#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:56:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180161 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105755.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_7105755
loop_
_publ_author_name
'Soji Shimizu'
'Shota Nakano'
'Takahisa Hosoya'
'Nagao Kobayashi'
_publ_section_title
;
 Pyrene-Fused Subphthalocyanine
;
_journal_name_full               Chem.Commun.
_journal_page_first              316
_journal_paper_doi               10.1039/c0cc01877e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C30, (C50 H27 B F8 N8 O)'
_chemical_formula_sum            'C80 H27 B F8 N8 O'
_chemical_formula_weight         1278.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8540(18)
_cell_length_b                   14.8124(16)
_cell_length_c                   24.597(3)
_cell_measurement_reflns_used    7110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.35
_cell_volume                     6060.4(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir 2004'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66471
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_correction_T_min  0.8466
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       prism
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1701
_refine_ls_number_reflns         13851
_refine_ls_number_restraints     2877
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1328P)²+10.9931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2390
_refine_ls_wR_factor_ref         0.2548
_reflns_number_gt                10307
_reflns_number_total             13851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC01877E.TXT
_cod_data_source_block           test
_cod_original_cell_volume        6060.5(11)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7105755
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.45676(14) 0.28081(18) 0.39035(10) 0.0232(5) Uani 1 1 d . . .
C1 C 0.49461(17) 0.3501(2) 0.36860(12) 0.0235(6) Uani 1 1 d . . .
C2 C 0.56973(17) 0.3643(2) 0.40588(12) 0.0230(6) Uani 1 1 d . . .
C3 C 0.63546(19) 0.4191(2) 0.40297(12) 0.0265(6) Uani 1 1 d . . .
F1 F 0.63369(12) 0.48301(14) 0.36455(8) 0.0350(5) Uani 1 1 d . . .
C4 C 0.70558(19) 0.4058(2) 0.43979(14) 0.0317(7) Uani 1 1 d . . .
F2 F 0.77078(12) 0.45490(16) 0.43552(9) 0.0429(5) Uani 1 1 d . . .
C5 C 0.7100(2) 0.3404(3) 0.48051(14) 0.0337(7) Uani 1 1 d . . .
F3 F 0.77847(13) 0.32987(17) 0.51584(10) 0.0506(6) Uani 1 1 d . . .
C6 C 0.64539(19) 0.2853(2) 0.48406(13) 0.0283(6) Uani 1 1 d . . .
F4 F 0.65173(12) 0.22192(15) 0.52343(8) 0.0383(5) Uani 1 1 d . . .
C7 C 0.57591(18) 0.2957(2) 0.44620(12) 0.0242(6) Uani 1 1 d . . .
C8 C 0.50629(18) 0.2380(2) 0.43196(12) 0.0251(6) Uani 1 1 d . . .
N2 N 0.50068(15) 0.15023(19) 0.44362(10) 0.0258(5) Uani 1 1 d . . .
N3 N 0.39424(15) 0.13925(18) 0.36698(10) 0.0245(5) Uani 1 1 d . . .
C9 C 0.44849(18) 0.1017(2) 0.40801(12) 0.0256(6) Uani 1 1 d . . .
C10 C 0.44994(18) 0.0067(2) 0.39612(13) 0.0278(7) Uani 1 1 d . . .
C11 C 0.4961(2) -0.0633(2) 0.42171(14) 0.0319(7) Uani 1 1 d . . .
F5 F 0.54993(12) -0.05065(14) 0.46733(8) 0.0353(5) Uani 1 1 d . . .
C12 C 0.4894(2) -0.1475(3) 0.39719(16) 0.0384(8) Uani 1 1 d . . .
F6 F 0.53315(16) -0.21658(15) 0.42148(11) 0.0529(6) Uani 1 1 d . . .
C13 C 0.4397(2) -0.1619(2) 0.34745(17) 0.0388(8) Uani 1 1 d . . .
F7 F 0.43631(17) -0.24398(16) 0.32488(11) 0.0570(7) Uani 1 1 d . . .
C14 C 0.3963(2) -0.0920(2) 0.32019(15) 0.0333(7) Uani 1 1 d . . .
F8 F 0.35131(13) -0.10703(14) 0.27070(9) 0.0416(5) Uani 1 1 d . . .
C15 C 0.40072(18) -0.0074(2) 0.34429(13) 0.0275(6) Uani 1 1 d . . .
C16 C 0.37191(17) 0.0804(2) 0.32410(13) 0.0250(6) Uani 1 1 d . . .
N4 N 0.35026(14) 0.10683(18) 0.27158(10) 0.0240(5) Uani 1 1 d . . .
N5 N 0.38188(14) 0.25725(17) 0.30114(10) 0.0227(5) Uani 1 1 d . . .
C17 C 0.36131(16) 0.1938(2) 0.26048(12) 0.0229(6) Uani 1 1 d . . .
C18 C 0.37797(16) 0.2347(2) 0.21003(12) 0.0217(6) Uani 1 1 d . . .
C19 C 0.37683(16) 0.1952(2) 0.15644(12) 0.0219(6) Uani 1 1 d . . .
C20 C 0.34537(17) 0.1097(2) 0.14201(12) 0.0240(6) Uani 1 1 d . . .
H20 H 0.3203 0.0768 0.1678 0.029 Uiso 1 1 calc R . .
C21 C 0.34974(18) 0.0711(2) 0.09085(13) 0.0261(6) Uani 1 1 d . . .
C22 C 0.38442(18) 0.1214(2) 0.05294(13) 0.0265(6) Uani 1 1 d . . .
H22 H 0.3856 0.0972 0.0173 0.032 Uiso 1 1 calc R . .
C23 C 0.41768(17) 0.2070(2) 0.06621(12) 0.0239(6) Uani 1 1 d . . .
C24 C 0.45671(17) 0.2575(2) 0.02811(12) 0.0238(6) Uani 1 1 d . . .
C25 C 0.49543(17) 0.3376(2) 0.04283(12) 0.0241(6) Uani 1 1 d . . .
C26 C 0.49630(17) 0.3758(2) 0.09685(12) 0.0233(6) Uani 1 1 d . . .
C27 C 0.53823(18) 0.4556(2) 0.11315(12) 0.0251(6) Uani 1 1 d . . .
H27 H 0.5678 0.4845 0.0883 0.030 Uiso 1 1 calc R . .
C28 C 0.53741(19) 0.4935(2) 0.16492(13) 0.0264(6) Uani 1 1 d . . .
C29 C 0.49360(18) 0.4500(2) 0.20040(12) 0.0257(6) Uani 1 1 d . . .
H29 H 0.4911 0.4762 0.2353 0.031 Uiso 1 1 calc R . .
C30 C 0.45310(16) 0.3688(2) 0.18640(12) 0.0213(6) Uani 1 1 d . . .
C31 C 0.41485(17) 0.3178(2) 0.22413(12) 0.0224(6) Uani 1 1 d . . .
C32 C 0.41513(16) 0.2454(2) 0.11857(12) 0.0216(6) Uani 1 1 d . . .
C33 C 0.45350(16) 0.3306(2) 0.13342(12) 0.0213(6) Uani 1 1 d . . .
C34 C 0.42183(17) 0.3276(2) 0.28302(12) 0.0217(6) Uani 1 1 d . . .
N6 N 0.47434(14) 0.37894(17) 0.31693(10) 0.0224(5) Uani 1 1 d . . .
C35 C 0.3152(2) -0.0226(2) 0.07463(15) 0.0335(7) Uani 1 1 d . . .
C36 C 0.3715(3) -0.0757(3) 0.04343(19) 0.0475(10) Uani 1 1 d . . .
H36 H 0.4236 -0.0838 0.0672 0.071 Uiso 1 1 calc R . .
H36A H 0.3791 -0.0423 0.0102 0.071 Uiso 1 1 calc R . .
H36B H 0.3480 -0.1349 0.0329 0.071 Uiso 1 1 calc R . .
C37 C 0.3009(3) -0.0776(3) 0.12442(17) 0.0449(9) Uani 1 1 d . . .
H37 H 0.2631 -0.0455 0.1439 0.067 Uiso 1 1 calc R . .
H37A H 0.3520 -0.0861 0.1492 0.067 Uiso 1 1 calc R . .
H37B H 0.2785 -0.1366 0.1122 0.067 Uiso 1 1 calc R . .
C38 C 0.2343(2) -0.0089(3) 0.03608(17) 0.0433(9) Uani 1 1 d . . .
H38 H 0.2125 -0.0677 0.0229 0.065 Uiso 1 1 calc R . .
H38A H 0.2428 0.0283 0.0046 0.065 Uiso 1 1 calc R . .
H38B H 0.1963 0.0214 0.0563 0.065 Uiso 1 1 calc R . .
C39 C 0.45455(19) 0.2227(2) -0.02652(13) 0.0275(6) Uani 1 1 d . . .
N7 N 0.45105(19) 0.1936(2) -0.07036(12) 0.0364(7) Uani 1 1 d . . .
C40 C 0.53559(17) 0.3844(2) 0.00396(12) 0.0255(6) Uani 1 1 d . . .
N8 N 0.56724(17) 0.4229(2) -0.02636(12) 0.0335(6) Uani 1 1 d . . .
C41 C 0.5798(2) 0.5827(2) 0.18314(14) 0.0326(7) Uani 1 1 d . . .
C42 C 0.5153(3) 0.6555(3) 0.1835(2) 0.0500(10) Uani 1 1 d . . .
H42 H 0.5410 0.7126 0.1965 0.075 Uiso 1 1 calc R . .
H42A H 0.4780 0.6370 0.2081 0.075 Uiso 1 1 calc R . .
H42B H 0.4858 0.6634 0.1461 0.075 Uiso 1 1 calc R . .
C43 C 0.6370(2) 0.6114(3) 0.14388(16) 0.0398(8) Uani 1 1 d . . .
H43 H 0.6064 0.6199 0.1068 0.060 Uiso 1 1 calc R . .
H43A H 0.6777 0.5644 0.1429 0.060 Uiso 1 1 calc R . .
H43B H 0.6634 0.6681 0.1568 0.060 Uiso 1 1 calc R . .
C44 C 0.6288(3) 0.5719(3) 0.24057(17) 0.0583(13) Uani 1 1 d . . .
H44 H 0.6584 0.6278 0.2511 0.087 Uiso 1 1 calc R . .
H44A H 0.6668 0.5219 0.2405 0.087 Uiso 1 1 calc R . .
H44B H 0.5925 0.5591 0.2670 0.087 Uiso 1 1 calc R . .
B1 B 0.37914(19) 0.2407(2) 0.36084(14) 0.0247(7) Uani 1 1 d . . .
O1 O 0.30632(13) 0.27659(17) 0.37430(9) 0.0311(5) Uani 1 1 d . . .
C45 C 0.28722(19) 0.2918(3) 0.42516(15) 0.0347(8) Uani 1 1 d . . .
C46 C 0.3121(2) 0.2365(3) 0.46967(16) 0.0408(8) Uani 1 1 d . . .
H46 H 0.3454 0.1858 0.4663 0.049 Uiso 1 1 calc R . .
C47 C 0.2874(3) 0.2561(4) 0.51971(18) 0.0525(11) Uani 1 1 d . . .
H47 H 0.3038 0.2179 0.5505 0.063 Uiso 1 1 calc R . .
C48 C 0.2398(2) 0.3298(4) 0.5254(2) 0.0646(15) Uani 1 1 d . . .
H48 H 0.2239 0.3425 0.5599 0.078 Uiso 1 1 calc R . .
C49 C 0.2153(2) 0.3851(3) 0.4806(2) 0.0548(12) Uani 1 1 d . . .
H49 H 0.1823 0.4360 0.4845 0.066 Uiso 1 1 calc R . .
C50 C 0.2383(2) 0.3673(3) 0.43048(18) 0.0428(9) Uani 1 1 d . . .
H50 H 0.2213 0.4055 0.3998 0.051 Uiso 1 1 calc R . .
