.67072(18) 0.44908(11) 0.23517(6) 0.0222(4) Uani 1 1 d .
H72 H 0.5940 0.4489 0.2227 0.027 Uiso 1 1 calc R
C73 C 0.67983(18) 0.45137(11) 0.27709(6) 0.0221(4) Uani 1 1 d .
H73 H 0.6091 0.4536 0.2923 0.026 Uiso 1 1 calc R
C74 C 0.78808(18) 0.45042(10) 0.29559(6) 0.0185(4) Uani 1 1 d .
H74 H 0.7925 0.4513 0.3236 0.022 Uiso 1 1 calc R
C75 C 0.89572(17) 0.44804(9) 0.27329(5) 0.0148(4) Uani 1 1 d .
C76 C 0.88669(17) 0.44714(9) 0.23079(5) 0.0151(4) Uani 1 1 d .
C77 C 1.00858(17) 0.44720(9) 0.29133(5) 0.0149(4) Uani 1 1 d .
H77 H 1.0145 0.4467 0.3193 0.018 Uiso 1 1 calc R
C78 C 0.6712(2) 0.49367(12) 0.50293(7) 0.0310(5) Uani 1 1 d .
H78A H 0.7512 0.5030 0.5139 0.047 Uiso 1 1 calc R
H78B H 0.6135 0.5261 0.5148 0.047 Uiso 1 1 calc R
H78C H 0.6717 0.5006 0.4743 0.047 Uiso 1 1 calc R
C79 C 0.63716(18) 0.42136(11) 0.51164(6) 0.0215(4) Uani 1 1 d .
C80 C 1.1873(2) 0.97556(12) 0.49887(7) 0.0346(5) Uani 1 1 d .
H80A H 1.1929 0.9799 0.4701 0.052 Uiso 1 1 calc R
H80B H 1.2643 0.9881 0.5112 0.052 Uiso 1 1 calc R
H80C H 1.1250 1.0074 0.5084 0.052 Uiso 1 1 calc R
C81 C 1.15697(19) 0.90331(12) 0.50905(6) 0.0242(5) 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'
F F 0.0727 0.0534 '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'
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
F1 P1 F4 89.76(7) . .
F2 P1 F1 89.83(7) . .
F2 P1 F3 90.52(8) . .
F2 P1 F4 179.56(9) . .
F2 P1 F6 90.78(8) . .
F3 P1 F1 89.30(9) . .
F3 P1 F4 89.32(8) . .
F3 P1 F6 90.10(8) . .
F5 P1 F1 90.32(8) . .
F5 P1 F2 90.28(8) . .
F5 P1 F3 179.12(9) . .
F5 P1 F4 89.88(8) . .
F5 P1 F6 90.27(8) . .
F6 P1 F1 179.15(8) . .
F6 P1 F4 89.63(7) . .
F7 P2 F9 90.26(8) . .
F7 P2 F12 178.80(8) . .
F8 P2 F7 90.60(8) . .
F8 P2 F9 89.92(8) . .
F8 P2 F10 179.28(10) . .
F8 P2 F11 90.18(9) . .
F8 P2 F12 90.50(8) . .
F9 P2 F12 89.25(7) . .
F10 P2 F7 89.17(7) . .
F10 P2 F9 89.40(8) . .
F10 P2 F12 89.73(7) . .
F11 P2 F7 90.37(8) . .
F11 P2 F9 179.36(8) . .
F11 P2 F10 90.50(9) . .
F11 P2 F12 90.12(7) . .
F13 P3 F14 89.43(8) . .
F13 P3 F16 90.45(8) . .
F13 P3 F18 179.17(9) . .
F15 P3 F13 89.70(8) . .
F15 P3 F14 90.07(8) . .
F15 P3 F16 90.20(8) . .
F15 P3 F18 89.98(10) . .
F16 P3 F14 179.70(9) . .
F17 P3 F13 90.78(10) . .
F17 P3 F14 88.87(8) . .
