#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:14:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178841 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/95/4109597.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_4109597
loop_
_publ_author_name
'Ognjen Š. Miljanić'
'William R. Dichtel'
'Saeed I. Khan'
'Shahab Mortezaei'
'James R. Heath'
'J. Fraser Stoddart'
_publ_section_title
;
 Structural and Co-conformational Effects of Alkyne-Derived Subunits in
 Charged Donor-Acceptor [2]Catenanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8236
_journal_page_last               8246
_journal_paper_doi               10.1021/ja071319n
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety
'C32 H42 O10, C36 H32 N4, 4(F6 P), 6(C2 H3 N)'
_chemical_formula_sum            'C80 H92 F24 N10 O10 P4'
_chemical_formula_weight         1933.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.628(2)
_cell_angle_beta                 93.400(2)
_cell_angle_gamma                93.554(3)
_cell_formula_units_Z            2
_cell_length_a                   14.021(3)
_cell_length_b                   14.121(3)
_cell_length_c                   22.210(5)
_cell_measurement_temperature    100(2)
_cell_volume                     4365.5(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38830
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.8289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1432
_refine_ls_number_reflns         20861
_refine_ls_number_restraints     2392
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1581P)²+3.8376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2417
_refine_ls_wR_factor_ref         0.2746
_reflns_number_gt                13530
_reflns_number_total             20861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja071319nsi20070224_085512.cif
_cod_data_source_block           st4406bs
_cod_original_cell_volume        4365.5(17)
_cod_database_code               4109597
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7016(2) 0.05543(16) 0.22019(11) 0.0299(5) Uani 1 1 d U . .
N2 N 0.72579(17) 0.52487(16) 0.13824(10) 0.0240(5) Uani 1 1 d U . .
N3 N 0.6580(2) 0.67619(18) 0.40571(12) 0.0393(7) Uani 1 1 d U . .
N4 N 0.63905(18) 0.20657(16) 0.48860(10) 0.0262(5) Uani 1 1 d U . .
C1 C 0.7864(2) 0.1051(2) 0.22249(14) 0.0326(6) Uani 1 1 d U . .
H1 H 0.8419 0.0779 0.2382 0.036 Uiso 1 1 calc R . .
C2 C 0.7947(2) 0.1949(2) 0.20246(13) 0.0297(6) Uani 1 1 d U . .
H2 H 0.8555 0.2290 0.2040 0.033 Uiso 1 1 calc R . .
C3 C 0.7130(2) 0.23563(19) 0.17977(12) 0.0239(5) Uani 1 1 d U . .
C4 C 0.6270(2) 0.1811(2) 0.17635(14) 0.0304(6) Uani 1 1 d U . .
H4 H 0.5706 0.2057 0.1597 0.033 Uiso 1 1 calc R . .
C5 C 0.6226(2) 0.0916(2) 0.19686(14) 0.0335(6) Uani 1 1 d U . .
H5 H 0.5630 0.0550 0.1945 0.037 Uiso 1 1 calc R . .
C6 C 0.71812(19) 0.33542(19) 0.16241(11) 0.0225(5) Uani 1 1 d U . .
C7 C 0.8049(2) 0.3884(2) 0.16235(14) 0.0291(6) Uani 1 1 d U . .
H7 H 0.8631 0.3594 0.1708 0.032 Uiso 1 1 calc R . .
C8 C 0.8074(2) 0.4829(2) 0.15019(14) 0.0293(6) Uani 1 1 d U . .
H8 H 0.8672 0.5184 0.1503 0.032 Uiso 1 1 calc R . .
C9 C 0.6404(2) 0.4755(2) 0.13648(12) 0.0260(6) Uani 1 1 d U . .
H9 H 0.5836 0.5061 0.1272 0.029 Uiso 1 1 calc R . .
C10 C 0.6343(2) 0.38074(19) 0.14801(12) 0.0242(5) Uani 1 1 d U . .
H10 H 0.5736 0.3463 0.1462 0.027 Uiso 1 1 calc R . .
C11 C 0.7282(2) 0.6301(2) 0.13162(13) 0.0293(6) Uani 1 1 d U . .
H11A H 0.6774 0.6440 0.1013 0.032 Uiso 1 1 calc R . .
H11B H 0.7909 0.6523 0.1177 0.032 Uiso 1 1 calc R . .
C12 C 0.7125(2) 0.68115(19) 0.19247(13) 0.0301(6) Uani 1 1 d U . .
C13 C 0.6198(2) 0.6954(2) 0.20914(14) 0.0325(6) Uani 1 1 d U . .
H13 H 0.5669 0.6819 0.1803 0.036 Uiso 1 1 calc R . .
C14 C 0.6048(3) 0.7295(2) 0.26836(15) 0.0373(7) Uani 1 1 d U . .
H14 H 0.5418 0.7400 0.2796 0.041 Uiso 1 1 calc R . .
C15 C 0.6819(3) 0.7482(2) 0.31110(14) 0.0390(8) Uani 1 1 d U . .
C16 C 0.7745(3) 0.7404(2) 0.29290(15) 0.0379(7) Uani 1 1 d U . .
H16 H 0.8278 0.7580 0.3209 0.042 Uiso 1 1 calc R . .
C17 C 0.7894(2) 0.7065(2) 0.23367(14) 0.0333(7) Uani 1 1 d U . .
H17 H 0.8528 0.7009 0.2216 0.037 Uiso 1 1 calc R . .
C18 C 0.6647(3) 0.7696(2) 0.37736(15) 0.0478(10) Uani 1 1 d U . .
H18A H 0.7182 0.8117 0.3977 0.053 Uiso 1 1 calc R . .
H18B H 0.6046 0.8020 0.3815 0.053 Uiso 1 1 calc R . .
C19 C 0.5735(3) 0.6249(2) 0.40171(14) 0.0398(8) Uani 1 1 d U . .
H19 H 0.5180 0.6509 0.3850 0.044 Uiso 1 1 calc R . .
C20 C 0.5668(2) 0.5350(2) 0.42158(13) 0.0328(7) Uani 1 1 d U . .
H20 H 0.5066 0.4997 0.4189 0.036 Uiso 1 1 calc R . .
C21 C 0.6482(2) 0.49556(18) 0.44572(12) 0.0257(6) Uani 1 1 d U . .
C22 C 0.7340(3) 0.5514(2) 0.45041(13) 0.0334(7) Uani 1 1 d U . .
H22 H 0.7905 0.5276 0.4675 0.037 Uiso 1 1 calc R . .
C23 C 0.7369(3) 0.6417(2) 0.43016(14) 0.0402(8) Uani 1 1 d U . .
H23 H 0.7957 0.6796 0.4336 0.044 Uiso 1 1 calc R . .
C24 C 0.6443(2) 0.39574(18) 0.46343(11) 0.0232(5) Uani 1 1 d U . .
C25 C 0.7278(2) 0.35130(19) 0.47732(13) 0.0276(6) Uani 1 1 d U . .
H25 H 0.7880 0.3864 0.4786 0.030 Uiso 1 1 calc R . .
C26 C 0.7238(2) 0.2569(2) 0.48920(13) 0.0293(6) Uani 1 1 d U . .
H26 H 0.7814 0.2271 0.4979 0.032 Uiso 1 1 calc R . .
C27 C 0.5574(2) 0.2477(2) 0.47706(13) 0.0299(6) Uani 1 1 d U . .
H27 H 0.4980 0.2115 0.4774 0.033 Uiso 1 1 calc R . .
C28 C 0.5580(2) 0.3423(2) 0.46456(13) 0.0280(6) Uani 1 1 d U . .
H28 H 0.4993 0.3707 0.4568 0.031 Uiso 1 1 calc R . .
C29 C 0.6367(3) 0.1012(2) 0.49496(14) 0.0334(7) Uani 1 1 d U . .
H29A H 0.5747 0.0792 0.5099 0.037 Uiso 1 1 calc R . .
H29B H 0.6886 0.0871 0.5244 0.037 Uiso 1 1 calc R . .
C30 C 0.6497(2) 0.05084(19) 0.43398(13) 0.0284(6) Uani 1 1 d U . .
C31 C 0.5720(2) 0.02523(19) 0.39315(14) 0.0302(6) Uani 1 1 d U . .
H31 H 0.5089 0.0311 0.4056 0.033 Uiso 1 1 calc R . .
C32 C 0.5858(2) -0.0088(2) 0.33438(14) 0.0308(6) Uani 1 1 d U . .
H32 H 0.5320 -0.0276 0.3070 0.034 Uiso 1 1 calc R . .
C33 C 0.6777(2) -0.01570(18) 0.31507(13) 0.0288(6) Uani 1 1 d U . .
C34 C 0.7555(2) 0.0038(2) 0.35673(14) 0.0303(6) Uani 1 1 d U . .
H34 H 0.8185 -0.0047 0.3445 0.033 Uiso 1 1 calc R . .
C35 C 0.7419(2) 0.0359(2) 0.41618(14) 0.0302(6) Uani 1 1 d U . .