C1A C 0.8030(6) 0.2235(6) 0.1535(4) 0.0379(15) Uani 0.359(3) 1 d PDU A 1
C2A C 0.7184(6) 0.2335(7) 0.1441(5) 0.0373(15) Uani 0.359(3) 1 d PDU A 1
C3A C 0.6703(7) 0.1590(8) 0.1185(6) 0.0377(16) Uani 0.359(3) 1 d PDU . 1
C4A C 0.7026(7) 0.0798(7) 0.1036(7) 0.049(3) Uani 0.359(3) 1 d PDU A 1
C5A C 0.7885(7) 0.0633(7) 0.1110(6) 0.060(3) Uani 0.359(3) 1 d PDU A 1
C6A C 0.8349(7) 0.1353(7) 0.1336(4) 0.049(2) Uani 0.359(3) 1 d PDU A 1
C7A C 0.9064(7) 0.1153(8) 0.1722(5) 0.047(2) Uani 0.359(3) 1 d PDU A 1
C8A C 0.9219(6) 0.1772(8) 0.2151(4) 0.050(2) Uani 0.359(3) 1 d PDU A 1
C9A C 0.8538(9) 0.2514(11) 0.2039(6) 0.059(3) Uani 0.359(3) 1 d PDU A 1
C10A C 0.8164(7) 0.2936(10) 0.2399(5) 0.061(3) Uani 0.359(3) 1 d PDU A 1
C11A C 0.7270(6) 0.3058(7) 0.2312(4) 0.047(2) Uani 0.359(3) 1 d PDU A 1
C12A C 0.6782(6) 0.2721(7) 0.1846(4) 0.0297(19) Uani 0.359(3) 1 d PDU A 1
C13A C 0.6048(8) 0.2297(8) 0.1893(5) 0.041(2) Uani 0.359(3) 1 d PDU A 1
C14A C 0.5983(10) 0.1573(9) 0.1484(7) 0.050(3) Uani 0.359(3) 1 d PDU A 1
C15A C 0.5649(11) 0.0793(9) 0.1559(7) 0.054(3) Uani 0.359(3) 1 d PDU A 1
C16A C 0.6007(8) 0.0008(9) 0.1389(6) 0.045(3) Uani 0.359(3) 1 d PDU A 1
C17A C 0.6684(7) -0.0100(9) 0.1148(8) 0.047(3) Uani 0.359(3) 1 d PDU A 1
C18A C 0.7333(7) -0.0710(8) 0.1315(5) 0.054(3) Uani 0.359(3) 1 d PDU A 1
C19A C 0.8095(7) -0.0308(9) 0.1311(6) 0.059(3) Uani 0.359(3) 1 d PDU A 1
C20A C 0.8713(7) -0.0489(8) 0.1686(5) 0.061(2) Uani 0.359(3) 1 d PDU A 1
C21A C 0.9228(9) 0.0257(9) 0.1910(6) 0.060(3) Uani 0.359(3) 1 d PDU A 1
C22A C 0.9507(7) 0.0093(8) 0.2474(5) 0.056(2) Uani 0.359(3) 1 d PDU A 1
C23A C 0.9600(15) 0.0742(9) 0.2882(6) 0.053(3) Uani 0.359(3) 1 d PDU A 1
C24A C 0.9434(8) 0.1670(9) 0.2716(5) 0.057(3) Uani 0.359(3) 1 d PDU A 1
C25A C 0.9032(11) 0.2112(11) 0.3108(6) 0.055(3) Uani 0.359(3) 1 d PDU A 1
C26A C 0.8444(8) 0.2731(12) 0.3000(6) 0.063(3) Uani 0.359(3) 1 d PDU A 1
C27A C 0.7753(7) 0.2766(7) 0.3252(4) 0.052(2) Uani 0.359(3) 1 d PDU A 1
C28A C 0.7021(7) 0.2950(7) 0.2827(4) 0.051(2) Uani 0.359(3) 1 d PDU A 1
C29A C 0.6329(8) 0.2568(10) 0.2843(6) 0.062(3) Uani 0.359(3) 1 d PDU A 1
C30A C 0.5844(6) 0.2173(7) 0.2416(5) 0.046(2) Uani 0.359(3) 1 d PDU A 1
C31A C 0.5487(7) 0.1294(8) 0.2487(5) 0.062(3) Uani 0.359(3) 1 d PDU A 1
C32A C 0.5392(15) 0.0640(9) 0.2089(6) 0.054(3) Uani 0.359(3) 1 d PDU A 1
C33A C 0.5573(7) -0.0271(9) 0.2261(5) 0.060(3) Uani 0.359(3) 1 d PDU A 1
C34A C 0.5976(10) -0.0719(10) 0.1859(6) 0.060(3) Uani 0.359(3) 1 d PDU A 1
C35A C 0.6572(8) -0.1316(12) 0.1969(6) 0.060(3) Uani 0.359(3) 1 d PDU A 1
C36A C 0.7277(7) -0.1320(8) 0.1727(5) 0.054(2) Uani 0.359(3) 1 d PDU A 1
C37A C 0.7978(6) -0.1534(8) 0.2163(5) 0.0509(17) Uani 0.359(3) 1 d PDU A 1
C38A C 0.8679(8) -0.1186(8) 0.2138(5) 0.0506(16) Uani 0.359(3) 1 d PDU A 1
C39A C 0.9147(6) -0.0814(7) 0.2573(4) 0.0458(15) Uani 0.359(3) 1 d PDU A 1
C40A C 0.8947(8) -0.0926(8) 0.3090(5) 0.0434(17) Uani 0.359(3) 1 d PDU A 1
C41A C 0.9012(10) -0.0175(9) 0.3512(7) 0.049(3) Uani 0.359(3) 1 d PDU A 1
C42A C 0.9321(11) 0.0609(9) 0.3404(7) 0.055(3) Uani 0.359(3) 1 d PDU A 1
C43A C 0.9006(8) 0.1413(9) 0.3584(6) 0.052(3) Uani 0.359(3) 1 d PDU A 1
C44A C 0.8312(7) 0.1489(7) 0.3813(6) 0.042(3) Uani 0.359(3) 1 d PDU . 1
C45A C 0.7684(7) 0.2160(8) 0.3656(6) 0.058(3) Uani 0.359(3) 1 d PDU A 1
C46A C 0.6913(7) 0.1726(9) 0.3655(6) 0.059(3) Uani 0.359(3) 1 d PDU A 1
C47A C 0.6262(7) 0.1880(8) 0.3293(5) 0.066(3) Uani 0.359(3) 1 d PDU A 1
C48A C 0.5749(8) 0.1133(8) 0.3059(5) 0.061(3) Uani 0.359(3) 1 d PDU A 1
C49A C 0.5931(9) 0.0230(9) 0.3256(6) 0.054(3) Uani 0.359(3) 1 d PDU A 1
C50A C 0.5784(6) -0.0387(8) 0.2824(4) 0.050(2) Uani 0.359(3) 1 d PDU A 1
C51A C 0.6488(7) -0.1093(9) 0.2939(5) 0.065(3) Uani 0.359(3) 1 d PDU A 1
C52A C 0.6828(7) -0.1545(9) 0.2575(5) 0.064(3) Uani 0.359(3) 1 d PDU A 1
C53A C 0.7722(6) -0.1664(7) 0.2667(4) 0.045(2) Uani 0.359(3) 1 d PDU A 1
C54A C 0.8194(7) -0.1359(7) 0.3144(4) 0.0296(19) Uani 0.359(3) 1 d PDU A 1
C55A C 0.7821(6) -0.0948(7) 0.3552(4) 0.031(2) Uani 0.359(3) 1 d PDU A 1
C56A C 0.8279(8) -0.0198(8) 0.3794(7) 0.036(3) Uani 0.359(3) 1 d PDU A 1
C57A C 0.7971(8) 0.0622(8) 0.3939(8) 0.049(3) Uani 0.359(3) 1 d PDU A 1
C58A C 0.7119(8) 0.0793(8) 0.3840(8) 0.0584(18) Uani 0.359(3) 1 d PDU A 1
C59A C 0.6654(7) 0.0055(8) 0.3633(5) 0.0579(17) Uani 0.359(3) 1 d PDU A 1
C60A C 0.6968(6) -0.0863(9) 0.3454(5) 0.0570(18) Uani 0.359(3) 1 d PDU A 1
C1B C 0.6718(9) 0.2819(15) 0.2074(6) 0.036(2) Uani 0.141(3) 1 d PDU B 2
C2B C 0.7271(8) 0.3025(15) 0.2534(5) 0.037(2) Uani 0.141(3) 1 d PDU B 2
C3B C 0.7228(7) 0.2786(12) 0.3105(6) 0.041(2) Uani 0.141(3) 1 d PDU B 2
C4B C 0.6540(9) 0.2342(10) 0.3188(6) 0.035(2) Uani 0.141(3) 1 d PDU B 2
C5B C 0.5948(10) 0.2133(10) 0.2701(5) 0.029(2) Uani 0.141(3) 1 d PDU B 2
C6B C 0.6003(10) 0.2334(11) 0.2164(5) 0.031(2) Uani 0.141(3) 1 d PDU B 2
C7B C 0.5771(10) 0.1646(9) 0.1745(6) 0.032(2) Uani 0.141(3) 1 d PDU B 2
C8B C 0.6337(9) 0.1787(10) 0.1360(7) 0.036(2) Uani 0.141(3) 1 d PDU B 2
C9B C 0.6939(8) 0.2469(12) 0.1559(8) 0.036(2) Uani 0.141(3) 1 d PDU B 2
C10B C 0.7756(8) 0.2410(11) 0.1545(7) 0.034(2) Uani 0.141(3) 1 d PDU B 2
C11B C 0.8342(9) 0.2631(14) 0.2021(6) 0.035(2) Uani 0.141(3) 1 d PDU B 2
C12B C 0.8119(9) 0.2966(15) 0.2497(5) 0.038(2) Uani 0.141(3) 1 d PDU B 2
C13B C 0.8567(9) 0.2654(14) 0.3022(6) 0.038(2) Uani 0.141(3) 1 d PDU B 2
C14B C 0.7996(9) 0.2416(14) 0.3374(8) 0.038(2) Uani 0.141(3) 1 d PDU B 2
C15B C 0.8068(8) 0.1772(9) 0.3782(7) 0.032(2) Uani 0.141(3) 1 d PDU B 2
C16B C 0.7352(7) 0.1271(8) 0.3856(7) 0.029(2) Uani 0.141(3) 1 d PDU B 2
C17B C 0.6628(9) 0.1594(10) 0.3571(8) 0.031(2) Uani 0.141(3) 1 d PDU B 2
C18B C 0.6036(11) 0.0927(8) 0.3343(7) 0.030(2) Uani 0.141(3) 1 d PDU B 2
C19B C 0.5607(11) 0.1274(9) 0.2822(6) 0.027(2) Uani 0.141(3) 1 d PDU B 2
C20B C 0.5400(13) 0.0602(8) 0.2431(5) 0.029(2) Uani 0.141(3) 1 d PDU B 2
C21B C 0.5473(11) 0.0825(8) 0.1866(6) 0.031(2) Uani 0.141(3) 1 d PDU B 2
C22B C 0.5737(10) 0.0026(9) 0.1598(6) 0.029(2) Uani 0.141(3) 1 d PDU B 2
C23B C 0.6277(9) 0.0158(9) 0.1237(7) 0.029(2) Uani 0.141(3) 1 d PDU B 2
C24B C 0.6604(8) 0.1034(8) 0.1117(8) 0.035(2) Uani 0.141(3) 1 d PDU B 2
C25B C 0.7456(8) 0.0978(8) 0.1078(8) 0.030(2) Uani 0.141(3) 1 d PDU B 2
C26B C 0.8024(8) 0.1606(10) 0.1284(8) 0.034(2) Uani 0.141(3) 1 d PDU B 2
C27B C 0.8790(10) 0.1303(9) 0.1585(7) 0.033(2) Uani 0.141(3) 1 d PDU B 2
C28B C 0.9004(10) 0.1997(10) 0.2002(6) 0.035(2) Uani 0.141(3) 1 d PDU B 2
C29B C 0.9409(12) 0.1682(10) 0.2499(5) 0.034(2) Uani 0.141(3) 1 d PDU B 2
C30B C 0.9168(13) 0.2038(10) 0.2997(6) 0.032(2) Uani 0.141(3) 1 d PDU B 2
C31B C 0.9229(10) 0.1306(9) 0.3382(6) 0.027(2) Uani 0.141(3) 1 d PDU B 2
C32B C 0.8736(8) 0.1142(9) 0.3766(7) 0.028(2) Uani 0.141(3) 1 d PDU B 2
C33B C 0.8389(8) 0.0273(8) 0.3880(8) 0.033(2) Uani 0.141(3) 1 d PDU B 2
C34B C 0.7537(7) 0.0319(8) 0.3914(8) 0.030(2) Uani 0.141(3) 1 d PDU B 2
C35B C 0.6959(8) -0.0304(10) 0.3702(9) 0.031(2) Uani 0.141(3) 1 d PDU B 2
C36B C 0.6197(9) 0.0014(9) 0.3403(7) 0.030(2) Uani 0.141(3) 1 d PDU B 2
C37B C 0.6001(10) -0.0671(10) 0.2977(6) 0.032(2) Uani 0.141(3) 1 d PDU B 2
C38B C 0.5606(12) -0.0347(10) 0.2483(5) 0.032(2) Uani 0.141(3) 1 d PDU B 2
C39B C 0.5846(12) -0.0712(11) 0.1989(6) 0.031(2) Uani 0.141(3) 1 d PDU B 2
C40B C 0.6458(9) -0.1313(14) 0.1958(6) 0.034(2) Uani 0.141(3) 1 d PDU B 2
C41B C 0.7039(9) -0.1182(13) 0.1589(7) 0.034(2) Uani 0.141(3) 1 d PDU B 2
C42B C 0.6940(8) -0.0469(9) 0.1224(8) 0.031(2) Uani 0.141(3) 1 d PDU B 2
C43B C 0.7650(7) 0.0027(9) 0.1134(7) 0.029(2) Uani 0.141(3) 1 d PDU B 2
C44B C 0.8376(9) -0.0291(9) 0.1417(7) 0.030(2) Uani 0.141(3) 1 d PDU B 2
C45B C 0.8953(11) 0.0391(8) 0.1642(7) 0.032(2) Uani 0.141(3) 1 d PDU B 2
C46B C 0.9376(11) 0.0061(9) 0.2167(6) 0.028(2) Uani 0.141(3) 1 d PDU B 2
C47B C 0.9591(13) 0.0724(8) 0.2558(5) 0.029(2) Uani 0.141(3) 1 d PDU B 2
C48B C 0.9520(11) 0.0510(8) 0.3124(6) 0.029(2) Uani 0.141(3) 1 d PDU B 2
C49B C 0.9246(9) -0.0317(9) 0.3263(6) 0.029(2) Uani 0.141(3) 1 d PDU B 2
C50B C 0.8646(9) -0.0460(10) 0.3620(7) 0.035(2) Uani 0.141(3) 1 d PDU B 2
C51B C 0.8038(8) -0.1120(13) 0.3408(7) 0.033(2) Uani 0.141(3) 1 d PDU B 2
C52B C 0.7220(7) -0.1089(10) 0.3423(6) 0.028(2) Uani 0.141(3) 1 d PDU B 2
C53B C 0.6640(9) -0.1336(12) 0.2952(6) 0.029(2) Uani 0.141(3) 1 d PDU B 2
C54B C 0.6894(8) -0.1646(15) 0.2480(5) 0.033(2) Uani 0.141(3) 1 d PDU B 2
C55B C 0.7742(8) -0.1684(16) 0.2457(5) 0.034(2) Uani 0.141(3) 1 d PDU B 2
C56B C 0.7805(8) -0.1473(12) 0.1889(6) 0.039(2) Uani 0.141(3) 1 d PDU B 2
C57B C 0.8488(9) -0.1026(10) 0.1808(6) 0.034(2) Uani 0.141(3) 1 d PDU B 2
C58B C 0.9063(10) -0.0808(10) 0.2300(5) 0.029(2) Uani 0.141(3) 1 d PDU B 2
C59B C 0.9017(9) -0.0997(10) 0.2839(5) 0.029(2) Uani 0.141(3) 1 d PDU B 2
C60B C 0.8293(9) -0.1482(13) 0.2917(6) 0.034(2) Uani 0.141(3) 1 d PDU B 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C8 112.0(2) . . ?
C1 N1 B1 122.1(3) . . ?
C8 N1 B1 123.6(3) . . ?
N6 C1 N1 123.5(3) . . ?
N6 C1 C2 128.2(3) . . ?
N1 C1 C2 106.0(3) . . ?
C3 C2 C7 119.3(3) . . ?
C3 C2 C1 132.4(3) . . ?
C7 C2 C1 107.3(3) . . ?
F1 C3 C4 119.0(3) . . ?
F1 C3 C2 121.7(3) . . ?
C4 C3 C2 119.3(3) . . ?
F2 C4 C3 119.9(3) . . ?
F2 C4 C5 119.2(3) . . ?
C3 C4 C5 120.9(3) . . ?
F3 C5 C6 119.9(3) . . ?
F3 C5 C4 119.4(3) . . ?
C6 C5 C4 120.6(3) . . ?
F4 C6 C5 119.3(3) . . ?
F4 C6 C7 121.7(3) . . ?
C5 C6 C7 119.0(3) . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 C8 131.5(3) . . ?
C2 C7 C8 106.9(3) . . ?
N2 C8 N1 123.7(3) . . ?
N2 C8 C7 127.2(3) . . ?
N1 C8 C7 106.3(3) . . ?
C8 N2 C9 116.2(3) . . ?
C9 N3 C16 112.2(3) . . ?
C9 N3 B1 123.7(3) . . ?
C16 N3 B1 121.8(3) . . ?
N2 C9 N3 123.6(3) . . ?
N2 C9 C10 128.6(3) . . ?
N3 C9 C10 106.2(3) . . ?
C11 C10 C15 120.1(3) . . ?
C11 C10 C9 131.8(3) . . ?
C15 C10 C9 107.5(3) . . ?
F5 C11 C12 119.3(3) . . ?
F5 C11 C10 122.1(3) . . ?
C12 C11 C10 118.5(3) . . ?
F6 C12 C11 119.5(3) . . ?
F6 C12 C13 119.1(3) . . ?
C11 C12 C13 121.3(3) . . ?
F7 C13 C14 119.9(4) . . ?
F7 C13 C12 119.2(3) . . ?
C14 C13 C12 120.8(3) . . ?
F8 C14 C13 119.6(3) . . ?
F8 C14 C15 121.4(3) . . ?
C13 C14 C15 119.0(3) . . ?
C14 C15 C10 120.1(3) . . ?
C14 C15 C16 132.5(3) . . ?
C10 C15 C16 106.9(3) . . ?
N4 C16 N3 123.5(3) . . ?
N4 C16 C15 128.0(3) . . ?