F17 P3 F15 178.83(10) . .
F17 P3 F16 90.85(8) . .
F17 P3 F18 89.52(11) . .
F18 P3 F14 89.80(8) . .
F18 P3 F16 90.32(8) . .
F19 P4 F20 89.96(7) . .
F19 P4 F22 89.26(8) . .
F21 P4 F19 89.27(10) . .
F21 P4 F20 88.57(9) . .
F21 P4 F22 91.24(11) . .
F22 P4 F20 179.20(9) . .
F23 P4 F19 88.62(9) . .
F23 P4 F20 90.17(9) . .
F23 P4 F21 177.54(13) . .
F23 P4 F22 89.98(11) . .
F23 P4 F24 91.99(12) . .
F24 P4 F19 179.21(10) . .
F24 P4 F20 89.54(8) . .
F24 P4 F21 90.12(13) . .
F24 P4 F22 91.24(9) . .
C2 N1 C6 120.15(17) . .
C2 N1 C19 119.39(17) . .
C6 N1 C19 120.39(17) . .
C14 N2 C15 120.29(17) . .
C14 N2 C17 119.23(17) . .
C15 N2 C17 120.27(17) . .
C29 N3 C31 119.96(17) . .
C29 N3 C32 120.37(17) . .
C31 N3 C32 119.46(17) . .
C40 N4 C39 119.85(17) . .
C40 N4 C44 120.50(17) . .
C44 N4 C39 119.54(17) . .
C24 C1 H1 119.4 . .
C24 C1 C26 121.3(2) . .
C26 C1 H1 119.4 . .
C18 C1A H1A 119.9 . .
C18 C1A C20 120.22(18) . .
C20 C1A H1A 119.9 . .
N1 C2 H2 119.5 . .
N1 C2 C3 120.98(19) . .
C3 C2 H2 119.5 . .
C2 C3 H3 119.7 . .
C2 C3 C4 120.68(19) . .
C4 C3 H3 119.7 . .
C3 C4 C5 116.69(18) . .
C3 C4 C7 121.79(18) . .
C5 C4 C7 121.52(18) . .
C4 C5 H5 119.7 . .
C6 C5 C4 120.62(19) . .
C6 C5 H5 119.7 . .
N1 C6 C5 120.88(19) . .
N1 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C8 C7 C4 120.91(18) . .
C11 C7 C4 121.05(18) . .
C11 C7 C8 118.03(18) . .
C7 C8 H8 119.5 . .
C9 C8 C7 121.09(19) . .
C9 C8 H8 119.5 . .
C8 C9 H9 119.7 . .
C8 C9 C25 120.54(18) . .
C25 C9 H9 119.7 . .
C11 C10 H10 119.6 . .
C11 C10 C25 120.88(18) . .
C25 C10 H10 119.6 . .
C7 C11 H11 119.5 . .
C10 C11 C7 121.00(18) . .
C10 C11 H11 119.5 . .
C13 C12 C16 117.10(18) . .
C13 C12 C25 121.00(18) . .
C16 C12 C25 121.72(18) . .
C12 C13 H13 119.8 . .
C14 C13 C12 120.33(19) . .
C14 C13 H13 119.8 . .
N2 C14 C13 121.05(18) . .
N2 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
N2 C15 H15 119.7 . .
N2 C15 C16 120.68(19) . .
C16 C15 H15 119.7 . .
C12 C16 H16 119.8 . .
C15 C16 C12 120.35(19) . .
C15 C16 H16 119.8 . .
N2 C17 H17A 110.0 . .
N2 C17 H17B 110.0 . .
N2 C17 C18 108.33(15) . .
H17A C17 H17B 108.4 . .
C18 C17 H17A 110.0 . .
C18 C17 H17B 110.0 . .
C1A C18 C17 120.13(18) . .
C1A C18 C23 119.58(18) . .
C23 C18 C17 120.06(18) . .
N1 C19 H19A 109.7 . .