H35 H 0.7953 0.0477 0.4448 0.033 Uiso 1 1 calc R . .
C36 C 0.6931(3) -0.0370(2) 0.24890(14) 0.0379(7) Uani 1 1 d U . .
H36A H 0.7522 -0.0710 0.2443 0.042 Uiso 1 1 calc R . .
H36B H 0.6385 -0.0780 0.2290 0.042 Uiso 1 1 calc R . .
O1 O 0.51566(14) 0.47347(15) 0.26562(9) 0.0296(4) Uani 1 1 d U . .
O2 O 0.42504(15) 0.53209(16) 0.15393(9) 0.0339(5) Uani 1 1 d U . .
O3 O 0.51009(19) 0.6146(2) 0.05297(13) 0.0545(7) Uani 1 1 d U . .
O4 O 0.66807(18) 0.7009(2) 0.00430(11) 0.0486(6) Uani 1 1 d U . .
O5 O 0.79239(19) 0.5527(2) -0.00561(12) 0.0555(7) Uani 1 1 d DU . .
O6 O 0.84193(14) 0.25599(14) 0.35275(10) 0.0298(4) Uani 1 1 d U . .
O7 O 0.96910(19) 0.0980(2) 0.33407(17) 0.0657(9) Uani 1 1 d DU . .
O8 O 0.9776(4) 0.0002(4) 0.2132(3) 0.0667(15) Uani 0.65 1 d PDU A 1
O9 O 0.8137(4) -0.0857(3) 0.14345(19) 0.0570(10) Uani 0.65 1 d PDU A 1
O10 O 0.6655(4) 0.0096(3) 0.07672(19) 0.0530(11) Uani 0.65 1 d PDU A 1
O9A O 0.8521(8) -0.0504(6) 0.1233(4) 0.0570(10) Uani 0.35 1 d PDU A 2
O8A O 0.9697(7) -0.0371(7) 0.2397(5) 0.068(3) Uani 0.35 1 d PDU A 2
O10A O 0.7256(10) 0.0340(8) 0.0608(5) 0.080(3) Uani 0.35 1 d PDU A 2
C37 C 0.65560(19) 0.40623(18) 0.30118(11) 0.0209(5) Uani 1 1 d U . .
C38 C 0.7106(2) 0.49127(18) 0.29272(12) 0.0247(5) Uani 1 1 d U . .
H38 H 0.6803 0.5441 0.2783 0.027 Uiso 1 1 calc R . .
C39 C 0.8069(2) 0.4968(2) 0.30536(13) 0.0288(6) Uani 1 1 d U . .
H39 H 0.8428 0.5546 0.3003 0.032 Uiso 1 1 calc R . .
C40 C 0.8554(2) 0.4194(2) 0.32581(13) 0.0285(6) Uani 1 1 d U . .
H40 H 0.9229 0.4250 0.3339 0.031 Uiso 1 1 calc R . .
C41 C 0.8035(2) 0.33573(19) 0.33393(12) 0.0247(5) Uani 1 1 d U . .
C42 C 0.70152(19) 0.32700(18) 0.32245(11) 0.0210(5) Uani 1 1 d U . .
C43 C 0.64676(19) 0.24223(18) 0.33203(11) 0.0225(5) Uani 1 1 d U . .
H43 H 0.6777 0.1888 0.3451 0.025 Uiso 1 1 calc R . .
C44 C 0.5495(2) 0.2378(2) 0.32235(12) 0.0262(6) Uani 1 1 d U . .
H44 H 0.5130 0.1816 0.3300 0.029 Uiso 1 1 calc R . .
C45 C 0.5019(2) 0.3155(2) 0.30119(12) 0.0266(6) Uani 1 1 d U . .
H45 H 0.4341 0.3114 0.2953 0.029 Uiso 1 1 calc R . .
C46 C 0.5538(2) 0.39671(19) 0.28925(12) 0.0241(5) Uani 1 1 d U . .
C47 C 0.4143(2) 0.4636(2) 0.24820(14) 0.0334(7) Uani 1 1 d U . .
H47A H 0.3774 0.4631 0.2848 0.037 Uiso 1 1 calc R . .
H47B H 0.3987 0.4025 0.2234 0.037 Uiso 1 1 calc R . .
C48 C 0.3876(2) 0.5444(2) 0.21266(14) 0.0350(7) Uani 1 1 d U . .
H48A H 0.3170 0.5460 0.2084 0.038 Uiso 1 1 calc R . .
H48B H 0.4143 0.6054 0.2340 0.038 Uiso 1 1 calc R . .
C49 C 0.3719(2) 0.5807(2) 0.11043(14) 0.0345(7) Uani 1 1 d U . .
H49A H 0.3725 0.6493 0.1239 0.038 Uiso 1 1 calc R . .
H49B H 0.3046 0.5542 0.1058 0.038 Uiso 1 1 calc R . .
C50 C 0.4182(3) 0.5673(3) 0.05121(16) 0.0447(8) Uani 1 1 d U . .
H50A H 0.4234 0.4985 0.0407 0.049 Uiso 1 1 calc R . .
H50B H 0.3769 0.5916 0.0190 0.049 Uiso 1 1 calc R . .
C51 C 0.5120(3) 0.7093(3) 0.0367(2) 0.0618(12) Uani 1 1 d U . .
H51A H 0.5373 0.7534 0.0717 0.068 Uiso 1 1 calc R . .
H51B H 0.4461 0.7257 0.0251 0.068 Uiso 1 1 calc R . .
C52 C 0.5735(3) 0.7199(3) -0.01508(19) 0.0519(9) Uani 1 1 d U . .
H52A H 0.5496 0.6746 -0.0498 0.057 Uiso 1 1 calc R . .
H52B H 0.5724 0.7853 -0.0279 0.057 Uiso 1 1 calc R . .
C53 C 0.7305(3) 0.6890(3) -0.04392(16) 0.0497(9) Uani 1 1 d U . .
H53A H 0.7475 0.7514 -0.0592 0.055 Uiso 1 1 calc R A .
H53B H 0.6982 0.6466 -0.0777 0.055 Uiso 1 1 calc R . .
C54 C 0.8182(3) 0.6467(4) -0.02043(17) 0.0566(11) Uani 1 1 d U . .
H54A H 0.8660 0.6448 -0.0515 0.062 Uiso 1 1 calc R . .
H54B H 0.8469 0.6856 0.0160 0.062 Uiso 1 1 calc R . .