N3 C16 C15 105.8(3) . . ?
C17 N4 C16 116.9(3) . . ?
C34 N5 C17 111.5(2) . . ?
C34 N5 B1 123.0(3) . . ?
C17 N5 B1 123.9(3) . . ?
N4 C17 N5 122.5(3) . . ?
N4 C17 C18 129.1(3) . . ?
N5 C17 C18 106.1(3) . . ?
C31 C18 C19 121.7(3) . . ?
C31 C18 C17 107.2(3) . . ?
C19 C18 C17 129.7(3) . . ?
C20 C19 C32 120.0(3) . . ?
C20 C19 C18 123.4(3) . . ?
C32 C19 C18 116.5(3) . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 C20 118.3(3) . . ?
C22 C21 C35 119.5(3) . . ?
C20 C21 C35 122.2(3) . . ?
C21 C22 C23 121.5(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C32 120.4(3) . . ?
C22 C23 C24 121.7(3) . . ?
C32 C23 C24 117.9(3) . . ?
C25 C24 C39 119.7(3) . . ?
C25 C24 C23 121.7(3) . . ?
C39 C24 C23 118.6(3) . . ?
C24 C25 C40 119.8(3) . . ?
C24 C25 C26 121.0(3) . . ?
C40 C25 C26 119.2(3) . . ?
C27 C26 C33 120.3(3) . . ?
C27 C26 C25 121.6(3) . . ?
C33 C26 C25 118.1(3) . . ?
C28 C27 C26 121.5(3) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 118.2(3) . . ?
C29 C28 C41 119.0(3) . . ?
C27 C28 C41 122.7(3) . . ?
C28 C29 C30 122.1(3) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C33 119.6(3) . . ?
C29 C30 C31 123.2(3) . . ?
C33 C30 C31 117.0(3) . . ?
C18 C31 C30 122.3(3) . . ?
C18 C31 C34 107.4(3) . . ?
C30 C31 C34 128.9(3) . . ?
C23 C32 C19 117.9(3) . . ?
C23 C32 C33 120.4(3) . . ?
C19 C32 C33 121.6(3) . . ?
C26 C33 C30 118.3(3) . . ?
C26 C33 C32 120.7(3) . . ?
C30 C33 C32 120.9(3) . . ?
N6 C34 N5 122.8(3) . . ?
N6 C34 C31 128.1(3) . . ?
N5 C34 C31 106.8(3) . . ?
C1 N6 C34 116.8(3) . . ?
C37 C35 C36 108.6(3) . . ?
C37 C35 C21 112.2(3) . . ?
C36 C35 C21 110.8(3) . . ?
C37 C35 C38 109.1(3) . . ?
C36 C35 C38 108.5(3) . . ?
C21 C35 C38 107.6(3) . . ?
C35 C36 H36 109.5 . . ?
C35 C36 H36A 109.5 . . ?
H36 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C37 H37 109.5 . . ?
C35 C37 H37A 109.5 . . ?
H37 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C38 H38 109.5 . . ?
C35 C38 H38A 109.5 . . ?
H38 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N7 C39 C24 178.3(4) . . ?
N8 C40 C25 178.8(4) . . ?
C44 C41 C43 108.2(3) . . ?
C44 C41 C42 110.3(4) . . ?
C43 C41 C42 109.1(3) . . ?
C44 C41 C28 109.7(3) . . ?
C43 C41 C28 111.5(3) . . ?
C42 C41 C28 108.1(3) . . ?
C41 C42 H42 109.5 . . ?
C41 C42 H42A 109.5 . . ?
H42 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C43 H43 109.5 . . ?
C41 C43 H43A 109.5 . . ?
H43 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C44 H44 109.5 . . ?
C41 C44 H44A 109.5 . . ?
H44 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O1 B1 N5 109.3(3) . . ?
O1 B1 N1 116.9(3) . . ?
N5 B1 N1 104.2(2) . . ?
O1 B1 N3 118.7(3) . . ?
N5 B1 N3 103.1(2) . . ?
N1 B1 N3 102.8(2) . . ?
C45 O1 B1 128.0(3) . . ?
O1 C45 C46 123.1(3) . . ?
O1 C45 C50 116.5(3) . . ?
C46 C45 C50 120.4(3) . . ?
C45 C46 C47 118.9(4) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C48 C47 C46 121.2(5) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C47 C48 C49 119.7(4) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 120.6(4) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C45 119.3(4) . . ?
C49 C50 H50 120.4 . . ?
C45 C50 H50 120.4 . . ?
C2A C1A C9A 123.5(10) . . ?
C2A C1A C6A 115.8(8) . . ?
C9A C1A C6A 109.2(8) . . ?
C12A C2A C1A 120.7(9) . . ?
C12A C2A C3A 108.4(8) . . ?
C1A C2A C3A 118.1(9) . . ?
C44A C3A C4A 41(7) 2_655 . ?
C44A C3A C2A 145(10) 2_655 . ?
C4A C3A C2A 123.3(10) . . ?
C44A C3A C14A 79(7) 2_655 . ?
C4A C3A C14A 119.9(10) . . ?
C2A C3A C14A 103.8(9) . . ?
C3A C4A C5A 123.0(10) . . ?
C3A C4A C17A 122.2(10) . . ?
C5A C4A C17A 103.5(8) . . ?
C6A C5A C4A 113.9(9) . . ?
C6A C5A C19A 119.7(10) . . ?
C4A C5A C19A 112.0(9) . . ?
C5A C6A C7A 117.6(10) . . ?
C5A C6A C1A 125.8(9) . . ?
C7A C6A C1A 105.5(8) . . ?
C8A C7A C21A 111.6(10) . . ?
C8A C7A C6A 113.5(10) . . ?
C21A C7A C6A 120.4(10) . . ?
C24A C8A C7A 132.5(11) . . ?
C24A C8A C9A 108.4(10) . . ?
C7A C8A C9A 106.5(9) . . ?
C10A C9A C1A 115.3(11) . . ?
C10A C9A C8A 128.5(12) . . ?
C1A C9A C8A 105.3(9) . . ?
C9A C10A C11A 122.5(11) . . ?
C9A C10A C26A 117.0(11) . . ?
C11A C10A C26A 108.2(10) . . ?
C12A C11A C28A 118.6(10) . . ?
C12A C11A C10A 121.4(10) . . ?
C28A C11A C10A 107.3(8) . . ?
C11A C12A C13A 120.2(9) . . ?
C11A C12A C2A 116.1(9) . . ?
C13A C12A C2A 113.9(8) . . ?
C30A C13A C12A 119.0(11) . . ?
C30A C13A C14A 122.3(11) . . ?
C12A C13A C14A 103.9(9) . . ?
C15A C14A C13A 122.4(12) . . ?
C15A C14A C3A 118.6(11) . . ?
C13A C14A C3A 110.1(10) . . ?
C14A C15A C16A 118.2(12) . . ?
C14A C15A C32A 117.4(13) . . ?
C16A C15A C32A 110.0(11) . . ?
C17A C16A C15A 130.5(13) . . ?
C17A C16A C34A 111.2(10) . . ?
C15A C16A C34A 106.2(10) . . ?
C16A C17A C18A 126.8(12) . . ?
C16A C17A C4A 110.3(11) . . ?
C18A C17A C4A 108.4(9) . . ?
C36A C18A C19A 116.8(11) . . ?
C36A C18A C17A 119.3(11) . . ?
C19A C18A C17A 112.7(10) . . ?
C20A C19A C18A 122.1(12) . . ?
C20A C19A C5A 122.9(11) . . ?
C18A C19A C5A 103.1(9) . . ?
C19A C20A C21A 118.1(11) . . ?
C19A C20A C38A 122.4(11) . . ?
C21A C20A C38A 109.1(9) . . ?
C22A C21A C7A 119.9(11) . . ?
C22A C21A C20A 108.9(10) . . ?
C7A C21A C20A 120.9(11) . . ?
C23A C22A C21A 125.0(11) . . ?
C23A C22A C39A 120.4(11) . . ?
C21A C22A C39A 103.4(9) . . ?
C22A C23A C24A 117.6(12) . . ?
C22A C23A C42A 122.2(13) . . ?
C24A C23A C42A 107.6(11) . . ?
C8A C24A C25A 123.5(12) . . ?
C8A C24A C23A 113.1(11) . . ?
C25A C24A C23A 109.7(11) . . ?
C26A C25A C24A 126.6(13) . . ?
C26A C25A C43A 119.3(11) . . ?
C24A C25A C43A 105.9(10) . . ?
C25A C26A C27A 125.1(13) . . ?
C25A C26A C10A 115.8(12) . . ?
C27A C26A C10A 105.9(10) . . ?
C45A C27A C26A 118.2(10) . . ?
C45A C27A C28A 118.0(10) . . ?
C26A C27A C28A 110.2(9) . . ?
C29A C28A C11A 118.4(11) . . ?
C29A C28A C27A 122.5(11) . . ?
C11A C28A C27A 108.4(9) . . ?
C28A C29A C30A 126.6(13) . . ?
C28A C29A C47A 118.9(11) . . ?
C30A C29A C47A 99.7(10) . . ?
C29A C30A C13A 116.7(10) . . ?
C29A C30A C31A 120.2(10) . . ?
C13A C30A C31A 113.4(10) . . ?
C32A C31A C48A 124.7(12) . . ?
C32A C31A C30A 123.4(11) . . ?
C48A C31A C30A 101.5(9) . . ?
C31A C32A C33A 117.5(13) . . ?
C31A C32A C15A 120.8(13) . . ?
C33A C32A C15A 109.3(11) . . ?
C50A C33A C32A 114.8(11) . . ?
C50A C33A C34A 123.6(11) . . ?
C32A C33A C34A 109.4(10) . . ?
C35A C34A C33A 125.9(13) . . ?
C35A C34A C16A 119.1(12) . . ?
C33A C34A C16A 105.1(9) . . ?
C34A C35A C36A 125.1(13) . . ?
C34A C35A C52A 115.6(12) . . ?
C36A C35A C52A 106.7(10) . . ?
C18A C36A C35A 118.1(11) . . ?
C18A C36A C37A 121.9(11) . . ?
C35A C36A C37A 108.6(10) . . ?
C38A C37A C53A 120.9(11) . . ?
C38A C37A C36A 120.1(10) . . ?
C53A C37A C36A 110.2(9) . . ?
C37A C38A C39A 123.2(12) . . ?
C37A C38A C20A 116.3(10) . . ?
C39A C38A C20A 102.5(9) . . ?
C38A C39A C40A 119.1(11) . . ?
C38A C39A C22A 116.0(9) . . ?
C40A C39A C22A 114.8(9) . . ?
C39A C40A C54A 119.2(11) . . ?
C39A C40A C41A 122.9(10) . . ?
C54A C40A C41A 103.2(9) . . ?
C42A C41A C56A 119.5(12) . . ?
C42A C41A C40A 119.7(12) . . ?
C56A C41A C40A 108.9(10) . . ?
C41A C42A C43A 120.0(12) . . ?
C41A C42A C23A 119.7(12) . . ?
C43A C42A C23A 111.0(11) . . ?
C44A C43A C42A 125.9(12) . . ?
C44A C43A C25A 112.1(10) . . ?
C42A C43A C25A 105.5(10) . . ?
C3A C44A C43A 105(7) 2_655 . ?
C3A C44A C45A 39(9) 2_655 . ?
C43A C44A C45A 125.0(10) . . ?
C3A C44A C57A 142(8) 2_655 . ?
C43A C44A C57A 113.7(10) . . ?
C45A C44A C57A 111.3(9) . . ?
C27A C45A C46A 118.3(10) . . ?
C27A C45A C44A 120.0(10) . . ?
C46A C45A C44A 108.1(9) . . ?
C47A C46A C45A 124.9(12) . . ?
C47A C46A C58A 119.8(12) . . ?
C45A C46A C58A 104.3(9) . . ?
C46A C47A C48A 120.7(12) . . ?
C46A C47A C29A 117.2(11) . . ?
C48A C47A C29A 109.2(10) . . ?
C31A C48A C49A 120.3(11) . . ?
C31A C48A C47A 109.3(10) . . ?
C49A C48A C47A 119.4(11) . . ?
C50A C49A C59A 113.8(11) . . ?
C50A C49A C48A 110.6(11) . . ?
C59A C49A C48A 120.0(11) . . ?
C33A C50A C49A 131.8(11) . . ?
C33A C50A C51A 109.0(10) . . ?
C49A C50A C51A 105.2(9) . . ?
C52A C51A C60A 118.5(11) . . ?
C52A C51A C50A 127.8(11) . . ?
C60A C51A C50A 107.6(10) . . ?
C51A C52A C53A 119.6(10) . . ?
C51A C52A C35A 117.8(12) . . ?
C53A C52A C35A 107.0(10) . . ?
C54A C53A C37A 119.5(10) . . ?
C54A C53A C52A 121.1(10) . . ?
C37A C53A C52A 107.5(8) . . ?
C53A C54A C55A 119.0(10) . . ?
C53A C54A C40A 117.3(9) . . ?
C55A C54A C40A 112.0(9) . . ?
C54A C55A C60A 118.2(9) . . ?
C54A C55A C56A 111.1(9) . . ?
C60A C55A C56A 117.7(10) . . ?
C57A C56A C55A 126.0(11) . . ?
C57A C56A C41A 117.7(11) . . ?
C55A C56A C41A 104.7(9) . . ?
C56A C57A C58A 120.9(12) . . ?
C56A C57A C44A 122.6(12) . . ?
C58A C57A C44A 103.0(9) . . ?
C59A C58A C57A 114.3(12) . . ?
C59A C58A C46A 122.1(11) . . ?
C57A C58A C46A 113.2(9) . . ?
C58A C59A C49A 117.7(11) . . ?
C58A C59A C60A 126.6(11) . . ?
C49A C59A C60A 105.6(9) . . ?
C55A C60A C51A 122.6(10) . . ?
C55A C60A C59A 114.3(10) . . ?
C51A C60A C59A 107.0(9) . . ?
C2B C1B C6B 116.9(11) . . ?
C2B C1B C9B 123.6(13) . . ?
C6B C1B C9B 106.8(10) . . ?
C1B C2B C12B 118.5(12) . . ?
C1B C2B C3B 127.1(12) . . ?
C12B C2B C3B 104.3(9) . . ?
C4B C3B C2B 115.6(11) . . ?
C4B C3B C14B 117.3(11) . . ?
C2B C3B C14B 110.4(10) . . ?
C3B C4B C17B 117.6(11) . . ?
C3B C4B C5B 117.4(11) . . ?
C17B C4B C5B 110.9(9) . . ?
C6B C5B C19B 118.6(11) . . ?
C6B C5B C4B 126.8(11) . . ?
C19B C5B C4B 105.0(8) . . ?
C5B C6B C1B 116.2(11) . . ?
C5B C6B C7B 118.6(11) . . ?
C1B C6B C7B 111.9(10) . . ?
C21B C7B C6B 122.2(11) . . ?
C21B C7B C8B 124.7(11) . . ?
C6B C7B C8B 103.3(8) . . ?
C24B C8B C9B 116.7(11) . . ?
C24B C8B C7B 117.3(11) . . ?
C9B C8B C7B 111.8(10) . . ?
C10B C9B C8B 125.9(12) . . ?
C10B C9B C1B 115.8(11) . . ?
C8B C9B C1B 105.9(9) . . ?
C9B C10B C11B 121.1(12) . . ?
C9B C10B C26B 116.3(11) . . ?
