#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:30:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180302 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/16/7151663.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_7151663
loop_
_publ_author_name
'Helttunen, Kaisa'
'Nauha, Elisa'
'Kurronen, Anni'
'Shahgaldian, Patrick'
'Nissinen, Maija'
_publ_section_title
;
 Conformational polymorphism and amphiphilic properties of
 resorcinarene octapodands.
;
_journal_issue                   3
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              906
_journal_page_last               914
_journal_paper_doi               10.1039/C0OB00602E
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C103 H110 N16 O25'
_chemical_formula_weight         1972.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.258(2)
_cell_angle_beta                 95.992(2)
_cell_angle_gamma                100.282(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8347(3)
_cell_length_b                   20.5903(5)
_cell_length_c                   22.5132(7)
_cell_measurement_temperature    173(2)
_cell_volume                     4865.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1285
_diffrn_reflns_av_sigmaI/netI    0.1165
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22141
_diffrn_reflns_theta_full        66.86
_diffrn_reflns_theta_max         66.86
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.8548
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Denzo (Otwinowski, Majewski, Borek & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00097(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1272
_refine_ls_number_reflns         15235
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.0946
_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)+(0.1160P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2234
_refine_ls_wR_factor_ref         0.2682
_reflns_number_gt                8353
_reflns_number_total             15235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0OB00602E.TXT
_cod_data_source_block           2B
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151663
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
O4 O 0.1816(3) 0.54858(18) 0.29267(17) 0.0408(9) Uani 1 1 d . . .
O6 O 0.4864(3) 0.74452(18) 0.30471(16) 0.0400(8) Uani 1 1 d . . .
O11 O 0.2487(3) 0.25689(18) 0.15115(18) 0.0438(9) Uani 1 1 d . . .
O13 O -0.0433(3) 0.39827(19) 0.1903(2) 0.0499(10) Uani 1 1 d . . .
O18 O 0.7728(3) 0.60764(18) 0.27339(17) 0.0403(8) Uani 1 1 d . . .
O20 O 0.4681(3) 0.40327(19) 0.25178(17) 0.0429(9) Uani 1 1 d . . .
O25 O 0.5905(3) 0.84996(19) 0.2222(2) 0.0514(10) Uani 1 1 d . . .
O27 O 0.8860(3) 0.71147(18) 0.19574(18) 0.0434(9) Uani 1 1 d . . .
C1 C 0.3458(4) 0.6743(2) 0.2045(2) 0.0310(11) Uani 1 1 d . . .
C2 C 0.2479(4) 0.6160(3) 0.1715(3) 0.0341(11) Uani 1 1 d . . .
H2 H 0.2174 0.6049 0.1269 0.041 Uiso 1 1 calc R . .
C3 C 0.1922(4) 0.5732(3) 0.1996(2) 0.0325(11) Uani 1 1 d . . .
C4 C 0.2386(4) 0.5909(3) 0.2654(2) 0.0329(11) Uani 1 1 d . . .
C5 C 0.3366(4) 0.6470(3) 0.2994(3) 0.0364(12) Uani 1 1 d . . .
H5 H 0.3676 0.6581 0.3439 0.044 Uiso 1 1 calc R . .
C6 C 0.3896(4) 0.6871(3) 0.2688(3) 0.0349(12) Uani 1 1 d . . .
C7 C 0.0914(4) 0.5073(3) 0.1636(2) 0.0337(11) Uani 1 1 d . . .
H7 H 0.0296 0.5130 0.1910 0.040 Uiso 1 1 calc R . .
C8 C 0.1308(4) 0.4387(3) 0.1590(2) 0.0332(11) Uani 1 1 d . . .
C9 C 0.2381(4) 0.4281(3) 0.1433(2) 0.0321(11) Uani 1 1 d . . .
H9 H 0.2860 0.4641 0.1345 0.039 Uiso 1 1 calc R . .
C10 C 0.2801(4) 0.3681(3) 0.1397(2) 0.0333(11) Uani 1 1 d . . .
C11 C 0.2088(4) 0.3166(3) 0.1542(2) 0.0352(12) Uani 1 1 d . . .
C12 C 0.1019(4) 0.3262(3) 0.1719(2) 0.0378(12) Uani 1 1 d . . .
H12 H 0.0553 0.2916 0.1830 0.045 Uiso 1 1 calc R . .
C13 C 0.0637(4) 0.3868(3) 0.1732(2) 0.0361(12) Uani 1 1 d . . .
C14 C 0.3979(4) 0.3583(3) 0.1203(2) 0.0346(12) Uani 1 1 d . . .
H14 H 0.4172 0.3186 0.1315 0.042 Uiso 1 1 calc R . .
C15 C 0.4958(4) 0.4266(3) 0.1610(2) 0.0311(11) Uani 1 1 d . . .
C16 C 0.5551(4) 0.4700(3) 0.1338(2) 0.0322(11) Uani 1 1 d . . .
H16 H 0.5300 0.4583 0.0885 0.039 Uiso 1 1 calc R . .
C17 C 0.6489(4) 0.5293(3) 0.1700(2) 0.0320(11) Uani 1 1 d . . .
C18 C 0.6804(4) 0.5469(2) 0.2368(2) 0.0316(11) Uani 1 1 d . . .
C19 C 0.6223(4) 0.5072(3) 0.2664(3) 0.0351(12) Uani 1 1 d . . .
H19 H 0.6447 0.5205 0.3122 0.042 Uiso 1 1 calc R . .
C20 C 0.5311(4) 0.4477(3) 0.2281(3) 0.0338(12) Uani 1 1 d . . .
C21 C 0.7150(4) 0.5759(3) 0.1400(2) 0.0322(11) Uani 1 1 d . . .
H21 H 0.8005 0.5847 0.1568 0.039 Uiso 1 1 calc R . .
C22 C 0.6851(4) 0.6502(3) 0.1634(2) 0.0327(11) Uani 1 1 d . . .
C23 C 0.5694(4) 0.6557(3) 0.1584(2) 0.0335(11) Uani 1 1 d . . .
H23 H 0.5098 0.6119 0.1406 0.040 Uiso 1 1 calc R . .
C26 C 0.7399(4) 0.7822(3) 0.2077(3) 0.0438(13) Uani 1 1 d . . .
H26 H 0.7996 0.8260 0.2247 0.053 Uiso 1 1 calc R . .
C24 C 0.5353(4) 0.7205(3) 0.1776(2) 0.0349(12) Uani 1 1 d . . .
C25 C 0.6236(4) 0.7844(3) 0.2018(3) 0.0399(13) Uani 1 1 d . . .
C27 C 0.7693(4) 0.7152(3) 0.1884(2) 0.0368(12) Uani 1 1 d . . .
C28 C 0.4053(4) 0.7196(3) 0.1718(2) 0.0337(11) Uani 1 1 d . . .
H28 H 0.3997 0.7708 0.1972 0.040 Uiso 1 1 calc R . .
C29 C 0.0360(4) 0.5003(3) 0.0961(3) 0.0421(13) Uani 1 1 d . . .
H29A H 0.0152 0.5465 0.1015 0.051 Uiso 1 1 calc R . .
H29B H 0.0946 0.4926 0.0672 0.051 Uiso 1 1 calc R . .
C30 C -0.0734(5) 0.4380(3) 0.0623(3) 0.0610(17) Uani 1 1 d . . .
H30A H -0.1039 0.4362 0.0193 0.092 Uiso 1 1 calc R . .
H30B H -0.1330 0.4459 0.0898 0.092 Uiso 1 1 calc R . .
H30C H -0.0534 0.3918 0.0560 0.092 Uiso 1 1 calc R . .
C31 C 0.3919(5) 0.3328(3) 0.0466(2) 0.0451(14) Uani 1 1 d . . .
H31A H 0.3700 0.3702 0.0336 0.054 Uiso 1 1 calc R . .
H31B H 0.4706 0.3285 0.0369 0.054 Uiso 1 1 calc R . .
C32 C 0.3057(5) 0.2608(3) 0.0055(3) 0.0623(18) Uani 1 1 d . . .
H32A H 0.3045 0.2485 -0.0413 0.093 Uiso 1 1 calc R . .
H32B H 0.2275 0.2643 0.0149 0.093 Uiso 1 1 calc R . .
H32C H 0.3292 0.2228 0.0162 0.093 Uiso 1 1 calc R . .