C55 C 0.8642(6) 0.4832(7) -0.0013(4) 0.041(2) Uani 0.65 1 d PDU A 1
H55A H 0.8988 0.4802 -0.0389 0.045 Uiso 0.65 1 calc PR A 1
H55B H 0.9113 0.5051 0.0327 0.045 Uiso 0.65 1 calc PR A 1
C56 C 0.8256(10) 0.3895(8) 0.0078(5) 0.044(2) Uani 0.65 1 d PU A 1
C57 C 0.7876(6) 0.3135(7) 0.0146(3) 0.0423(15) Uani 0.65 1 d PU A 1
C58 C 0.7360(6) 0.2299(7) 0.0243(3) 0.0471(16) Uani 0.65 1 d PU A 1
C59 C 0.6888(6) 0.1581(5) 0.0310(2) 0.0500(14) Uani 0.65 1 d PU A 1
C60 C 0.6257(5) 0.0726(5) 0.0377(3) 0.0547(15) Uani 0.65 1 d PDU A 1
H60A H 0.5648 0.0928 0.0533 0.060 Uiso 0.65 1 calc PR A 1
H60B H 0.6106 0.0382 -0.0027 0.060 Uiso 0.65 1 calc PR A 1
C61 C 0.7319(12) -0.0473(8) 0.0494(9) 0.072(2) Uani 0.65 1 d PDU A 1
H61A H 0.7934 -0.0111 0.0448 0.079 Uiso 0.65 1 calc PR A 1
H61B H 0.7065 -0.0785 0.0097 0.079 Uiso 0.65 1 calc PR A 1
C62 C 0.7409(9) -0.1190(6) 0.0980(4) 0.079(3) Uani 0.65 1 d PDU A 1
H62A H 0.6790 -0.1279 0.1168 0.087 Uiso 0.65 1 calc PR A 1
H62B H 0.7565 -0.1814 0.0789 0.087 Uiso 0.65 1 calc PR A 1
C63 C 0.9041(8) -0.0831(9) 0.1217(5) 0.093(3) Uani 0.65 1 d PDU A 1
H63A H 0.9164 -0.0239 0.1015 0.103 Uiso 0.65 1 calc PR A 1
H63B H 0.9095 -0.1382 0.0919 0.103 Uiso 0.65 1 calc PR A 1
C64 C 0.9754(14) -0.0865(12) 0.1750(8) 0.088(5) Uani 0.65 1 d PDU A 1
H64A H 0.9572 -0.1410 0.1983 0.097 Uiso 0.65 1 calc PR A 1
H64B H 1.0399 -0.0955 0.1604 0.097 Uiso 0.65 1 calc PR A 1
C65 C 1.0497(8) -0.0004(10) 0.2603(6) 0.071(3) Uani 0.65 1 d PDU A 1
H65A H 1.1128 -0.0065 0.2431 0.078 Uiso 0.65 1 calc PR A 1
H65B H 1.0368 -0.0552 0.2844 0.078 Uiso 0.65 1 calc PR A 1
C66 C 1.0508(4) 0.0925(5) 0.3005(4) 0.074(2) Uani 0.65 1 d PDU A 1
H66A H 1.1086 0.0981 0.3288 0.081 Uiso 0.65 1 calc PR A 1
H66B H 1.0547 0.1468 0.2750 0.081 Uiso 0.65 1 calc PR A 1
C55A C 0.8835(9) 0.5171(12) -0.0072(8) 0.039(4) Uani 0.35 1 d PDU A 2
H55C H 0.9280 0.5457 0.0266 0.043 Uiso 0.35 1 calc PR A 2
H55D H 0.9124 0.5246 -0.0463 0.043 Uiso 0.35 1 calc PR A 2
C56A C 0.8538(12) 0.4221(15) -0.0001(8) 0.046(4) Uani 0.35 1 d PDU A 2
C57A C 0.8264(18) 0.3449(13) 0.0061(10) 0.054(5) Uani 0.35 1 d PDU A 2
C58A C 0.7845(13) 0.2538(10) 0.0109(6) 0.054(3) Uani 0.35 1 d PDU A 2
C59A C 0.7504(12) 0.1766(11) 0.0128(7) 0.062(3) Uani 0.35 1 d PDU A 2
C60A C 0.7096(13) 0.0795(9) 0.0065(6) 0.074(4) Uani 0.35 1 d PDU A 2
H60C H 0.6398 0.0791 -0.0038 0.082 Uiso 0.35 1 calc PR A 2
H60D H 0.7386 0.0436 -0.0271 0.082 Uiso 0.35 1 calc PR A 2
C61A C 0.718(2) -0.0650(15) 0.0447(18) 0.072(2) Uani 0.35 1 d PDU A 2
H61C H 0.6532 -0.0924 0.0505 0.079 Uiso 0.35 1 calc PR A 2
H61D H 0.7323 -0.0786 0.0018 0.079 Uiso 0.35 1 calc PR A 2
C62A C 0.7847(14) -0.1023(14) 0.0820(8) 0.084(5) Uani 0.35 1 d PDU A 2
H62C H 0.8222 -0.1430 0.0552 0.093 Uiso 0.35 1 calc PR A 2
H62D H 0.7479 -0.1460 0.1061 0.093 Uiso 0.35 1 calc PR A 2
C63A C 0.9234(16) -0.1094(13) 0.1421(11) 0.088(5) Uani 0.35 1 d PDU A 2
H63C H 0.8927 -0.1617 0.1628 0.096 Uiso 0.35 1 calc PR A 2
H63D H 0.9514 -0.1384 0.1058 0.096 Uiso 0.35 1 calc PR A 2
C64A C 0.997(2) -0.065(2) 0.1804(10) 0.074(6) Uani 0.35 1 d PDU A 2
H64C H 1.0216 -0.0071 0.1622 0.082 Uiso 0.35 1 calc PR A 2
H64D H 1.0492 -0.1078 0.1835 0.082 Uiso 0.35 1 calc PR A 2
C65A C 1.0456(15) -0.008(2) 0.2837(10) 0.081(7) Uani 0.35 1 d PDU A 2
H65C H 1.0867 -0.0616 0.2878 0.089 Uiso 0.35 1 calc PR A 2
H65D H 1.0851 0.0445 0.2682 0.089 Uiso 0.35 1 calc PR A 2
C66A C 1.0202(9) 0.0231(9) 0.3404(8) 0.072(4) Uani 0.35 1 d PDU A 2
H66C H 0.9817 -0.0279 0.3578 0.080 Uiso 0.35 1 calc PR A 2
H66D H 1.0780 0.0411 0.3677 0.080 Uiso 0.35 1 calc PR A 2
C67 C 0.9727(3) 0.1673(3) 0.3843(2) 0.0542(11) Uani 1 1 d U A .
H67A H 1.0385 0.1744 0.4037 0.060 Uiso 1 1 calc R . .
H67B H 0.9290 0.1452 0.4145 0.060 Uiso 1 1 calc R . .
C68 C 0.9447(2) 0.2620(3) 0.36602(18) 0.0416(8) Uani 1 1 d U . .
H68A H 0.9630 0.3121 0.3992 0.046 Uiso 1 1 calc R A .
H68B H 0.9780 0.2785 0.3298 0.046 Uiso 1 1 calc R . .
P1 P 0.38379(7) 0.89775(7) 0.16748(4) 0.0414(2) Uani 1 1 d U . .
F1 F 0.41442(16) 0.97134(18) 0.22493(11) 0.0583(6) Uani 1 1 d U . .
F2 F 0.35394(19) 0.82535(17) 0.11024(10) 0.0586(6) Uani 1 1 d U . .
F3 F 0.3798(2) 0.81160(18) 0.20980(11) 0.0633(6) Uani 1 1 d U . .
F4 F 0.3907(2) 0.98404(18) 0.12627(13) 0.0773(8) Uani 1 1 d U . .
F5 F 0.49502(18) 0.88138(19) 0.15914(13) 0.0674(7) Uani 1 1 d U . .
F6 F 0.27431(16) 0.91389(17) 0.17769(12) 0.0595(6) Uani 1 1 d U . .
P2 P 0.09239(7) 0.39955(9) 0.19370(5) 0.0540(3) Uani 1 1 d U . .
F7 F 0.1625(6) 0.4253(7) 0.2525(3) 0.093(3) Uani 0.60 1 d PU B 1
F8 F 0.01950(15) 0.3962(2) 0.13563(10) 0.0587(6) Uani 1 1 d U B .
F9 F 0.1557(2) 0.4773(3) 0.16285(15) 0.1024(12) Uani 1 1 d U B .
F10 F 0.0242(2) 0.3212(2) 0.22074(15) 0.0873(10) Uani 1 1 d U B .
F11 F 0.0313(3) 0.4783(3) 0.22471(15) 0.0972(11) Uani 1 1 d U B .
F12 F 0.1615(13) 0.3381(10) 0.1684(8) 0.084(4) Uani 0.50 1 d PU B 1
F7A F 0.1695(11) 0.3700(11) 0.2451(6) 0.102(5) Uani 0.40 1 d PU B 2
F12A F 0.1398(12) 0.3046(9) 0.1559(6) 0.065(3) Uani 0.50 1 d PU B 2
N5 N -0.0242(3) 0.6602(3) 0.12029(18) 0.0615(9) Uani 1 1 d U . .
C69 C 0.0502(3) 0.6817(3) 0.1355(2) 0.0632(12) Uani 1 1 d U . .
C70 C 0.1500(3) 0.7118(5) 0.1544(3) 0.097(2) Uani 1 1 d U . .
H70A H 0.1920 0.6648 0.1377 0.107 Uiso 1 1 calc R . .
H70B H 0.1584 0.7171 0.1987 0.107 Uiso 1 1 calc R . .
H70C H 0.1666 0.7738 0.1395 0.107 Uiso 1 1 calc R . .
N6 N 0.4030(2) 0.2276(3) 0.15987(15) 0.0514(8) Uani 1 1 d U . .
C71 C 0.3424(3) 0.1916(3) 0.18286(19) 0.0488(9) Uani 1 1 d U . .
C72 C 0.2654(4) 0.1479(4) 0.2127(3) 0.0765(15) Uani 1 1 d U . .
H72A H 0.2234 0.1967 0.2270 0.084 Uiso 1 1 calc R . .
H72B H 0.2914 0.1165 0.2472 0.084 Uiso 1 1 calc R . .
H72C H 0.2286 0.1007 0.1843 0.084 Uiso 1 1 calc R . .
N7 N 0.4127(3) 0.7885(2) 0.37154(15) 0.0515(8) Uani 1 1 d U . .
C73 C 0.3531(3) 0.8294(3) 0.35151(16) 0.0470(9) Uani 1 1 d U . .
C74 C 0.2762(4) 0.8846(5) 0.3281(2) 0.0829(17) Uani 1 1 d U . .
H74A H 0.2331 0.8435 0.2993 0.091 Uiso 1 1 calc R . .
H74B H 0.3038 0.9377 0.3075 0.091 Uiso 1 1 calc R . .
H74C H 0.2401 0.9095 0.3617 0.091 Uiso 1 1 calc R . .
P3 P 0.29198(8) 0.15339(9) 0.43431(5) 0.0564(3) Uani 1 1 d DU . .