N1 C19 H19B 109.7 . .
N1 C19 C21 109.91(15) . 2_655
H19A C19 H19B 108.2 . .
C21 C19 H19A 109.7 2_655 .
C21 C19 H19B 109.7 2_655 .
C1A C20 H20 119.9 . .
C21 C20 C1A 120.16(18) . .
C21 C20 H20 119.9 . .
C20 C21 C19 119.33(18) . 2_655
C20 C21 C22 119.62(18) . .
C22 C21 C19 120.96(18) . 2_655
C21 C22 H22 120.0 . .
C23 C22 C21 120.02(19) . .
C23 C22 H22 120.0 . .
C18 C23 H23 119.9 . .
C22 C23 C18 120.23(19) . .
C22 C23 H23 119.9 . .
C1 C24 H24 119.4 . .
C1 C24 C45 121.2(2) . 2_755
C45 C24 H24 119.4 2_755 .
C9 C25 C12 121.10(17) . .
C10 C25 C9 118.42(18) . .
C10 C25 C12 120.30(17) . .
C1 C26 C27 121.89(18) . .
C1 C26 C47 116.95(19) . 2_755
C47 C26 C27 121.01(18) 2_755 .
C28 C27 C26 121.71(18) . .
C30 C27 C26 121.58(18) . .
C30 C27 C28 116.58(18) . .
C27 C28 H28 119.9 . .
C29 C28 C27 120.3(2) . .
C29 C28 H28 119.9 . .
N3 C29 C28 121.2(2) . .
N3 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C27 C30 H30 119.6 . .
C31 C30 C27 120.84(19) . .
C31 C30 H30 119.6 . .
N3 C31 C30 120.91(19) . .
N3 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
N3 C32 H32A 110.0 . .
N3 C32 H32B 110.0 . .
N3 C32 C33 108.31(15) . .
H32A C32 H32B 108.4 . .
C33 C32 H32A 110.0 . .
C33 C32 H32B 110.0 . .
C34 C33 C32 120.10(18) . .
C38 C33 C32 120.39(18) . .
C38 C33 C34 119.28(19) . .
C33 C34 H34 119.9 . .
C35 C34 C33 120.20(19) . .
C35 C34 H34 119.9 . .
C34 C35 H35 119.9 . .
C34 C35 C36 120.13(19) . .
C36 C35 H35 119.9 . .
C35 C36 C39 119.81(18) . .
C37 C36 C35 119.68(19) . .
C37 C36 C39 120.43(18) . .
C36 C37 H37 120.0 . .
C38 C37 C36 120.00(19) . .
C38 C37 H37 120.0 . .
C33 C38 H38 119.7 . .
C37 C38 C33 120.59(19) . .
C37 C38 H38 119.7 . .
N4 C39 C36 109.64(15) . .
N4 C39 H39A 109.7 . .
N4 C39 H39B 109.7 . .
C36 C39 H39A 109.7 . .
C36 C39 H39B 109.7 . .
H39A C39 H39B 108.2 . .
N4 C40 H40 119.5 . .
N4 C40 C41 120.96(19) . .
C41 C40 H40 119.5 . .
C40 C41 H41 119.5 . .
C40 C41 C42 120.97(19) . .
C42 C41 H41 119.5 . .
C41 C42 C43 115.97(18) . .
C41 C42 C45 122.36(18) . .
C43 C42 C45 121.67(18) . .
C42 C43 H43 119.4 . .
C44 C43 C42 121.10(19) . .
C44 C43 H43 119.4 . .
N4 C44 C43 120.5(2) . .
N4 C44 H44 119.8 . .
C43 C44 H44 119.8 . .
C24 C45 C42 121.19(19) 2_755 .
C46 C45 C24 117.94(19) . 2_755
C46 C45 C42 120.84(18) . .
C45 C46 H46 119.6 . .
C45 C46 C47 120.8(2) . .
C47 C46 H46 119.6 . .