C33 C 0.6951(4) 0.5399(3) 0.0650(3) 0.0424(13) Uani 1 1 d . . .
H33A H 0.6139 0.5374 0.0467 0.051 Uiso 1 1 calc R . .
H33B H 0.7047 0.4894 0.0503 0.051 Uiso 1 1 calc R . .
C34 C 0.7801(5) 0.5813(4) 0.0382(3) 0.0590(17) Uani 1 1 d . . .
H34A H 0.7647 0.5563 -0.0100 0.089 Uiso 1 1 calc R . .
H34B H 0.8607 0.5832 0.0557 0.089 Uiso 1 1 calc R . .
H34C H 0.7696 0.6309 0.0517 0.089 Uiso 1 1 calc R . .
C35 C 0.3489(5) 0.6968(3) 0.1004(3) 0.0459(14) Uani 1 1 d . . .
H35A H 0.2643 0.6953 0.0977 0.055 Uiso 1 1 calc R . .
H35B H 0.3565 0.6470 0.0735 0.055 Uiso 1 1 calc R . .
C36 C 0.4037(5) 0.7482(4) 0.0718(3) 0.0581(17) Uani 1 1 d . . .
H36A H 0.3655 0.7306 0.0257 0.087 Uiso 1 1 calc R . .
H36B H 0.4874 0.7499 0.0743 0.087 Uiso 1 1 calc R . .
H36C H 0.3934 0.7972 0.0971 0.087 Uiso 1 1 calc R . .
O101 O -0.1636(3) 0.4589(2) 0.3568(2) 0.0542(10) Uani 1 1 d . . .
O102 O -0.2574(4) 0.5120(2) 0.4316(2) 0.0694(12) Uani 1 1 d . . .
N1 N 0.0666(4) 0.4974(3) 0.3794(2) 0.0485(12) Uani 1 1 d . . .
H1N H 0.0032 0.4734 0.3487 0.058 Uiso 1 1 calc R . .
N2 N -0.1644(4) 0.5047(3) 0.4133(3) 0.0483(12) Uani 1 1 d . . .
C37 C 0.2475(5) 0.5461(3) 0.3482(3) 0.0491(14) Uani 1 1 d . . .
H37A H 0.2613 0.5934 0.3870 0.059 Uiso 1 1 calc R . .
H37B H 0.3242 0.5365 0.3388 0.059 Uiso 1 1 calc R . .
C38 C 0.1790(5) 0.4863(3) 0.3617(3) 0.0498(14) Uani 1 1 d . . .
H38A H 0.1651 0.4398 0.3220 0.060 Uiso 1 1 calc R . .
H38B H 0.2268 0.4817 0.3980 0.060 Uiso 1 1 calc R . .
C39 C 0.0536(5) 0.5419(3) 0.4394(3) 0.0439(14) Uani 1 1 d . . .
C40 C 0.1531(5) 0.5869(3) 0.4897(3) 0.0490(15) Uani 1 1 d . . .
H40 H 0.2291 0.5845 0.4804 0.059 Uiso 1 1 calc R . .
C41 C 0.1426(5) 0.6330(3) 0.5504(3) 0.0556(16) Uani 1 1 d . . .
H41 H 0.2112 0.6616 0.5827 0.067 Uiso 1 1 calc R . .
C42 C 0.0335(6) 0.6393(3) 0.5665(3) 0.0548(15) Uani 1 1 d . . .
H42 H 0.0276 0.6725 0.6090 0.066 Uiso 1 1 calc R . .
C43 C -0.0648(5) 0.5971(3) 0.5204(3) 0.0496(14) Uani 1 1 d . . .
H43 H -0.1397 0.6007 0.5311 0.060 Uiso 1 1 calc R . .
C44 C -0.0563(4) 0.5489(3) 0.4579(3) 0.0421(13) Uani 1 1 d . . .
O103 O 0.4247(5) 0.7420(4) 0.4905(3) 0.0993(19) Uani 1 1 d . . .
O104 O 0.4018(6) 0.8054(6) 0.5874(3) 0.182(4) Uani 1 1 d . . .
N3 N 0.5898(4) 0.7928(3) 0.4402(2) 0.0555(13) Uani 1 1 d D . .
H3N H 0.529(4) 0.752(2) 0.434(3) 0.067 Uiso 1 1 d D . .
N4 N 0.4538(7) 0.7937(6) 0.5424(4) 0.104(3) Uani 1 1 d . . .
C45 C 0.5891(4) 0.7247(3) 0.3261(3) 0.0441(13) Uani 1 1 d . . .
H45A H 0.6379 0.7144 0.2918 0.053 Uiso 1 1 calc R . .
H45B H 0.5659 0.6804 0.3337 0.053 Uiso 1 1 calc R . .
C46 C 0.6560(5) 0.7864(3) 0.3880(3) 0.0538(15) Uani 1 1 d . . .
H46A H 0.7332 0.7780 0.3999 0.065 Uiso 1 1 calc R . .
H46B H 0.6691 0.8321 0.3819 0.065 Uiso 1 1 calc R . .
C47 C 0.6234(6) 0.8469(4) 0.5020(3) 0.0643(18) Uani 1 1 d . . .
C48 C 0.7241(7) 0.9034(4) 0.5195(4) 0.078(2) Uani 1 1 d . . .
H48 H 0.7701 0.9018 0.4870 0.093 Uiso 1 1 calc R . .
C49 C 0.7597(9) 0.9599(5) 0.5798(5) 0.108(3) Uani 1 1 d . . .
H49 H 0.8262 0.9981 0.5885 0.130 Uiso 1 1 calc R . .
C50 C 0.6948(13) 0.9607(6) 0.6299(5) 0.131(5) Uani 1 1 d . . .
H50 H 0.7195 0.9992 0.6729 0.157 Uiso 1 1 calc R . .
C51 C 0.5947(11) 0.9052(7) 0.6162(5) 0.120(4) Uani 1 1 d . . .
H51 H 0.5511 0.9054 0.6493 0.144 Uiso 1 1 calc R . .
C52 C 0.5615(8) 0.8504(5) 0.5533(4) 0.085(2) Uani 1 1 d . . .
O105 O -0.0185(5) -0.0522(3) 0.0252(3) 0.0829(14) Uani 1 1 d . . .
O106 O -0.1177(5) -0.1250(3) 0.0588(3) 0.1069(19) Uani 1 1 d . . .
N5 N 0.1378(4) 0.0632(3) 0.1076(3) 0.0591(14) Uani 1 1 d D . .
H5N H 0.094(5) 0.033(3) 0.0637(18) 0.071 Uiso 1 1 d D . .
N6 N -0.0443(5) -0.0687(3) 0.0711(3) 0.0727(16) Uani 1 1 d . . .
C53 C 0.1635(5) 0.1933(3) 0.1414(3) 0.0492(15) Uani 1 1 d . . .
H53A H 0.0971 0.1833 0.1059 0.059 Uiso 1 1 calc R . .
H53B H 0.1333 0.2006 0.1823 0.059 Uiso 1 1 calc R . .
C54 C 0.2204(5) 0.1312(3) 0.1230(4) 0.0642(18) Uani 1 1 d . . .
H54A H 0.2562 0.1272 0.0842 0.077 Uiso 1 1 calc R . .
H54B H 0.2837 0.1406 0.1599 0.077 Uiso 1 1 calc R . .
C55 C 0.0994(5) 0.0416(3) 0.1544(3) 0.0558(16) Uani 1 1 d . . .
C56 C 0.1458(6) 0.0820(4) 0.2218(4) 0.0711(19) Uani 1 1 d . . .
H56 H 0.2041 0.1260 0.2359 0.085 Uiso 1 1 calc R . .
C57 C 0.1094(8) 0.0597(5) 0.2674(4) 0.090(2) Uani 1 1 d . . .
H57 H 0.1442 0.0881 0.3125 0.108 Uiso 1 1 calc R . .
C58 C 0.0224(8) -0.0038(5) 0.2500(5) 0.089(2) Uani 1 1 d . . .
H58 H -0.0031 -0.0182 0.2825 0.107 Uiso 1 1 calc R . .
C59 C -0.0241(6) -0.0439(4) 0.1856(5) 0.075(2) Uani 1 1 d . . .
H59 H -0.0824 -0.0877 0.1727 0.089 Uiso 1 1 calc R . .