F13 F 0.3439(4) 0.2548(4) 0.4603(3) 0.0552(14) Uani 0.50 1 d PDU C 1
F14 F 0.2253(6) 0.0706(6) 0.4134(4) 0.0552(14) Uani 0.30 1 d PDU C 1
F15 F 0.2289(7) 0.1716(6) 0.4907(4) 0.112(2) Uani 0.50 1 d PDU C 1
F16 F 0.3455(6) 0.1489(5) 0.3805(3) 0.112(2) Uani 0.60 1 d PDU C 1
F17 F 0.2174(4) 0.2132(5) 0.3960(4) 0.088(2) Uani 0.50 1 d PDU C 1
F18 F 0.3686(4) 0.1043(7) 0.4736(4) 0.088(2) Uani 0.60 1 d PDU C 1
F13A F 0.3457(6) 0.2501(6) 0.4367(4) 0.0977(18) Uani 0.50 1 d PDU C 2
F14A F 0.2422(4) 0.0461(3) 0.4296(3) 0.0977(18) Uani 0.70 1 d PDU C 2
F15A F 0.2209(5) 0.1800(8) 0.4771(4) 0.127(4) Uani 0.50 1 d PDU C 2
F16A F 0.3657(6) 0.1118(8) 0.3861(5) 0.127(4) Uani 0.40 1 d PDU C 2
F17A F 0.2231(6) 0.1584(6) 0.3779(3) 0.105(3) Uani 0.50 1 d PDU C 2
F18A F 0.3645(10) 0.1190(14) 0.4834(6) 0.105(3) Uani 0.40 1 d PDU C 2
P4 P 1.00257(18) 0.4145(2) 0.52995(13) 0.0676(6) Uani 0.50 1 d PU . 1
F19 F 0.9332(5) 0.3155(6) 0.5261(6) 0.088(3) Uani 0.50 1 d PU D 1
F20 F 1.0677(5) 0.5116(5) 0.5307(4) 0.076(2) Uani 0.50 1 d PU . 1
F21 F 0.9511(5) 0.4405(5) 0.4697(4) 0.0733(18) Uani 0.50 1 d PU . 1
F23 F 1.0765(4) 0.3592(4) 0.4970(3) 0.0817(18) Uani 0.50 1 d PU E 1
F24 F 0.9252(4) 0.4725(5) 0.5635(3) 0.0928(19) Uani 0.50 1 d PU F 1
F22 F 1.0507(5) 0.3903(6) 0.5892(3) 0.0809(19) Uani 0.50 1 d PU G 1
N8 N 1.0149(6) 0.7478(6) 0.2914(4) 0.071(2) Uani 0.55 1 d PU H 1
C75 C 1.0723(6) 0.7023(6) 0.3082(3) 0.0525(17) Uani 0.55 1 d PU H 1
C76 C 1.1480(8) 0.6455(8) 0.3294(5) 0.082(3) Uani 0.55 1 d PU H 1
H76A H 1.1240 0.5786 0.3278 0.091 Uiso 0.55 1 calc PR H 1
H76B H 1.1692 0.6681 0.3713 0.091 Uiso 0.55 1 calc PR H 1
H76C H 1.2020 0.6515 0.3036 0.091 Uiso 0.55 1 calc PR H 1
P5A P 1.03780(17) 0.74823(18) 0.41245(12) 0.0612(6) Uani 0.50 1 d PU . 2
F19A F 0.9565(8) 0.2872(10) 0.5223(6) 0.102(2) Uani 0.50 1 d PU . 2
F20A F 1.0311(5) 0.7857(6) 0.3463(3) 0.102(2) Uani 0.50 1 d PU I 2
F21A F 1.1002(5) 0.8437(5) 0.4375(4) 0.074(2) Uani 0.50 1 d PU J 2
F22A F 1.0248(5) 0.3453(6) 0.6108(4) 0.092(2) Uani 0.50 1 d PU . 2
F23A F 0.9423(4) 0.7951(5) 0.4277(3) 0.0815(17) Uani 0.50 1 d PU K 2
F24A F 1.1341(4) 0.6999(5) 0.3970(3) 0.0871(18) Uani 0.50 1 d PU L 2
N10 N 0.3419(12) 0.4757(13) 0.4041(9) 0.050(3) Uani 0.55 1 d PU M 2
C79 C 0.2656(11) 0.4320(9) 0.3935(6) 0.057(3) Uani 0.55 1 d PU M 2
C80 C 0.1805(7) 0.3696(9) 0.3846(4) 0.081(3) Uani 0.55 1 d PU M 2
H80A H 0.1630 0.3572 0.3412 0.089 Uiso 0.55 1 calc PR M 2
H80B H 0.1282 0.3995 0.4046 0.089 Uiso 0.55 1 calc PR M 2
H80C H 0.1921 0.3094 0.4020 0.089 Uiso 0.55 1 calc PR M 2
N8A N 1.1339(8) 0.8811(10) 0.4436(6) 0.079(4) Uani 0.45 1 d PU N 3
C75A C 1.0550(7) 0.8915(8) 0.4446(5) 0.060(3) Uani 0.45 1 d PU N 3
C76A C 0.9486(10) 0.8759(16) 0.4311(9) 0.118(6) Uani 0.45 1 d PU N 3
H76D H 0.9344 0.8168 0.4049 0.130 Uiso 0.45 1 calc PR N 3
H76E H 0.9252 0.9296 0.4105 0.130 Uiso 0.45 1 calc PR N 3
H76F H 0.9170 0.8712 0.4690 0.130 Uiso 0.45 1 calc PR N 3
N10A N 0.3253(17) 0.5023(18) 0.3992(12) 0.059(5) Uani 0.45 1 d PU O 3
C79A C 0.2603(15) 0.4801(13) 0.3925(8) 0.071(5) Uani 0.45 1 d PU O 3
C80A C 0.1531(8) 0.4659(11) 0.3815(5) 0.079(4) Uani 0.45 1 d PU O 3
H80D H 0.1373 0.4327 0.3413 0.087 Uiso 0.45 1 calc PR O 3
H80E H 0.1253 0.5280 0.3836 0.087 Uiso 0.45 1 calc PR O 3
H80F H 0.1269 0.4278 0.4124 0.087 Uiso 0.45 1 calc PR O 3
N9 N 0.122(2) 0.0777(17) 0.0707(14) 0.174(7) Uani 0.55 1 d PU P 1
C77 C -0.0309(12) 0.1682(12) 0.0488(9) 0.114(5) Uani 0.55 1 d PU P 1
H77A H -0.0345 0.2147 0.0837 0.126 Uiso 0.55 1 calc PR P 1
H77B H -0.0916 0.1296 0.0419 0.126 Uiso 0.55 1 calc PR P 1
H77C H -0.0186 0.2018 0.0128 0.126 Uiso 0.55 1 calc PR P 1
C78 C 0.0467(6) 0.1066(7) 0.0607(4) 0.124(3) Uani 1 1 d U . .
N9A N 0.092(3) 0.039(2) 0.0474(17) 0.174(7) Uani 0.45 1 d PU P 2
C77A C -0.0215(15) 0.1523(15) 0.0904(11) 0.114(5) Uani 0.45 1 d PU P 2
H77D H 0.0069 0.1839 0.1288 0.126 Uiso 0.45 1 calc PR P 2
H77E H -0.0732 0.1060 0.0985 0.126 Uiso 0.45 1 calc PR P 2
H77F H -0.0474 0.1999 0.0654 0.126 Uiso 0.45 1 calc PR P 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C1 N1 C5 120.4(3) . .
C1 N1 C36 119.8(3) . .
C5 N1 C36 119.6(3) . .
C8 N2 C9 120.8(2) . .
C8 N2 C11 120.2(2) . .
C9 N2 C11 118.8(2) . .
C23 N3 C19 120.7(3) . .
C23 N3 C18 120.1(3) . .
C19 N3 C18 118.9(3) . .
C27 N4 C26 120.4(2) . .
C27 N4 C29 119.7(3) . .
C26 N4 C29 119.6(3) . .
N1 C1 C2 121.3(3) . .
N1 C1 H1 119.4 . .
C2 C1 H1 119.4 . .
C1 C2 C3 119.6(3) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C4 C3 C2 117.6(3) . .
C4 C3 C6 121.4(2) . .
C2 C3 C6 121.0(3) . .
C5 C4 C3 120.5(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
N1 C5 C4 120.6(3) . .
N1 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C7 C6 C10 117.6(2) . .
C7 C6 C3 121.6(2) . .
C10 C6 C3 120.8(2) . .
C8 C7 C6 120.5(3) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
N2 C8 C7 120.4(3) . .
N2 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
N2 C9 C10 120.9(2) . .
N2 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C9 C10 C6 119.7(3) . .
C9 C10 H10 120.1 . .
C6 C10 H10 120.1 . .
N2 C11 C12 108.6(2) . .
N2 C11 H11A 110.0 . .
C12 C11 H11A 110.0 . .
N2 C11 H11B 110.0 . .
C12 C11 H11B 110.0 . .
H11A C11 H11B 108.4 . .
C17 C12 C13 119.7(3) . .
C17 C12 C11 120.0(3) . .
