#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/66/7106624.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_7106624
loop_
_publ_author_name
'Hiromitsu Maeda'
'Yoshitaka Terashima'
_publ_section_title
;
 Solvent-dependent supramolecular assemblies based on multiple noncovalent
 interactions such as hydrogen bonding and p-p stacking of p-conjugated
 anion-responsive acyclic oligopyrroles
;
_journal_name_full               Chem.Commun.
_journal_page_first              7620
_journal_paper_doi               10.1039/c1cc12827b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C90.5 H85 B2 F4 N8 O22.5'
_chemical_formula_weight         1742.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                91.432(14)
_cell_angle_beta                 99.301(12)
_cell_angle_gamma                103.498(11)
_cell_formula_units_Z            2
_cell_length_a                   10.755(3)
_cell_length_b                   16.694(6)
_cell_length_c                   23.830(9)
_cell_measurement_temperature    123(2)
_cell_volume                     4097(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2020
_diffrn_reflns_av_sigmaI/netI    0.3532
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25615
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_correction_T_min  0.9190
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         11827
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.2325
_refine_ls_R_factor_gt           0.0897
_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/[s²(Fo²)+(0.0005P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.2286
_reflns_number_gt                3493
_reflns_number_total             11827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12827b.txt
_cod_data_source_block           00201mae
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C90.50 H85 B2 F4 N8 O22.50'
_cod_database_code               7106624
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
C1 C -1.1058(7) 0.0147(5) 0.6189(3) 0.047(2) Uani 1 1 d . . .
C2 C -1.0800(7) -0.0310(5) 0.5759(4) 0.060(2) Uani 1 1 d . . .
H1 H -1.1406 -0.0756 0.5536 0.072 Uiso 1 1 calc R . .
C3 C -0.9503(6) -0.0021(5) 0.5698(4) 0.063(3) Uani 1 1 d . . .
H2 H -0.9069 -0.0233 0.5433 0.076 Uiso 1 1 calc R . .
C4 C -0.8980(7) 0.0629(5) 0.6095(3) 0.048(2) Uani 1 1 d . . .
C5 C -0.7701(7) 0.1142(5) 0.6206(4) 0.050(2) Uani 1 1 d . . .
C6 C -0.6788(7) 0.1047(5) 0.5877(4) 0.056(2) Uani 1 1 d . . .
H3 H -0.7021 0.0648 0.5564 0.068 Uiso 1 1 calc R . .
C7 C -0.5521(7) 0.1540(5) 0.6009(4) 0.047(2) Uani 1 1 d . . .
C8 C -0.4582(7) 0.1485(5) 0.5661(4) 0.050(2) Uani 1 1 d . . .
C9 C -0.4725(7) 0.1028(5) 0.5164(4) 0.058(2) Uani 1 1 d . . .
H4 H -0.5512 0.0673 0.4973 0.070 Uiso 1 1 calc R . .
C10 C -0.3537(7) 0.1164(5) 0.4982(4) 0.056(2) Uani 1 1 d . . .
H5 H -0.3359 0.0925 0.4647 0.068 Uiso 1 1 calc R . .
C11 C -0.2663(7) 0.1716(5) 0.5383(4) 0.051(2) Uani 1 1 d . . .
N1 N -0.9920(5) 0.0726(4) 0.6405(3) 0.0534(18) Uani 1 1 d . . .
H6 H -0.9814 0.1093 0.6691 0.064 Uiso 1 1 calc R . .
N2 N -0.3297(5) 0.1897(4) 0.5799(3) 0.0497(18) Uani 1 1 d . . .
H7 H -0.2943 0.2224 0.6106 0.060 Uiso 1 1 calc R . .
O1 O -0.7422(4) 0.1705(3) 0.6624(2) 0.0534(15) Uani 1 1 d . . .
O2 O -0.5191(4) 0.2084(3) 0.6433(3) 0.0584(16) Uani 1 1 d . . .
B1 B -0.6113(9) 0.2255(7) 0.6797(5) 0.061(3) Uani 1 1 d . . .
F1 F -0.6181(4) 0.3039(3) 0.6737(3) 0.101(2) Uani 1 1 d . . .
F2 F -0.5694(4) 0.2089(4) 0.7334(2) 0.100(2) Uani 1 1 d . . .
C12 C -1.2262(6) 0.0097(5) 0.6409(3) 0.045(2) Uani 1 1 d . . .
C13 C -1.3298(6) -0.0570(5) 0.6220(4) 0.056(2) Uani 1 1 d . . .
H8 H -1.3209 -0.0987 0.5961 0.068 Uiso 1 1 calc R . .
C14 C -1.4469(7) -0.0626(5) 0.6410(4) 0.064(3) Uani 1 1 d . . .
H9 H -1.5176 -0.1086 0.6280 0.077 Uiso 1 1 calc R . .
C15 C -1.4619(7) -0.0037(5) 0.6776(3) 0.047(2) Uani 1 1 d . . .
C16 C -1.3586(7) 0.0625(5) 0.6976(4) 0.056(2) Uani 1 1 d . . .
H10 H -1.3677 0.1034 0.7240 0.067 Uiso 1 1 calc R . .
C17 C -1.2397(7) 0.0687(5) 0.6783(4) 0.053(2) Uani 1 1 d . . .
H11 H -1.1686 0.1143 0.6915 0.064 Uiso 1 1 calc R . .
N3 N -1.5763(5) -0.0084(4) 0.7007(3) 0.0520(18) Uani 1 1 d . . .
H12 H -1.5703 0.0225 0.7319 0.062 Uiso 1 1 calc R . .
C18 C -1.6964(7) -0.0576(5) 0.6778(4) 0.054(2) Uani 1 1 d . . .
O3 O -1.7197(5) -0.1031(4) 0.6375(3) 0.0663(18) Uani 1 1 d . . .
C19 C -1.7967(7) -0.0529(5) 0.7159(4) 0.053(2) Uani 1 1 d . . .
C20 C -1.9090(7) -0.1179(5) 0.7048(4) 0.062(3) Uani 1 1 d . . .
H13 H -1.9218 -0.1585 0.6744 0.074 Uiso 1 1 calc R . .
C21 C -2.0015(8) -0.1201(5) 0.7407(4) 0.061(2) Uani 1 1 d . . .
C22 C -1.9858(7) -0.0624(5) 0.7835(4) 0.056(2) Uani 1 1 d . . .
C23 C -1.8746(7) 0.0026(5) 0.7922(4) 0.055(2) Uani 1 1 d . . .
C24 C -1.7836(7) 0.0071(5) 0.7567(4) 0.051(2) Uani 1 1 d . . .
H14 H -1.7109 0.0532 0.7612 0.061 Uiso 1 1 calc R . .
O4 O -2.1133(5) -0.1823(4) 0.7345(3) 0.081(2) Uani 1 1 d . . .
C25 C -2.1565(8) -0.2250(6) 0.6803(4) 0.086(3) Uani 1 1 d . . .
H15 H -2.1471 -0.1855 0.6506 0.129 Uiso 1 1 calc R . .
H16 H -2.2480 -0.2542 0.6769 0.129 Uiso 1 1 calc R . .
H17 H -2.1044 -0.2649 0.6757 0.129 Uiso 1 1 calc R . .
O5 O -2.0715(5) -0.0696(3) 0.8208(2) 0.0585(15) Uani 1 1 d . . .
C26 C -2.1677(7) -0.0242(5) 0.8046(4) 0.075(3) Uani 1 1 d . . .
H18 H -2.1249 0.0332 0.7996 0.112 Uiso 1 1 calc R . .
H19 H -2.2212 -0.0257 0.8343 0.112 Uiso 1 1 calc R . .
H20 H -2.2227 -0.0491 0.7686 0.112 Uiso 1 1 calc R . .
O6 O -1.8676(5) 0.0595(4) 0.8339(3) 0.0657(17) Uani 1 1 d . . .
C27 C -1.7635(7) 0.1324(5) 0.8401(4) 0.081(3) Uani 1 1 d . . .
H21 H -1.6803 0.1171 0.8495 0.121 Uiso 1 1 calc R . .
H22 H -1.7725 0.1698 0.8708 0.121 Uiso 1 1 calc R . .
H23 H -1.7665 0.1602 0.8043 0.121 Uiso 1 1 calc R . .
C28 C -0.1276(6) 0.2031(4) 0.5383(4) 0.0440(19) Uani 1 1 d . . .
C29 C -0.0793(6) 0.1882(5) 0.4904(4) 0.053(2) Uani 1 1 d . . .
H24 H -0.1367 0.1580 0.4583 0.064 Uiso 1 1 calc R . .
C30 C 0.0523(7) 0.2164(5) 0.4876(4) 0.057(2) Uani 1 1 d . . .