C60 C 0.0112(5) -0.0226(3) 0.1371(3) 0.0581(17) Uani 1 1 d . . .
O109 O 0.9122(4) 0.8367(2) 0.3401(2) 0.0668(12) Uani 1 1 d . . .
O110 O 0.9517(7) 0.9381(3) 0.4227(3) 0.137(3) Uani 1 1 d . . .
N9 N 0.9744(4) 0.7239(2) 0.3460(2) 0.0483(12) Uani 1 1 d . . .
H9N H 0.9431 0.7423 0.3209 0.058 Uiso 1 1 calc R . .
N10 N 0.9564(5) 0.8740(3) 0.3984(3) 0.0618(14) Uani 1 1 d . . .
C69 C 0.8658(5) 0.5977(3) 0.3108(3) 0.0511(15) Uani 1 1 d . . .
H69A H 0.8723 0.5466 0.2900 0.061 Uiso 1 1 calc R . .
H69B H 0.8508 0.6082 0.3557 0.061 Uiso 1 1 calc R . .
C70 C 0.9753(5) 0.6472(3) 0.3144(3) 0.0558(16) Uani 1 1 d . . .
H70A H 1.0409 0.6386 0.3391 0.067 Uiso 1 1 calc R . .
H70B H 0.9897 0.6355 0.2692 0.067 Uiso 1 1 calc R . .
C71 C 1.0165(4) 0.7691(3) 0.4093(3) 0.0446(14) Uani 1 1 d . . .
C72 C 1.0723(5) 0.7478(3) 0.4547(3) 0.0551(16) Uani 1 1 d . . .
H72 H 1.0773 0.6985 0.4397 0.066 Uiso 1 1 calc R . .
C73 C 1.1190(6) 0.7936(4) 0.5180(3) 0.0638(18) Uani 1 1 d . . .
H73 H 1.1575 0.7760 0.5456 0.077 Uiso 1 1 calc R . .
C74 C 1.1121(6) 0.8669(4) 0.5442(3) 0.0711(19) Uani 1 1 d . . .
H74 H 1.1445 0.8988 0.5891 0.085 Uiso 1 1 calc R . .
C75 C 1.0576(6) 0.8901(3) 0.5033(3) 0.0630(17) Uani 1 1 d . . .
H75 H 1.0514 0.9393 0.5199 0.076 Uiso 1 1 calc R . .
C76 C 1.0101(5) 0.8435(3) 0.4373(3) 0.0490(14) Uani 1 1 d . . .
O111 O 0.5309(4) 0.4312(2) 0.5187(2) 0.0689(13) Uani 1 1 d . . .
O112 O 0.4674(4) 0.3923(2) 0.5885(2) 0.0640(12) Uani 1 1 d . . .
N11 N 0.4181(4) 0.3738(3) 0.3953(2) 0.0510(12) Uani 1 1 d D . .
H11N H 0.474(4) 0.412(3) 0.431(2) 0.061 Uiso 1 1 d D . .
N12 N 0.4572(4) 0.3906(3) 0.5324(2) 0.0499(12) Uani 1 1 d . . .
C77 C 0.4931(5) 0.4202(3) 0.3203(3) 0.0422(13) Uani 1 1 d . . .
H77A H 0.4859 0.4700 0.3474 0.051 Uiso 1 1 calc R . .
H77B H 0.5729 0.4159 0.3336 0.051 Uiso 1 1 calc R . .
C78 C 0.4011(5) 0.3636(3) 0.3270(3) 0.0451(14) Uani 1 1 d . . .
H78A H 0.3221 0.3687 0.3133 0.054 Uiso 1 1 calc R . .
H78B H 0.4076 0.3142 0.2982 0.054 Uiso 1 1 calc R . .
C79 C 0.3437(5) 0.3343(3) 0.4171(3) 0.0420(13) Uani 1 1 d . . .
C80 C 0.2421(5) 0.2831(3) 0.3743(3) 0.0497(14) Uani 1 1 d . . .
H80 H 0.2284 0.2757 0.3295 0.060 Uiso 1 1 calc R . .
C81 C 0.1620(5) 0.2435(3) 0.3950(3) 0.0539(15) Uani 1 1 d . . .
H81 H 0.0942 0.2100 0.3646 0.065 Uiso 1 1 calc R . .
C82 C 0.1800(5) 0.2522(3) 0.4603(3) 0.0551(16) Uani 1 1 d . . .
H82 H 0.1257 0.2241 0.4743 0.066 Uiso 1 1 calc R . .
C83 C 0.2768(5) 0.3019(3) 0.5039(3) 0.0513(15) Uani 1 1 d . . .
H83 H 0.2888 0.3091 0.5486 0.062 Uiso 1 1 calc R . .
C84 C 0.3572(5) 0.3416(3) 0.4829(3) 0.0442(13) Uani 1 1 d . . .
O113 O 0.8482(5) 1.1689(3) 0.3130(2) 0.0835(15) Uani 1 1 d . . .
O114 O 0.9391(4) 1.2139(3) 0.2549(3) 0.0838(15) Uani 1 1 d . . .
N13 N 0.7011(4) 1.0404(3) 0.2570(3) 0.0591(14) Uani 1 1 d D . .
H13N H 0.741(5) 1.083(3) 0.296(2) 0.071 Uiso 1 1 d D . .
N14 N 0.8666(4) 1.1646(3) 0.2585(3) 0.0600(14) Uani 1 1 d . . .
C85 C 0.6799(5) 0.9146(3) 0.2457(4) 0.0623(18) Uani 1 1 d . . .
H85A H 0.7297 0.9120 0.2126 0.075 Uiso 1 1 calc R . .
H85B H 0.7298 0.9212 0.2868 0.075 Uiso 1 1 calc R . .
C86 C 0.6216(6) 0.9784(3) 0.2589(4) 0.075(2) Uani 1 1 d . . .
H86A H 0.5495 0.9628 0.2253 0.090 Uiso 1 1 calc R . .
H86B H 0.5992 0.9931 0.3027 0.090 Uiso 1 1 calc R . .
C87 C 0.7273(5) 1.0428(3) 0.2001(3) 0.0530(15) Uani 1 1 d . . .
C88 C 0.6747(6) 0.9852(4) 0.1390(4) 0.072(2) Uani 1 1 d . . .
H88 H 0.6191 0.9445 0.1370 0.087 Uiso 1 1 calc R . .
C89 C 0.7029(8) 0.9868(6) 0.0814(5) 0.105(3) Uani 1 1 d . . .
H89 H 0.6673 0.9471 0.0402 0.126 Uiso 1 1 calc R . .
C90 C 0.7849(8) 1.0476(5) 0.0835(4) 0.090(2) Uani 1 1 d . . .
H90 H 0.8040 1.0484 0.0438 0.108 Uiso 1 1 calc R . .
C91 C 0.8341(6) 1.1024(4) 0.1400(4) 0.0701(19) Uani 1 1 d . . .
H91 H 0.8886 1.1428 0.1408 0.084 Uiso 1 1 calc R . .
C92 C 0.8078(5) 1.1028(3) 0.1998(3) 0.0519(15) Uani 1 1 d . . .
O115 O 1.3223(4) 0.9266(2) 0.2202(3) 0.0699(13) Uani 1 1 d . . .
O116 O 1.3623(5) 0.9796(3) 0.1568(3) 0.115(2) Uani 1 1 d . . .
N15 N 1.1633(3) 0.8042(2) 0.1759(2) 0.0401(11) Uani 1 1 d D . .
H15N H 1.212(4) 0.842(2) 0.2146(19) 0.048 Uiso 1 1 d D . .
N16 N 1.3061(4) 0.9284(3) 0.1653(3) 0.0651(15) Uani 1 1 d . . .
C93 C 0.9683(4) 0.7713(3) 0.1947(3) 0.0448(13) Uani 1 1 d . . .
H93A H 0.9804 0.8151 0.2367 0.054 Uiso 1 1 calc R . .
H93B H 0.9389 0.7828 0.1582 0.054 Uiso 1 1 calc R . .
C94 C 1.0821(4) 0.7481(3) 0.1852(3) 0.0411(13) Uani 1 1 d . . .
H94A H 1.1159 0.7421 0.2243 0.049 Uiso 1 1 calc R . .
H94B H 1.0677 0.7009 0.1462 0.049 Uiso 1 1 calc R . .
C95 C 1.1533(4) 0.8132(3) 0.1192(3) 0.0387(13) Uani 1 1 d . . .