C26 C47 H47 119.1 2_755 .
C46 C47 C26 121.8(2) . 2_755
C46 C47 H47 119.1 . .
C49 C48 H48 119.7 . .
C49 C48 C53 120.64(19) . .
C53 C48 H48 119.7 . .
C48 C49 H49 119.7 . .
C48 C49 C50 120.70(19) . .
C50 C49 H49 119.7 . .
C49 C50 H50 119.9 . .
C51 C50 C49 120.26(19) . .
C51 C50 H50 119.9 . .
C50 C51 H51 119.4 . .
C50 C51 C52 121.20(19) . .
C52 C51 H51 119.4 . .
C51 C52 C53 118.24(17) . .
C55 C52 C51 122.50(19) . .
C55 C52 C53 119.25(18) . .
C48 C53 C52 118.88(18) . .
C54 C53 C48 122.1(2) . .
C54 C53 C52 119.04(18) . .
C53 C54 C53 121.9(3) . 2_755
C53 C54 H54 119.1 . .
C53 C54 H54 119.1 2_755 .
C52 C55 C52 121.4(3) . 2_755
C52 C55 H55 119.3 2_755 .
C52 C55 H55 119.3 . .
C57 C56 H56 119.5 . .
C61 C56 H56 119.5 . .
C61 C56 C57 120.90(19) . .
C56 C57 H57 119.6 . .
C58 C57 C56 120.74(19) . .
C58 C57 H57 119.6 . .
C57 C58 H58 119.8 . .
C57 C58 C59 120.35(18) . .
C59 C58 H58 119.8 . .
C58 C59 C60 118.65(18) . .
C62 C59 C58 121.93(18) 2_655 .
C62 C59 C60 119.42(18) 2_655 .
C61 C60 C59 118.80(18) . .
C62 C60 C59 119.10(18) . .
C62 C60 C61 122.10(18) . .
C56 C61 C60 120.55(19) . .
C56 C61 H61 119.7 . .
C60 C61 H61 119.7 . .
C59 C62 C60 121.48(18) 2_655 .
C59 C62 H62 119.3 2_655 .
C60 C62 H62 119.3 . .
C64 C63 H63 119.6 . .
C68 C63 H63 119.6 . .
C68 C63 C64 120.77(19) . .
C63 C64 H64 119.8 . .
C65 C64 C63 120.5(2) . .
C65 C64 H64 119.8 . .
C64 C65 H65 119.6 . .
C64 C65 C66 120.8(2) . .
C66 C65 H65 119.6 . .
C65 C66 C67 118.84(18) . .
C70 C66 C65 121.9(2) . .
C70 C66 C67 119.25(19) . .
C68 C67 C66 118.49(18) . .
C69 C67 C66 119.09(18) . .
C69 C67 C68 122.4(2) . .
C63 C68 C67 120.6(2) . .
C63 C68 H68 119.7 . .
C67 C68 H68 119.7 . .
C67 C69 C67 121.7(3) . 2_655
C67 C69 H69 119.2 2_655 .
C67 C69 H69 119.2 . .
C66 C70 C66 121.6(3) . 2_655
C66 C70 H70 119.2 . .
C66 C70 H70 119.2 2_655 .
C72 C71 H71 119.8 . .
C72 C71 C76 120.48(18) . .
C76 C71 H71 119.8 . .
C71 C72 H72 119.6 . .
C71 C72 C73 120.75(19) . .
C73 C72 H72 119.6 . .
C72 C73 H73 119.6 . .
C74 C73 C72 120.80(18) . .
C74 C73 H73 119.6 . .
C73 C74 H74 119.7 . .
C73 C74 C75 120.56(18) . .
C75 C74 H74 119.7 . .
C74 C75 C76 118.71(17) . .
C77 C75 C74 122.10(18) . .
C77 C75 C76 119.19(17) . .
C71 C76 C75 118.68(17) . .
C77 C76 C71 122.11(18) 2_755 .