H25 H 0.0834 0.2067 0.4535 0.068 Uiso 1 1 calc R . .
C31 C 0.1358(6) 0.2578(5) 0.5338(4) 0.048(2) Uani 1 1 d . . .
C32 C 0.0902(6) 0.2739(5) 0.5832(4) 0.051(2) Uani 1 1 d . . .
H26 H 0.1485 0.3034 0.6153 0.062 Uiso 1 1 calc R . .
C33 C -0.0442(6) 0.2460(5) 0.5855(4) 0.056(2) Uani 1 1 d . . .
H27 H -0.0765 0.2567 0.6191 0.067 Uiso 1 1 calc R . .
N4 N 0.2712(5) 0.2900(4) 0.5368(3) 0.0511(18) Uani 1 1 d . . .
H28 H 0.3156 0.3151 0.5693 0.061 Uiso 1 1 calc R . .
C34 C 0.3380(7) 0.2852(5) 0.4935(4) 0.051(2) Uani 1 1 d . . .
O7 O 0.2974(4) 0.2419(4) 0.4502(3) 0.0642(17) Uani 1 1 d . . .
C35 C 0.4765(6) 0.3394(5) 0.5044(4) 0.046(2) Uani 1 1 d . . .
C36 C 0.5590(6) 0.3175(5) 0.4715(3) 0.051(2) Uani 1 1 d . . .
H29 H 0.5313 0.2710 0.4448 0.061 Uiso 1 1 calc R . .
C37 C 0.6879(7) 0.3680(5) 0.4795(3) 0.048(2) Uani 1 1 d . . .
C38 C 0.7230(6) 0.4352(5) 0.5169(4) 0.048(2) Uani 1 1 d . . .
C39 C 0.6365(7) 0.4559(5) 0.5489(4) 0.054(2) Uani 1 1 d . . .
C40 C 0.5095(7) 0.4081(5) 0.5416(4) 0.052(2) Uani 1 1 d . . .
H30 H 0.4476 0.4226 0.5616 0.062 Uiso 1 1 calc R . .
O8 O 0.7774(4) 0.3539(3) 0.4487(3) 0.0637(17) Uani 1 1 d . . .
C41 C 0.7378(7) 0.2910(5) 0.4047(4) 0.061(2) Uani 1 1 d . . .
H31 H 0.7035 0.2383 0.4205 0.091 Uiso 1 1 calc R . .
H32 H 0.8122 0.2870 0.3868 0.091 Uiso 1 1 calc R . .
H33 H 0.6701 0.3039 0.3761 0.091 Uiso 1 1 calc R . .
O9 O 0.8524(4) 0.4778(3) 0.5278(3) 0.0580(16) Uani 1 1 d . . .
C42 C 0.8791(7) 0.5587(5) 0.5072(4) 0.069(3) Uani 1 1 d . . .
H34 H 0.8634 0.5545 0.4655 0.103 Uiso 1 1 calc R . .
H35 H 0.9699 0.5869 0.5214 0.103 Uiso 1 1 calc R . .
H36 H 0.8222 0.5902 0.5208 0.103 Uiso 1 1 calc R . .
O10 O 0.6821(4) 0.5243(3) 0.5844(3) 0.0591(16) Uani 1 1 d . . .
C43 C 0.5974(8) 0.5459(5) 0.6172(4) 0.066(3) Uani 1 1 d . . .
H37 H 0.5261 0.5613 0.5922 0.098 Uiso 1 1 calc R . .
H38 H 0.6443 0.5928 0.6439 0.098 Uiso 1 1 calc R . .
H39 H 0.5623 0.4989 0.6385 0.098 Uiso 1 1 calc R . .
C44 C 0.0806(7) 0.4234(5) 0.8957(4) 0.047(2) Uani 1 1 d . . .
C45 C 0.0340(7) 0.4074(5) 0.9466(4) 0.054(2) Uani 1 1 d . . .
H40 H 0.0701 0.3801 0.9773 0.065 Uiso 1 1 calc R . .
C46 C -0.0757(7) 0.4393(5) 0.9440(4) 0.062(3) Uani 1 1 d . . .
H41 H -0.1281 0.4368 0.9727 0.075 Uiso 1 1 calc R . .
C47 C -0.0949(7) 0.4740(5) 0.8940(4) 0.046(2) Uani 1 1 d . . .
C48 C -0.1931(8) 0.5133(5) 0.8712(4) 0.054(2) Uani 1 1 d . . .
C49 C -0.2806(7) 0.5305(5) 0.9027(4) 0.052(2) Uani 1 1 d . . .
H42 H -0.2767 0.5156 0.9411 0.063 Uiso 1 1 calc R . .
C50 C -0.3725(8) 0.5687(5) 0.8793(4) 0.058(2) Uani 1 1 d . . .
C51 C -0.4619(7) 0.5936(5) 0.9103(4) 0.045(2) Uani 1 1 d . . .
C52 C -0.4696(8) 0.5892(5) 0.9659(4) 0.064(2) Uani 1 1 d . . .
H43 H -0.4120 0.5692 0.9934 0.076 Uiso 1 1 calc R . .
C53 C -0.5775(7) 0.6193(5) 0.9774(4) 0.069(3) Uani 1 1 d . . .
H44 H -0.6052 0.6235 1.0130 0.083 Uiso 1 1 calc R . .
C54 C -0.6321(7) 0.6406(5) 0.9260(4) 0.055(2) Uani 1 1 d . . .
N5 N 0.0008(5) 0.4635(4) 0.8631(3) 0.0538(18) Uani 1 1 d . . .
H45 H 0.0083 0.4798 0.8288 0.065 Uiso 1 1 calc R . .
N6 N -0.5643(6) 0.6261(4) 0.8853(3) 0.0522(18) Uani 1 1 d . . .
H46 H -0.5819 0.6356 0.8491 0.063 Uiso 1 1 calc R . .
O11 O -0.1973(4) 0.5318(3) 0.8174(3) 0.0562(15) Uani 1 1 d . . .
O12 O -0.3841(5) 0.5888(3) 0.8250(3) 0.0598(16) Uani 1 1 d . . .
B2 B -0.3076(10) 0.5598(7) 0.7876(5) 0.058(3) Uani 1 1 d . . .
F3 F -0.2637(4) 0.6229(3) 0.7548(2) 0.0736(15) Uani 1 1 d . . .
F4 F -0.3858(4) 0.4931(3) 0.7527(2) 0.0659(14) Uani 1 1 d . . .
C55 C 0.1961(7) 0.4065(5) 0.8791(4) 0.047(2) Uani 1 1 d . . .
C56 C 0.2524(7) 0.3496(5) 0.9075(4) 0.052(2) Uani 1 1 d . . .
H47 H 0.2150 0.3223 0.9375 0.063 Uiso 1 1 calc R . .
C57 C 0.3638(6) 0.3316(5) 0.8928(3) 0.046(2) Uani 1 1 d . . .
H48 H 0.4034 0.2937 0.9136 0.055 Uiso 1 1 calc R . .
C58 C 0.4159(6) 0.3683(5) 0.8486(4) 0.047(2) Uani 1 1 d . . .
C59 C 0.3592(6) 0.4249(5) 0.8193(4) 0.052(2) Uani 1 1 d . . .
H49 H 0.3946 0.4507 0.7884 0.062 Uiso 1 1 calc R . .
C60 C 0.2506(7) 0.4437(5) 0.8354(4) 0.057(2) Uani 1 1 d . . .
H50 H 0.2131 0.4834 0.8156 0.069 Uiso 1 1 calc R . .
N7 N 0.5267(5) 0.3526(4) 0.8294(3) 0.0503(18) Uani 1 1 d . . .
H51 H 0.5544 0.3816 0.8016 0.060 Uiso 1 1 calc R . .
C61 C 0.5937(8) 0.2974(6) 0.8498(4) 0.065(3) Uani 1 1 d . . .
O13 O 0.5700(7) 0.2544(5) 0.8880(4) 0.121(3) Uani 1 1 d . . .
C62 C 0.7012(7) 0.2890(5) 0.8178(4) 0.047(2) Uani 1 1 d . . .
C63 C 0.7892(7) 0.2481(5) 0.8463(4) 0.051(2) Uani 1 1 d . . .
H52 H 0.7853 0.2323 0.8841 0.061 Uiso 1 1 calc R . .
C64 C 0.8849(7) 0.2310(4) 0.8164(4) 0.044(2) Uani 1 1 d . . .
C65 C 0.8889(7) 0.2534(5) 0.7633(4) 0.051(2) Uani 1 1 d . . .
C66 C 0.8003(7) 0.2958(5) 0.7353(4) 0.045(2) Uani 1 1 d . . .