C96 C 1.0734(5) 0.7617(3) 0.0621(3) 0.0547(15) Uani 1 1 d . . .
H96 H 1.0231 0.7215 0.0642 0.066 Uiso 1 1 calc R . .
C97 C 1.0663(6) 0.7680(4) 0.0044(4) 0.0727(19) Uani 1 1 d . . .
H97 H 1.0113 0.7320 -0.0329 0.087 Uiso 1 1 calc R . .
C98 C 1.1359(7) 0.8248(5) -0.0021(4) 0.078(2) Uani 1 1 d . . .
H98 H 1.1291 0.8280 -0.0432 0.094 Uiso 1 1 calc R . .
C99 C 1.2151(7) 0.8765(5) 0.0515(4) 0.075(2) Uani 1 1 d . . .
H99 H 1.2649 0.9157 0.0476 0.090 Uiso 1 1 calc R . .
C100 C 1.2231(5) 0.8720(3) 0.1118(3) 0.0511(15) Uani 1 1 d . . .
C61 C -0.1275(4) 0.3382(3) 0.1858(3) 0.0557(17) Uani 1 1 d . B .
H61A H -0.1081 0.3270 0.2240 0.067 Uiso 1 1 calc R . .
H61B H -0.1301 0.2948 0.1450 0.067 Uiso 1 1 calc R . .
C62 C -0.2445(5) 0.3584(3) 0.1850(4) 0.077(2) Uani 1 1 d . . .
H62A H -0.2463 0.3918 0.1634 0.092 Uiso 1 1 calc R A 1
H62B H -0.2561 0.3836 0.2308 0.092 Uiso 1 1 calc R A 1
N7A N -0.3420(7) 0.2890(5) 0.1475(4) 0.060(2) Uiso 0.599(6) 1 d P B 1
H7A H -0.3760 0.2765 0.1066 0.072 Uiso 0.599(6) 1 calc PR B 1
N8A N -0.4545(19) 0.1324(9) 0.0759(10) 0.193(11) Uiso 0.599(6) 1 d PD B 1
O50A O -0.4535(8) 0.1687(6) 0.0435(5) 0.100(3) Uiso 0.599(6) 1 d PD B 1
O51A O -0.5309(9) 0.0748(6) 0.0579(5) 0.104(3) Uiso 0.599(6) 1 d PD B 1
N7B N -0.3165(9) 0.3147(6) 0.2195(5) 0.044(3) Uiso 0.401(6) 1 d P B 2
H7B H -0.3176 0.3348 0.2619 0.053 Uiso 0.401(6) 1 calc PR B 2
N8B N -0.4538(12) 0.2237(7) 0.2675(6) 0.068(4) Uiso 0.401(6) 1 d PD B 2
O50B O -0.3911(9) 0.2821(6) 0.3113(5) 0.067(3) Uiso 0.401(6) 1 d PD B 2
O51B O -0.5313(11) 0.1894(7) 0.2844(6) 0.090(4) Uiso 0.401(6) 1 d PD B 2
C63 C -0.3745(3) 0.24682(19) 0.18103(18) 0.0456(13) Uiso 1 1 d G . .
C64A C -0.3502(3) 0.2780(2) 0.24952(18) 0.057(3) Uiso 0.599(6) 1 d PG B 1
H64A H -0.3051 0.3267 0.2733 0.068 Uiso 0.599(6) 1 calc PR B 1
C65A C -0.3918(3) 0.2378(3) 0.28327(17) 0.068(3) Uiso 0.599(6) 1 d PG B 1
H65A H -0.3752 0.2591 0.3301 0.082 Uiso 0.599(6) 1 calc PR B 1
C66A C -0.4578(3) 0.1665(3) 0.2485(2) 0.069(3) Uiso 0.599(6) 1 d PG B 1
H66A H -0.4862 0.1391 0.2716 0.082 Uiso 0.599(6) 1 calc PR B 1
C67A C -0.4821(3) 0.1354(2) 0.1801(2) 0.065(15) Uiso 0.599(6) 1 d PG B 1
H67A H -0.5272 0.0867 0.1563 0.078 Uiso 0.599(6) 1 calc PR B 1
C68A C -0.4405(3) 0.1755(2) 0.14629(17) 0.049(3) Uiso 0.599(6) 1 d PG B 1
C64B C -0.3675(3) 0.2187(3) 0.11202(17) 0.056(4) Uiso 0.401(6) 1 d PG B 2
H64B H -0.3168 0.2409 0.0917 0.067 Uiso 0.401(6) 1 calc PR B 2
C65B C -0.4659(4) 0.1402(3) 0.07578(17) 0.057(6) Uiso 0.401(6) 1 d PR B 2
H65B H -0.5117 0.1256 0.0334 0.068 Uiso 0.401(6) 1 calc PR B 2
C66B C -0.4788(3) 0.0992(2) 0.1067(2) 0.094(6) Uiso 0.401(6) 1 d PR B 2
H66B H -0.4859 0.0483 0.0847 0.112 Uiso 0.401(6) 1 calc PR B 2
C67B C -0.4821(3) 0.1354(2) 0.1800(2) 0.10(3) Uiso 0.401(6) 1 d PR B 2
H67B H -0.5179 0.1132 0.2055 0.120 Uiso 0.401(6) 1 calc PR B 2
C68B C -0.4316(3) 0.19577(19) 0.19817(17) 0.049(4) Uiso 0.401(6) 1 d PR B 2
O200 O 1.2539(6) 0.8516(3) 0.3242(3) 0.115(2) Uani 1 1 d . B .
C200 C 1.3379(8) 0.8724(4) 0.3650(4) 0.078(2) Uani 1 1 d . . .
C201 C 1.4556(8) 0.9107(5) 0.3641(5) 0.115(3) Uani 1 1 d . B .
H20A H 1.4513 0.9234 0.3264 0.172 Uiso 1 1 calc R . .
H20B H 1.5096 0.8789 0.3603 0.172 Uiso 1 1 calc R . .
H20C H 1.4839 0.9553 0.4050 0.172 Uiso 1 1 calc R . .
C202 C 1.3223(4) 0.8596(6) 0.4227(5) 0.169(6) Uani 1 1 d G B .
H20D H 1.2405 0.8564 0.4277 0.253 Uiso 1 1 calc R . .
H20E H 1.3732 0.8998 0.4619 0.253 Uiso 1 1 calc R . .
H20F H 1.3426 0.8138 0.4176 0.253 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C4 O4 C37 116.7(4) . . ?
C6 O6 C45 115.7(4) . . ?
C11 O11 C53 117.3(4) . . ?
C13 O13 C61 117.9(4) . . ?
C18 O18 C69 117.1(4) . . ?
C20 O20 C77 119.4(4) . . ?
C25 O25 C85 117.7(4) . . ?
C27 O27 C93 115.6(4) . . ?
C6 C1 C2 116.0(4) . . ?
C6 C1 C28 121.2(4) . . ?
C2 C1 C28 122.8(4) . . ?
C3 C2 C1 124.2(5) . . ?
C2 C3 C4 116.7(4) . . ?
C2 C3 C7 124.8(5) . . ?
C4 C3 C7 118.4(4) . . ?
O4 C4 C5 123.1(4) . . ?
O4 C4 C3 115.9(4) . . ?
C5 C4 C3 121.0(4) . . ?
C4 C5 C6 119.9(5) . . ?
C5 C6 C1 122.1(5) . . ?
C5 C6 O6 118.7(5) . . ?
C1 C6 O6 119.1(4) . . ?
C3 C7 C29 113.5(4) . . ?
C3 C7 C8 109.5(4) . . ?
C29 C7 C8 112.1(4) . . ?
C13 C8 C9 117.2(4) . . ?
C13 C8 C7 121.6(4) . . ?
C9 C8 C7 121.2(4) . . ?
C8 C9 C10 124.2(4) . . ?
C9 C10 C11 116.6(4) . . ?
C9 C10 C14 121.9(4) . . ?
C11 C10 C14 121.4(4) . . ?
O11 C11 C12 121.3(4) . . ?
O11 C11 C10 117.7(4) . . ?
C12 C11 C10 121.0(4) . . ?
C11 C12 C13 119.5(4) . . ?
C8 C13 C12 121.4(4) . . ?
C8 C13 O13 117.1(4) . . ?
C12 C13 O13 121.4(4) . . ?