C77 C76 C75 119.20(17) 2_755 .
C75 C77 C76 121.60(18) . 2_755
C75 C77 H77 119.2 . .
C76 C77 H77 119.2 2_755 .
H78A C78 H78B 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C79 C78 H78A 109.5 . .
C79 C78 H78B 109.5 . .
C79 C78 H78C 109.5 . .
N5 C79 C78 179.4(2) . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C81 C80 H80A 109.5 . .
C81 C80 H80B 109.5 . .
C81 C80 H80C 109.5 . .
N6 C81 C80 179.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F1 1.6025(14) .
P1 F2 1.5921(13) .
P1 F3 1.5945(14) .
P1 F4 1.6104(13) .
P1 F5 1.5850(14) .
P1 F6 1.5970(14) .
P2 F7 1.5995(13) .
P2 F8 1.5838(14) .
P2 F9 1.6007(14) .
P2 F10 1.5938(14) .
P2 F11 1.5894(14) .
P2 F12 1.6074(12) .
P3 F13 1.5903(15) .
P3 F14 1.6122(13) .
P3 F15 1.5881(14) .
P3 F16 1.5984(13) .
P3 F17 1.5856(15) .
P3 F18 1.5925(16) .
P4 F19 1.5923(13) .
P4 F20 1.6027(13) .
P4 F21 1.5813(16) .
P4 F22 1.5943(15) .
P4 F23 1.5725(16) .
P4 F24 1.5732(15) .
N1 C2 1.347(3) .
N1 C6 1.349(3) .
N1 C19 1.497(2) .
N2 C14 1.349(3) .
N2 C15 1.350(3) .
N2 C17 1.496(2) .
N3 C29 1.345(3) .
N3 C31 1.346(3) .
N3 C32 1.497(2) .
N4 C39 1.499(2) .
N4 C40 1.330(3) .
N4 C44 1.351(3) .
N5 C79 1.141(3) .
N6 C81 1.138(3) .
C1 H1 0.9500 .
C1 C24 1.382(3) .
C1 C26 1.388(3) .
C1A H1A 0.9500 .
C1A C18 1.386(3) .
C1A C20 1.389(3) .
C2 H2 0.9500 .
C2 C3 1.371(3) .
C3 H3 0.9500 .
C3 C4 1.398(3) .
C4 C5 1.404(3) .
C4 C7 1.475(3) .
C5 H5 0.9500 .
C5 C6 1.370(3) .
C6 H6 0.9500 .
C7 C8 1.402(3) .
C7 C11 1.398(3) .
C8 H8 0.9500 .
C8 C9 1.383(3) .
C9 H9 0.9500 .
C9 C25 1.399(3) .
C10 H10 0.9500 .
C10 C11 1.380(3) .
C10 C25 1.398(3) .
C11 H11 0.9500 .
C12 C13 1.399(3) .
C12 C16 1.404(3) .
C12 C25 1.479(3) .
C13 H13 0.9500 .
C13 C14 1.366(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C15 C16 1.371(3) .
C16 H16 0.9500 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.511(3) .
C18 C23 1.394(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C21 1.509(3) 2_655
C20 H20 0.9500 .
C20 C21 1.389(3) .
C21 C19 1.509(3) 2_655
C21 C22 1.394(3) .
C22 H22 0.9500 .
C22 C23 1.385(3) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C24 C45 1.387(3) 2_755
C26 C27 1.486(3) .
C26 C47 1.392(3) 2_755
C27 C28 1.404(3) .
C27 C30 1.395(3) .
C28 H28 0.9500 .
C28 C29 1.371(3) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C30 C31 1.369(3) .
C31 H31 0.9500 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.506(3) .
C33 C34 1.392(3) .
C33 C38 1.392(3) .
C34 H34 0.9500 .
C34 C35 1.389(3) .
C35 H35 0.9500 .
C35 C36 1.391(3) .
C36 C37 1.391(3) .
C36 C39 1.515(3) .