C11B C10B C26B 108.8(9) . . ?
C12B C11B C10B 121.8(12) . . ?
C12B C11B C28B 124.7(12) . . ?
C10B C11B C28B 104.8(9) . . ?
C11B C12B C2B 118.7(12) . . ?
C11B C12B C13B 117.7(12) . . ?
C2B C12B C13B 109.7(9) . . ?
C30B C13B C14B 115.8(15) . . ?
C30B C13B C12B 116.7(12) . . ?
C14B C13B C12B 108.0(10) . . ?
C15B C14B C13B 128.3(10) . . ?
C15B C14B C3B 123.9(10) . . ?
C13B C14B C3B 105.4(8) . . ?
C14B C15B C16B 117.9(12) . . ?
C14B C15B C32B 113.5(11) . . ?
C16B C15B C32B 109.6(9) . . ?
C17B C16B C34B 122.8(11) . . ?
C17B C16B C15B 116.1(10) . . ?
C34B C16B C15B 109.9(9) . . ?
C16B C17B C4B 125.5(12) . . ?
C16B C17B C18B 117.0(11) . . ?
C4B C17B C18B 106.1(9) . . ?
C36B C18B C17B 120.9(11) . . ?
C36B C18B C19B 119.9(13) . . ?
C17B C18B C19B 108.2(9) . . ?
C20B C19B C5B 123.5(11) . . ?
C20B C19B C18B 112.9(12) . . ?
C5B C19B C18B 109.4(9) . . ?
C19B C20B C38B 127.2(12) . . ?
C19B C20B C21B 116.7(11) . . ?
C38B C20B C21B 104.4(9) . . ?
C7B C21B C20B 120.1(11) . . ?
C7B C21B C22B 118.3(11) . . ?
C20B C21B C22B 109.1(9) . . ?
C23B C22B C39B 120.4(11) . . ?
C23B C22B C21B 117.1(11) . . ?
C39B C22B C21B 109.2(9) . . ?
C22B C23B C42B 120.8(11) . . ?
C22B C23B C24B 124.4(11) . . ?
C42B C23B C24B 104.2(8) . . ?
C8B C24B C25B 118.1(11) . . ?
C8B C24B C23B 118.2(11) . . ?
C25B C24B C23B 111.8(9) . . ?
C26B C25B C43B 119.4(11) . . ?
C26B C25B C24B 125.0(11) . . ?
C43B C25B C24B 105.1(8) . . ?
C25B C26B C27B 119.3(12) . . ?
C25B C26B C10B 117.9(11) . . ?
C27B C26B C10B 109.9(9) . . ?
C45B C27B C26B 120.0(11) . . ?
C45B C27B C28B 126.5(11) . . ?
C26B C27B C28B 104.0(8) . . ?
C29B C28B C27B 114.6(11) . . ?
C29B C28B C11B 117.4(11) . . ?
C27B C28B C11B 111.7(10) . . ?
C28B C29B C30B 117.3(11) . . ?
C28B C29B C47B 119.0(11) . . ?
C30B C29B C47B 110.7(9) . . ?
C13B C30B C31B 116.6(13) . . ?
C13B C30B C29B 126.1(12) . . ?
C31B C30B C29B 106.5(9) . . ?
C32B C31B C30B 126.9(10) . . ?
C32B C31B C48B 116.0(10) . . ?
C30B C31B C48B 108.4(9) . . ?
C31B C32B C33B 126.3(11) . . ?
C31B C32B C15B 117.2(10) . . ?
C33B C32B C15B 102.9(8) . . ?
C50B C33B C34B 117.0(11) . . ?
C50B C33B C32B 116.4(11) . . ?
C34B C33B C32B 113.6(9) . . ?
C35B C34B C16B 119.1(11) . . ?
C35B C34B C33B 126.2(11) . . ?
C16B C34B C33B 103.8(8) . . ?
C34B C35B C36B 119.2(12) . . ?
C34B C35B C52B 117.7(11) . . ?
C36B C35B C52B 109.3(9) . . ?
C18B C36B C35B 120.9(11) . . ?
C18B C36B C37B 125.9(13) . . ?
C35B C36B C37B 102.6(8) . . ?
C38B C37B C36B 114.5(11) . . ?
C38B C37B C53B 116.8(11) . . ?
C36B C37B C53B 114.5(9) . . ?
C37B C38B C39B 116.8(11) . . ?
C37B C38B C20B 119.5(11) . . ?
C39B C38B C20B 112.6(9) . . ?
C40B C39B C38B 127.0(12) . . ?
C40B C39B C22B 118.0(11) . . ?
C38B C39B C22B 104.6(9) . . ?
C39B C40B C41B 122.4(13) . . ?
C39B C40B C54B 116.6(12) . . ?
C41B C40B C54B 107.5(9) . . ?
C42B C41B C56B 124.4(12) . . ?
C42B C41B C40B 119.2(11) . . ?
C56B C41B C40B 106.1(9) . . ?
C41B C42B C43B 118.1(11) . . ?
C41B C42B C23B 119.0(11) . . ?
C43B C42B C23B 109.6(9) . . ?
C44B C43B C25B 123.1(11) . . ?
C44B C43B C42B 115.7(10) . . ?
C25B C43B C42B 109.1(9) . . ?
C43B C44B C57B 126.8(12) . . ?
C43B C44B C45B 115.9(11) . . ?
C57B C44B C45B 105.3(9) . . ?
C27B C45B C44B 122.2(11) . . ?
C27B C45B C46B 118.7(11) . . ?
C44B C45B C46B 107.9(9) . . ?
C47B C46B C58B 122.6(11) . . ?
C47B C46B C45B 114.5(11) . . ?
C58B C46B C45B 110.8(9) . . ?
C46B C47B C48B 117.3(11) . . ?
C46B C47B C29B 126.6(12) . . ?
C48B C47B C29B 105.1(9) . . ?
C49B C48B C47B 121.1(11) . . ?
C49B C48B C31B 117.5(11) . . ?
C47B C48B C31B 109.0(9) . . ?
C48B C49B C59B 120.0(11) . . ?
C48B C49B C50B 125.0(11) . . ?
C59B C49B C50B 101.6(8) . . ?
C33B C50B C51B 116.4(11) . . ?
C33B C50B C49B 118.0(11) . . ?
C51B C50B C49B 113.5(9) . . ?
C52B C51B C60B 117.7(11) . . ?
C52B C51B C50B 128.0(12) . . ?
C60B C51B C50B 105.2(9) . . ?
C51B C52B C53B 121.3(11) . . ?
C51B C52B C35B 114.7(11) . . ?
C53B C52B C35B 111.4(9) . . ?
C54B C53B C52B 120.0(11) . . ?
C54B C53B C37B 126.0(12) . . ?
C52B C53B C37B 101.7(8) . . ?
C53B C54B C55B 119.3(12) . . ?
C53B C54B C40B 116.6(11) . . ?
C55B C54B C40B 110.0(10) . . ?
C60B C55B C54B 120.1(11) . . ?
C60B C55B C56B 126.9(12) . . ?
C54B C55B C56B 104.8(9) . . ?
C57B C56B C41B 118.9(11) . . ?
C57B C56B C55B 116.0(11) . . ?
C41B C56B C55B 111.0(10) . . ?
C56B C57B C44B 116.0(11) . . ?
C56B C57B C58B 116.5(11) . . ?
C44B C57B C58B 112.5(9) . . ?
C59B C58B C46B 118.7(11) . . ?
C59B C58B C57B 128.6(11) . . ?
C46B C58B C57B 103.1(8) . . ?
C58B C59B C60B 114.1(10) . . ?
C58B C59B C49B 120.1(11) . . ?
C60B C59B C49B 112.1(9) . . ?
C55B C60B C51B 121.0(12) . . ?
C55B C60B C59B 117.8(11) . . ?
C51B C60B C59B 107.2(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.363(4) . ?
N1 C8 1.368(4) . ?
N1 B1 1.512(4) . ?
C1 N6 1.332(4) . ?
C1 C2 1.454(4) . ?
C2 C3 1.385(4) . ?
C2 C7 1.412(4) . ?
C3 F1 1.334(4) . ?
C3 C4 1.382(5) . ?
C4 F2 1.336(4) . ?
C4 C5 1.387(5) . ?
C5 F3 1.337(4) . ?
C5 C6 1.375(5) . ?
C6 F4 1.340(4) . ?
C6 C7 1.382(4) . ?
C7 C8 1.448(4) . ?
C8 N2 1.337(4) . ?
N2 C9 1.345(4) . ?
N3 C9 1.366(4) . ?
N3 C16 1.373(4) . ?
N3 B1 1.528(4) . ?
C9 C10 1.439(5) . ?
C10 C11 1.385(5) . ?
C10 C15 1.420(5) . ?
C11 F5 1.338(4) . ?
C11 C12 1.382(5) . ?
C12 F6 1.344(4) . ?
C12 C13 1.384(6) . ?
C13 F7 1.333(4) . ?
C13 C14 1.378(5) . ?
C14 F8 1.345(4) . ?
C14 C15 1.383(5) . ?
C15 C16 1.449(4) . ?
C16 N4 1.343(4) . ?
N4 C17 1.337(4) . ?
N5 C34 1.355(4) . ?
N5 C17 1.375(4) . ?
N5 B1 1.497(4) . ?
C17 C18 1.448(4) . ?
C18 C31 1.397(4) . ?
C18 C19 1.440(4) . ?
C19 C20 1.397(4) . ?
C19 C32 1.425(4) . ?
C20 C21 1.395(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(5) . ?
C21 C35 1.533(4) . ?
C22 C23 1.404(4) . ?
C22 H22 0.9500 . ?
C23 C32 1.415(4) . ?
C23 C24 1.438(4) . ?
C24 C25 1.374(4) . ?
C24 C39 1.434(4) . ?
C25 C40 1.436(4) . ?
C25 C26 1.442(4) . ?
C26 C27 1.403(4) . ?
C26 C33 1.409(4) . ?
C27 C28 1.394(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(4) . ?
C28 C41 1.534(4) . ?
C29 C30 1.398(4) . ?
C29 H29 0.9500 . ?
C30 C33 1.422(4) . ?
C30 C31 1.428(4) . ?
C31 C34 1.442(4) . ?
C32 C33 1.438(4) . ?
C34 N6 1.349(4) . ?
C35 C37 1.522(5) . ?
C35 C36 1.531(5) . ?
C35 C38 1.543(5) . ?
C36 H36 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 H37 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 H38 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 N7 1.154(4) . ?
C40 N8 1.138(4) . ?
C41 C44 1.525(5) . ?
C41 C43 1.530(5) . ?
C41 C42 1.532(6) . ?
C42 H42 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 H43 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 H44 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
B1 O1 1.425(4) . ?
O1 C45 1.360(4) . ?
C45 C46 1.378(6) . ?
C45 C50 1.408(5) . ?
C46 C47 1.392(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.374(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.376(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C1A C2A 1.415(12) . ?
C1A C9A 1.449(16) . ?
C1A C6A 1.522(13) . ?
C2A C12A 1.414(12) . ?
C2A C3A 1.450(9) . ?
C3A C44A 0.15(2) 2_655 ?
C3A C4A 1.368(9) . ?
C3A C14A 1.518(13) . ?
C4A C5A 1.452(9) . ?
C4A C17A 1.494(14) . ?
C5A C6A 1.386(9) . ?
C5A C19A 1.501(14) . ?
C6A C7A 1.441(13) . ?
C7A C8A 1.390(13) . ?
C7A C21A 1.417(14) . ?
C8A C24A 1.387(13) . ?
C8A C9A 1.580(14) . ?
C9A C10A 1.324(15) . ?
C10A C11A 1.499(13) . ?
C10A C26A 1.508(14) . ?
C11A C12A 1.392(11) . ?
C11A C28A 1.405(13) . ?
C12A C13A 1.408(13) . ?
C13A C30A 1.397(13) . ?
C13A C14A 1.463(14) . ?
C14A C15A 1.311(14) . ?
C15A C16A 1.405(14) . ?
C15A C32A 1.456(15) . ?
C16A C17A 1.377(9) . ?
C16A C34A 1.586(14) . ?
C17A C18A 1.427(9) . ?
C18A C36A 1.371(13) . ?
C18A C19A 1.417(14) . ?
C19A C20A 1.303(13) . ?
C20A C21A 1.457(14) . ?
C20A C38A 1.525(13) . ?
C21A C22A 1.413(14) . ?
C22A C23A 1.380(14) . ?
C22A C39A 1.509(13) . ?
C23A C24A 1.449(15) . ?
C23A C42A 1.449(15) . ?
C24A C25A 1.424(14) . ?
C25A C26A 1.345(14) . ?
C25A C43A 1.569(14) . ?
C26A C27A 1.405(14) . ?
C27A C45A 1.358(13) . ?
C27A C28A 1.507(12) . ?
C28A C29A 1.303(14) . ?
C29A C30A 1.355(14) . ?
C29A C47A 1.521(14) . ?
C30A C31A 1.456(13) . ?
C31A C32A 1.368(14) . ?
C31A C48A 1.426(14) . ?
C32A C33A 1.432(15) . ?
C33A C50A 1.385(13) . ?
C33A C34A 1.447(14) . ?
C34A C35A 1.334(14) . ?
C35A C36A 1.413(14) . ?
C35A C52A 1.522(14) . ?
C36A C37A 1.497(13) . ?
C37A C38A 1.299(14) . ?
C37A C53A 1.390(13) . ?
C38A C39A 1.340(14) . ?
C39A C40A 1.378(13) . ?
C40A C54A 1.448(14) . ?
C40A C41A 1.514(14) . ?
C41A C42A 1.319(14) . ?
C41A C56A 1.510(14) . ?
C42A C43A 1.404(14) . ?
C43A C44A 1.382(9) . ?
C44A C3A 0.15(2) 2_655 ?
C44A C45A 1.456(9) . ?
C44A C57A 1.460(9) . ?
C45A C46A 1.450(14) . ?
C46A C47A 1.317(13) . ?
C46A C58A 1.479(14) . ?
C47A C48A 1.463(14) . ?
C48A C49A 1.438(15) . ?
C49A C50A 1.394(14) . ?
C49A C59A 1.432(14) . ?
C50A C51A 1.572(14) . ?
C51A C52A 1.319(14) . ?
C51A C60A 1.431(14) . ?
C52A C53A 1.497(14) . ?
C53A C54A 1.385(11) . ?
C54A C55A 1.405(12) . ?
C55A C60A 1.425(12) . ?
C55A C56A 1.427(13) . ?
C56A C57A 1.390(13) . ?
C57A C58A 1.440(13) . ?
C58A C59A 1.392(14) . ?
C59A C60A 1.548(14) . ?
C1B C2B 1.380(10) . ?
C1B C6B 1.450(10) . ?
C1B C9B 1.469(18) . ?
C2B C12B 1.450(10) . ?
C2B C3B 1.460(9) . ?
C3B C4B 1.377(9) . ?
C3B C14B 1.462(9) . ?
C4B C17B 1.447(9) . ?
C4B C5B 1.463(9) . ?
C5B C6B 1.373(9) . ?
C5B C19B 1.447(9) . ?
C6B C7B 1.458(9) . ?
C7B C21B 1.368(9) . ?
C7B C8B 1.462(9) . ?
C8B C24B 1.374(9) . ?
C8B C9B 1.460(10) . ?
C9B C10B 1.385(9) . ?
C10B C11B 1.443(10) . ?