C13 C12 C11 120.1(3) . .
C12 C13 C14 119.8(3) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C15 C14 C13 120.4(3) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C16 C15 C14 119.2(3) . .
C16 C15 C18 120.3(4) . .
C14 C15 C18 120.4(3) . .
C15 C16 C17 120.1(3) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C12 C17 C16 120.4(3) . .
C12 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
N3 C18 C15 107.7(2) . .
N3 C18 H18A 110.2 . .
C15 C18 H18A 110.2 . .
N3 C18 H18B 110.2 . .
C15 C18 H18B 110.2 . .
H18A C18 H18B 108.5 . .
N3 C19 C20 120.6(3) . .
N3 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C19 C20 C21 120.3(3) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C22 C21 C20 117.6(3) . .
C22 C21 C24 121.0(3) . .
C20 C21 C24 121.4(3) . .
C23 C22 C21 120.0(3) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
N3 C23 C22 120.8(3) . .
N3 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C28 C24 C25 117.3(2) . .
C28 C24 C21 121.6(3) . .
C25 C24 C21 121.0(3) . .
C26 C25 C24 120.6(3) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
N4 C26 C25 120.6(3) . .
N4 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
N4 C27 C28 121.0(3) . .
N4 C27 H27 119.5 . .
C28 C27 H27 119.5 . .
C27 C28 C24 120.1(3) . .
C27 C28 H28 120.0 . .
C24 C28 H28 120.0 . .
N4 C29 C30 108.5(2) . .
N4 C29 H29A 110.0 . .
C30 C29 H29A 110.0 . .
N4 C29 H29B 110.0 . .
C30 C29 H29B 110.0 . .
H29A C29 H29B 108.4 . .
C31 C30 C35 119.1(3) . .
C31 C30 C29 121.0(3) . .
C35 C30 C29 119.7(3) . .
C32 C31 C30 120.5(3) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C31 C32 C33 120.4(3) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C34 C33 C32 119.2(3) . .
C34 C33 C36 120.2(3) . .
C32 C33 C36 120.4(3) . .
C33 C34 C35 120.3(3) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C34 C35 C30 120.1(3) . .
C34 C35 H35 120.0 . .
C30 C35 H35 120.0 . .
N1 C36 C33 108.4(2) . .
N1 C36 H36A 110.0 . .
C33 C36 H36A 110.0 . .
N1 C36 H36B 110.0 . .
C33 C36 H36B 110.0 . .
H36A C36 H36B 108.4 . .
C46 O1 C47 116.3(2) . .
C49 O2 C48 111.5(2) . .
C50 O3 C51 115.2(3) . .
C52 O4 C53 113.8(3) . .
C55A O5 C54 97.8(7) . .
C54 O5 C55 120.5(5) . .
C41 O6 C68 116.5(2) . .
C66A O7 C66 63.3(7) . .
C66A O7 C67 116.7(8) . .
C66 O7 C67 117.7(4) . .
C65 O8 C64 109.6(11) . .
C63 O9 C62 112.5(8) . .
C61 O10 C60 113.1(9) . .
C63A O9A C62A 110.1(15) . .
C65A O8A C64A 116.3(19) . .
C61A O10A C60A 107.1(18) . .
C38 C37 C42 119.9(2) . .
C38 C37 C46 122.1(2) . .
C42 C37 C46 118.0(2) . .
C39 C38 C37 119.7(2) . .
C39 C38 H38 120.2 . .
C37 C38 H38 120.2 . .
C38 C39 C40 122.2(3) . .
C38 C39 H39 118.9 . .
C40 C39 H39 118.9 . .
C41 C40 C39 119.2(3) . .
C41 C40 H40 120.4 . .
C39 C40 H40 120.4 . .
O6 C41 C40 124.7(3) . .
O6 C41 C42 114.5(2) . .
C40 C41 C42 120.8(2) . .
C43 C42 C37 120.2(2) . .
C43 C42 C41 121.5(2) . .
C37 C42 C41 118.2(2) . .
C44 C43 C42 119.7(2) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
C43 C44 C45 121.3(3) . .
C43 C44 H44 119.4 . .
C45 C44 H44 119.4 . .
C46 C45 C44 120.0(3) . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
O1 C46 C45 124.7(3) . .
O1 C46 C37 114.5(2) . .
C45 C46 C37 120.7(2) . .
O1 C47 C48 109.7(3) . .
O1 C47 H47A 109.7 . .
C48 C47 H47A 109.7 . .
O1 C47 H47B 109.7 . .
C48 C47 H47B 109.7 . .
H47A C47 H47B 108.2 . .
O2 C48 C47 109.0(2) . .
O2 C48 H48A 109.9 . .
C47 C48 H48A 109.9 . .
O2 C48 H48B 109.9 . .
C47 C48 H48B 109.9 . .
H48A C48 H48B 108.3 . .
O2 C49 C50 107.9(2) . .
O2 C49 H49A 110.1 . .
C50 C49 H49A 110.1 . .
O2 C49 H49B 110.1 . .
C50 C49 H49B 110.1 . .
H49A C49 H49B 108.4 . .
O3 C50 C49 112.6(3) . .
O3 C50 H50A 109.1 . .
C49 C50 H50A 109.1 . .
O3 C50 H50B 109.1 . .
C49 C50 H50B 109.1 . .
H50A C50 H50B 107.8 . .
O3 C51 C52 109.9(3) . .
O3 C51 H51A 109.7 . .
C52 C51 H51A 109.7 . .
O3 C51 H51B 109.7 . .
C52 C51 H51B 109.7 . .
H51A C51 H51B 108.2 . .
O4 C52 C51 107.9(3) . .
O4 C52 H52A 110.1 . .
C51 C52 H52A 110.1 . .
O4 C52 H52B 110.1 . .
C51 C52 H52B 110.1 . .
H52A C52 H52B 108.4 . .
O4 C53 C54 108.4(3) . .
O4 C53 H53A 110.0 . .
C54 C53 H53A 110.0 . .
O4 C53 H53B 110.0 . .
C54 C53 H53B 110.0 . .
H53A C53 H53B 108.4 . .
O5 C54 C53 108.4(3) . .
O5 C54 H54A 110.0 . .
C53 C54 H54A 110.0 . .
O5 C54 H54B 110.0 . .
C53 C54 H54B 110.0 . .
H54A C54 H54B 108.4 . .
C56 C55 O5 113.8(8) . .
C56 C55 H55A 108.8 . .
O5 C55 H55A 108.8 . .
C56 C55 H55B 108.8 . .
O5 C55 H55B 108.8 . .
H55A C55 H55B 107.7 . .
C57 C56 C55 175.6(10) . .
C56 C57 C58 174.5(8) . .
C59 C58 C57 177.6(8) . .
C58 C59 C60 176.5(8) . .
O10 C60 C59 113.8(6) . .
O10 C60 H60A 108.8 . .
C59 C60 H60A 108.8 . .
O10 C60 H60B 108.8 . .
C59 C60 H60B 108.8 . .
H60A C60 H60B 107.7 . .
O10 C61 C62 98.1(14) . .
O10 C61 H61A 112.1 . .
C62 C61 H61A 112.1 . .
O10 C61 H61B 112.1 . .
C62 C61 H61B 112.1 . .
H61A C61 H61B 109.8 . .
O9 C62 C61 110.6(8) . .
O9 C62 H62A 109.5 . .
C61 C62 H62A 109.5 . .
O9 C62 H62B 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 108.1 . .
O9 C63 C64 107.5(9) . .
O9 C63 H63A 110.2 . .
C64 C63 H63A 110.2 . .
O9 C63 H63B 110.2 . .
C64 C63 H63B 110.2 . .
H63A C63 H63B 108.5 . .
O8 C64 C63 109.9(14) . .
O8 C64 H64A 109.7 . .
C63 C64 H64A 109.7 . .
O8 C64 H64B 109.7 . .
C63 C64 H64B 109.7 . .
H64A C64 H64B 108.2 . .
O8 C65 C66 108.8(10) . .
O8 C65 H65A 109.9 . .
C66 C65 H65A 109.9 . .
O8 C65 H65B 109.9 . .
C66 C65 H65B 109.9 . .
H65A C65 H65B 108.3 . .
O7 C66 C65 112.5(6) . .
O7 C66 H66A 109.1 . .
C65 C66 H66A 109.1 . .
O7 C66 H66B 109.1 . .
C65 C66 H66B 109.1 . .
H66A C66 H66B 107.8 . .
O5 C55A C56A 96.4(12) . .
O5 C55A H55C 112.5 . .
C56A C55A H55C 112.5 . .
O5 C55A H55D 112.5 . .
C56A C55A H55D 112.5 . .
H55C C55A H55D 110.0 . .
C57A C56A C55A 178(2) . .
C56A C57A C58A 174(2) . .
C59A C58A C57A 177(2) . .
C58A C59A C60A 172.3(18) . .
O10A C60A C59A 111.3(12) . .
O10A C60A H60C 109.4 . .