C67 C 0.7081(7) 0.3136(4) 0.7646(4) 0.047(2) Uani 1 1 d . . .
H53 H 0.6488 0.3435 0.7471 0.057 Uiso 1 1 calc R . .
O14 O 0.9743(5) 0.1911(3) 0.8405(3) 0.0583(15) Uani 1 1 d . . .
C68 C 0.9675(8) 0.1667(6) 0.8959(4) 0.074(3) Uani 1 1 d . . .
H54 H 0.9819 0.2156 0.9219 0.111 Uiso 1 1 calc R . .
H55 H 1.0342 0.1365 0.9078 0.111 Uiso 1 1 calc R . .
H56 H 0.8815 0.1309 0.8967 0.111 Uiso 1 1 calc R . .
O15 O 0.9763(4) 0.2307(3) 0.7314(2) 0.0544(15) Uani 1 1 d . . .
C69 C 1.1054(6) 0.2858(5) 0.7467(4) 0.068(3) Uani 1 1 d . . .
H57 H 1.0990 0.3432 0.7439 0.102 Uiso 1 1 calc R . .
H58 H 1.1612 0.2734 0.7206 0.102 Uiso 1 1 calc R . .
H59 H 1.1427 0.2776 0.7858 0.102 Uiso 1 1 calc R . .
O16 O 0.8148(4) 0.3145(3) 0.6821(2) 0.0499(14) Uani 1 1 d . . .
C70 C 0.7542(7) 0.3775(5) 0.6603(4) 0.059(2) Uani 1 1 d . . .
H60 H 0.6612 0.3538 0.6475 0.088 Uiso 1 1 calc R . .
H61 H 0.7935 0.4008 0.6282 0.088 Uiso 1 1 calc R . .
H62 H 0.7662 0.4211 0.6904 0.088 Uiso 1 1 calc R . .
C71 C -0.7503(7) 0.6724(5) 0.9131(4) 0.059(2) Uani 1 1 d . . .
C72 C -0.7908(8) 0.7059(5) 0.9601(4) 0.065(3) Uani 1 1 d . . .
H63 H -0.7408 0.7101 0.9972 0.078 Uiso 1 1 calc R . .
C73 C -0.9054(7) 0.7326(5) 0.9510(4) 0.063(2) Uani 1 1 d . . .
H64 H -0.9336 0.7557 0.9821 0.076 Uiso 1 1 calc R . .
C74 C -0.9780(7) 0.7256(5) 0.8971(4) 0.056(2) Uani 1 1 d . . .
C75 C -0.9379(7) 0.6926(5) 0.8522(4) 0.059(2) Uani 1 1 d . . .
H65 H -0.9866 0.6886 0.8148 0.070 Uiso 1 1 calc R . .
C76 C -0.8242(7) 0.6649(5) 0.8621(4) 0.066(3) Uani 1 1 d . . .
H66 H -0.7986 0.6396 0.8312 0.079 Uiso 1 1 calc R . .
N8 N -1.0946(5) 0.7530(4) 0.8862(3) 0.0574(19) Uani 1 1 d . . .
H67 H -1.1187 0.7678 0.8517 0.069 Uiso 1 1 calc R . .
C77 C -1.1708(8) 0.7577(5) 0.9253(5) 0.060(3) Uani 1 1 d . . .
O17 O -1.1525(5) 0.7360(4) 0.9736(3) 0.0645(17) Uani 1 1 d . . .
C78 C -1.2846(8) 0.7924(6) 0.9047(5) 0.067(3) Uani 1 1 d . . .
C79 C -1.3368(9) 0.8257(6) 0.9473(5) 0.080(3) Uani 1 1 d . . .
H68 H -1.3061 0.8210 0.9865 0.096 Uiso 1 1 calc R . .
C80 C -1.4354(10) 0.8660(7) 0.9304(6) 0.090(3) Uani 1 1 d . . .
C81 C -1.4829(10) 0.8713(7) 0.8768(6) 0.087(4) Uani 1 1 d . . .
C82 C -1.4387(10) 0.8311(7) 0.8333(6) 0.087(4) Uani 1 1 d . . .
C83 C -1.3369(7) 0.7934(5) 0.8492(5) 0.070(3) Uani 1 1 d . . .
H69 H -1.3037 0.7680 0.8206 0.084 Uiso 1 1 calc R . .
O18 O -1.4880(8) 0.9051(5) 0.9695(4) 0.126(3) Uani 1 1 d . . .
C84 C -1.4473(14) 0.8979(9) 1.0293(6) 0.154(6) Uani 1 1 d . . .
H70 H -1.4603 0.8394 1.0371 0.230 Uiso 1 1 calc R . .
H71 H -1.4986 0.9238 1.0513 0.230 Uiso 1 1 calc R . .
H72 H -1.3551 0.9255 1.0403 0.230 Uiso 1 1 calc R . .
O19 O -1.5695(6) 0.9190(5) 0.8621(4) 0.113(3) Uani 1 1 d . . .
C85 C -1.7019(8) 0.8774(7) 0.8635(7) 0.145(7) Uani 1 1 d . . .
H73 H -1.7315 0.8331 0.8331 0.218 Uiso 1 1 calc R . .
H74 H -1.7567 0.9169 0.8578 0.218 Uiso 1 1 calc R . .
H75 H -1.7077 0.8538 0.9005 0.218 Uiso 1 1 calc R . .
O20 O -1.4989(6) 0.8344(5) 0.7807(4) 0.101(3) Uani 1 1 d . . .
C86 C -1.4635(11) 0.7859(7) 0.7366(5) 0.112(5) Uani 1 1 d . . .
H76 H -1.3712 0.8066 0.7349 0.168 Uiso 1 1 calc R . .
H77 H -1.5155 0.7907 0.6997 0.168 Uiso 1 1 calc R . .
H78 H -1.4799 0.7278 0.7458 0.168 Uiso 1 1 calc R . .
C87 C 0.1025(14) 0.4912(9) 0.6477(7) 0.077(5) Uani 0.684(8) 1 d PD A 1
H85 H 0.1762 0.4727 0.6682 0.115 Uiso 0.684(8) 1 calc PR A 1
H86 H 0.1340 0.5353 0.6233 0.115 Uiso 0.684(8) 1 calc PR A 1
H87 H 0.0426 0.4448 0.6241 0.115 Uiso 0.684(8) 1 calc PR A 1
C88 C 0.0335(14) 0.5233(9) 0.6895(5) 0.086(7) Uani 0.684(8) 1 d PD A 1
C89 C -0.0268(12) 0.5955(8) 0.6813(7) 0.084(5) Uani 0.684(8) 1 d PD A 1
H82 H -0.0378 0.6171 0.7183 0.127 Uiso 0.684(8) 1 calc PR A 1
H83 H -0.1116 0.5778 0.6565 0.127 Uiso 0.684(8) 1 calc PR A 1
H84 H 0.0297 0.6388 0.6636 0.127 Uiso 0.684(8) 1 calc PR A 1
O21 O 0.0422(9) 0.4984(7) 0.7443(4) 0.082(4) Uani 0.684(8) 1 d PD A 1
O22 O -1.4701(6) 0.0699(4) 0.8179(3) 0.087(2) Uani 1 1 d D . .
H97 H -1.422(9) 0.080(7) 0.859(2) 0.15(5) Uiso 1 1 d D . .
O23 O -0.003(2) -0.0367(10) -0.0292(10) 0.153(8) Uani 0.50 1 d PD B -1
C93 C -0.115(3) 0.010(2) -0.0157(17) 0.173(13) Uiso 0.50 1 d PD B -1
C94 C -0.108(4) 0.043(2) 0.047(2) 0.196(16) Uiso 0.50 1 d P B -1
C95 C -0.214(2) 0.0311(15) -0.0359(12) 0.119(8) Uiso 0.50 1 d P B -1
O24 O 0.295(2) 0.6004(15) 0.7516(10) 0.154(14) Uani 0.316(8) 1 d PD A 2
C91 C 0.227(2) 0.546(2) 0.7034(14) 0.119(14) Uiso 0.316(8) 1 d PD A 2
C90 C 0.321(3) 0.5142(18) 0.6721(12) 0.098(11) Uiso 0.316(8) 1 d PD A 2
H94 H 0.4106 0.5399 0.6903 0.147 Uiso 0.316(8) 1 calc PR A 2
H95 H 0.3082 0.5285 0.6323 0.147 Uiso 0.316(8) 1 calc PR A 2
H96 H 0.3053 0.4541 0.6735 0.147 Uiso 0.316(8) 1 calc PR A 2
C92 C 0.0799(18) 0.531(3) 0.699(2) 0.11(3) Uani 0.316(8) 1 d PD A 2
H91 H 0.0390 0.5194 0.6585 0.171 Uiso 0.316(8) 1 calc PR A 2
H92 H 0.0586 0.5796 0.7142 0.171 Uiso 0.316(8) 1 calc PR A 2
H93 H 0.0479 0.4830 0.7201 0.171 Uiso 0.316(8) 1 calc PR A 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'
N N 0.0061 0.0033 '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'
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
C2 C1 N1 107.1(7) . . ?