C10B C26B 1.459(10) . ?
C11B C12B 1.379(9) . ?
C11B C28B 1.465(9) . ?
C12B C13B 1.461(10) . ?
C13B C30B 1.373(10) . ?
C13B C14B 1.437(10) . ?
C14B C15B 1.376(9) . ?
C15B C16B 1.453(9) . ?
C15B C32B 1.467(9) . ?
C16B C17B 1.390(9) . ?
C16B C34B 1.447(9) . ?
C17B C18B 1.451(10) . ?
C18B C36B 1.383(10) . ?
C18B C19B 1.460(10) . ?
C19B C20B 1.388(9) . ?
C20B C38B 1.449(9) . ?
C20B C21B 1.453(9) . ?
C21B C22B 1.458(9) . ?
C22B C23B 1.384(9) . ?
C22B C39B 1.448(9) . ?
C23B C42B 1.458(9) . ?
C23B C24B 1.459(9) . ?
C24B C25B 1.457(9) . ?
C25B C26B 1.372(9) . ?
C25B C43B 1.448(9) . ?
C26B C27B 1.452(10) . ?
C27B C45B 1.383(9) . ?
C27B C28B 1.457(9) . ?
C28B C29B 1.380(9) . ?
C29B C30B 1.452(10) . ?
C29B C47B 1.454(9) . ?
C30B C31B 1.432(9) . ?
C31B C32B 1.375(9) . ?
C31B C48B 1.462(9) . ?
C32B C33B 1.459(9) . ?
C33B C50B 1.366(9) . ?
C33B C34B 1.454(9) . ?
C34B C35B 1.380(9) . ?
C35B C36B 1.452(10) . ?
C35B C52B 1.453(10) . ?
C36B C37B 1.457(9) . ?
C37B C38B 1.373(9) . ?
C37B C53B 1.468(9) . ?
C38B C39B 1.447(9) . ?
C39B C40B 1.373(9) . ?
C40B C41B 1.452(10) . ?
C40B C54B 1.457(10) . ?
C41B C42B 1.380(9) . ?
C41B C56B 1.446(9) . ?
C42B C43B 1.451(9) . ?
C43B C44B 1.390(9) . ?
C44B C57B 1.444(9) . ?
C44B C45B 1.448(10) . ?
C45B C46B 1.455(9) . ?
C46B C47B 1.381(9) . ?
C46B C58B 1.448(9) . ?
C47B C48B 1.452(9) . ?
C48B C49B 1.372(9) . ?
C49B C59B 1.458(9) . ?
C49B C50B 1.458(9) . ?
C50B C51B 1.451(9) . ?
C51B C52B 1.387(9) . ?
C51B C60B 1.447(10) . ?
C52B C53B 1.439(9) . ?
C53B C54B 1.380(9) . ?
C54B C55B 1.441(10) . ?
C55B C60B 1.375(9) . ?
C55B C56B 1.451(9) . ?
C56B C57B 1.371(9) . ?
C57B C58B 1.460(9) . ?
C58B C59B 1.368(9) . ?
C59B C60B 1.455(9) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 N6 152.7(3) . . . . ?
B1 N1 C1 N6 -10.7(4) . . . . ?
C8 N1 C1 C2 -11.5(3) . . . . ?
B1 N1 C1 C2 -174.9(2) . . . . ?
N6 C1 C2 C3 10.2(5) . . . . ?
N1 C1 C2 C3 173.4(3) . . . . ?
N6 C1 C2 C7 -158.0(3) . . . . ?
N1 C1 C2 C7 5.2(3) . . . . ?
C7 C2 C3 F1 177.8(3) . . . . ?
C1 C2 C3 F1 10.7(5) . . . . ?
C7 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C3 C4 -167.4(3) . . . . ?
F1 C3 C4 F2 -1.9(5) . . . . ?
C2 C3 C4 F2 176.3(3) . . . . ?
F1 C3 C4 C5 179.7(3) . . . . ?
C2 C3 C4 C5 -2.1(5) . . . . ?
F2 C4 C5 F3 2.3(5) . . . . ?
C3 C4 C5 F3 -179.3(3) . . . . ?
F2 C4 C5 C6 -176.3(3) . . . . ?
C3 C4 C5 C6 2.1(5) . . . . ?
F3 C5 C6 F4 0.7(5) . . . . ?
C4 C5 C6 F4 179.2(3) . . . . ?
F3 C5 C6 C7 -178.3(3) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
F4 C6 C7 C2 178.4(3) . . . . ?
C5 C6 C7 C2 -2.7(5) . . . . ?
F4 C6 C7 C8 -13.8(5) . . . . ?
C5 C6 C7 C8 165.1(3) . . . . ?
C3 C2 C7 C6 2.7(4) . . . . ?
C1 C2 C7 C6 172.8(3) . . . . ?
C3 C2 C7 C8 -167.7(3) . . . . ?
C1 C2 C7 C8 2.3(3) . . . . ?
C1 N1 C8 N2 -149.1(3) . . . . ?
B1 N1 C8 N2 14.0(4) . . . . ?
C1 N1 C8 C7 13.0(3) . . . . ?
B1 N1 C8 C7 176.2(3) . . . . ?
C6 C7 C8 N2 -16.8(5) . . . . ?
C2 C7 C8 N2 152.3(3) . . . . ?
C6 C7 C8 N1 -178.1(3) . . . . ?
C2 C7 C8 N1 -9.0(3) . . . . ?
N1 C8 N2 C9 7.3(4) . . . . ?
C7 C8 N2 C9 -151.0(3) . . . . ?
C8 N2 C9 N3 -10.2(4) . . . . ?
C8 N2 C9 C10 153.6(3) . . . . ?
C16 N3 C9 N2 155.2(3) . . . . ?
B1 N3 C9 N2 -7.7(4) . . . . ?
C16 N3 C9 C10 -11.7(3) . . . . ?
B1 N3 C9 C10 -174.6(2) . . . . ?
N2 C9 C10 C11 10.3(5) . . . . ?
N3 C9 C10 C11 176.3(3) . . . . ?
N2 C9 C10 C15 -160.5(3) . . . . ?
N3 C9 C10 C15 5.5(3) . . . . ?
C15 C10 C11 F5 172.4(3) . . . . ?
C9 C10 C11 F5 2.6(5) . . . . ?
C15 C10 C11 C12 -3.6(5) . . . . ?
C9 C10 C11 C12 -173.5(3) . . . . ?
F5 C11 C12 F6 4.3(5) . . . . ?
C10 C11 C12 F6 -179.5(3) . . . . ?
F5 C11 C12 C13 -174.3(3) . . . . ?
C10 C11 C12 C13 1.8(5) . . . . ?
F6 C12 C13 F7 0.1(5) . . . . ?
C11 C12 C13 F7 178.8(3) . . . . ?
F6 C12 C13 C14 -177.4(3) . . . . ?
C11 C12 C13 C14 1.3(6) . . . . ?
F7 C13 C14 F8 -0.5(5) . . . . ?
C12 C13 C14 F8 177.0(3) . . . . ?
F7 C13 C14 C15 -180.0(3) . . . . ?
C12 C13 C14 C15 -2.5(5) . . . . ?
F8 C14 C15 C10 -178.8(3) . . . . ?
C13 C14 C15 C10 0.6(5) . . . . ?
F8 C14 C15 C16 -8.6(5) . . . . ?
C13 C14 C15 C16 170.9(3) . . . . ?
C11 C10 C15 C14 2.5(4) . . . . ?
C9 C10 C15 C14 174.5(3) . . . . ?
C11 C10 C15 C16 -170.0(3) . . . . ?
C9 C10 C15 C16 2.0(3) . . . . ?
C9 N3 C16 N4 -149.7(3) . . . . ?
B1 N3 C16 N4 13.6(4) . . . . ?
C9 N3 C16 C15 12.9(3) . . . . ?
B1 N3 C16 C15 176.2(2) . . . . ?
C14 C15 C16 N4 -18.4(5) . . . . ?
C10 C15 C16 N4 152.8(3) . . . . ?
C14 C15 C16 N3 -180.0(3) . . . . ?
C10 C15 C16 N3 -8.8(3) . . . . ?
N3 C16 N4 C17 8.7(4) . . . . ?
C15 C16 N4 C17 -149.9(3) . . . . ?
C16 N4 C17 N5 -9.9(4) . . . . ?
C16 N4 C17 C18 150.2(3) . . . . ?
C34 N5 C17 N4 154.0(3) . . . . ?
B1 N5 C17 N4 -11.9(4) . . . . ?
C34 N5 C17 C18 -10.1(3) . . . . ?
B1 N5 C17 C18 -175.9(2) . . . . ?
N4 C17 C18 C31 -157.2(3) . . . . ?
N5 C17 C18 C31 5.4(3) . . . . ?
N4 C17 C18 C19 9.0(5) . . . . ?
N5 C17 C18 C19 171.7(3) . . . . ?
C31 C18 C19 C20 175.6(3) . . . . ?
C17 C18 C19 C20 11.1(5) . . . . ?
C31 C18 C19 C32 -0.1(4) . . . . ?
C17 C18 C19 C32 -164.6(3) . . . . ?
C32 C19 C20 C21 -0.4(4) . . . . ?
C18 C19 C20 C21 -175.9(3) . . . . ?
C19 C20 C21 C22 -2.0(4) . . . . ?
C19 C20 C21 C35 -179.8(3) . . . . ?
C20 C21 C22 C23 2.9(4) . . . . ?
C35 C21 C22 C23 -179.2(3) . . . . ?
C21 C22 C23 C32 -1.4(4) . . . . ?
C21 C22 C23 C24 177.2(3) . . . . ?
C22 C23 C24 C25 -174.1(3) . . . . ?
C32 C23 C24 C25 4.5(4) . . . . ?
C22 C23 C24 C39 6.0(4) . . . . ?
C32 C23 C24 C39 -175.4(3) . . . . ?
C39 C24 C25 C40 -1.9(4) . . . . ?
C23 C24 C25 C40 178.2(3) . . . . ?
C39 C24 C25 C26 177.9(3) . . . . ?
C23 C24 C25 C26 -2.0(4) . . . . ?
C24 C25 C26 C27 177.5(3) . . . . ?
C40 C25 C26 C27 -2.7(4) . . . . ?
C24 C25 C26 C33 -2.6(4) . . . . ?
C40 C25 C26 C33 177.2(3) . . . . ?
C33 C26 C27 C28 -1.5(4) . . . . ?
C25 C26 C27 C28 178.5(3) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C26 C27 C28 C41 -177.5(3) . . . . ?
C27 C28 C29 C30 2.1(4) . . . . ?
C41 C28 C29 C30 179.6(3) . . . . ?
C28 C29 C30 C33 -2.6(4) . . . . ?
C28 C29 C30 C31 173.1(3) . . . . ?
C19 C18 C31 C30 0.4(4) . . . . ?
C17 C18 C31 C30 168.0(2) . . . . ?
C19 C18 C31 C34 -166.9(3) . . . . ?
C17 C18 C31 C34 0.7(3) . . . . ?
C29 C30 C31 C18 -176.9(3) . . . . ?
C33 C30 C31 C18 -1.1(4) . . . . ?
C29 C30 C31 C34 -12.6(5) . . . . ?
C33 C30 C31 C34 163.3(3) . . . . ?
C22 C23 C32 C19 -1.0(4) . . . . ?
C24 C23 C32 C19 -179.7(2) . . . . ?
C22 C23 C32 C33 176.2(3) . . . . ?
C24 C23 C32 C33 -2.5(4) . . . . ?
C20 C19 C32 C23 1.9(4) . . . . ?
C18 C19 C32 C23 177.7(2) . . . . ?
C20 C19 C32 C33 -175.3(3) . . . . ?
C18 C19 C32 C33 0.6(4) . . . . ?
C27 C26 C33 C30 1.0(4) . . . . ?
C25 C26 C33 C30 -179.0(3) . . . . ?
C27 C26 C33 C32 -175.5(3) . . . . ?
C25 C26 C33 C32 4.5(4) . . . . ?
C29 C30 C33 C26 1.0(4) . . . . ?
C31 C30 C33 C26 -175.0(2) . . . . ?
C29 C30 C33 C32 177.5(3) . . . . ?
C31 C30 C33 C32 1.5(4) . . . . ?
C23 C32 C33 C26 -2.0(4) . . . . ?
C19 C32 C33 C26 175.1(3) . . . . ?
C23 C32 C33 C30 -178.4(3) . . . . ?
C19 C32 C33 C30 -1.3(4) . . . . ?
C17 N5 C34 N6 -153.5(3) . . . . ?
B1 N5 C34 N6 12.5(4) . . . . ?
C17 N5 C34 C31 10.6(3) . . . . ?
B1 N5 C34 C31 176.6(3) . . . . ?
C18 C31 C34 N6 156.2(3) . . . . ?
C30 C31 C34 N6 -10.0(5) . . . . ?
C18 C31 C34 N5 -6.7(3) . . . . ?
C30 C31 C34 N5 -172.9(3) . . . . ?
N1 C1 N6 C34 -10.1(4) . . . . ?
C2 C1 N6 C34 150.5(3) . . . . ?
N5 C34 N6 C1 9.3(4) . . . . ?
C31 C34 N6 C1 -151.1(3) . . . . ?
C22 C21 C35 C37 164.4(3) . . . . ?
C20 C21 C35 C37 -17.8(4) . . . . ?
C22 C21 C35 C36 42.8(4) . . . . ?
C20 C21 C35 C36 -139.4(3) . . . . ?
C22 C21 C35 C38 -75.6(4) . . . . ?
C20 C21 C35 C38 102.2(4) . . . . ?
C25 C24 C39 N7 -153(13) . . . . ?
C23 C24 C39 N7 27(13) . . . . ?
C24 C25 C40 N8 155(16) . . . . ?
C26 C25 C40 N8 -25(16) . . . . ?
C29 C28 C41 C44 49.8(4) . . . . ?
C27 C28 C41 C44 -132.8(4) . . . . ?
C29 C28 C41 C43 169.6(3) . . . . ?
C27 C28 C41 C43 -13.0(5) . . . . ?
C29 C28 C41 C42 -70.5(4) . . . . ?
C27 C28 C41 C42 106.9(4) . . . . ?
C34 N5 B1 O1 97.4(3) . . . . ?
C17 N5 B1 O1 -98.4(3) . . . . ?
C34 N5 B1 N1 -28.3(4) . . . . ?
C17 N5 B1 N1 135.9(3) . . . . ?
C34 N5 B1 N3 -135.4(3) . . . . ?
C17 N5 B1 N3 28.8(3) . . . . ?
C1 N1 B1 O1 -93.4(3) . . . . ?
C8 N1 B1 O1 105.1(3) . . . . ?
C1 N1 B1 N5 27.4(4) . . . . ?
C8 N1 B1 N5 -134.1(3) . . . . ?
C1 N1 B1 N3 134.7(3) . . . . ?
C8 N1 B1 N3 -26.8(3) . . . . ?
C9 N3 B1 O1 -107.0(3) . . . . ?
C16 N3 B1 O1 91.7(3) . . . . ?
C9 N3 B1 N5 132.0(3) . . . . ?
C16 N3 B1 N5 -29.3(3) . . . . ?
C9 N3 B1 N1 23.9(3) . . . . ?
C16 N3 B1 N1 -137.5(3) . . . . ?
N5 B1 O1 C45 -165.9(3) . . . . ?
N1 B1 O1 C45 -47.8(5) . . . . ?