C59A C60A H60C 109.4 . .
O10A C60A H60D 109.4 . .
C59A C60A H60D 109.4 . .
H60C C60A H60D 108.0 . .
C62A C61A O10A 106(2) . .
C62A C61A H61C 110.6 . .
O10A C61A H61C 110.6 . .
C62A C61A H61D 110.6 . .
O10A C61A H61D 110.6 . .
H61C C61A H61D 108.7 . .
C61A C62A O9A 126.2(18) . .
C61A C62A H62C 105.8 . .
O9A C62A H62C 105.8 . .
C61A C62A H62D 105.8 . .
O9A C62A H62D 105.8 . .
H62C C62A H62D 106.2 . .
C64A C63A O9A 115(2) . .
C64A C63A H63C 108.5 . .
O9A C63A H63C 108.5 . .
C64A C63A H63D 108.5 . .
O9A C63A H63D 108.5 . .
H63C C63A H63D 107.5 . .
C63A C64A O8A 115(2) . .
C63A C64A H64C 108.6 . .
O8A C64A H64C 108.6 . .
C63A C64A H64D 108.6 . .
O8A C64A H64D 108.6 . .
H64C C64A H64D 107.6 . .
C66A C65A O8A 116.7(17) . .
C66A C65A H65C 108.1 . .
O8A C65A H65C 108.1 . .
C66A C65A H65D 108.1 . .
O8A C65A H65D 108.1 . .
H65C C65A H65D 107.3 . .
O7 C66A C65A 106.9(16) . .
O7 C66A H66C 110.3 . .
C65A C66A H66C 110.3 . .
O7 C66A H66D 110.3 . .
C65A C66A H66D 110.3 . .
H66C C66A H66D 108.6 . .
O7 C67 C68 111.9(3) . .
O7 C67 H67A 109.2 . .
C68 C67 H67A 109.2 . .
O7 C67 H67B 109.2 . .
C68 C67 H67B 109.2 . .
H67A C67 H67B 107.9 . .
O6 C68 C67 108.1(3) . .
O6 C68 H68A 110.1 . .
C67 C68 H68A 110.1 . .
O6 C68 H68B 110.1 . .
C67 C68 H68B 110.1 . .
H68A C68 H68B 108.4 . .
F4 P1 F2 91.16(15) . .
F4 P1 F6 91.25(17) . .
F2 P1 F6 90.87(14) . .
F4 P1 F3 178.37(18) . .
F2 P1 F3 89.80(14) . .
F6 P1 F3 90.06(15) . .
F4 P1 F1 88.45(15) . .
F2 P1 F1 179.54(16) . .
F6 P1 F1 89.38(12) . .
F3 P1 F1 90.58(15) . .
F4 P1 F5 89.76(17) . .
F2 P1 F5 90.31(14) . .
F6 P1 F5 178.43(15) . .
F3 P1 F5 88.91(15) . .
F1 P1 F5 89.45(13) . .
F12 P2 F11 170.7(6) . .
F12 P2 F7 90.0(7) . .
F11 P2 F7 83.1(3) . .
F12 P2 F9 81.4(7) . .
F11 P2 F9 91.9(2) . .
F7 P2 F9 86.2(4) . .
F12 P2 F8 98.2(7) . .
F11 P2 F8 87.79(17) . .
F7 P2 F8 168.5(4) . .
F9 P2 F8 86.95(16) . .
F12 P2 F10 99.0(7) . .
F11 P2 F10 88.06(19) . .
F7 P2 F10 97.5(4) . .
F9 P2 F10 176.23(19) . .
F8 P2 F10 89.29(16) . .
F12 P2 F7A 67.9(8) . .
F11 P2 F7A 107.3(4) . .
F9 P2 F7A 100.5(7) . .
F8 P2 F7A 162.7(5) . .
F10 P2 F7A 83.1(7) . .
F11 P2 F12A 170.1(5) . .
F7 P2 F12A 104.9(6) . .
F9 P2 F12A 94.4(5) . .
F8 P2 F12A 84.9(5) . .
F10 P2 F12A 85.2(5) . .
F7A P2 F12A 79.0(6) . .
N5 C69 C70 178.5(7) . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
N6 C71 C72 178.7(5) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
N7 C73 C74 177.6(4) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
F16 P3 F15A 160.9(6) . .
F16 P3 F14 94.9(4) . .
F15A P3 F14 86.6(5) . .
F16 P3 F13A 75.8(5) . .
F15A P3 F13A 96.9(5) . .
F14 P3 F13A 160.8(5) . .
F16 P3 F17A 70.4(5) . .
F15A P3 F17A 94.2(4) . .
F13A P3 F17A 100.4(5) . .
F16 P3 F18 94.6(4) . .
F15A P3 F18 103.9(6) . .
F14 P3 F18 100.6(5) . .
F13A P3 F18 96.9(5) . .
F17A P3 F18 153.2(5) . .
F16 P3 F18A 102.7(7) . .
F15A P3 F18A 95.0(5) . .
F14 P3 F18A 106.8(8) . .
F13A P3 F18A 91.8(8) . .
F17A P3 F18A 163.8(8) . .
F16 P3 F15 172.3(4) . .
F14 P3 F15 88.3(4) . .
F13A P3 F15 99.1(5) . .
F17A P3 F15 105.4(5) . .
F18 P3 F15 91.7(4) . .
F18A P3 F15 83.0(7) . .
F16 P3 F13 93.2(3) . .
F15A P3 F13 82.7(5) . .
F14 P3 F13 167.6(4) . .
F17A P3 F13 114.0(4) . .
F18 P3 F13 88.1(5) . .
F18A P3 F13 80.4(8) . .
F15 P3 F13 82.5(3) . .
F16 P3 F14A 100.5(4) . .
F15A P3 F14A 87.5(4) . .
F13A P3 F14A 175.3(4) . .
F17A P3 F14A 80.8(3) . .
F18 P3 F14A 80.4(4) . .
F18A P3 F14A 86.2(8) . .
F15 P3 F14A 84.9(4) . .
F13 P3 F14A 162.7(4) . .
F16 P3 F17 85.7(4) . .
F15A P3 F17 75.5(5) . .
F14 P3 F17 84.4(4) . .
F13A P3 F17 78.3(4) . .
F18 P3 F17 175.0(5) . .
F18A P3 F17 165.1(8) . .
F15 P3 F17 87.7(4) . .
F13 P3 F17 86.9(4) . .
F14A P3 F17 104.5(3) . .
F15A P3 F16A 173.7(5) . .
F14 P3 F16A 87.5(5) . .
F13A P3 F16A 89.4(4) . .
F17A P3 F16A 84.9(4) . .
F18 P3 F16A 75.0(6) . .
F18A P3 F16A 84.5(5) . .
F15 P3 F16A 165.1(6) . .
F13 P3 F16A 103.4(4) . .
F14A P3 F16A 86.1(4) . .
F17 P3 F16A 106.1(5) . .
F22 P4 F23 88.3(4) . .
F22 P4 F21 178.7(5) . .
F23 P4 F21 93.0(4) . .
F22 P4 F24 92.4(4) . .
F23 P4 F24 179.3(4) . .
F21 P4 F24 86.3(4) . .
F22 P4 F20 92.0(4) . .
F23 P4 F20 91.4(4) . .
F21 P4 F20 88.0(4) . .
F24 P4 F20 88.5(4) . .
F22 P4 F19 90.7(5) . .
F23 P4 F19 88.6(5) . .
F21 P4 F19 89.3(5) . .
F24 P4 F19 91.6(5) . .
F20 P4 F19 177.3(5) . .
F22 P4 F20 160.0(4) . 2_766
F23 P4 F20 108.0(4) . 2_766
F24 P4 F20 71.3(4) . 2_766
F20 P4 F20 76.4(4) . 2_766
F19 P4 F20 101.0(4) . 2_766
F22 P4 F21 100.6(4) . 2_766
F23 P4 F21 105.9(4) . 2_766
F21 P4 F21 79.1(4) . 2_766
F24 P4 F21 73.8(4) . 2_766
F19 P4 F21 161.7(3) . 2_766
F20 P4 F21 64.3(2) 2_766 2_766
F21 F20 P4 124.5(12) 2_766 .
P4 F20 P4 103.6(4) . 2_766
F20 F21 P4 117.7(13) 2_766 .
P4 F21 P4 100.9(4) . 2_766
N8 C75 C76 178.5(10) . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
F19A P5A F22A 89.2(6) 2_766 2_766
F19A P5A F23A 88.7(5) 2_766 .
F22A P5A F23A 87.8(4) 2_766 .
F19A P5A F24A 91.2(5) 2_766 .
F22A P5A F24A 91.7(4) 2_766 .
F23A P5A F24A 179.5(4) . .
F19A P5A F20A 179.1(6) 2_766 .
F22A P5A F20A 91.2(5) 2_766 .
F23A P5A F20A 90.5(4) . .
F24A P5A F20A 89.6(4) . .
F19A P5A F21A 89.8(6) 2_766 .