C31 C14 C10 112.1(4) . . ?
C31 C14 C15 112.7(4) . . ?
C10 C14 C15 111.5(4) . . ?
C20 C15 C16 116.8(4) . . ?
C20 C15 C14 120.1(4) . . ?
C16 C15 C14 123.1(4) . . ?
C17 C16 C15 122.9(5) . . ?
C16 C17 C18 117.2(4) . . ?
C16 C17 C21 122.9(4) . . ?
C18 C17 C21 119.9(4) . . ?
C19 C18 C17 122.0(4) . . ?
C19 C18 O18 120.9(4) . . ?
C17 C18 O18 117.0(4) . . ?
C20 C19 C18 118.7(5) . . ?
O20 C20 C19 124.1(5) . . ?
O20 C20 C15 113.7(4) . . ?
C19 C20 C15 122.2(4) . . ?
C33 C21 C22 110.0(4) . . ?
C33 C21 C17 114.1(4) . . ?
C22 C21 C17 110.5(4) . . ?
C27 C22 C23 116.0(4) . . ?
C27 C22 C21 122.9(4) . . ?
C23 C22 C21 121.0(4) . . ?
C24 C23 C22 124.5(5) . . ?
C25 C26 C27 119.5(5) . . ?
C23 C24 C25 117.2(4) . . ?
C23 C24 C28 119.6(4) . . ?
C25 C24 C28 123.2(4) . . ?
C26 C25 O25 121.4(5) . . ?
C26 C25 C24 120.8(5) . . ?
O25 C25 C24 117.7(4) . . ?
C22 C27 O27 117.3(4) . . ?
C22 C27 C26 121.9(4) . . ?
O27 C27 C26 120.7(4) . . ?
C35 C28 C1 114.6(4) . . ?
C35 C28 C24 110.4(4) . . ?
C1 C28 C24 110.4(4) . . ?
C30 C29 C7 113.7(4) . . ?
C32 C31 C14 113.8(5) . . ?
C21 C33 C34 112.0(5) . . ?
C28 C35 C36 112.8(5) . . ?
C39 N1 C38 124.3(5) . . ?
O102 N2 O101 120.4(5) . . ?
O102 N2 C44 119.2(5) . . ?
O101 N2 C44 120.4(5) . . ?
O4 C37 C38 108.2(4) . . ?
N1 C38 C37 114.2(5) . . ?
N1 C39 C44 124.3(5) . . ?
N1 C39 C40 120.7(5) . . ?
C44 C39 C40 115.0(5) . . ?
C41 C40 C39 122.0(5) . . ?
C40 C41 C42 121.4(6) . . ?
C43 C42 C41 119.1(6) . . ?
C42 C43 C44 120.6(6) . . ?
C43 C44 C39 121.9(5) . . ?
C43 C44 N2 116.7(5) . . ?
C39 C44 N2 121.3(5) . . ?
C47 N3 C46 123.6(5) . . ?
O103 N4 O104 125.4(10) . . ?
O103 N4 C52 118.5(7) . . ?
O104 N4 C52 116.1(10) . . ?
O6 C45 C46 108.0(4) . . ?
N3 C46 C45 108.9(4) . . ?
N3 C47 C48 121.5(6) . . ?
N3 C47 C52 123.1(7) . . ?
C48 C47 C52 115.4(7) . . ?
C49 C48 C47 124.0(8) . . ?
C48 C49 C50 118.4(10) . . ?
C51 C50 C49 120.5(9) . . ?
C52 C51 C50 118.1(10) . . ?
C51 C52 C47 123.5(10) . . ?
C51 C52 N4 114.9(9) . . ?
C47 C52 N4 121.6(7) . . ?
C55 N5 C54 124.1(6) . . ?
O106 N6 O105 120.2(6) . . ?
O106 N6 C60 119.7(7) . . ?
O105 N6 C60 120.1(5) . . ?
O11 C53 C54 108.2(4) . . ?
N5 C54 C53 111.8(5) . . ?
N5 C55 C56 121.9(6) . . ?
N5 C55 C60 122.0(6) . . ?
C56 C55 C60 116.1(6) . . ?
C57 C56 C55 121.5(7) . . ?
C56 C57 C58 122.1(8) . . ?
C59 C58 C57 117.8(8) . . ?
C58 C59 C60 121.7(7) . . ?
C59 C60 N6 116.8(6) . . ?
C59 C60 C55 120.7(7) . . ?
N6 C60 C55 122.5(6) . . ?
C71 N9 C70 126.4(5) . . ?
O109 N10 O110 118.4(6) . . ?
O109 N10 C76 120.9(5) . . ?
O110 N10 C76 120.7(6) . . ?
O18 C69 C70 109.1(5) . . ?
N9 C70 C69 113.6(5) . . ?
N9 C71 C72 123.0(5) . . ?
N9 C71 C76 123.3(5) . . ?
C72 C71 C76 113.7(5) . . ?
C73 C72 C71 123.5(6) . . ?
C72 C73 C74 121.6(6) . . ?
C75 C74 C73 117.6(6) . . ?
C74 C75 C76 121.5(6) . . ?
C75 C76 N10 116.8(5) . . ?
C75 C76 C71 122.1(6) . . ?
N10 C76 C71 121.0(5) . . ?
C79 N11 C78 122.4(5) . . ?
O112 N12 O111 121.2(5) . . ?
O112 N12 C84 119.0(4) . . ?
O111 N12 C84 119.8(5) . . ?
O20 C77 C78 103.2(4) . . ?
N11 C78 C77 109.0(4) . . ?
N11 C79 C80 120.6(5) . . ?
N11 C79 C84 124.5(5) . . ?
C80 C79 C84 114.8(4) . . ?
C81 C80 C79 122.5(5) . . ?
C80 C81 C82 120.4(6) . . ?
C83 C82 C81 119.2(5) . . ?
C82 C83 C84 120.2(6) . . ?
C83 C84 C79 122.8(5) . . ?
C83 C84 N12 115.5(5) . . ?
C79 C84 N12 121.7(5) . . ?
C87 N13 C86 123.5(6) . . ?
O113 N14 O114 120.1(5) . . ?
O113 N14 C92 120.7(5) . . ?
O114 N14 C92 119.2(6) . . ?
O25 C85 C86 107.9(5) . . ?
N13 C86 C85 110.7(5) . . ?
N13 C87 C88 120.6(6) . . ?
N13 C87 C92 122.4(6) . . ?
C88 C87 C92 117.1(6) . . ?
C89 C88 C87 120.6(7) . . ?
C88 C89 C90 120.4(8) . . ?
C91 C90 C89 120.0(8) . . ?
C90 C91 C92 121.3(7) . . ?
C91 C92 N14 116.9(5) . . ?
C91 C92 C87 120.5(6) . . ?
N14 C92 C87 122.6(5) . . ?
C95 N15 C94 123.1(4) . . ?
O116 N16 O115 120.4(6) . . ?
O116 N16 C100 119.0(6) . . ?
O115 N16 C100 120.7(5) . . ?
O27 C93 C94 107.1(4) . . ?
N15 C94 C93 108.4(4) . . ?
N15 C95 C96 120.8(5) . . ?
N15 C95 C100 123.7(5) . . ?
C96 C95 C100 115.4(5) . . ?
C97 C96 C95 121.6(6) . . ?
C96 C97 C98 122.3(7) . . ?
C99 C98 C97 118.9(7) . . ?
C98 C99 C100 120.1(7) . . ?
C99 C100 C95 121.7(6) . . ?
C99 C100 N16 116.7(6) . . ?
C95 C100 N16 121.5(6) . . ?
O13 C61 C62 107.1(4) . . ?
C61 C62 N7A 109.1(5) . . ?
C61 C62 N7B 104.7(6) . . ?
N7A C62 N7B 56.0(5) . . ?
C63 N7A C62 116.9(7) . . ?
O50A N8A O51A 120.1(19) . . ?
O50A N8A C68A 113.6(15) . . ?
O51A N8A C68A 110.2(14) . . ?
C63 N7B C62 116.6(8) . . ?
O51B N8B O50B 116.9(13) . . ?
O51B N8B C68B 122.4(11) . . ?
O50B N8B C68B 120.6(10) . . ?
N7B C63 C68B 128.8(5) . . ?
N7B C63 C64A 54.4(5) . . ?
C68B C63 C64A 74.7 . . ?