C2 C1 C12 130.3(7) . . ?
N1 C1 C12 122.6(8) . . ?
C1 C2 C3 109.3(7) . . ?
C1 C2 H1 125.3 . . ?
C3 C2 H1 125.3 . . ?
C4 C3 C2 106.6(8) . . ?
C4 C3 H2 126.7 . . ?
C2 C3 H2 126.7 . . ?
C3 C4 N1 108.6(6) . . ?
C3 C4 C5 129.2(8) . . ?
N1 C4 C5 122.2(8) . . ?
O1 C5 C6 121.4(6) . . ?
O1 C5 C4 117.6(7) . . ?
C6 C5 C4 121.0(8) . . ?
C5 C6 C7 119.8(8) . . ?
C5 C6 H3 120.1 . . ?
C7 C6 H3 120.1 . . ?
O2 C7 C6 120.8(7) . . ?
O2 C7 C8 118.2(6) . . ?
C6 C7 C8 121.0(8) . . ?
C9 C8 N2 107.2(7) . . ?
C9 C8 C7 129.4(7) . . ?
N2 C8 C7 123.4(8) . . ?
C8 C9 C10 109.0(7) . . ?
C8 C9 H4 125.5 . . ?
C10 C9 H4 125.5 . . ?
C11 C10 C9 106.5(8) . . ?
C11 C10 H5 126.7 . . ?
C9 C10 H5 126.7 . . ?
N2 C11 C10 108.3(6) . . ?
N2 C11 C28 124.9(7) . . ?
C10 C11 C28 126.8(8) . . ?
C4 N1 C1 108.4(7) . . ?
C4 N1 H6 125.8 . . ?
C1 N1 H6 125.8 . . ?
C11 N2 C8 108.9(7) . . ?
C11 N2 H7 125.5 . . ?
C8 N2 H7 125.5 . . ?
C5 O1 B1 122.8(7) . . ?
C7 O2 B1 123.4(6) . . ?
F1 B1 F2 114.3(10) . . ?
F1 B1 O1 109.3(8) . . ?
F2 B1 O1 106.1(8) . . ?
F1 B1 O2 107.3(8) . . ?
F2 B1 O2 108.2(8) . . ?
O1 B1 O2 111.7(8) . . ?
C17 C12 C13 119.7(7) . . ?
C17 C12 C1 122.1(7) . . ?
C13 C12 C1 118.2(7) . . ?
C12 C13 C14 119.7(8) . . ?
C12 C13 H8 120.2 . . ?
C14 C13 H8 120.2 . . ?
C15 C14 C13 121.1(7) . . ?
C15 C14 H9 119.4 . . ?
C13 C14 H9 119.4 . . ?
C14 C15 C16 119.8(7) . . ?
C14 C15 N3 123.6(7) . . ?
C16 C15 N3 116.5(8) . . ?
C15 C16 C17 119.3(8) . . ?
C15 C16 H10 120.3 . . ?
C17 C16 H10 120.3 . . ?
C12 C17 C16 120.4(7) . . ?
C12 C17 H11 119.8 . . ?
C16 C17 H11 119.8 . . ?
C18 N3 C15 124.8(7) . . ?
C18 N3 H12 117.6 . . ?
C15 N3 H12 117.6 . . ?
O3 C18 N3 125.9(8) . . ?
O3 C18 C19 122.5(6) . . ?
N3 C18 C19 111.3(8) . . ?
C24 C19 C20 120.8(8) . . ?
C24 C19 C18 125.0(7) . . ?
C20 C19 C18 114.2(8) . . ?
C19 C20 C21 117.0(9) . . ?
C19 C20 H13 121.5 . . ?
C21 C20 H13 121.5 . . ?
C22 C21 O4 115.8(8) . . ?
C22 C21 C20 122.4(8) . . ?
O4 C21 C20 121.8(8) . . ?
C21 C22 O5 121.3(7) . . ?
C21 C22 C23 118.9(8) . . ?
O5 C22 C23 119.6(8) . . ?
O6 C23 C24 124.2(7) . . ?
O6 C23 C22 115.9(8) . . ?
C24 C23 C22 119.8(8) . . ?
C19 C24 C23 120.8(7) . . ?
C19 C24 H14 119.6 . . ?
C23 C24 H14 119.6 . . ?
C21 O4 C25 116.8(7) . . ?
O4 C25 H15 109.5 . . ?
O4 C25 H16 109.5 . . ?
H15 C25 H16 109.5 . . ?
O4 C25 H17 109.5 . . ?
H15 C25 H17 109.5 . . ?
H16 C25 H17 109.5 . . ?
C22 O5 C26 111.7(6) . . ?
O5 C26 H18 109.5 . . ?
O5 C26 H19 109.5 . . ?
H18 C26 H19 109.5 . . ?
O5 C26 H20 109.5 . . ?
H18 C26 H20 109.5 . . ?
H19 C26 H20 109.5 . . ?
C23 O6 C27 118.1(7) . . ?
O6 C27 H21 109.5 . . ?
O6 C27 H22 109.5 . . ?
H21 C27 H22 109.5 . . ?
O6 C27 H23 109.5 . . ?
H21 C27 H23 109.5 . . ?
H22 C27 H23 109.5 . . ?
C29 C28 C33 119.5(7) . . ?
C29 C28 C11 118.6(7) . . ?
C33 C28 C11 121.9(8) . . ?
C28 C29 C30 121.5(8) . . ?
C28 C29 H24 119.2 . . ?
C30 C29 H24 119.2 . . ?
C31 C30 C29 119.7(8) . . ?
C31 C30 H25 120.2 . . ?
C29 C30 H25 120.2 . . ?
C30 C31 C32 120.3(7) . . ?
C30 C31 N4 125.6(8) . . ?
C32 C31 N4 114.0(7) . . ?
C31 C32 C33 119.7(7) . . ?
C31 C32 H26 120.1 . . ?
C33 C32 H26 120.1 . . ?
C28 C33 C32 119.2(8) . . ?
C28 C33 H27 120.4 . . ?
C32 C33 H27 120.4 . . ?
C34 N4 C31 125.3(7) . . ?
C34 N4 H28 117.4 . . ?
C31 N4 H28 117.4 . . ?
O7 C34 N4 125.5(7) . . ?
O7 C34 C35 120.5(8) . . ?
N4 C34 C35 114.0(8) . . ?
C40 C35 C36 124.0(7) . . ?
C40 C35 C34 120.6(8) . . ?
C36 C35 C34 115.2(8) . . ?
C35 C36 C37 116.7(8) . . ?
C35 C36 H29 121.6 . . ?
C37 C36 H29 121.6 . . ?
C38 C37 O8 117.6(6) . . ?
C38 C37 C36 120.0(8) . . ?
O8 C37 C36 122.3(7) . . ?
C37 C38 O9 118.3(7) . . ?
C37 C38 C39 121.6(6) . . ?
O9 C38 C39 119.7(7) . . ?
O10 C39 C38 116.3(6) . . ?
O10 C39 C40 124.1(8) . . ?
C38 C39 C40 119.6(8) . . ?
C35 C40 C39 117.9(8) . . ?
C35 C40 H30 121.0 . . ?
C39 C40 H30 121.0 . . ?
C37 O8 C41 118.3(5) . . ?
O8 C41 H31 109.5 . . ?
O8 C41 H32 109.5 . . ?
H31 C41 H32 109.5 . . ?
O8 C41 H33 109.5 . . ?
H31 C41 H33 109.5 . . ?
H32 C41 H33 109.5 . . ?
C38 O9 C42 115.2(6) . . ?
O9 C42 H34 109.5 . . ?
O9 C42 H35 109.5 . . ?
H34 C42 H35 109.5 . . ?
O9 C42 H36 109.5 . . ?
H34 C42 H36 109.5 . . ?
H35 C42 H36 109.5 . . ?
C39 O10 C43 117.3(6) . . ?
O10 C43 H37 109.5 . . ?
O10 C43 H38 109.5 . . ?
H37 C43 H38 109.5 . . ?
O10 C43 H39 109.5 . . ?
H37 C43 H39 109.5 . . ?
H38 C43 H39 109.5 . . ?
N5 C44 C45 107.9(7) . . ?