N3 B1 O1 C45 76.3(4) . . . . ?
B1 O1 C45 C46 -35.6(5) . . . . ?
B1 O1 C45 C50 145.7(3) . . . . ?
O1 C45 C46 C47 -178.1(3) . . . . ?
C50 C45 C46 C47 0.5(5) . . . . ?
C45 C46 C47 C48 -0.7(6) . . . . ?
C46 C47 C48 C49 0.5(7) . . . . ?
C47 C48 C49 C50 -0.1(7) . . . . ?
C48 C49 C50 C45 0.0(6) . . . . ?
O1 C45 C50 C49 178.5(3) . . . . ?
C46 C45 C50 C49 -0.2(5) . . . . ?
C9A C1A C2A C12A -0.1(17) . . . . ?
C6A C1A C2A C12A 139.1(10) . . . . ?
C9A C1A C2A C3A -137.2(13) . . . . ?
C6A C1A C2A C3A 2.0(15) . . . . ?
C12A C2A C3A C44A -91(14) . . . 2_655 ?
C1A C2A C3A C44A 51(15) . . . 2_655 ?
C12A C2A C3A C4A -141.3(14) . . . . ?
C1A C2A C3A C4A 1(2) . . . . ?
C12A C2A C3A C14A -0.5(15) . . . . ?
C1A C2A C3A C14A 141.5(12) . . . . ?
C44A C3A C4A C5A -138(16) 2_655 . . . ?
C2A C3A C4A C5A -1(2) . . . . ?
C14A C3A C4A C5A -136.3(16) . . . . ?
C44A C3A C4A C17A -1(16) 2_655 . . . ?
C2A C3A C4A C17A 136.2(15) . . . . ?
C14A C3A C4A C17A 1(2) . . . . ?
C3A C4A C5A C6A -1(2) . . . . ?
C17A C4A C5A C6A -144.9(13) . . . . ?
C3A C4A C5A C19A 138.9(15) . . . . ?
C17A C4A C5A C19A -5.1(16) . . . . ?
C4A C5A C6A C7A 142.4(13) . . . . ?
C19A C5A C6A C7A 6.0(17) . . . . ?
C4A C5A C6A C1A 3.9(19) . . . . ?
C19A C5A C6A C1A -132.6(12) . . . . ?
C2A C1A C6A C5A -4.5(16) . . . . ?
C9A C1A C6A C5A 140.2(13) . . . . ?
C2A C1A C6A C7A -147.0(10) . . . . ?
C9A C1A C6A C7A -2.3(13) . . . . ?
C5A C6A C7A C8A -143.5(11) . . . . ?
C1A C6A C7A C8A 2.6(13) . . . . ?
C5A C6A C7A C21A -7.5(18) . . . . ?
C1A C6A C7A C21A 138.6(12) . . . . ?
C21A C7A C8A C24A -5.9(19) . . . . ?
C6A C7A C8A C24A 134.0(13) . . . . ?
C21A C7A C8A C9A -141.8(12) . . . . ?
C6A C7A C8A C9A -1.9(14) . . . . ?
C2A C1A C9A C10A -5(2) . . . . ?
C6A C1A C9A C10A -146.3(13) . . . . ?
C2A C1A C9A C8A 142.6(10) . . . . ?
C6A C1A C9A C8A 1.2(14) . . . . ?
C24A C8A C9A C10A -5(2) . . . . ?
C7A C8A C9A C10A 142.0(17) . . . . ?
C24A C8A C9A C1A -146.9(11) . . . . ?
C7A C8A C9A C1A 0.4(14) . . . . ?
C1A C9A C10A C11A 4(2) . . . . ?
C8A C9A C10A C11A -134.1(14) . . . . ?
C1A C9A C10A C26A 142.2(14) . . . . ?
C8A C9A C10A C26A 4(2) . . . . ?
C9A C10A C11A C12A 1(2) . . . . ?
C26A C10A C11A C12A -140.2(11) . . . . ?
C9A C10A C11A C28A 141.8(15) . . . . ?
C26A C10A C11A C28A 0.8(14) . . . . ?
C28A C11A C12A C13A 1.3(15) . . . . ?
C10A C11A C12A C13A 138.1(12) . . . . ?
C28A C11A C12A C2A -142.4(10) . . . . ?
C10A C11A C12A C2A -5.6(15) . . . . ?
C1A C2A C12A C11A 5.2(15) . . . . ?
C3A C2A C12A C11A 146.0(11) . . . . ?
C1A C2A C12A C13A -140.8(11) . . . . ?
C3A C2A C12A C13A 0.0(14) . . . . ?
C11A C12A C13A C30A -4.0(16) . . . . ?
C2A C12A C13A C30A 140.5(11) . . . . ?
C11A C12A C13A C14A -143.9(11) . . . . ?
C2A C12A C13A C14A 0.5(15) . . . . ?
C30A C13A C14A C15A 7(2) . . . . ?
C12A C13A C14A C15A 145.8(17) . . . . ?
C30A C13A C14A C3A -139.1(13) . . . . ?
C12A C13A C14A C3A -0.8(16) . . . . ?
C44A C3A C14A C15A -3(11) 2_655 . . . ?
C4A C3A C14A C15A -5(2) . . . . ?
C2A C3A C14A C15A -147.2(16) . . . . ?
C44A C3A C14A C13A 145(10) 2_655 . . . ?
C4A C3A C14A C13A 143.3(15) . . . . ?
C2A C3A C14A C13A 0.8(17) . . . . ?
C13A C14A C15A C16A -140.1(16) . . . . ?
C3A C14A C15A C16A 4(2) . . . . ?
C13A C14A C15A C32A -4(3) . . . . ?
C3A C14A C15A C32A 139.5(18) . . . . ?
C14A C15A C16A C17A 1(3) . . . . ?
C32A C15A C16A C17A -138.1(18) . . . . ?
C14A C15A C16A C34A 138.6(17) . . . . ?
C32A C15A C16A C34A -0.1(19) . . . . ?
C15A C16A C17A C18A 130.5(18) . . . . ?
C34A C16A C17A C18A -6(2) . . . . ?
C15A C16A C17A C4A -4(2) . . . . ?
C34A C16A C17A C4A -140.3(14) . . . . ?
C3A C4A C17A C16A 3(2) . . . . ?
C5A C4A C17A C16A 146.9(14) . . . . ?
C3A C4A C17A C18A -140.2(16) . . . . ?
C5A C4A C17A C18A 4.1(17) . . . . ?
C16A C17A C18A C36A 6(2) . . . . ?
C4A C17A C18A C36A 141.0(14) . . . . ?
C16A C17A C18A C19A -136.7(17) . . . . ?
C4A C17A C18A C19A -1.7(18) . . . . ?
C36A C18A C19A C20A -2(2) . . . . ?
C17A C18A C19A C20A 142.1(15) . . . . ?
C36A C18A C19A C5A -145.0(12) . . . . ?
C17A C18A C19A C5A -1.4(16) . . . . ?
C6A C5A C19A C20A -2(2) . . . . ?
C4A C5A C19A C20A -138.9(15) . . . . ?
C6A C5A C19A C18A 141.4(12) . . . . ?
C4A C5A C19A C18A 4.2(16) . . . . ?
C18A C19A C20A C21A -137.6(14) . . . . ?
C5A C19A C20A C21A -1(2) . . . . ?
C18A C19A C20A C38A 4(2) . . . . ?
C5A C19A C20A C38A 140.1(14) . . . . ?
C8A C7A C21A C22A 0.4(18) . . . . ?
C6A C7A C21A C22A -136.4(13) . . . . ?
C8A C7A C21A C20A 141.6(12) . . . . ?
C6A C7A C21A C20A 5(2) . . . . ?
C19A C20A C21A C22A 144.6(13) . . . . ?
C38A C20A C21A C22A -1.4(15) . . . . ?
C19A C20A C21A C7A 0(2) . . . . ?
C38A C20A C21A C7A -146.4(13) . . . . ?
C7A C21A C22A C23A 4(2) . . . . ?
C20A C21A C22A C23A -141.8(16) . . . . ?
C7A C21A C22A C39A 147.0(12) . . . . ?
C20A C21A C22A C39A 1.6(14) . . . . ?
C21A C22A C23A C24A -3(3) . . . . ?
C39A C22A C23A C24A -140.6(14) . . . . ?
C21A C22A C23A C42A 134.2(17) . . . . ?
C39A C22A C23A C42A -4(3) . . . . ?
C7A C8A C24A C25A -129.7(16) . . . . ?
C9A C8A C24A C25A 5.7(18) . . . . ?
C7A C8A C24A C23A 7(2) . . . . ?
C9A C8A C24A C23A 142.0(14) . . . . ?
C22A C23A C24A C8A -2(2) . . . . ?
C42A C23A C24A C8A -144.4(14) . . . . ?
C22A C23A C24A C25A 140.6(17) . . . . ?
C42A C23A C24A C25A -2(2) . . . . ?
C8A C24A C25A C26A -6(3) . . . . ?
C23A C24A C25A C26A -143(2) . . . . ?
C8A C24A C25A C43A 142.2(13) . . . . ?
C23A C24A C25A C43A 4.6(19) . . . . ?
C24A C25A C26A C27A 138.4(17) . . . . ?
C43A C25A C26A C27A -6(3) . . . . ?
C24A C25A C26A C10A 3(3) . . . . ?
C43A C25A C26A C10A -140.8(15) . . . . ?
C9A C10A C26A C25A -2(2) . . . . ?
C11A C10A C26A C25A 141.2(16) . . . . ?
C9A C10A C26A C27A -145.4(15) . . . . ?
C11A C10A C26A C27A -2.0(16) . . . . ?
C25A C26A C27A C45A 4(2) . . . . ?
C10A C26A C27A C45A 142.2(13) . . . . ?
C25A C26A C27A C28A -136.4(16) . . . . ?
C10A C26A C27A C28A 2.4(16) . . . . ?
C12A C11A C28A C29A -2.6(16) . . . . ?
C10A C11A C28A C29A -144.9(13) . . . . ?
C12A C11A C28A C27A 142.9(9) . . . . ?
C10A C11A C28A C27A 0.6(12) . . . . ?
C45A C27A C28A C29A 1.8(18) . . . . ?
C26A C27A C28A C29A 141.8(15) . . . . ?
C45A C27A C28A C11A -141.9(11) . . . . ?
C26A C27A C28A C11A -1.9(14) . . . . ?
C11A C28A C29A C30A 7(2) . . . . ?
C27A C28A C29A C30A -133.1(13) . . . . ?
C11A C28A C29A C47A 137.7(12) . . . . ?
C27A C28A C29A C47A -3(2) . . . . ?
C28A C29A C30A C13A -10(2) . . . . ?
C47A C29A C30A C13A -147.3(11) . . . . ?
C28A C29A C30A C31A 133.9(14) . . . . ?
C47A C29A C30A C31A -3.6(15) . . . . ?
C12A C13A C30A C29A 7.6(17) . . . . ?
C14A C13A C30A C29A 140.0(14) . . . . ?
C12A C13A C30A C31A -138.5(11) . . . . ?
C14A C13A C30A C31A -6.1(17) . . . . ?
C29A C30A C31A C32A -142.1(16) . . . . ?
C13A C30A C31A C32A 2.7(19) . . . . ?
C29A C30A C31A C48A 3.9(15) . . . . ?
C13A C30A C31A C48A 148.7(11) . . . . ?
C48A C31A C32A C33A 0(3) . . . . ?
C30A C31A C32A C33A 138.0(14) . . . . ?
C48A C31A C32A C15A -138.4(17) . . . . ?
C30A C31A C32A C15A 0(3) . . . . ?
C14A C15A C32A C31A 1(3) . . . . ?
C16A C15A C32A C31A 140.0(18) . . . . ?
C14A C15A C32A C33A -140.2(17) . . . . ?
C16A C15A C32A C33A -1(2) . . . . ?
C31A C32A C33A C50A 4(2) . . . . ?
C15A C32A C33A C50A 146.1(14) . . . . ?
C31A C32A C33A C34A -140.6(16) . . . . ?
C15A C32A C33A C34A 2(2) . . . . ?
C50A C33A C34A C35A 2(2) . . . . ?
C32A C33A C34A C35A 142.8(19) . . . . ?
C50A C33A C34A C16A -142.3(12) . . . . ?
C32A C33A C34A C16A -2.0(17) . . . . ?
C17A C16A C34A C35A 1(2) . . . . ?
C15A C16A C34A C35A -146.4(16) . . . . ?
C17A C16A C34A C33A 148.2(14) . . . . ?
C15A C16A C34A C33A 1.3(16) . . . . ?
C33A C34A C35A C36A -135.4(16) . . . . ?
C16A C34A C35A C36A 5(3) . . . . ?
C33A C34A C35A C52A 1(2) . . . . ?
C16A C34A C35A C52A 141.5(14) . . . . ?
C19A C18A C36A C35A 141.2(13) . . . . ?
C17A C18A C36A C35A 0(2) . . . . ?
C19A C18A C36A C37A 1.8(18) . . . . ?
C17A C18A C36A C37A -139.4(14) . . . . ?
C34A C35A C36A C18A -5(2) . . . . ?
C52A C35A C36A C18A -145.0(12) . . . . ?
C34A C35A C36A C37A 138.9(16) . . . . ?
C52A C35A C36A C37A -0.6(16) . . . . ?
C18A C36A C37A C38A -4.8(19) . . . . ?
C35A C36A C37A C38A -147.5(14) . . . . ?
C18A C36A C37A C53A 142.9(12) . . . . ?
C35A C36A C37A C53A 0.1(15) . . . . ?
C53A C37A C38A C39A -9.9(19) . . . . ?
C36A C37A C38A C39A 134.3(12) . . . . ?
C53A C37A C38A C20A -137.7(12) . . . . ?
C36A C37A C38A C20A 6.4(18) . . . . ?
C19A C20A C38A C37A -6(2) . . . . ?
C21A C20A C38A C37A 137.9(13) . . . . ?
C19A C20A C38A C39A -143.7(13) . . . . ?
C21A C20A C38A C39A 0.5(14) . . . . ?
C37A C38A C39A C40A 10.8(18) . . . . ?
C20A C38A C39A C40A 144.4(11) . . . . ?
C37A C38A C39A C22A -133.0(12) . . . . ?
C20A C38A C39A C22A 0.5(14) . . . . ?
C23A C22A C39A C38A 144.1(15) . . . . ?
C21A C22A C39A C38A -1.4(14) . . . . ?
C23A C22A C39A C40A -1.3(18) . . . . ?
C21A C22A C39A C40A -146.8(11) . . . . ?
C38A C39A C40A C54A -6.6(17) . . . . ?
C22A C39A C40A C54A 137.6(11) . . . . ?
C38A C39A C40A C41A -138.9(14) . . . . ?
C22A C39A C40A C41A 5.3(18) . . . . ?
C39A C40A C41A C42A -5(2) . . . . ?
C54A C40A C41A C42A -143.2(16) . . . . ?
C39A C40A C41A C56A 137.9(14) . . . . ?
C54A C40A C41A C56A -0.6(15) . . . . ?
C56A C41A C42A C43A 5(2) . . . . ?
C40A C41A C42A C43A 143.3(16) . . . . ?
C56A C41A C42A C23A -139.0(18) . . . . ?
C40A C41A C42A C23A 0(3) . . . . ?
C22A C23A C42A C41A 4(3) . . . . ?
C24A C23A C42A C41A 145.0(17) . . . . ?