N7B C63 C68A 174.0(5) . . ?
C68B C63 C68A 45.4 . . ?
C64A C63 C68A 120.0 . . ?
N7B C63 N7A 65.5(6) . . ?
C68B C63 N7A 163.3(4) . . ?
C64A C63 N7A 119.8(4) . . ?
C68A C63 N7A 119.9(4) . . ?
N7B C63 C64B 117.6(5) . . ?
C68B C63 C64B 113.2 . . ?
C64A C63 C64B 165.3 . . ?
C68A C63 C64B 68.3 . . ?
N7A C63 C64B 54.8(4) . . ?
C63 C64A C65A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C67A C68A C63 120.0 . . ?
C67A C68A N8A 113.7(6) . . ?
C63 C68A N8A 125.4(6) . . ?
C63 C64B C65B 105.8 . . ?
C66B C65B C64B 118.0 . . ?
C65B C66B C67B 117.7 . . ?
C68B C67B C66B 105.4 . . ?
C67B C68B C63 146.1 . . ?
C67B C68B N8B 98.1(5) . . ?
C63 C68B N8B 115.5(5) . . ?
O200 C200 C202 115.1(7) . . ?
O200 C200 C201 127.2(8) . . ?
C202 C200 C201 117.8(8) . . ?
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
O4 C4 1.375(5) . ?
O4 C37 1.425(6) . ?
O6 C6 1.389(6) . ?
O6 C45 1.444(6) . ?
O11 C11 1.374(6) . ?
O11 C53 1.426(6) . ?
O13 C13 1.393(6) . ?
O13 C61 1.405(6) . ?
O18 C18 1.396(5) . ?
O18 C69 1.409(6) . ?
O20 C20 1.379(5) . ?
O20 C77 1.426(6) . ?
O25 C25 1.387(6) . ?
O25 C85 1.412(6) . ?
O27 C27 1.393(6) . ?
O27 C93 1.437(6) . ?
C1 C6 1.387(7) . ?
C1 C2 1.398(7) . ?
C1 C28 1.525(6) . ?
C2 C3 1.391(6) . ?
C3 C4 1.399(7) . ?
C3 C7 1.507(7) . ?
C4 C5 1.380(7) . ?
C5 C6 1.381(6) . ?
C7 C29 1.531(7) . ?
C7 C8 1.535(7) . ?
C8 C13 1.377(6) . ?
C8 C9 1.384(6) . ?
C9 C10 1.388(7) . ?
C10 C11 1.399(6) . ?
C10 C14 1.528(6) . ?
C11 C12 1.388(7) . ?
C12 C13 1.391(7) . ?
C14 C31 1.519(7) . ?
C14 C15 1.530(7) . ?
C15 C20 1.389(7) . ?
C15 C16 1.402(6) . ?
C16 C17 1.389(7) . ?
C17 C18 1.390(7) . ?
C17 C21 1.532(6) . ?
C18 C19 1.383(6) . ?
C19 C20 1.382(7) . ?
C21 C33 1.523(7) . ?
C21 C22 1.531(7) . ?
C22 C27 1.383(7) . ?
C22 C23 1.390(7) . ?
C23 C24 1.380(7) . ?
C26 C25 1.379(7) . ?
C26 C27 1.395(7) . ?
C24 C25 1.394(7) . ?
C24 C28 1.527(7) . ?
C28 C35 1.522(7) . ?
C29 C30 1.526(7) . ?
C31 C32 1.508(7) . ?
C33 C34 1.527(7) . ?
C35 C36 1.530(7) . ?
O101 N2 1.252(6) . ?
O102 N2 1.228(6) . ?
N1 C39 1.343(7) . ?
N1 C38 1.459(7) . ?
N2 C44 1.438(7) . ?
C37 C38 1.503(7) . ?
C39 C44 1.421(7) . ?
C39 C40 1.425(8) . ?
C40 C41 1.355(8) . ?
C41 C42 1.391(8) . ?
C42 C43 1.364(8) . ?
C43 C44 1.392(8) . ?
O103 N4 1.193(9) . ?
O104 N4 1.206(8) . ?
N3 C47 1.355(8) . ?
N3 C46 1.457(7) . ?
N4 C52 1.491(12) . ?
C45 C46 1.482(8) . ?
C47 C48 1.405(10) . ?
C47 C52 1.416(10) . ?
C48 C49 1.353(11) . ?
C49 C50 1.426(15) . ?
C50 C51 1.402(15) . ?
C51 C52 1.377(12) . ?
O105 N6 1.259(7) . ?
O106 N6 1.229(6) . ?
N5 C55 1.383(8) . ?
N5 C54 1.448(7) . ?
N6 C60 1.415(9) . ?
C53 C54 1.485(8) . ?
C55 C56 1.399(9) . ?
C55 C60 1.417(8) . ?
C56 C57 1.358(10) . ?
C57 C58 1.398(12) . ?
C58 C59 1.345(11) . ?
C59 C60 1.402(9) . ?
O109 N10 1.224(6) . ?
O110 N10 1.227(7) . ?
N9 C71 1.336(7) . ?
N9 C70 1.456(7) . ?
N10 C76 1.424(8) . ?
C69 C70 1.472(7) . ?
C71 C72 1.410(8) . ?
C71 C76 1.428(8) . ?
C72 C73 1.347(9) . ?
C73 C74 1.408(9) . ?
C74 C75 1.352(9) . ?
C75 C76 1.398(8) . ?
O111 N12 1.246(6) . ?
O112 N12 1.242(6) . ?
N11 C79 1.351(6) . ?
N11 C78 1.454(7) . ?
N12 C84 1.440(7) . ?
C77 C78 1.511(7) . ?
C79 C80 1.410(8) . ?
C79 C84 1.418(7) . ?
C80 C81 1.378(7) . ?
C81 C82 1.397(8) . ?
C82 C83 1.370(8) . ?
C83 C84 1.385(7) . ?
O113 N14 1.239(6) . ?
O114 N14 1.242(6) . ?
N13 C87 1.366(8) . ?
N13 C86 1.464(7) . ?
N14 C92 1.419(8) . ?
C85 C86 1.532(8) . ?
C87 C88 1.399(9) . ?
C87 C92 1.422(8) . ?
C88 C89 1.383(11) . ?
C89 C90 1.422(12) . ?
C90 C91 1.306(10) . ?
C91 C92 1.412(9) . ?
O115 N16 1.246(7) . ?
O116 N16 1.236(6) . ?
N15 C95 1.358(6) . ?
N15 C94 1.463(6) . ?
N16 C100 1.416(8) . ?
C93 C94 1.516(7) . ?
C95 C96 1.408(8) . ?
C95 C100 1.415(7) . ?
C96 C97 1.352(9) . ?
C97 C98 1.371(10) . ?
C98 C99 1.364(11) . ?
C99 C100 1.392(9) . ?
C61 C62 1.515(8) . ?
C62 N7A 1.530(10) . ?
C62 N7B 1.597(12) . ?
N7A C63 1.390(9) . ?
N8A O50A 1.231(14) . ?
N8A O51A 1.246(13) . ?
N8A C68A 1.45(2) . ?
N7B C63 1.324(11) . ?
N8B O51B 1.242(12) . ?
N8B O50B 1.250(12) . ?
N8B C68B 1.505(14) . ?
C63 C68B 1.3534 . ?
C63 C64A 1.3900 . ?
C63 C68A 1.3900 . ?
C63 C64B 1.4455 . ?
C64A C65A 1.3900 . ?
C65A C66A 1.3900 . ?
C66A C67A 1.3900 . ?
C67A C68A 1.3900 . ?
C64B C65B 1.6507 . ?
C65B C66B 1.2876 . ?
C66B C67B 1.5287 . ?
C67B C68B 1.1628 . ?
O200 C200 1.168(9) . ?
C200 C202 1.448(11) . ?
C200 C201 1.479(11) . ?
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 H1N O101 0.88 1.98 2.633(6) 129.8 .
N3 H3N O103 0.96(3) 1.90(5) 2.620(7) 130(5) .
N5 H5N O105 0.96(3) 1.82(5) 2.596(7) 136(5) .
N5 H5N O105 0.96(3) 2.31(5) 3.073(8) 135(5) 2
N7A H7A O50A 0.88 2.07 2.640(13) 121.4 .
N7B H7B O50B 0.88 2.00 2.602(15) 124.8 .