F22A P5A F21A 178.7(5) 2_766 .
F23A P5A F21A 91.2(4) . .
F24A P5A F21A 89.2(4) . .
F20A P5A F21A 89.8(4) . .
N10 C79 C80 172.2(15) . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
N8A C75A C76A 160.5(16) . .
C75A C76A H76D 109.5 . .
C75A C76A H76E 109.5 . .
H76D C76A H76E 109.5 . .
C75A C76A H76F 109.5 . .
H76D C76A H76F 109.5 . .
H76E C76A H76F 109.5 . .
N10A C79A C80A 168(2) . .
C79A C80A H80D 109.5 . .
C79A C80A H80E 109.5 . .
H80D C80A H80E 109.5 . .
C79A C80A H80F 109.5 . .
H80D C80A H80F 109.5 . .
H80E C80A H80F 109.5 . .
C78 C77 H77A 109.5 . .
C78 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C78 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N9 C78 C77A 139.6(18) . .
N9A C78 C77A 154(2) . .
N9 C78 C77 163.7(16) . .
N9A C78 C77 152(2) . .
C78 C77A H77D 109.5 . .
C78 C77A H77E 109.5 . .
H77D C77A H77E 109.5 . .
C78 C77A H77F 109.5 . .
H77D C77A H77F 109.5 . .
H77E C77A H77F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.339(4) .
N1 C5 1.342(4) .
N1 C36 1.499(4) .
N2 C8 1.343(4) .
N2 C9 1.344(4) .
N2 C11 1.504(3) .
N3 C23 1.340(5) .
N3 C19 1.344(5) .
N3 C18 1.506(4) .
N4 C27 1.336(4) .
N4 C26 1.345(4) .
N4 C29 1.504(3) .
C1 C2 1.378(4) .
C1 H1 0.9500 .
C2 C3 1.398(4) .
C2 H2 0.9500 .
C3 C4 1.385(4) .
C3 C6 1.489(4) .
C4 C5 1.377(4) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.389(4) .
C6 C10 1.406(4) .
C7 C8 1.381(4) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.380(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.514(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C17 1.382(5) .
C12 C13 1.394(4) .
C13 C14 1.396(4) .
C13 H13 0.9500 .
C14 C15 1.393(5) .
C14 H14 0.9500 .
C15 C16 1.392(5) .
C15 C18 1.514(4) .
C16 C17 1.395(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.377(4) .
C19 H19 0.9500 .
C20 C21 1.397(4) .
C20 H20 0.9500 .
C21 C22 1.391(4) .
C21 C24 1.492(4) .
C22 C23 1.384(4) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C28 1.389(4) .
C24 C25 1.392(4) .
C25 C26 1.378(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.386(4) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.505(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.385(4) .
C30 C35 1.398(4) .
C31 C32 1.383(4) .
C31 H31 0.9500 .
C32 C33 1.389(4) .
C32 H32 0.9500 .
C33 C34 1.388(4) .
C33 C36 1.507(4) .
C34 C35 1.389(4) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
O1 C46 1.366(3) .
O1 C47 1.445(4) .
O2 C49 1.430(4) .
O2 C48 1.436(4) .
O3 C50 1.410(5) .
O3 C51 1.412(5) .
O4 C52 1.418(5) .
O4 C53 1.429(4) .
O5 C55A 1.403(13) .
O5 C54 1.423(6) .
O5 C55 1.453(9) .
O6 C41 1.363(3) .
O6 C68 1.450(4) .
O7 C66A 1.326(10) .
O7 C66 1.405(7) .
O7 C67 1.419(6) .
O8 C65 1.411(11) .
O8 C64 1.429(12) .
O9 C63 1.382(10) .
O9 C62 1.422(9) .
O10 C61 1.401(14) .
O10 C60 1.408(7) .
O9A C63A 1.406(14) .
O9A C62A 1.406(15) .
O8A C65A 1.421(17) .
O8A C64A 1.421(17) .
O10A C61A 1.410(17) .
O10A C60A 1.424(13) .
C37 C38 1.418(4) .
C37 C42 1.424(3) .
C37 C46 1.432(4) .
C38 C39 1.359(4) .
C38 H38 0.9500 .
C39 C40 1.413(4) .
C39 H39 0.9500 .
C40 C41 1.380(4) .
C40 H40 0.9500 .
C41 C42 1.433(4) .
C42 C43 1.419(4) .
C43 C44 1.364(4) .
C43 H43 0.9500 .
C44 C45 1.416(4) .
C44 H44 0.9500 .
C45 C46 1.372(4) .
C45 H45 0.9500 .
C47 C48 1.493(4) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.504(4) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.489(5) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.487(6) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.432(13) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.193(15) .
C57 C58 1.384(12) .
C58 C59 1.201(12) .
C59 C60 1.476(10) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.54(2) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.51(2) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.526(16) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C55A C56A 1.405(16) .
C55A H55C 0.9900 .
C55A H55D 0.9900 .
C56A C57A 1.15(2) .
C57A C58A 1.396(17) .
C58A C59A 1.168(19) .
C59A C60A 1.445(16) .
C60A H60C 0.9900 .
C60A H60D 0.9900 .
C61A C62A 1.37(3) .
C61A H61C 0.9900 .
C61A H61D 0.9900 .
C62A H62C 0.9900 .
C62A H62D 0.9900 .
C63A C64A 1.38(3) .
C63A H63C 0.9900 .
C63A H63D 0.9900 .
C64A H64C 0.9900 .
C64A H64D 0.9900 .
C65A C66A 1.37(2) .
C65A H65C 0.9900 .
C65A H65D 0.9900 .
C66A H66C 0.9900 .
C66A H66D 0.9900 .
C67 C68 1.497(5) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
P1 F4 1.584(3) .
P1 F2 1.585(2) .
P1 F6 1.592(3) .
P1 F3 1.596(3) .
P1 F1 1.599(2) .
P1 F5 1.610(3) .
P2 F12 1.448(17) .
P2 F11 1.584(3) .
P2 F7 1.590(8) .
P2 F9 1.592(3) .
P2 F8 1.593(3) .
P2 F10 1.595(3) .
P2 F7A 1.623(13) .
P2 F12A 1.715(14) .
N5 C69 1.095(5) .
C69 C70 1.464(6) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
N6 C71 1.132(5) .
C71 C72 1.434(6) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
N7 C73 1.135(5) .
C73 C74 1.465(6) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
P3 F16 1.448(6) .
P3 F15A 1.462(7) .
P3 F14 1.478(8) .
P3 F13A 1.514(8) .
P3 F17A 1.545(7) .
P3 F18 1.572(6) .
P3 F18A 1.573(11) .
P3 F15 1.589(8) .
P3 F13 1.613(6) .
P3 F14A 1.621(5) .
P3 F17 1.627(5) .
P3 F16A 1.633(8) .
P4 F22 1.517(7) .
P4 F23 1.522(7) .
P4 F21 1.564(8) .
P4 F24 1.585(7) .
P4 F20 1.598(8) .
P4 F19 1.646(9) .
P4 F20 2.018(9) 2_766
P4 F21 2.109(8) 2_766
F20 F21 0.741(7) 2_766
F20 P4 2.018(9) 2_766
F21 F20 0.741(7) 2_766
F21 P4 2.109(8) 2_766
N8 C75 1.125(10) .
C75 C76 1.448(13) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
P5A F19A 1.570(12) 2_766
P5A F22A 1.572(7) 2_766
P5A F23A 1.573(7) .
P5A F24A 1.594(7) .
P5A F20A 1.600(7) .
P5A F21A 1.601(7) .
F19A P5A 1.570(12) 2_766
F22A P5A 1.572(7) 2_766
N10 C79 1.20(2) .
C79 C80 1.433(16) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
N8A C75A 1.126(15) .
C75A C76A 1.502(18) .
C76A H76D 0.9800 .
C76A H76E 0.9800 .
C76A H76F 0.9800 .
N10A C79A 0.94(3) .
C79A C80A 1.51(2) .
C80A H80D 0.9800 .
C80A H80E 0.9800 .
C80A H80F 0.9800 .
N9 C78 1.17(3) .
C77 C78 1.460(16) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 N9A 1.21(3) .
C78 C77A 1.36(2) .
C77A H77D 0.9800 .
C77A H77E 0.9800 .
C77A H77F 0.9800 .
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
C5 N1 C1 C2 1.5(4) . .
C36 N1 C1 C2 -172.9(3) . .
N1 C1 C2 C3 0.6(4) . .
C1 C2 C3 C4 -2.5(4) . .
C1 C2 C3 C6 175.0(3) . .
C2 C3 C4 C5 2.4(4) . .
C6 C3 C4 C5 -175.1(3) . .
C1 N1 C5 C4 -1.6(4) . .
C36 N1 C5 C4 172.8(3) . .
C3 C4 C5 N1 -0.4(5) . .
C4 C3 C6 C7 -176.1(3) . .
C2 C3 C6 C7 6.4(4) . .