N5 C44 C55 123.6(8) . . ?
C45 C44 C55 128.4(7) . . ?
C44 C45 C46 107.1(8) . . ?
C44 C45 H40 126.5 . . ?
C46 C45 H40 126.5 . . ?
C47 C46 C45 108.6(9) . . ?
C47 C46 H41 125.7 . . ?
C45 C46 H41 125.7 . . ?
C46 C47 N5 108.4(8) . . ?
C46 C47 C48 130.1(8) . . ?
N5 C47 C48 121.4(8) . . ?
O11 C48 C49 121.6(8) . . ?
O11 C48 C47 116.4(8) . . ?
C49 C48 C47 122.0(9) . . ?
C50 C49 C48 120.0(9) . . ?
C50 C49 H42 120.0 . . ?
C48 C49 H42 120.0 . . ?
O12 C50 C49 122.2(8) . . ?
O12 C50 C51 114.3(8) . . ?
C49 C50 C51 123.5(9) . . ?
C52 C51 N6 106.6(8) . . ?
C52 C51 C50 129.6(9) . . ?
N6 C51 C50 123.8(8) . . ?
C51 C52 C53 109.7(8) . . ?
C51 C52 H43 125.1 . . ?
C53 C52 H43 125.1 . . ?
C54 C53 C52 104.8(8) . . ?
C54 C53 H44 127.6 . . ?
C52 C53 H44 127.6 . . ?
N6 C54 C53 110.1(7) . . ?
N6 C54 C71 122.4(9) . . ?
C53 C54 C71 127.5(9) . . ?
C44 N5 C47 108.0(7) . . ?
C44 N5 H45 126.0 . . ?
C47 N5 H45 126.0 . . ?
C54 N6 C51 108.7(7) . . ?
C54 N6 H46 125.7 . . ?
C51 N6 H46 125.7 . . ?
C48 O11 B2 120.1(7) . . ?
C50 O12 B2 119.4(7) . . ?
F3 B2 F4 109.5(8) . . ?
F3 B2 O12 107.9(8) . . ?
F4 B2 O12 109.1(7) . . ?
F3 B2 O11 109.3(7) . . ?
F4 B2 O11 106.8(8) . . ?
O12 B2 O11 114.2(8) . . ?
C60 C55 C56 118.4(7) . . ?
C60 C55 C44 122.7(8) . . ?
C56 C55 C44 118.9(7) . . ?
C55 C56 C57 120.7(7) . . ?
C55 C56 H47 119.7 . . ?
C57 C56 H47 119.7 . . ?
C58 C57 C56 120.3(7) . . ?
C58 C57 H48 119.9 . . ?
C56 C57 H48 119.9 . . ?
C57 C58 C59 119.5(7) . . ?
C57 C58 N7 124.6(7) . . ?
C59 C58 N7 115.9(7) . . ?
C58 C59 C60 119.6(8) . . ?
C58 C59 H49 120.2 . . ?
C60 C59 H49 120.2 . . ?
C55 C60 C59 121.6(8) . . ?
C55 C60 H50 119.2 . . ?
C59 C60 H50 119.2 . . ?
C61 N7 C58 126.2(7) . . ?
C61 N7 H51 116.9 . . ?
C58 N7 H51 116.9 . . ?
O13 C61 N7 125.1(9) . . ?
O13 C61 C62 120.3(8) . . ?
N7 C61 C62 114.5(8) . . ?
C67 C62 C63 121.8(8) . . ?
C67 C62 C61 123.7(8) . . ?
C63 C62 C61 114.3(8) . . ?
C62 C63 C64 117.1(8) . . ?
C62 C63 H52 121.4 . . ?
C64 C63 H52 121.4 . . ?
C65 C64 O14 117.9(8) . . ?
C65 C64 C63 120.7(8) . . ?
O14 C64 C63 121.4(8) . . ?
C64 C65 C66 121.5(8) . . ?
C64 C65 O15 121.2(8) . . ?
C66 C65 O15 117.1(8) . . ?
O16 C66 C67 126.5(7) . . ?
O16 C66 C65 115.5(7) . . ?
C67 C66 C65 118.0(8) . . ?
C62 C67 C66 120.8(8) . . ?
C62 C67 H53 119.6 . . ?
C66 C67 H53 119.6 . . ?
C64 O14 C68 117.3(7) . . ?
O14 C68 H54 109.5 . . ?
O14 C68 H55 109.5 . . ?
H54 C68 H55 109.5 . . ?
O14 C68 H56 109.5 . . ?
H54 C68 H56 109.5 . . ?
H55 C68 H56 109.5 . . ?
C65 O15 C69 111.0(6) . . ?
O15 C69 H57 109.5 . . ?
O15 C69 H58 109.5 . . ?
H57 C69 H58 109.5 . . ?
O15 C69 H59 109.5 . . ?
H57 C69 H59 109.5 . . ?
H58 C69 H59 109.5 . . ?
C66 O16 C70 115.1(6) . . ?
O16 C70 H60 109.5 . . ?
O16 C70 H61 109.5 . . ?
H60 C70 H61 109.5 . . ?
O16 C70 H62 109.5 . . ?
H60 C70 H62 109.5 . . ?
H61 C70 H62 109.5 . . ?
C76 C71 C72 119.2(8) . . ?
C76 C71 C54 124.3(9) . . ?
C72 C71 C54 116.3(8) . . ?
C73 C72 C71 118.8(9) . . ?
C73 C72 H63 120.6 . . ?
C71 C72 H63 120.6 . . ?
C74 C73 C72 120.3(8) . . ?
C74 C73 H64 119.9 . . ?
C72 C73 H64 119.9 . . ?
C75 C74 C73 120.2(8) . . ?
C75 C74 N8 118.0(8) . . ?
C73 C74 N8 121.9(8) . . ?
C74 C75 C76 118.9(8) . . ?
C74 C75 H65 120.6 . . ?
C76 C75 H65 120.6 . . ?
C71 C76 C75 122.6(9) . . ?
C71 C76 H66 118.7 . . ?
C75 C76 H66 118.7 . . ?
C77 N8 C74 124.0(8) . . ?
C77 N8 H67 118.0 . . ?
C74 N8 H67 118.0 . . ?
O17 C77 N8 125.0(8) . . ?
O17 C77 C78 120.7(9) . . ?
N8 C77 C78 114.3(9) . . ?
C83 C78 C79 120.2(9) . . ?
C83 C78 C77 124.5(10) . . ?
C79 C78 C77 115.3(10) . . ?
C80 C79 C78 117.9(10) . . ?
C80 C79 H68 121.1 . . ?
C78 C79 H68 121.1 . . ?
C81 C80 O18 115.2(11) . . ?
C81 C80 C79 122.6(11) . . ?
O18 C80 C79 122.1(12) . . ?
C80 C81 O19 120.5(13) . . ?
C80 C81 C82 119.8(11) . . ?
O19 C81 C82 119.7(11) . . ?
O20 C82 C83 126.1(13) . . ?
O20 C82 C81 115.6(11) . . ?
C83 C82 C81 118.3(11) . . ?
C78 C83 C82 120.8(11) . . ?
C78 C83 H69 119.6 . . ?
C82 C83 H69 119.6 . . ?
C80 O18 C84 118.8(9) . . ?
O18 C84 H70 109.5 . . ?
O18 C84 H71 109.5 . . ?
H70 C84 H71 109.5 . . ?
O18 C84 H72 109.5 . . ?
H70 C84 H72 109.5 . . ?
H71 C84 H72 109.5 . . ?
C81 O19 C85 113.7(8) . . ?
O19 C85 H73 109.5 . . ?
O19 C85 H74 109.5 . . ?
H73 C85 H74 109.5 . . ?
O19 C85 H75 109.5 . . ?
H73 C85 H75 109.5 . . ?
H74 C85 H75 109.5 . . ?
C82 O20 C86 115.7(9) . . ?
O20 C86 H76 109.5 . . ?
O20 C86 H77 109.5 . . ?
H76 C86 H77 109.5 . . ?
O20 C86 H78 109.5 . . ?
H76 C86 H78 109.5 . . ?
H77 C86 H78 109.5 . . ?
O21 C88 C87 121.1(12) . . ?
O21 C88 C89 113.1(11) . . ?
C87 C88 C89 124.6(12) . . ?
C95 C93 C94 96(3) . . ?
C95 C93 O23 146(4) . . ?
C94 C93 O23 118(3) . . ?
O24 C91 C92 112.0(17) . . ?
O24 C91 C90 111.2(16) . . ?
C92 C91 C90 137(3) . . ?
C91 C90 H94 109.5 . . ?
C91 C90 H95 109.5 . . ?