N9 H9N O109 0.88 1.93 2.606(6) 132.4 .
N11 H11N O111 0.95(3) 1.87(5) 2.639(6) 136(5) .
N13 H13N O113 0.96(3) 1.86(5) 2.624(6) 134(5) .
N15 H15N O115 0.95(3) 1.94(5) 2.612(6) 126(4) .
N15 H15N O200 0.95(3) 2.38(4) 3.091(8) 131(4) .
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
C6 C1 C2 C3 2.0(7) . . . . ?
C28 C1 C2 C3 179.4(4) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C7 -176.0(4) . . . . ?
C37 O4 C4 C5 -21.8(7) . . . . ?
C37 O4 C4 C3 157.3(4) . . . . ?
C2 C3 C4 O4 179.2(4) . . . . ?
C7 C3 C4 O4 -4.2(6) . . . . ?
C2 C3 C4 C5 -1.7(7) . . . . ?
C7 C3 C4 C5 174.9(4) . . . . ?
O4 C4 C5 C6 179.7(4) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C4 C5 C6 C1 1.7(7) . . . . ?
C4 C5 C6 O6 178.4(4) . . . . ?
C2 C1 C6 C5 -3.0(7) . . . . ?
C28 C1 C6 C5 179.5(4) . . . . ?
C2 C1 C6 O6 -179.6(4) . . . . ?
C28 C1 C6 O6 2.9(7) . . . . ?
C45 O6 C6 C5 64.9(6) . . . . ?
C45 O6 C6 C1 -118.3(5) . . . . ?
C2 C3 C7 C29 -12.8(7) . . . . ?
C4 C3 C7 C29 170.9(4) . . . . ?
C2 C3 C7 C8 113.3(5) . . . . ?
C4 C3 C7 C8 -62.9(5) . . . . ?
C3 C7 C8 C13 133.8(5) . . . . ?
C29 C7 C8 C13 -99.2(5) . . . . ?
C3 C7 C8 C9 -43.1(6) . . . . ?
C29 C7 C8 C9 83.8(5) . . . . ?
C13 C8 C9 C10 1.5(7) . . . . ?
C7 C8 C9 C10 178.6(5) . . . . ?
C8 C9 C10 C11 -1.2(7) . . . . ?
C8 C9 C10 C14 178.3(4) . . . . ?
C53 O11 C11 C12 23.6(7) . . . . ?
C53 O11 C11 C10 -157.2(5) . . . . ?
C9 C10 C11 O11 -179.8(4) . . . . ?
C14 C10 C11 O11 0.7(7) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C14 C10 C11 C12 179.9(5) . . . . ?
O11 C11 C12 C13 -178.8(5) . . . . ?
C10 C11 C12 C13 2.0(8) . . . . ?
C9 C8 C13 C12 -0.1(7) . . . . ?
C7 C8 C13 C12 -177.1(5) . . . . ?
C9 C8 C13 O13 178.8(4) . . . . ?
C7 C8 C13 O13 1.7(7) . . . . ?
C11 C12 C13 C8 -1.6(8) . . . . ?
C11 C12 C13 O13 179.6(5) . . . . ?
C61 O13 C13 C8 161.4(5) . . . . ?
C61 O13 C13 C12 -19.8(7) . . . . ?
C9 C10 C14 C31 -76.7(6) . . . . ?
C11 C10 C14 C31 102.8(5) . . . . ?
C9 C10 C14 C15 50.7(6) . . . . ?
C11 C10 C14 C15 -129.8(5) . . . . ?
C31 C14 C15 C20 -165.4(4) . . . . ?
C10 C14 C15 C20 67.5(6) . . . . ?
C31 C14 C15 C16 13.6(6) . . . . ?
C10 C14 C15 C16 -113.5(5) . . . . ?
C20 C15 C16 C17 3.3(7) . . . . ?
C14 C15 C16 C17 -175.7(4) . . . . ?
C15 C16 C17 C18 -2.7(7) . . . . ?
C15 C16 C17 C21 178.9(4) . . . . ?
C16 C17 C18 C19 0.6(7) . . . . ?
C21 C17 C18 C19 179.0(4) . . . . ?
C16 C17 C18 O18 -178.4(4) . . . . ?
C21 C17 C18 O18 0.1(6) . . . . ?
C69 O18 C18 C19 54.0(6) . . . . ?
C69 O18 C18 C17 -127.0(5) . . . . ?
C17 C18 C19 C20 0.7(7) . . . . ?
O18 C18 C19 C20 179.7(4) . . . . ?
C77 O20 C20 C19 2.9(7) . . . . ?
C77 O20 C20 C15 -178.1(4) . . . . ?
C18 C19 C20 O20 178.8(4) . . . . ?
C18 C19 C20 C15 -0.1(7) . . . . ?
C16 C15 C20 O20 179.1(4) . . . . ?
C14 C15 C20 O20 -1.8(6) . . . . ?
C16 C15 C20 C19 -1.9(7) . . . . ?
C14 C15 C20 C19 177.2(4) . . . . ?
C16 C17 C21 C33 -17.4(6) . . . . ?
C18 C17 C21 C33 164.2(4) . . . . ?
C16 C17 C21 C22 107.3(5) . . . . ?
C18 C17 C21 C22 -71.1(6) . . . . ?
C33 C21 C22 C27 -102.3(5) . . . . ?
C17 C21 C22 C27 130.8(5) . . . . ?
C33 C21 C22 C23 75.6(5) . . . . ?
C17 C21 C22 C23 -51.3(6) . . . . ?
C27 C22 C23 C24 -1.1(7) . . . . ?
C21 C22 C23 C24 -179.2(4) . . . . ?
C22 C23 C24 C25 1.9(7) . . . . ?
C22 C23 C24 C28 -178.0(4) . . . . ?
C27 C26 C25 O25 178.0(5) . . . . ?
C27 C26 C25 C24 0.7(8) . . . . ?
C85 O25 C25 C26 3.7(8) . . . . ?
C85 O25 C25 C24 -179.0(5) . . . . ?
C23 C24 C25 C26 -1.7(7) . . . . ?
C28 C24 C25 C26 178.2(5) . . . . ?
C23 C24 C25 O25 -179.0(4) . . . . ?
C28 C24 C25 O25 0.8(7) . . . . ?
C23 C22 C27 O27 178.2(4) . . . . ?
C21 C22 C27 O27 -3.8(7) . . . . ?
C23 C22 C27 C26 0.1(7) . . . . ?
C21 C22 C27 C26 178.1(4) . . . . ?
C93 O27 C27 C22 155.0(4) . . . . ?
C93 O27 C27 C26 -26.9(6) . . . . ?
C25 C26 C27 C22 0.1(8) . . . . ?
C25 C26 C27 O27 -178.0(4) . . . . ?
C6 C1 C28 C35 177.9(4) . . . . ?
C2 C1 C28 C35 0.6(6) . . . . ?
C6 C1 C28 C24 52.4(6) . . . . ?
C2 C1 C28 C24 -124.9(5) . . . . ?
C23 C24 C28 C35 -76.5(5) . . . . ?
C25 C24 C28 C35 103.6(6) . . . . ?
C23 C24 C28 C1 51.3(6) . . . . ?
C25 C24 C28 C1 -128.5(5) . . . . ?
C3 C7 C29 C30 -174.4(4) . . . . ?
C8 C7 C29 C30 60.9(6) . . . . ?
C10 C14 C31 C32 -60.0(6) . . . . ?
C15 C14 C31 C32 173.3(5) . . . . ?
C22 C21 C33 C34 66.2(5) . . . . ?
C17 C21 C33 C34 -168.8(4) . . . . ?
C1 C28 C35 C36 174.3(4) . . . . ?
C24 C28 C35 C36 -60.2(6) . . . . ?
C4 O4 C37 C38 -168.7(4) . . . . ?
C39 N1 C38 C37 -78.8(6) . . . . ?
O4 C37 C38 N1 -62.7(6) . . . . ?
C38 N1 C39 C44 -175.4(5) . . . . ?
C38 N1 C39 C40 5.1(8) . . . . ?
N1 C39 C40 C41 179.1(5) . . . . ?
C44 C39 C40 C41 -0.4(8) . . . . ?
C39 C40 C41 C42 -0.7(9) . . . . ?
C40 C41 C42 C43 1.2(8) . . . . ?
C41 C42 C43 C44 -0.6(8) . . . . ?