C37 H37 0.9500 .
C37 C38 1.384(3) .
C38 H38 0.9500 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40 0.9500 .
C40 C41 1.372(3) .
C41 H41 0.9500 .
C41 C42 1.396(3) .
C42 C43 1.405(3) .
C42 C45 1.478(3) .
C43 H43 0.9500 .
C43 C44 1.363(3) .
C44 H44 0.9500 .
C45 C24 1.387(3) 2_755
C45 C46 1.380(3) .
C46 H46 0.9500 .
C46 C47 1.380(3) .
C47 C26 1.392(3) 2_755
C47 H47 0.9500 .
C48 H48 0.9500 .
C48 C49 1.362(3) .
C48 C53 1.426(3) .
C49 H49 0.9500 .
C49 C50 1.417(3) .
C50 H50 0.9500 .
C50 C51 1.358(3) .
C51 H51 0.9500 .
C51 C52 1.429(3) .
C52 C53 1.432(3) .
C52 C55 1.397(2) .
C53 C54 1.393(2) .
C54 C53 1.394(2) 2_755
C54 H54 0.9500 .
C55 C52 1.397(2) 2_755
C55 H55 0.9500 .
C56 H56 0.9500 .
C56 C57 1.421(3) .
C56 C61 1.356(3) .
C57 H57 0.9500 .
C57 C58 1.359(3) .
C58 H58 0.9500 .
C58 C59 1.433(3) .
C59 C60 1.438(3) .
C59 C62 1.395(3) 2_655
C60 C61 1.426(3) .
C60 C62 1.399(3) .
C61 H61 0.9500 .
C62 C59 1.396(3) 2_655
C62 H62 0.9500 .
C63 H63 0.9500 .
C63 C64 1.417(3) .
C63 C68 1.363(3) .
C64 H64 0.9500 .
C64 C65 1.363(3) .
C65 H65 0.9500 .
C65 C66 1.428(3) .
C66 C67 1.434(3) .
C66 C70 1.392(2) .
C67 C68 1.432(3) .
C67 C69 1.394(2) .
C68 H68 0.9500 .
C69 C67 1.394(2) 2_655
C69 H69 0.9500 .
C70 C66 1.392(2) 2_655
C70 H70 0.9500 .
C71 H71 0.9500 .
C71 C72 1.363(3) .
C71 C76 1.425(3) .
C72 H72 0.9500 .
C72 C73 1.423(3) .
C73 H73 0.9500 .
C73 C74 1.354(3) .
C74 H74 0.9500 .
C74 C75 1.430(3) .
C75 C76 1.442(3) .
C75 C77 1.394(3) .
C76 C77 1.399(3) 2_755
C77 C76 1.399(3) 2_755
C77 H77 0.9500 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C78 C79 1.454(3) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C80 C81 1.454(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_4
N1 C2 C3 C4 0.1(3) . .
N2 C15 C16 C12 0.6(3) . .
N2 C17 C18 C1A 93.9(2) . .
N2 C17 C18 C23 -80.6(2) . .
N3 C32 C33 C34 91.8(2) . .
N3 C32 C33 C38 -82.7(2) . .
N4 C40 C41 C42 -0.1(3) . .
C1 C26 C27 C28 2.2(3) . .
C1 C26 C27 C30 177.9(2) . .
C1A C18 C23 C22 -3.0(3) . .
C1A C20 C21 C19 173.57(17) . 2_655
C1A C20 C21 C22 -2.9(3) . .
C2 N1 C6 C5 0.0(3) . .
C2 N1 C19 C21 78.1(2) . 2_655
C2 C3 C4 C5 -0.4(3) . .
C2 C3 C4 C7 179.82(18) . .
C3 C4 C5 C6 0.6(3) . .
C3 C4 C7 C8 27.4(3) . .
C3 C4 C7 C11 -151.43(19) . .
C4 C5 C6 N1 -0.4(3) . .
C4 C7 C8 C9 -177.56(18) . .