H94 C90 H95 109.5 . . ?
C91 C90 H96 109.5 . . ?
H94 C90 H96 109.5 . . ?
H95 C90 H96 109.5 . . ?
C91 C92 H91 109.5 . . ?
C91 C92 H92 109.5 . . ?
H91 C92 H92 109.5 . . ?
C91 C92 H93 109.5 . . ?
H91 C92 H93 109.5 . . ?
H92 C92 H93 109.5 . . ?
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
C1 C2 1.365(11) . ?
C1 N1 1.384(8) . ?
C1 C12 1.459(10) . ?
C2 C3 1.397(10) . ?
C2 H1 0.9500 . ?
C3 C4 1.372(11) . ?
C3 H2 0.9500 . ?
C4 N1 1.380(10) . ?
C4 C5 1.421(9) . ?
C5 O1 1.301(9) . ?
C5 C6 1.384(11) . ?
C6 C7 1.400(9) . ?
C6 H3 0.9500 . ?
C7 O2 1.288(9) . ?
C7 C8 1.423(11) . ?
C8 C9 1.360(12) . ?
C8 N2 1.375(8) . ?
C9 C10 1.387(10) . ?
C9 H4 0.9500 . ?
C10 C11 1.381(10) . ?
C10 H5 0.9500 . ?
C11 N2 1.355(10) . ?
C11 C28 1.461(9) . ?
N1 H6 0.8800 . ?
N2 H7 0.8800 . ?
O1 B1 1.478(10) . ?
O2 B1 1.488(11) . ?
B1 F1 1.338(12) . ?
B1 F2 1.345(12) . ?
C12 C17 1.359(11) . ?
C12 C13 1.385(9) . ?
C13 C14 1.389(10) . ?
C13 H8 0.9500 . ?
C14 C15 1.353(11) . ?
C14 H9 0.9500 . ?
C15 C16 1.382(9) . ?
C15 N3 1.414(9) . ?
C16 C17 1.410(10) . ?
C16 H10 0.9500 . ?
C17 H11 0.9500 . ?
N3 C18 1.376(8) . ?
N3 H12 0.8800 . ?
C18 O3 1.166(10) . ?
C18 C19 1.531(11) . ?
C19 C24 1.346(11) . ?
C19 C20 1.406(9) . ?
C20 C21 1.409(12) . ?
C20 H13 0.9500 . ?
C21 C22 1.346(12) . ?
C21 O4 1.378(9) . ?
C22 O5 1.370(9) . ?
C22 C23 1.398(10) . ?
C23 O6 1.339(10) . ?
C23 C24 1.383(11) . ?
C24 H14 0.9500 . ?
O4 C25 1.414(10) . ?
C25 H15 0.9800 . ?
C25 H16 0.9800 . ?
C25 H17 0.9800 . ?
O5 C26 1.430(9) . ?
C26 H18 0.9800 . ?
C26 H19 0.9800 . ?
C26 H20 0.9800 . ?
O6 C27 1.435(8) . ?
C27 H21 0.9800 . ?
C27 H22 0.9800 . ?
C27 H23 0.9800 . ?
C28 C29 1.369(11) . ?
C28 C33 1.384(10) . ?
C29 C30 1.397(9) . ?
C29 H24 0.9500 . ?
C30 C31 1.361(10) . ?
C30 H25 0.9500 . ?
C31 C32 1.389(11) . ?
C31 N4 1.419(8) . ?
C32 C33 1.422(9) . ?
C32 H26 0.9500 . ?
C33 H27 0.9500 . ?
N4 C34 1.360(11) . ?
N4 H28 0.8800 . ?
C34 O7 1.204(10) . ?
C34 C35 1.530(9) . ?
C35 C40 1.371(11) . ?
C35 C36 1.378(11) . ?
C36 C37 1.424(9) . ?
C36 H29 0.9500 . ?
C37 C38 1.356(10) . ?
C37 O8 1.359(9) . ?
C38 O9 1.386(7) . ?
C38 C39 1.391(11) . ?
C39 O10 1.347(9) . ?
C39 C40 1.393(9) . ?
C40 H30 0.9500 . ?
O8 C41 1.404(9) . ?
C41 H31 0.9800 . ?
C41 H32 0.9800 . ?
C41 H33 0.9800 . ?
O9 C42 1.430(8) . ?
C42 H34 0.9800 . ?
C42 H35 0.9800 . ?
C42 H36 0.9800 . ?
O10 C43 1.393(10) . ?
C43 H37 0.9800 . ?
C43 H38 0.9800 . ?
C43 H39 0.9800 . ?
C44 N5 1.366(9) . ?
C44 C45 1.394(11) . ?
C44 C55 1.448(10) . ?
C45 C46 1.397(10) . ?
C45 H40 0.9500 . ?
C46 C47 1.345(11) . ?
C46 H41 0.9500 . ?
C47 N5 1.398(9) . ?
C47 C48 1.413(11) . ?
C48 O11 1.323(10) . ?
C48 C49 1.370(11) . ?
C49 C50 1.352(11) . ?
C49 H42 0.9500 . ?
C50 O12 1.339(10) . ?
C50 C51 1.430(11) . ?
C51 C52 1.343(11) . ?
C51 N6 1.395(9) . ?
C52 C53 1.429(11) . ?
C52 H43 0.9500 . ?
C53 C54 1.363(11) . ?
C53 H44 0.9500 . ?
C54 N6 1.353(11) . ?
C54 C71 1.479(11) . ?
N5 H45 0.8800 . ?
N6 H46 0.8800 . ?
O11 B2 1.460(11) . ?
O12 B2 1.452(12) . ?
B2 F3 1.367(10) . ?
B2 F4 1.388(11) . ?
C55 C60 1.368(11) . ?
C55 C56 1.377(10) . ?
C56 C57 1.396(10) . ?
C56 H47 0.9500 . ?
C57 C58 1.364(10) . ?
C57 H48 0.9500 . ?
C58 C59 1.384(10) . ?
C58 N7 1.419(9) . ?
C59 C60 1.385(10) . ?
C59 H49 0.9500 . ?
C60 H50 0.9500 . ?
N7 C61 1.349(10) . ?
N7 H51 0.8800 . ?
C61 O13 1.196(10) . ?
C61 C62 1.514(11) . ?
C62 C67 1.350(11) . ?
C62 C63 1.393(10) . ?
C63 C64 1.419(11) . ?
C63 H52 0.9500 . ?
C64 C65 1.333(11) . ?
C64 O14 1.355(8) . ?
C65 C66 1.409(10) . ?
C65 O15 1.409(9) . ?
C66 O16 1.338(9) . ?
C66 C67 1.383(10) . ?
C67 H53 0.9500 . ?
O14 C68 1.400(10) . ?
C68 H54 0.9800 . ?
C68 H55 0.9800 . ?
C68 H56 0.9800 . ?
O15 C69 1.459(7) . ?
C69 H57 0.9800 . ?
C69 H58 0.9800 . ?
C69 H59 0.9800 . ?
O16 C70 1.428(8) . ?
C70 H60 0.9800 . ?
C70 H61 0.9800 . ?
C70 H62 0.9800 . ?
C71 C76 1.325(11) . ?
C71 C72 1.412(12) . ?
C72 C73 1.393(10) . ?
C72 H63 0.9500 . ?
C73 C74 1.377(11) . ?
C73 H64 0.9500 . ?
C74 C75 1.367(12) . ?
C74 N8 1.420(9) . ?
C75 C76 1.393(11) . ?
C75 H65 0.9500 . ?
C76 H66 0.9500 . ?
N8 C77 1.350(11) . ?
N8 H67 0.8800 . ?
C77 O17 1.213(10) . ?
C77 C78 1.492(11) . ?
C78 C83 1.354(12) . ?
C78 C79 1.398(14) . ?
C79 C80 1.396(13) . ?
C79 H68 0.9500 . ?
C80 C81 1.311(15) . ?
C80 O18 1.387(13) . ?
C81 O19 1.371(11) . ?
C81 C82 1.422(16) . ?
C82 O20 1.324(12) . ?
C82 C83 1.391(12) . ?
C83 H69 0.9500 . ?
O18 C84 1.440(14) . ?
C84 H70 0.9800 . ?
C84 H71 0.9800 . ?
C84 H72 0.9800 . ?
O19 C85 1.437(9) . ?
C85 H73 0.9800 . ?
C85 H74 0.9800 . ?
C85 H75 0.9800 . ?
O20 C86 1.461(14) . ?
C86 H76 0.9800 . ?
C86 H77 0.9800 . ?
C86 H78 0.9800 . ?
C87 C88 1.493(9) . ?
C87 H85 0.9800 . ?
C87 H86 0.9800 . ?