C22A C23A C42A C43A -142.3(17) . . . . ?
C24A C23A C42A C43A -2(2) . . . . ?
C41A C42A C43A C44A -9(3) . . . . ?
C23A C42A C43A C44A 137.3(17) . . . . ?
C41A C42A C43A C25A -142.2(17) . . . . ?
C23A C42A C43A C25A 4(2) . . . . ?
C26A C25A C43A C44A 5(2) . . . . ?
C24A C25A C43A C44A -145.7(14) . . . . ?
C26A C25A C43A C42A 145.1(18) . . . . ?
C24A C25A C43A C42A -5.4(18) . . . . ?
C42A C43A C44A C3A -170(11) . . . 2_655 ?
C25A C43A C44A C3A -40(11) . . . 2_655 ?
C42A C43A C44A C45A -133.1(16) . . . . ?
C25A C43A C44A C45A -3(2) . . . . ?
C42A C43A C44A C57A 9(2) . . . . ?
C25A C43A C44A C57A 139.7(14) . . . . ?
C26A C27A C45A C46A -136.9(14) . . . . ?
C28A C27A C45A C46A -0.1(18) . . . . ?
C26A C27A C45A C44A -0.8(19) . . . . ?
C28A C27A C45A C44A 136.0(12) . . . . ?
C3A C44A C45A C27A 69(14) 2_655 . . . ?
C43A C44A C45A C27A 1(2) . . . . ?
C57A C44A C45A C27A -142.3(14) . . . . ?
C3A C44A C45A C46A -151(14) 2_655 . . . ?
C43A C44A C45A C46A 140.7(15) . . . . ?
C57A C44A C45A C46A -2.3(17) . . . . ?
C27A C45A C46A C47A -1(2) . . . . ?
C44A C45A C46A C47A -141.4(14) . . . . ?
C27A C45A C46A C58A 143.1(14) . . . . ?
C44A C45A C46A C58A 2.3(16) . . . . ?
C45A C46A C47A C48A 137.0(14) . . . . ?
C58A C46A C47A C48A -1(2) . . . . ?
C45A C46A C47A C29A 0(2) . . . . ?
C58A C46A C47A C29A -138.8(15) . . . . ?
C28A C29A C47A C46A 2(2) . . . . ?
C30A C29A C47A C46A 143.6(13) . . . . ?
C28A C29A C47A C48A -139.9(14) . . . . ?
C30A C29A C47A C48A 1.7(14) . . . . ?
C32A C31A C48A C49A 0(2) . . . . ?
C30A C31A C48A C49A -145.9(12) . . . . ?
C32A C31A C48A C47A 143.3(16) . . . . ?
C30A C31A C48A C47A -2.2(13) . . . . ?
C46A C47A C48A C31A -139.9(13) . . . . ?
C29A C47A C48A C31A 0.4(15) . . . . ?
C46A C47A C48A C49A 4(2) . . . . ?
C29A C47A C48A C49A 144.4(13) . . . . ?
C31A C48A C49A C50A -2.1(18) . . . . ?
C47A C48A C49A C50A -142.2(12) . . . . ?
C31A C48A C49A C59A 133.5(13) . . . . ?
C47A C48A C49A C59A -7(2) . . . . ?
C32A C33A C50A C49A -7(2) . . . . ?
C34A C33A C50A C49A 131.0(16) . . . . ?
C32A C33A C50A C51A -140.4(14) . . . . ?
C34A C33A C50A C51A -2.0(16) . . . . ?
C59A C49A C50A C33A -132.0(13) . . . . ?
C48A C49A C50A C33A 7(2) . . . . ?
C59A C49A C50A C51A 2.2(15) . . . . ?
C48A C49A C50A C51A 140.8(12) . . . . ?
C33A C50A C51A C52A -2.2(18) . . . . ?
C49A C50A C51A C52A -147.9(14) . . . . ?
C33A C50A C51A C60A 149.4(10) . . . . ?
C49A C50A C51A C60A 3.8(13) . . . . ?
C60A C51A C52A C53A -11(2) . . . . ?
C50A C51A C52A C53A 138.5(12) . . . . ?
C60A C51A C52A C35A -143.3(13) . . . . ?
C50A C51A C52A C35A 6(2) . . . . ?
C34A C35A C52A C51A -5(2) . . . . ?
C36A C35A C52A C51A 139.0(14) . . . . ?
C34A C35A C52A C53A -143.0(15) . . . . ?
C36A C35A C52A C53A 0.9(16) . . . . ?
C38A C37A C53A C54A 4.7(17) . . . . ?
C36A C37A C53A C54A -142.6(11) . . . . ?
C38A C37A C53A C52A 147.8(12) . . . . ?
C36A C37A C53A C52A 0.5(12) . . . . ?
C51A C52A C53A C54A 4.3(18) . . . . ?
C35A C52A C53A C54A 141.6(10) . . . . ?
C51A C52A C53A C37A -138.1(13) . . . . ?
C35A C52A C53A C37A -0.8(13) . . . . ?
C37A C53A C54A C55A 139.2(11) . . . . ?
C52A C53A C54A C55A 1.2(15) . . . . ?
C37A C53A C54A C40A -0.9(16) . . . . ?
C52A C53A C54A C40A -138.9(12) . . . . ?
C39A C40A C54A C53A 2.0(16) . . . . ?
C41A C40A C54A C53A 142.4(11) . . . . ?
C39A C40A C54A C55A -140.9(11) . . . . ?
C41A C40A C54A C55A -0.5(14) . . . . ?
C53A C54A C55A C60A 0.0(15) . . . . ?
C40A C54A C55A C60A 142.1(11) . . . . ?
C53A C54A C55A C56A -140.7(11) . . . . ?
C40A C54A C55A C56A 1.4(14) . . . . ?
C54A C55A C56A C57A 140.0(15) . . . . ?
C60A C55A C56A C57A -1(2) . . . . ?
C54A C55A C56A C41A -1.7(15) . . . . ?
C60A C55A C56A C41A -142.6(11) . . . . ?
C42A C41A C56A C57A -1(2) . . . . ?
C40A C41A C56A C57A -144.2(14) . . . . ?
C42A C41A C56A C55A 144.0(15) . . . . ?
C40A C41A C56A C55A 1.4(16) . . . . ?
C55A C56A C57A C58A -1(2) . . . . ?
C41A C56A C57A C58A 136.1(16) . . . . ?
C55A C56A C57A C44A -135.2(15) . . . . ?
C41A C56A C57A C44A 2(2) . . . . ?
C3A C44A C57A C56A 173(18) 2_655 . . . ?
C43A C44A C57A C56A -6(2) . . . . ?
C45A C44A C57A C56A 141.9(15) . . . . ?
C3A C44A C57A C58A 33(18) 2_655 . . . ?
C43A C44A C57A C58A -146.3(14) . . . . ?
C45A C44A C57A C58A 1.2(18) . . . . ?
C56A C57A C58A C59A 5(2) . . . . ?
C44A C57A C58A C59A 146.1(14) . . . . ?
C56A C57A C58A C46A -141.3(16) . . . . ?
C44A C57A C58A C46A 0.3(19) . . . . ?
C47A C46A C58A C59A 1(2) . . . . ?
C45A C46A C58A C59A -144.5(15) . . . . ?
C47A C46A C58A C57A 144.3(15) . . . . ?
C45A C46A C58A C57A -1.6(19) . . . . ?
C57A C58A C59A C49A -146.3(15) . . . . ?
C46A C58A C59A C49A -4(2) . . . . ?
C57A C58A C59A C60A -6(2) . . . . ?
C46A C58A C59A C60A 136.2(14) . . . . ?
C50A C49A C59A C58A 140.7(14) . . . . ?
C48A C49A C59A C58A 6(2) . . . . ?
C50A C49A C59A C60A -7.0(15) . . . . ?
C48A C49A C59A C60A -141.2(12) . . . . ?
C54A C55A C60A C51A -6.6(17) . . . . ?
C56A C55A C60A C51A 131.6(14) . . . . ?
C54A C55A C60A C59A -138.5(10) . . . . ?
C56A C55A C60A C59A -0.4(15) . . . . ?
C52A C51A C60A C55A 12(2) . . . . ?
C50A C51A C60A C55A -142.6(11) . . . . ?
C52A C51A C60A C59A 147.0(13) . . . . ?
C50A C51A C60A C59A -7.8(13) . . . . ?
C58A C59A C60A C55A 4.3(18) . . . . ?
C49A C59A C60A C55A 148.1(11) . . . . ?
C58A C59A C60A C51A -134.8(14) . . . . ?
C49A C59A C60A C51A 9.1(13) . . . . ?
C6B C1B C2B C12B 141.8(18) . . . . ?
C9B C1B C2B C12B 5(3) . . . . ?
C6B C1B C2B C3B 2(3) . . . . ?
C9B C1B C2B C3B -134.6(19) . . . . ?
C1B C2B C3B C4B -3(3) . . . . ?
C12B C2B C3B C4B -147.3(17) . . . . ?
C1B C2B C3B C14B 133(2) . . . . ?
C12B C2B C3B C14B -11(2) . . . . ?
C2B C3B C4B C17B 138.2(17) . . . . ?
C14B C3B C4B C17B 5(2) . . . . ?
C2B C3B C4B C5B 2(2) . . . . ?
C14B C3B C4B C5B -131.0(17) . . . . ?
C3B C4B C5B C6B 0(3) . . . . ?
C17B C4B C5B C6B -139.0(19) . . . . ?
C3B C4B C5B C19B 145.2(16) . . . . ?
C17B C4B C5B C19B 6(2) . . . . ?
C19B C5B C6B C1B -142.3(17) . . . . ?
C4B C5B C6B C1B -1(3) . . . . ?
C19B C5B C6B C7B -5(2) . . . . ?
C4B C5B C6B C7B 136.5(17) . . . . ?
C2B C1B C6B C5B 0(3) . . . . ?
C9B C1B C6B C5B 143.6(17) . . . . ?
C2B C1B C6B C7B -140.2(19) . . . . ?
C9B C1B C6B C7B 3(2) . . . . ?
C5B C6B C7B C21B 3(3) . . . . ?
C1B C6B C7B C21B 142.0(18) . . . . ?
C5B C6B C7B C8B -144.5(16) . . . . ?
C1B C6B C7B C8B -5(2) . . . . ?
C21B C7B C8B C24B -2(3) . . . . ?
C6B C7B C8B C24B 144.0(16) . . . . ?
C21B C7B C8B C9B -140.7(18) . . . . ?
C6B C7B C8B C9B 5.3(19) . . . . ?
C24B C8B C9B C10B -3(3) . . . . ?
C7B C8B C9B C10B 136.4(19) . . . . ?
C24B C8B C9B C1B -142.6(17) . . . . ?
C7B C8B C9B C1B -4(2) . . . . ?
C2B C1B C9B C10B -4(3) . . . . ?
C6B C1B C9B C10B -144.3(17) . . . . ?
C2B C1B C9B C8B 140.5(19) . . . . ?
C6B C1B C9B C8B 0(2) . . . . ?
C8B C9B C10B C11B -133.1(19) . . . . ?
C1B C9B C10B C11B 4(2) . . . . ?
C8B C9B C10B C26B 3(3) . . . . ?
C1B C9B C10B C26B 139.4(17) . . . . ?
C9B C10B C11B C12B -4(3) . . . . ?
C26B C10B C11B C12B -143(2) . . . . ?
C9B C10B C11B C28B 144.6(17) . . . . ?
C26B C10B C11B C28B 6(2) . . . . ?
C10B C11B C12B C2B 5(3) . . . . ?
C28B C11B C12B C2B -137.5(19) . . . . ?
C10B C11B C12B C13B 141.5(18) . . . . ?
C28B C11B C12B C13B -1(3) . . . . ?
C1B C2B C12B C11B -6(3) . . . . ?
C3B C2B C12B C11B 142.4(19) . . . . ?
C1B C2B C12B C13B -145.1(19) . . . . ?
C3B C2B C12B C13B 3(2) . . . . ?
C11B C12B C13B C30B -1(3) . . . . ?
C2B C12B C13B C30B 139(2) . . . . ?
C11B C12B C13B C14B -133(2) . . . . ?
C2B C12B C13B C14B 6(2) . . . . ?
C30B C13B C14B C15B 17(3) . . . . ?
C12B C13B C14B C15B 150(2) . . . . ?
C30B C13B C14B C3B -146.0(18) . . . . ?
C12B C13B C14B C3B -13(2) . . . . ?
C4B C3B C14B C15B -13(3) . . . . ?
C2B C3B C14B C15B -148(2) . . . . ?
C4B C3B C14B C13B 150.6(17) . . . . ?
C2B C3B C14B C13B 15(2) . . . . ?
C13B C14B C15B C16B -144(2) . . . . ?
C3B C14B C15B C16B 16(3) . . . . ?
C13B C14B C15B C32B -14(3) . . . . ?
C3B C14B C15B C32B 146.0(19) . . . . ?
C14B C15B C16B C17B -11(2) . . . . ?
C32B C15B C16B C17B -142.6(16) . . . . ?
C14B C15B C16B C34B 134.3(17) . . . . ?
C32B C15B C16B C34B 2.4(19) . . . . ?
C34B C16B C17B C4B -136.1(17) . . . . ?
C15B C16B C17B C4B 4(3) . . . . ?
C34B C16B C17B C18B 2(3) . . . . ?
C15B C16B C17B C18B 142.2(17) . . . . ?
C3B C4B C17B C16B -1(3) . . . . ?
C5B C4B C17B C16B 137.5(18) . . . . ?
C3B C4B C17B C18B -143.3(17) . . . . ?
C5B C4B C17B C18B -4(2) . . . . ?
C16B C17B C18B C36B -1(3) . . . . ?
C4B C17B C18B C36B 144.8(19) . . . . ?
C16B C17B C18B C19B -144.9(18) . . . . ?
C4B C17B C18B C19B 1(2) . . . . ?
C6B C5B C19B C20B 6(3) . . . . ?
C4B C5B C19B C20B -142.3(17) . . . . ?
C6B C5B C19B C18B 143.0(18) . . . . ?
C4B C5B C19B C18B -6(2) . . . . ?
C36B C18B C19B C20B 0(3) . . . . ?
C17B C18B C19B C20B 144.7(17) . . . . ?
C36B C18B C19B C5B -141.4(18) . . . . ?
C17B C18B C19B C5B 3(2) . . . . ?
C5B C19B C20B C38B 131.5(19) . . . . ?
C18B C19B C20B C38B -4(3) . . . . ?
C5B C19B C20B C21B -5(3) . . . . ?
C18B C19B C20B C21B -140.8(17) . . . . ?
C6B C7B C21B C20B -2(3) . . . . ?
C8B C7B C21B C20B 138.2(17) . . . . ?
C6B C7B C21B C22B -139.7(16) . . . . ?
C8B C7B C21B C22B 0(3) . . . . ?
C19B C20B C21B C7B 3(3) . . . . ?
C38B C20B C21B C7B -142.7(17) . . . . ?
C19B C20B C21B C22B 144.4(16) . . . . ?
C38B C20B C21B C22B -1(2) . . . . ?
C7B C21B C22B C23B 0(2) . . . . ?
C20B C21B C22B C23B -142.0(16) . . . . ?
C7B C21B C22B C39B 141.4(17) . . . . ?
C20B C21B C22B C39B -1(2) . . . . ?
C39B C22B C23B C42B 3(3) . . . . ?