C4 C3 C6 C10 6.7(4) . .
C2 C3 C6 C10 -170.7(3) . .
C10 C6 C7 C8 1.8(4) . .
C3 C6 C7 C8 -175.5(3) . .
C9 N2 C8 C7 -1.6(4) . .
C11 N2 C8 C7 173.4(3) . .
C6 C7 C8 N2 0.0(4) . .
C8 N2 C9 C10 1.2(4) . .
C11 N2 C9 C10 -173.8(2) . .
N2 C9 C10 C6 0.7(4) . .
C7 C6 C10 C9 -2.1(4) . .
C3 C6 C10 C9 175.2(2) . .
C8 N2 C11 C12 -93.2(3) . .
C9 N2 C11 C12 81.9(3) . .
N2 C11 C12 C17 86.8(3) . .
N2 C11 C12 C13 -87.7(3) . .
C17 C12 C13 C14 -4.0(4) . .
C11 C12 C13 C14 170.5(2) . .
C12 C13 C14 C15 -0.8(4) . .
C13 C14 C15 C16 5.4(4) . .
C13 C14 C15 C18 -169.9(3) . .
C14 C15 C16 C17 -5.2(4) . .
C18 C15 C16 C17 170.2(3) . .
C13 C12 C17 C16 4.2(4) . .
C11 C12 C17 C16 -170.3(2) . .
C15 C16 C17 C12 0.4(4) . .
C23 N3 C18 C15 90.2(4) . .
C19 N3 C18 C15 -84.5(4) . .
C16 C15 C18 N3 -86.4(4) . .
C14 C15 C18 N3 88.9(4) . .
C23 N3 C19 C20 -1.3(4) . .
C18 N3 C19 C20 173.4(3) . .
N3 C19 C20 C21 -0.6(4) . .
C19 C20 C21 C22 1.9(4) . .
C19 C20 C21 C24 -175.5(3) . .
C20 C21 C22 C23 -1.5(4) . .
C24 C21 C22 C23 175.9(3) . .
C19 N3 C23 C22 1.8(5) . .
C18 N3 C23 C22 -172.9(3) . .
C21 C22 C23 N3 -0.3(5) . .
C22 C21 C24 C28 173.7(3) . .
C20 C21 C24 C28 -9.0(4) . .
C22 C21 C24 C25 -8.8(4) . .
C20 C21 C24 C25 168.6(3) . .
C28 C24 C25 C26 2.5(4) . .
C21 C24 C25 C26 -175.1(3) . .
C27 N4 C26 C25 -0.7(4) . .
C29 N4 C26 C25 173.4(3) . .
C24 C25 C26 N4 -1.2(4) . .
C26 N4 C27 C28 1.0(4) . .
C29 N4 C27 C28 -173.0(2) . .
N4 C27 C28 C24 0.5(4) . .
C25 C24 C28 C27 -2.2(4) . .
C21 C24 C28 C27 175.4(2) . .
C27 N4 C29 C30 91.9(3) . .
C26 N4 C29 C30 -82.2(3) . .
N4 C29 C30 C31 -86.8(3) . .
N4 C29 C30 C35 88.3(3) . .
C35 C30 C31 C32 -4.2(4) . .
C29 C30 C31 C32 170.9(2) . .
C30 C31 C32 C33 -1.5(4) . .
C31 C32 C33 C34 5.7(4) . .
C31 C32 C33 C36 -169.8(3) . .
C32 C33 C34 C35 -4.2(4) . .
C36 C33 C34 C35 171.3(3) . .
C33 C34 C35 C30 -1.5(4) . .
C31 C30 C35 C34 5.7(4) . .
C29 C30 C35 C34 -169.5(2) . .
C1 N1 C36 C33 85.0(3) . .
C5 N1 C36 C33 -89.4(3) . .
C34 C33 C36 N1 -86.9(3) . .
C32 C33 C36 N1 88.5(3) . .
C42 C37 C38 C39 -0.4(4) . .
C46 C37 C38 C39 179.3(3) . .
C37 C38 C39 C40 1.2(4) . .
C38 C39 C40 C41 -0.7(4) . .
C68 O6 C41 C40 1.2(4) . .
C68 O6 C41 C42 -178.9(3) . .
C39 C40 C41 O6 179.2(3) . .
C39 C40 C41 C42 -0.6(4) . .
C38 C37 C42 C43 178.9(2) . .
C46 C37 C42 C43 -0.8(4) . .
C38 C37 C42 C41 -0.8(4) . .
C46 C37 C42 C41 179.4(2) . .
O6 C41 C42 C43 1.7(4) . .
C40 C41 C42 C43 -178.4(3) . .
O6 C41 C42 C37 -178.5(2) . .
C40 C41 C42 C37 1.4(4) . .
C37 C42 C43 C44 -1.8(4) . .
C41 C42 C43 C44 178.0(2) . .
C42 C43 C44 C45 1.8(4) . .
C43 C44 C45 C46 0.9(4) . .
C47 O1 C46 C45 -4.8(4) . .
C47 O1 C46 C37 175.0(2) . .
C44 C45 C46 O1 176.2(2) . .
C44 C45 C46 C37 -3.6(4) . .
C38 C37 C46 O1 4.0(4) . .
C42 C37 C46 O1 -176.3(2) . .
C38 C37 C46 C45 -176.2(2) . .
C42 C37 C46 C45 3.5(4) . .
C46 O1 C47 C48 -169.1(2) . .
C49 O2 C48 C47 156.0(3) . .
O1 C47 C48 O2 72.0(3) . .
C48 O2 C49 C50 177.8(3) . .
C51 O3 C50 C49 -89.8(4) . .
O2 C49 C50 O3 -67.6(4) . .
C50 O3 C51 C52 -122.6(4) . .
C53 O4 C52 C51 167.7(4) . .
O3 C51 C52 O4 -62.6(5) . .
C52 O4 C53 C54 -166.3(4) . .
C55A O5 C54 C53 159.2(8) . .
C55 O5 C54 C53 159.1(5) . .
O4 C53 C54 O5 66.4(4) . .
C55A O5 C55 C56 -174(3) . .
C54 O5 C55 C56 -173.9(6) . .
C61 O10 C60 C59 -78.9(9) . .
C60 O10 C61 C62 -167.8(7) . .
C63 O9 C62 C61 -66.8(12) . .
O10 C61 C62 O9 -88.6(11) . .
C62 O9 C63 C64 -157.4(10) . .
C65 O8 C64 C63 -175.4(10) . .
O9 C63 C64 O8 -68.7(15) . .
C64 O8 C65 C66 -179.9(10) . .
C66A O7 C66 C65 55.8(10) . .
C67 O7 C66 C65 163.6(7) . .
O8 C65 C66 O7 69.4(10) . .
C54 O5 C55A C56A -173.0(11) . .
C55 O5 C55A C56A 6.6(19) . .
C61A O10A C60A C59A -158(2) . .
C60A O10A C61A C62A 144(2) . .
O10A C61A C62A O9A -6(4) . .
C63A O9A C62A C61A -165(3) . .
C62A O9A C63A C64A 176.6(18) . .
O9A C63A C64A O8A 71(3) . .
C65A O8A C64A C63A 168(2) . .
C64A O8A C65A C66A 177(2) . .
C66 O7 C66A C65A -41.9(13) . .
C67 O7 C66A C65A -151.1(13) . .
O8A C65A C66A O7 -61(3) . .
C66A O7 C67 C68 158.8(7) . .
C66 O7 C67 C68 86.5(5) . .
C41 O6 C68 C67 -178.6(3) . .
O7 C67 C68 O6 73.7(4) . .
F22 P4 F20 F21 -121.4(17) . 2_766
F23 P4 F20 F21 150.3(17) . 2_766
F21 P4 F20 F21 57.3(18) . 2_766
F24 P4 F20 F21 -29.0(17) . 2_766
F20 P4 F20 F21 42.1(14) 2_766 2_766
F22 P4 F20 P4 -163.5(5) . 2_766
F23 P4 F20 P4 108.2(4) . 2_766
F21 P4 F20 P4 15.2(5) . 2_766
F24 P4 F20 P4 -71.1(4) . 2_766
F20 P4 F20 P4 0.0 2_766 2_766
F21 P4 F20 P4 -42.1(14) 2_766 2_766
F23 P4 F21 F20 -142.8(14) . 2_766
F24 P4 F21 F20 37.0(14) . 2_766
F20 P4 F21 F20 -51.6(15) . 2_766
F19 P4 F21 F20 128.7(14) . 2_766
F21 P4 F21 F20 -37.2(12) 2_766 2_766
F23 P4 F21 P4 -105.6(4) . 2_766
F24 P4 F21 P4 74.2(4) . 2_766
F20 P4 F21 P4 -14.4(4) . 2_766
F19 P4 F21 P4 165.9(5) . 2_766
F20 P4 F21 P4 37.2(12) 2_766 2_766
F21 P4 F21 P4 0.0 2_766 2_766