C87 H87 0.9800 . ?
C88 O21 1.375(9) . ?
C88 C89 1.500(10) . ?
C89 H82 0.9800 . ?
C89 H83 0.9800 . ?
C89 H84 0.9800 . ?
O22 H97 1.02(3) . ?
O23 C93 1.64(2) . ?
C93 C95 1.23(3) . ?
C93 C94 1.56(5) . ?
O24 C91 1.432(10) . ?
C91 C92 1.527(10) . ?
C91 C90 1.527(10) . ?
C90 H94 0.9800 . ?
C90 H95 0.9800 . ?
C90 H96 0.9800 . ?
C92 H91 0.9800 . ?
C92 H92 0.9800 . ?
C92 H93 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H6 O15 0.88 2.65 3.487(9) 159.2 1_355
N2 H7 O16 0.88 2.24 3.115(8) 172.4 1_455
N4 H28 F1 0.88 2.50 3.269(10) 146.6 1_655
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N6 H46 O24 0.88 2.46 3.27(2) 152.7 1_455
N7 H51 F4 0.88 2.24 3.077(8) 158.2 1_655
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N3 H12 O22 0.88 2.19 2.984(10) 150.1 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
N5 H45 O21 0.88 2.12 2.987(13) 168.6 .
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
N1 C1 C2 C3 -0.4(10) . . . . ?
C12 C1 C2 C3 178.9(8) . . . . ?
C1 C2 C3 C4 -0.7(10) . . . . ?
C2 C3 C4 N1 1.6(10) . . . . ?
C2 C3 C4 C5 -179.3(8) . . . . ?
C3 C4 C5 O1 -177.5(8) . . . . ?
N1 C4 C5 O1 1.6(12) . . . . ?
C3 C4 C5 C6 2.8(14) . . . . ?
N1 C4 C5 C6 -178.1(8) . . . . ?
O1 C5 C6 C7 2.7(12) . . . . ?
C4 C5 C6 C7 -177.6(7) . . . . ?
C5 C6 C7 O2 0.0(12) . . . . ?
C5 C6 C7 C8 -176.7(8) . . . . ?
O2 C7 C8 C9 -172.8(9) . . . . ?
C6 C7 C8 C9 4.0(14) . . . . ?
O2 C7 C8 N2 9.5(12) . . . . ?
C6 C7 C8 N2 -173.7(7) . . . . ?
N2 C8 C9 C10 -1.2(10) . . . . ?
C7 C8 C9 C10 -179.2(8) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C9 C10 C11 N2 1.0(10) . . . . ?
C9 C10 C11 C28 178.3(8) . . . . ?
C3 C4 N1 C1 -1.8(9) . . . . ?
C5 C4 N1 C1 178.9(7) . . . . ?
C2 C1 N1 C4 1.4(9) . . . . ?
C12 C1 N1 C4 -178.0(7) . . . . ?
C10 C11 N2 C8 -1.8(9) . . . . ?
C28 C11 N2 C8 -179.2(7) . . . . ?
C9 C8 N2 C11 1.8(10) . . . . ?
C7 C8 N2 C11 180.0(8) . . . . ?
C6 C5 O1 B1 -2.8(13) . . . . ?
C4 C5 O1 B1 177.5(8) . . . . ?
C6 C7 O2 B1 -2.5(13) . . . . ?
C8 C7 O2 B1 174.3(8) . . . . ?
C5 O1 B1 F1 119.0(9) . . . . ?
C5 O1 B1 F2 -117.4(9) . . . . ?
C5 O1 B1 O2 0.4(13) . . . . ?
C7 O2 B1 F1 -117.4(9) . . . . ?
C7 O2 B1 F2 118.8(9) . . . . ?
C7 O2 B1 O1 2.3(13) . . . . ?
C2 C1 C12 C17 -169.5(9) . . . . ?
N1 C1 C12 C17 9.7(12) . . . . ?
C2 C1 C12 C13 9.4(13) . . . . ?
N1 C1 C12 C13 -171.4(7) . . . . ?
C17 C12 C13 C14 0.6(13) . . . . ?
C1 C12 C13 C14 -178.4(8) . . . . ?
C12 C13 C14 C15 0.3(13) . . . . ?
C13 C14 C15 C16 -1.4(14) . . . . ?
C13 C14 C15 N3 -176.6(7) . . . . ?
C14 C15 C16 C17 1.5(12) . . . . ?
N3 C15 C16 C17 177.1(7) . . . . ?
C13 C12 C17 C16 -0.3(12) . . . . ?
C1 C12 C17 C16 178.6(7) . . . . ?
C15 C16 C17 C12 -0.7(12) . . . . ?
C14 C15 N3 C18 -19.9(13) . . . . ?
C16 C15 N3 C18 164.8(7) . . . . ?
C15 N3 C18 O3 1.8(14) . . . . ?
C15 N3 C18 C19 175.5(7) . . . . ?
O3 C18 C19 C24 -167.9(9) . . . . ?
N3 C18 C19 C24 18.2(12) . . . . ?
O3 C18 C19 C20 11.6(13) . . . . ?
N3 C18 C19 C20 -162.3(7) . . . . ?
C24 C19 C20 C21 -4.3(13) . . . . ?
C18 C19 C20 C21 176.2(7) . . . . ?
C19 C20 C21 C22 0.9(13) . . . . ?
C19 C20 C21 O4 -178.2(7) . . . . ?
O4 C21 C22 O5 4.9(13) . . . . ?
C20 C21 C22 O5 -174.3(8) . . . . ?
O4 C21 C22 C23 -180.0(7) . . . . ?
C20 C21 C22 C23 0.8(14) . . . . ?
C21 C22 C23 O6 177.3(8) . . . . ?
O5 C22 C23 O6 -7.4(12) . . . . ?
C21 C22 C23 C24 0.6(13) . . . . ?
O5 C22 C23 C24 175.9(7) . . . . ?
C20 C19 C24 C23 5.9(13) . . . . ?
C18 C19 C24 C23 -174.6(8) . . . . ?
O6 C23 C24 C19 179.6(8) . . . . ?
C22 C23 C24 C19 -4.0(13) . . . . ?
C22 C21 O4 C25 157.6(9) . . . . ?
C20 C21 O4 C25 -23.2(12) . . . . ?
C21 C22 O5 C26 -96.1(10) . . . . ?
C23 C22 O5 C26 88.7(9) . . . . ?
C24 C23 O6 C27 3.9(12) . . . . ?
C22 C23 O6 C27 -172.7(7) . . . . ?
N2 C11 C28 C29 -172.0(8) . . . . ?
C10 C11 C28 C29 11.1(13) . . . . ?
N2 C11 C28 C33 9.1(13) . . . . ?
C10 C11 C28 C33 -167.8(8) . . . . ?
C33 C28 C29 C30 -0.9(12) . . . . ?
C11 C28 C29 C30 -179.9(7) . . . . ?
C28 C29 C30 C31 1.7(12) . . . . ?
C29 C30 C31 C32 -1.6(12) . . . . ?
C29 C30 C31 N4 -179.7(7) . . . . ?
C30 C31 C32 C33 0.8(12) . . . . ?
N4 C31 C32 C33 179.1(6) . . . . ?
C29 C28 C33 C32 0.1(12) . . . . ?
C11 C28 C33 C32 179.0(7) . . . . ?
C31 C32 C33 C28 0.0(12) . . . . ?
C30 C31 N4 C34 0.8(13) . . . . ?
C32 C31 N4 C34 -177.4(7) . . . . ?
C31 N4 C34 O7 -13.0(13) . . . . ?
C31 N4 C34 C35 168.5(7) . . . . ?
O7 C34 C35 C40 157.0(8) . . . . ?
N4 C34 C35 C40 -24.4(11) . . . . ?
O7 C34 C35 C36 -18.4(11) . . . . ?
N4 C34 C35 C36 160.2(7) . . . . ?
C40 C35 C36 C37 3.2(12) . . . . ?
C34 C35 C36 C37 178.4(7) . . . . ?
C35 C36 C37 C38 -1.8(12) . . . . ?
C35 C36 C37 O8 -178.4(7) . . . . ?
O8 C37 C38 O9 -9.7(11) . . . . ?
C36 C37 C38 O9 173.5(7) . . . . ?
O8 C37 C38 C39 178.0(7) . . . . ?
C36 C37 C38 C39 1.2(12) . . . . ?
C37 C38 C39 O10 -179.6(7) . . . . ?
O9 C38 C39 O10 8.2(11) . . . . ?
C37 C38 C39 C40 -1.8(13) . . . . ?
O9 C38 C39 C40 -174.1(7) . . . . ?
C36 C35 C40 C39 -3.9(12) . . . . ?