C4 C7 C11 C10 177.26(17) . .
C5 C4 C7 C8 -152.38(19) . .
C5 C4 C7 C11 28.8(3) . .
C6 N1 C2 C3 0.2(3) . .
C6 N1 C19 C21 -99.0(2) . 2_655
C7 C4 C5 C6 -179.65(18) . .
C7 C8 C9 C25 0.5(3) . .
C8 C7 C11 C10 -1.6(3) . .
C8 C9 C25 C10 -2.0(3) . .
C8 C9 C25 C12 173.30(17) . .
C11 C7 C8 C9 1.3(3) . .
C11 C10 C25 C9 1.7(3) . .
C11 C10 C25 C12 -173.63(18) . .
C12 C13 C14 N2 0.0(3) . .
C13 C12 C16 C15 -3.8(3) . .
C13 C12 C25 C9 -24.6(3) . .
C13 C12 C25 C10 150.57(19) . .
C14 N2 C15 C16 3.1(3) . .
C14 N2 C17 C18 -78.3(2) . .
C15 N2 C14 C13 -3.4(3) . .
C15 N2 C17 C18 96.4(2) . .
C16 C12 C13 C14 3.6(3) . .
C16 C12 C25 C9 160.31(18) . .
C16 C12 C25 C10 -24.5(3) . .
C17 N2 C14 C13 171.39(18) . .
C17 N2 C15 C16 -171.64(18) . .
C17 C18 C23 C22 171.58(17) . .
C18 C1A C20 C21 -0.7(3) . .
C19 N1 C2 C3 -176.93(17) . .
C19 N1 C6 C5 177.07(18) . .
C19 C21 C22 C23 -172.91(17) 2_655 .
C20 C1A C18 C17 -170.96(17) . .
C20 C1A C18 C23 3.6(3) . .
C20 C21 C22 C23 3.5(3) . .
C21 C22 C23 C18 -0.5(3) . .
C24 C1 C26 C27 -173.7(2) . .
C24 C1 C26 C47 1.9(3) . 2_755
C24 C45 C46 C47 1.2(4) 2_755 .
C25 C10 C11 C7 0.1(3) . .
C25 C12 C13 C14 -171.74(17) . .
C25 C12 C16 C15 171.42(18) . .
C26 C1 C24 C45 -0.5(4) . 2_755
C26 C27 C28 C29 171.75(19) . .
C26 C27 C30 C31 -171.38(18) . .
C27 C28 C29 N3 0.3(3) . .
C27 C30 C31 N3 -1.0(3) . .
C28 C27 C30 C31 4.5(3) . .
C29 N3 C31 C30 -3.0(3) . .
C29 N3 C32 C33 87.7(2) . .
C30 C27 C28 C29 -4.2(3) . .
C31 N3 C29 C28 3.4(3) . .
C31 N3 C32 C33 -87.0(2) . .
C32 N3 C29 C28 -171.32(19) . .
C32 N3 C31 C30 171.73(18) . .
C32 C33 C34 C35 -171.38(17) . .
C32 C33 C38 C37 171.54(17) . .
C33 C34 C35 C36 -0.5(3) . .
C34 C33 C38 C37 -3.0(3) . .
C34 C35 C36 C37 -2.3(3) . .
C34 C35 C36 C39 174.56(17) . .
C35 C36 C37 C38 2.5(3) . .
C35 C36 C39 N4 -84.4(2) . .
C36 C37 C38 C33 0.1(3) . .
C37 C36 C39 N4 92.4(2) . .
C38 C33 C34 C35 3.2(3) . .
C39 N4 C40 C41 -175.63(19) . .
C39 N4 C44 C43 176.06(19) . .
C39 C36 C37 C38 -174.35(17) . .
C40 N4 C39 C36 94.9(2) . .
C40 N4 C44 C43 -0.2(3) . .
C40 C41 C42 C43 -0.7(3) . .
C40 C41 C42 C45 179.44(19) . .