C21B C22B C23B C42B 139.9(16) . . . . ?
C39B C22B C23B C24B -135.7(17) . . . . ?
C21B C22B C23B C24B 1(2) . . . . ?
C9B C8B C24B C25B 0(2) . . . . ?
C7B C8B C24B C25B -136.8(16) . . . . ?
C9B C8B C24B C23B 139.7(16) . . . . ?
C7B C8B C24B C23B 3(2) . . . . ?
C22B C23B C24B C8B -3(3) . . . . ?
C42B C23B C24B C8B -147.0(16) . . . . ?
C22B C23B C24B C25B 139.5(17) . . . . ?
C42B C23B C24B C25B -5(2) . . . . ?
C8B C24B C25B C26B 3(3) . . . . ?
C23B C24B C25B C26B -139.7(18) . . . . ?
C8B C24B C25B C43B 146.5(16) . . . . ?
C23B C24B C25B C43B 4.3(19) . . . . ?
C43B C25B C26B C27B -4(3) . . . . ?
C24B C25B C26B C27B 135.3(18) . . . . ?
C43B C25B C26B C10B -141.7(17) . . . . ?
C24B C25B C26B C10B -2(3) . . . . ?
C9B C10B C26B C25B 0(3) . . . . ?
C11B C10B C26B C25B 140.8(18) . . . . ?
C9B C10B C26B C27B -141.6(18) . . . . ?
C11B C10B C26B C27B -1(2) . . . . ?
C25B C26B C27B C45B 3(3) . . . . ?
C10B C26B C27B C45B 143.4(18) . . . . ?
C25B C26B C27B C28B -145.7(18) . . . . ?
C10B C26B C27B C28B -5(2) . . . . ?
C45B C27B C28B C29B 0(3) . . . . ?
C26B C27B C28B C29B 145.5(17) . . . . ?
C45B C27B C28B C11B -137(2) . . . . ?
C26B C27B C28B C11B 9(2) . . . . ?
C12B C11B C28B C29B 3(3) . . . . ?
C10B C11B C28B C29B -144.7(17) . . . . ?
C12B C11B C28B C27B 139(2) . . . . ?
C10B C11B C28B C27B -9(2) . . . . ?
C27B C28B C29B C30B -136.9(17) . . . . ?
C11B C28B C29B C30B -3(2) . . . . ?
C27B C28B C29B C47B 1(2) . . . . ?
C11B C28B C29B C47B 135.0(17) . . . . ?
C14B C13B C30B C31B -9(3) . . . . ?
C12B C13B C30B C31B -138.0(17) . . . . ?
C14B C13B C30B C29B 130.0(19) . . . . ?
C12B C13B C30B C29B 1(3) . . . . ?
C28B C29B C30B C13B 1(3) . . . . ?
C47B C29B C30B C13B -140(2) . . . . ?
C28B C29B C30B C31B 143.3(17) . . . . ?
C47B C29B C30B C31B 2(2) . . . . ?
C13B C30B C31B C32B 2(3) . . . . ?
C29B C30B C31B C32B -144.9(18) . . . . ?
C13B C30B C31B C48B 147.7(18) . . . . ?
C29B C30B C31B C48B 1(2) . . . . ?
C30B C31B C32B C33B 134.5(19) . . . . ?
C48B C31B C32B C33B -9(2) . . . . ?
C30B C31B C32B C15B 1(3) . . . . ?
C48B C31B C32B C15B -142.9(15) . . . . ?
C14B C15B C32B C31B 4(2) . . . . ?
C16B C15B C32B C31B 138.6(15) . . . . ?
C14B C15B C32B C33B -138.8(17) . . . . ?
C16B C15B C32B C33B -4.6(18) . . . . ?
C31B C32B C33B C50B 7(2) . . . . ?
C15B C32B C33B C50B 145.7(16) . . . . ?
C31B C32B C33B C34B -133.2(17) . . . . ?
C15B C32B C33B C34B 5.4(19) . . . . ?
C17B C16B C34B C35B -3(3) . . . . ?
C15B C16B C34B C35B -145.5(17) . . . . ?
C17B C16B C34B C33B 143.2(17) . . . . ?
C15B C16B C34B C33B 0.9(18) . . . . ?
C50B C33B C34B C35B -1(3) . . . . ?
C32B C33B C34B C35B 139.2(18) . . . . ?
C50B C33B C34B C16B -144.1(16) . . . . ?
C32B C33B C34B C16B -4.1(19) . . . . ?
C16B C34B C35B C36B 3(3) . . . . ?
C33B C34B C35B C36B -135.3(18) . . . . ?
C16B C34B C35B C52B 139.2(17) . . . . ?
C33B C34B C35B C52B 1(3) . . . . ?
C17B C18B C36B C35B 1(3) . . . . ?
C19B C18B C36B C35B 140.7(18) . . . . ?
C17B C18B C36B C37B -137.6(18) . . . . ?
C19B C18B C36B C37B 2(3) . . . . ?
C34B C35B C36B C18B -2(3) . . . . ?
C52B C35B C36B C18B -141.4(19) . . . . ?
C34B C35B C36B C37B 144.6(18) . . . . ?
C52B C35B C36B C37B 5(2) . . . . ?
C18B C36B C37B C38B -1(3) . . . . ?
C35B C36B C37B C38B -145.6(17) . . . . ?
C18B C36B C37B C53B 137.4(19) . . . . ?
C35B C36B C37B C53B -7(2) . . . . ?
C36B C37B C38B C39B 139.3(17) . . . . ?
C53B C37B C38B C39B 2(2) . . . . ?
C36B C37B C38B C20B -2(2) . . . . ?
C53B C37B C38B C20B -139.7(17) . . . . ?
C19B C20B C38B C37B 5(3) . . . . ?
C21B C20B C38B C37B 146.0(17) . . . . ?
C19B C20B C38B C39B -137.8(19) . . . . ?
C21B C20B C38B C39B 3(2) . . . . ?
C37B C38B C39B C40B -4(3) . . . . ?
C20B C38B C39B C40B 140(2) . . . . ?
C37B C38B C39B C22B -147.5(17) . . . . ?
C20B C38B C39B C22B -4(2) . . . . ?
C23B C22B C39B C40B -5(3) . . . . ?
C21B C22B C39B C40B -144.9(18) . . . . ?
C23B C22B C39B C38B 142.2(17) . . . . ?
C21B C22B C39B C38B 3(2) . . . . ?
C38B C39B C40B C41B -133(2) . . . . ?
C22B C39B C40B C41B 6(3) . . . . ?
C38B C39B C40B C54B 3(3) . . . . ?
C22B C39B C40B C54B 141.9(18) . . . . ?
C39B C40B C41B C42B -5(3) . . . . ?
C54B C40B C41B C42B -144.4(19) . . . . ?
C39B C40B C41B C56B 141.3(19) . . . . ?
C54B C40B C41B C56B 2(2) . . . . ?
C56B C41B C42B C43B 0(3) . . . . ?
C40B C41B C42B C43B 139.9(18) . . . . ?
C56B C41B C42B C23B -137.1(18) . . . . ?
C40B C41B C42B C23B 3(3) . . . . ?
C22B C23B C42B C41B -2(3) . . . . ?
C24B C23B C42B C41B 143.8(17) . . . . ?
C22B C23B C42B C43B -142.4(16) . . . . ?
C24B C23B C42B C43B 3.6(19) . . . . ?
C26B C25B C43B C44B 4(3) . . . . ?
C24B C25B C43B C44B -142.5(17) . . . . ?
C26B C25B C43B C42B 144.5(17) . . . . ?
C24B C25B C43B C42B -1.9(19) . . . . ?
C41B C42B C43B C44B 2(2) . . . . ?
C23B C42B C43B C44B 142.7(16) . . . . ?
C41B C42B C43B C25B -141.7(17) . . . . ?
C23B C42B C43B C25B -1(2) . . . . ?
C25B C43B C44B C57B 134.9(17) . . . . ?
C42B C43B C44B C57B -3(3) . . . . ?
C25B C43B C44B C45B -2(2) . . . . ?
C42B C43B C44B C45B -140.5(17) . . . . ?
C26B C27B C45B C44B -1(3) . . . . ?
C28B C27B C45B C44B 139.8(18) . . . . ?
C26B C27B C45B C46B -140.3(18) . . . . ?
C28B C27B C45B C46B 0(3) . . . . ?
C43B C44B C45B C27B 1(3) . . . . ?
C57B C44B C45B C27B -144.9(18) . . . . ?
C43B C44B C45B C46B 143.8(17) . . . . ?
C57B C44B C45B C46B -2(2) . . . . ?
C27B C45B C46B C47B -2(3) . . . . ?
C44B C45B C46B C47B -146.2(17) . . . . ?
C27B C45B C46B C58B 142.2(18) . . . . ?
C44B C45B C46B C58B -2(2) . . . . ?
C58B C46B C47B C48B 2(3) . . . . ?
C45B C46B C47B C48B 141.2(17) . . . . ?
C58B C46B C47B C29B -136.4(18) . . . . ?
C45B C46B C47B C29B 3(3) . . . . ?
C28B C29B C47B C46B -2(3) . . . . ?
C30B C29B C47B C46B 137.9(19) . . . . ?
C28B C29B C47B C48B -144.9(17) . . . . ?
C30B C29B C47B C48B -5(2) . . . . ?
C46B C47B C48B C49B 0(3) . . . . ?
C29B C47B C48B C49B 146.3(17) . . . . ?
C46B C47B C48B C31B -141.5(17) . . . . ?
C29B C47B C48B C31B 5(2) . . . . ?
C32B C31B C48B C49B 3(2) . . . . ?
C30B C31B C48B C49B -146.7(17) . . . . ?
C32B C31B C48B C47B 146.1(16) . . . . ?
C30B C31B C48B C47B -4(2) . . . . ?
C47B C48B C49B C59B 0(2) . . . . ?
C31B C48B C49B C59B 137.8(16) . . . . ?
C47B C48B C49B C50B -133.8(17) . . . . ?
C31B C48B C49B C50B 4(2) . . . . ?
C34B C33B C50B C51B 0(2) . . . . ?
C32B C33B C50B C51B -139.3(16) . . . . ?
C34B C33B C50B C49B 139.9(15) . . . . ?
C32B C33B C50B C49B 1(2) . . . . ?
C48B C49B C50B C33B -7(2) . . . . ?
C59B C49B C50B C33B -146.7(16) . . . . ?
C48B C49B C50B C51B 134.9(18) . . . . ?
C59B C49B C50B C51B -5.3(19) . . . . ?
C33B C50B C51B C52B 2(3) . . . . ?
C49B C50B C51B C52B -140.3(19) . . . . ?
C33B C50B C51B C60B 147.3(17) . . . . ?
C49B C50B C51B C60B 5(2) . . . . ?
C60B C51B C52B C53B -5(3) . . . . ?
C50B C51B C52B C53B 136.8(18) . . . . ?
C60B C51B C52B C35B -143.6(18) . . . . ?
C50B C51B C52B C35B -2(3) . . . . ?
C34B C35B C52B C51B 0(2) . . . . ?
C36B C35B C52B C51B 140.5(18) . . . . ?
C34B C35B C52B C53B -142.2(17) . . . . ?
C36B C35B C52B C53B -2(2) . . . . ?
C51B C52B C53B C54B 3(3) . . . . ?
C35B C52B C53B C54B 142.4(18) . . . . ?
C51B C52B C53B C37B -141.8(17) . . . . ?
C35B C52B C53B C37B -2.0(19) . . . . ?
C38B C37B C53B C54B 2(3) . . . . ?
C36B C37B C53B C54B -135.8(19) . . . . ?
C38B C37B C53B C52B 143.4(16) . . . . ?
C36B C37B C53B C52B 6(2) . . . . ?
C52B C53B C54B C55B -3(3) . . . . ?
C37B C53B C54B C55B 132.7(18) . . . . ?
C52B C53B C54B C40B -138.5(17) . . . . ?
C37B C53B C54B C40B -3(3) . . . . ?
C39B C40B C54B C53B 1(3) . . . . ?
C41B C40B C54B C53B 142.8(19) . . . . ?
C39B C40B C54B C55B -138.9(19) . . . . ?
C41B C40B C54B C55B 3(2) . . . . ?
C53B C54B C55B C60B 5(3) . . . . ?
C40B C54B C55B C60B 143.8(19) . . . . ?
C53B C54B C55B C56B -145.4(18) . . . . ?
C40B C54B C55B C56B -7(2) . . . . ?
C42B C41B C56B C57B -1(3) . . . . ?
C40B C41B C56B C57B -145.1(17) . . . . ?
C42B C41B C56B C55B 138(2) . . . . ?
C40B C41B C56B C55B -7(2) . . . . ?
C60B C55B C56B C57B 0(3) . . . . ?
C54B C55B C56B C57B 148.1(17) . . . . ?
C60B C55B C56B C41B -140(2) . . . . ?
C54B C55B C56B C41B 8(2) . . . . ?
C41B C56B C57B C44B 0(2) . . . . ?
C55B C56B C57B C44B -136.7(17) . . . . ?
C41B C56B C57B C58B 135.7(17) . . . . ?
C55B C56B C57B C58B -1(2) . . . . ?
C43B C44B C57B C56B 3(3) . . . . ?
C45B C44B C57B C56B 143.0(16) . . . . ?
C43B C44B C57B C58B -135.2(18) . . . . ?
C45B C44B C57B C58B 5(2) . . . . ?
C47B C46B C58B C59B -3(3) . . . . ?
C45B C46B C58B C59B -143.8(17) . . . . ?
C47B C46B C58B C57B 145.7(17) . . . . ?
C45B C46B C58B C57B 5(2) . . . . ?
C56B C57B C58B C59B 1(3) . . . . ?
C44B C57B C58B C59B 138.2(18) . . . . ?
C56B C57B C58B C46B -144.1(16) . . . . ?
C44B C57B C58B C46B -7(2) . . . . ?
C46B C58B C59B C60B 140.3(16) . . . . ?
C57B C58B C59B C60B 0(3) . . . . ?
C46B C58B C59B C49B 3(2) . . . . ?
C57B C58B C59B C49B -137.5(17) . . . . ?
C48B C49B C59B C58B -1(2) . . . . ?
C50B C49B C59B C58B 141.7(16) . . . . ?
C48B C49B C59B C60B -139.3(16) . . . . ?
C50B C49B C59B C60B 3.4(18) . . . . ?
C54B C55B C60B C51B -8(3) . . . . ?
C56B C55B C60B C51B 135.7(19) . . . . ?
C54B C55B C60B C59B -143.0(18) . . . . ?
C56B C55B C60B C59B 1(3) . . . . ?
C52B C51B C60B C55B 8(3) . . . . ?
C50B C51B C60B C55B -141.9(18) . . . . ?
C52B C51B C60B C59B 147.0(17) . . . . ?
C50B C51B C60B C59B -3(2) . . . . ?
C58B C59B C60B C55B -1(2) . . . . ?
C49B C59B C60B C55B 140.2(17) . . . . ?
C58B C59B C60B C51B -141.4(17) . . . . ?
C49B C59B C60B C51B 0(2) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.750 0.078 0.250 18 0 ' '
2 0.795 0.500 0.795 850 217 ' '
3 0.141 0.317 0.849 22 1 ' '
4 0.359 0.317 0.651 22 1 ' '
5 0.641 0.683 0.349 23 1 ' '
6 0.859 0.683 0.151 22 1 ' '
7 0.250 0.921 0.750 18 0 ' '