C34 C35 C40 C39 -178.8(7) . . . . ?
O10 C39 C40 C35 -179.4(7) . . . . ?
C38 C39 C40 C35 3.0(12) . . . . ?
C38 C37 O8 C41 -171.9(7) . . . . ?
C36 C37 O8 C41 4.8(11) . . . . ?
C37 C38 O9 C42 111.8(9) . . . . ?
C39 C38 O9 C42 -75.7(10) . . . . ?
C38 C39 O10 C43 -179.6(8) . . . . ?
C40 C39 O10 C43 2.8(12) . . . . ?
N5 C44 C45 C46 -0.2(9) . . . . ?
C55 C44 C45 C46 176.4(7) . . . . ?
C44 C45 C46 C47 -0.6(9) . . . . ?
C45 C46 C47 N5 1.2(9) . . . . ?
C45 C46 C47 C48 179.2(7) . . . . ?
C46 C47 C48 O11 -171.1(8) . . . . ?
N5 C47 C48 O11 6.6(11) . . . . ?
C46 C47 C48 C49 8.1(13) . . . . ?
N5 C47 C48 C49 -174.2(7) . . . . ?
O11 C48 C49 C50 -1.3(12) . . . . ?
C47 C48 C49 C50 179.6(7) . . . . ?
C48 C49 C50 O12 1.9(12) . . . . ?
C48 C49 C50 C51 -175.8(7) . . . . ?
O12 C50 C51 C52 -174.0(8) . . . . ?
C49 C50 C51 C52 3.7(14) . . . . ?
O12 C50 C51 N6 8.3(11) . . . . ?
C49 C50 C51 N6 -173.9(7) . . . . ?
N6 C51 C52 C53 -0.2(10) . . . . ?
C50 C51 C52 C53 -178.2(8) . . . . ?
C51 C52 C53 C54 0.5(10) . . . . ?
C52 C53 C54 N6 -0.5(9) . . . . ?
C52 C53 C54 C71 177.5(8) . . . . ?
C45 C44 N5 C47 1.0(8) . . . . ?
C55 C44 N5 C47 -175.8(7) . . . . ?
C46 C47 N5 C44 -1.4(9) . . . . ?
C48 C47 N5 C44 -179.5(7) . . . . ?
C53 C54 N6 C51 0.4(9) . . . . ?
C71 C54 N6 C51 -177.7(7) . . . . ?
C52 C51 N6 C54 -0.1(9) . . . . ?
C50 C51 N6 C54 178.0(7) . . . . ?
C49 C48 O11 B2 -9.3(12) . . . . ?
C47 C48 O11 B2 169.8(7) . . . . ?
C49 C50 O12 B2 8.2(12) . . . . ?
C51 C50 O12 B2 -174.0(7) . . . . ?
C50 O12 B2 F3 -139.1(7) . . . . ?
C50 O12 B2 F4 102.0(9) . . . . ?
C50 O12 B2 O11 -17.4(11) . . . . ?
C48 O11 B2 F3 139.0(8) . . . . ?
C48 O11 B2 F4 -102.6(9) . . . . ?
C48 O11 B2 O12 18.1(11) . . . . ?
N5 C44 C55 C60 14.0(12) . . . . ?
C45 C44 C55 C60 -162.1(8) . . . . ?
N5 C44 C55 C56 -164.8(7) . . . . ?
C45 C44 C55 C56 19.1(12) . . . . ?
C60 C55 C56 C57 1.2(11) . . . . ?
C44 C55 C56 C57 180.0(7) . . . . ?
C55 C56 C57 C58 -2.2(11) . . . . ?
C56 C57 C58 C59 1.4(11) . . . . ?
C56 C57 C58 N7 -178.3(7) . . . . ?
C57 C58 C59 C60 0.2(11) . . . . ?
N7 C58 C59 C60 180.0(6) . . . . ?
C56 C55 C60 C59 0.5(11) . . . . ?
C44 C55 C60 C59 -178.3(7) . . . . ?
C58 C59 C60 C55 -1.2(11) . . . . ?
C57 C58 N7 C61 3.0(12) . . . . ?
C59 C58 N7 C61 -176.8(8) . . . . ?
C58 N7 C61 O13 -1.3(15) . . . . ?
C58 N7 C61 C62 175.2(7) . . . . ?
O13 C61 C62 C67 157.7(10) . . . . ?
N7 C61 C62 C67 -18.9(12) . . . . ?
O13 C61 C62 C63 -18.0(13) . . . . ?
N7 C61 C62 C63 165.3(7) . . . . ?
C67 C62 C63 C64 -1.8(11) . . . . ?
C61 C62 C63 C64 174.1(7) . . . . ?
C62 C63 C64 C65 -0.2(11) . . . . ?
C62 C63 C64 O14 -179.6(7) . . . . ?
O14 C64 C65 C66 -179.4(6) . . . . ?
C63 C64 C65 C66 1.1(12) . . . . ?
O14 C64 C65 O15 4.9(11) . . . . ?
C63 C64 C65 O15 -174.5(6) . . . . ?
C64 C65 C66 O16 -179.9(7) . . . . ?
O15 C65 C66 O16 -4.1(10) . . . . ?
C64 C65 C66 C67 -0.1(11) . . . . ?
O15 C65 C66 C67 175.7(6) . . . . ?
C63 C62 C67 C66 2.8(12) . . . . ?
C61 C62 C67 C66 -172.7(7) . . . . ?
O16 C66 C67 C62 177.9(7) . . . . ?
C65 C66 C67 C62 -1.8(11) . . . . ?
C65 C64 O14 C68 -178.9(7) . . . . ?
C63 C64 O14 C68 0.6(10) . . . . ?
C64 C65 O15 C69 -81.0(9) . . . . ?
C66 C65 O15 C69 103.2(8) . . . . ?
C67 C66 O16 C70 18.5(10) . . . . ?
C65 C66 O16 C70 -161.8(6) . . . . ?
N6 C54 C71 C76 22.8(12) . . . . ?
C53 C54 C71 C76 -155.0(9) . . . . ?
N6 C54 C71 C72 -163.2(8) . . . . ?
C53 C54 C71 C72 19.0(13) . . . . ?
C76 C71 C72 C73 -2.1(13) . . . . ?
C54 C71 C72 C73 -176.5(7) . . . . ?
C71 C72 C73 C74 0.5(13) . . . . ?
C72 C73 C74 C75 -0.2(13) . . . . ?
C72 C73 C74 N8 -179.3(8) . . . . ?
C73 C74 C75 C76 1.2(13) . . . . ?
N8 C74 C75 C76 -179.6(7) . . . . ?
C72 C71 C76 C75 3.3(13) . . . . ?
C54 C71 C76 C75 177.2(8) . . . . ?
C74 C75 C76 C71 -2.9(13) . . . . ?
C75 C74 N8 C77 154.4(9) . . . . ?
C73 C74 N8 C77 -26.5(12) . . . . ?
C74 N8 C77 O17 -3.3(14) . . . . ?
C74 N8 C77 C78 177.0(7) . . . . ?
O17 C77 C78 C83 -157.8(9) . . . . ?
N8 C77 C78 C83 22.0(12) . . . . ?
O17 C77 C78 C79 22.6(13) . . . . ?
N8 C77 C78 C79 -157.7(8) . . . . ?
C83 C78 C79 C80 -5.6(15) . . . . ?
C77 C78 C79 C80 174.1(8) . . . . ?
C78 C79 C80 C81 2.2(17) . . . . ?
C78 C79 C80 O18 -176.2(10) . . . . ?
O18 C80 C81 O19 5.6(16) . . . . ?
C79 C80 C81 O19 -172.9(10) . . . . ?
O18 C80 C81 C82 -178.0(10) . . . . ?
C79 C80 C81 C82 3.5(18) . . . . ?
C80 C81 C82 O20 175.0(9) . . . . ?
O19 C81 C82 O20 -8.6(15) . . . . ?
C80 C81 C82 C83 -5.8(16) . . . . ?
O19 C81 C82 C83 170.6(8) . . . . ?
C79 C78 C83 C82 3.3(13) . . . . ?
C77 C78 C83 C82 -176.4(8) . . . . ?
O20 C82 C83 C78 -178.5(8) . . . . ?
C81 C82 C83 C78 2.4(14) . . . . ?
C81 C80 O18 C84 176.1(11) . . . . ?
C79 C80 O18 C84 -5.4(18) . . . . ?
C80 C81 O19 C85 -85.1(14) . . . . ?
C82 C81 O19 C85 98.6(13) . . . . ?
C83 C82 O20 C86 7.1(14) . . . . ?
C81 C82 O20 C86 -173.8(10) . . . . ?