C41 C42 C43 C44 1.1(3) . .
C41 C42 C45 C24 155.8(2) . 2_755
C41 C42 C45 C46 -26.3(3) . .
C42 C43 C44 N4 -0.7(3) . .
C42 C45 C46 C47 -176.8(2) . .
C43 C42 C45 C24 -24.1(3) . 2_755
C43 C42 C45 C46 153.8(2) . .
C44 N4 C39 C36 -81.3(2) . .
C44 N4 C40 C41 0.6(3) . .
C45 C42 C43 C44 -179.0(2) . .
C45 C46 C47 C26 0.3(4) . 2_755
C47 C26 C27 C28 -173.3(2) 2_755 .
C47 C26 C27 C30 2.4(3) 2_755 .
C48 C49 C50 C51 2.1(3) . .
C48 C53 C54 C53 178.2(2) . 2_755
C49 C48 C53 C52 -2.3(3) . .
C49 C48 C53 C54 177.76(17) . .
C49 C50 C51 C52 -1.2(3) . .
C50 C51 C52 C53 -1.4(3) . .
C50 C51 C52 C55 178.29(17) . .
C51 C52 C53 C48 3.1(3) . .
C51 C52 C53 C54 -176.95(15) . .
C51 C52 C55 C52 178.6(2) . 2_755
C52 C53 C54 C53 -1.65(12) . 2_755
C53 C48 C49 C50 -0.3(3) . .
C53 C52 C55 C52 -1.66(13) . 2_755
C55 C52 C53 C48 -176.59(15) . .
C55 C52 C53 C54 3.3(3) . .
C56 C57 C58 C59 -0.8(3) . .
C57 C56 C61 C60 0.0(3) . .
C57 C58 C59 C60 0.4(3) . .
C57 C58 C59 C62 179.80(18) . 2_655
C58 C59 C60 C61 0.3(3) . .
C58 C59 C60 C62 -179.84(17) . .
C59 C60 C61 C56 -0.5(3) . .
C59 C60 C62 C59 -1.1(2) . 2_655
C61 C56 C57 C58 0.6(3) . .
C61 C60 C62 C59 178.81(18) . 2_655
C62 C59 C60 C61 -179.15(17) 2_655 .
C62 C59 C60 C62 0.7(2) 2_655 .
C62 C60 C61 C56 179.63(19) . .
C63 C64 C65 C66 -0.1(3) . .
C64 C63 C68 C67 -1.0(3) . .
C64 C65 C66 C67 0.4(3) . .
C64 C65 C66 C70 -179.09(17) . .
C65 C66 C67 C68 -1.0(3) . .
C65 C66 C67 C69 179.06(15) . .
C65 C66 C70 C66 -179.8(2) . 2_655
C66 C67 C68 C63 1.3(3) . .
C66 C67 C69 C67 0.71(12) . 2_655
C67 C66 C70 C66 0.71(12) . 2_655
C68 C63 C64 C65 0.4(3) . .
C68 C67 C69 C67 -179.2(2) . 2_655
C69 C67 C68 C63 -178.76(16) . .
C70 C66 C67 C68 178.51(15) . .
C70 C66 C67 C69 -1.4(2) . .
C71 C72 C73 C74 -1.2(3) . .
C72 C71 C76 C75 1.1(3) . .
C72 C71 C76 C77 -178.13(19) . 2_755
C72 C73 C74 C75 0.8(3) . .
C73 C74 C75 C76 0.4(3) . .
C73 C74 C75 C77 179.83(18) . .
C74 C75 C76 C71 -1.3(3) . .
C74 C75 C76 C77 177.87(17) . 2_755
C74 C75 C77 C76 -177.93(18) . 2_755
C76 C71 C72 C73 0.2(3) . .
C76 C75 C77 C76 1.5(2) . 2_755
C77 C75 C76 C71 179.22(17) . .
C77 C75 C76 C77 -1.6(2) . 2_755