C42 C43 C44 C39 -0.5(8) . . . . ?
C42 C43 C44 N2 177.9(5) . . . . ?
N1 C39 C44 C43 -178.5(5) . . . . ?
C40 C39 C44 C43 1.0(7) . . . . ?
N1 C39 C44 N2 3.2(8) . . . . ?
C40 C39 C44 N2 -177.3(5) . . . . ?
O102 N2 C44 C43 0.9(7) . . . . ?
O101 N2 C44 C43 -178.2(5) . . . . ?
O102 N2 C44 C39 179.3(5) . . . . ?
O101 N2 C44 C39 0.2(7) . . . . ?
C6 O6 C45 C46 -151.0(4) . . . . ?
C47 N3 C46 C45 -175.5(6) . . . . ?
O6 C45 C46 N3 68.9(6) . . . . ?
C46 N3 C47 C48 2.6(10) . . . . ?
C46 N3 C47 C52 -176.6(6) . . . . ?
N3 C47 C48 C49 177.9(7) . . . . ?
C52 C47 C48 C49 -2.9(11) . . . . ?
C47 C48 C49 C50 3.3(12) . . . . ?
C48 C49 C50 C51 -1.8(14) . . . . ?
C49 C50 C51 C52 0.0(15) . . . . ?
C50 C51 C52 C47 0.3(13) . . . . ?
C50 C51 C52 N4 -179.5(8) . . . . ?
N3 C47 C52 C51 -179.8(7) . . . . ?
C48 C47 C52 C51 1.0(11) . . . . ?
N3 C47 C52 N4 0.0(10) . . . . ?
C48 C47 C52 N4 -179.2(7) . . . . ?
O103 N4 C52 C51 -174.8(8) . . . . ?
O104 N4 C52 C51 6.6(11) . . . . ?
O103 N4 C52 C47 5.4(11) . . . . ?
O104 N4 C52 C47 -173.3(8) . . . . ?
C11 O11 C53 C54 166.0(5) . . . . ?
C55 N5 C54 C53 -79.5(7) . . . . ?
O11 C53 C54 N5 -175.9(5) . . . . ?
C54 N5 C55 C56 -5.6(9) . . . . ?
C54 N5 C55 C60 174.7(5) . . . . ?
N5 C55 C56 C57 -178.6(6) . . . . ?
C60 C55 C56 C57 1.2(9) . . . . ?
C55 C56 C57 C58 -1.2(11) . . . . ?
C56 C57 C58 C59 1.1(12) . . . . ?
C57 C58 C59 C60 -1.1(11) . . . . ?
C58 C59 C60 N6 -179.6(6) . . . . ?
C58 C59 C60 C55 1.2(10) . . . . ?
O106 N6 C60 C59 -1.4(9) . . . . ?
O105 N6 C60 C59 178.6(6) . . . . ?
O106 N6 C60 C55 177.8(6) . . . . ?
O105 N6 C60 C55 -2.2(9) . . . . ?
N5 C55 C60 C59 178.6(5) . . . . ?
C56 C55 C60 C59 -1.2(8) . . . . ?
N5 C55 C60 N6 -0.6(9) . . . . ?
C56 C55 C60 N6 179.6(6) . . . . ?
C18 O18 C69 C70 148.4(4) . . . . ?
C71 N9 C70 C69 95.4(7) . . . . ?
O18 C69 C70 N9 60.9(7) . . . . ?
C70 N9 C71 C72 2.1(8) . . . . ?
C70 N9 C71 C76 -178.5(5) . . . . ?
N9 C71 C72 C73 177.4(5) . . . . ?
C76 C71 C72 C73 -2.1(8) . . . . ?
C71 C72 C73 C74 1.9(9) . . . . ?
C72 C73 C74 C75 -0.6(10) . . . . ?
C73 C74 C75 C76 -0.3(10) . . . . ?
C74 C75 C76 N10 -179.0(6) . . . . ?
C74 C75 C76 C71 -0.1(9) . . . . ?
O109 N10 C76 C75 -179.6(5) . . . . ?
O110 N10 C76 C75 -0.8(9) . . . . ?
O109 N10 C76 C71 1.5(8) . . . . ?
O110 N10 C76 C71 -179.7(7) . . . . ?
N9 C71 C76 C75 -178.3(5) . . . . ?
C72 C71 C76 C75 1.2(8) . . . . ?
N9 C71 C76 N10 0.5(8) . . . . ?
C72 C71 C76 N10 -179.9(5) . . . . ?
C20 O20 C77 C78 175.6(4) . . . . ?
C79 N11 C78 C77 175.3(5) . . . . ?
O20 C77 C78 N11 178.9(4) . . . . ?
C78 N11 C79 C80 -2.9(8) . . . . ?
C78 N11 C79 C84 179.2(5) . . . . ?
N11 C79 C80 C81 -177.8(6) . . . . ?
C84 C79 C80 C81 0.3(8) . . . . ?
C79 C80 C81 C82 -0.8(9) . . . . ?
C80 C81 C82 C83 1.5(9) . . . . ?
C81 C82 C83 C84 -1.6(9) . . . . ?
C82 C83 C84 C79 1.0(9) . . . . ?
C82 C83 C84 N12 -178.3(5) . . . . ?
N11 C79 C84 C83 177.6(5) . . . . ?
C80 C79 C84 C83 -0.4(8) . . . . ?
N11 C79 C84 N12 -3.1(8) . . . . ?
C80 C79 C84 N12 178.9(5) . . . . ?
O112 N12 C84 C83 2.7(7) . . . . ?
O111 N12 C84 C83 -176.4(5) . . . . ?
O112 N12 C84 C79 -176.6(5) . . . . ?
O111 N12 C84 C79 4.3(8) . . . . ?
C25 O25 C85 C86 174.7(5) . . . . ?
C87 N13 C86 C85 74.1(8) . . . . ?
O25 C85 C86 N13 -156.9(6) . . . . ?
C86 N13 C87 C88 2.1(9) . . . . ?
C86 N13 C87 C92 -178.0(5) . . . . ?
N13 C87 C88 C89 -178.7(7) . . . . ?
C92 C87 C88 C89 1.4(10) . . . . ?
C87 C88 C89 C90 -0.8(12) . . . . ?
C88 C89 C90 C91 -0.1(13) . . . . ?
C89 C90 C91 C92 0.2(12) . . . . ?
C90 C91 C92 N14 179.5(7) . . . . ?
C90 C91 C92 C87 0.6(10) . . . . ?
O113 N14 C92 C91 -179.9(6) . . . . ?
O114 N14 C92 C91 -1.5(8) . . . . ?
O113 N14 C92 C87 -1.0(9) . . . . ?
O114 N14 C92 C87 177.4(6) . . . . ?
N13 C87 C92 C91 178.7(6) . . . . ?
C88 C87 C92 C91 -1.3(9) . . . . ?
N13 C87 C92 N14 -0.1(9) . . . . ?
C88 C87 C92 N14 179.8(5) . . . . ?
C27 O27 C93 C94 -165.4(4) . . . . ?
C95 N15 C94 C93 -74.6(6) . . . . ?
O27 C93 C94 N15 173.2(4) . . . . ?
C94 N15 C95 C96 -9.5(7) . . . . ?
C94 N15 C95 C100 172.8(5) . . . . ?
N15 C95 C96 C97 -176.7(5) . . . . ?
C100 C95 C96 C97 1.1(8) . . . . ?
C95 C96 C97 C98 -0.2(10) . . . . ?
C96 C97 C98 C99 0.1(11) . . . . ?
C97 C98 C99 C100 -1.1(11) . . . . ?
C98 C99 C100 C95 2.2(10) . . . . ?
C98 C99 C100 N16 -179.0(6) . . . . ?
N15 C95 C100 C99 175.7(5) . . . . ?
C96 C95 C100 C99 -2.1(8) . . . . ?
N15 C95 C100 N16 -3.1(8) . . . . ?
C96 C95 C100 N16 179.2(5) . . . . ?
O116 N16 C100 C99 3.4(8) . . . . ?
O115 N16 C100 C99 -176.8(5) . . . . ?
O116 N16 C100 C95 -177.8(6) . . . . ?
O115 N16 C100 C95 2.0(8) . . . . ?
C13 O13 C61 C62 -162.1(5) . . . . ?
O13 C61 C62 N7A 152.1(6) . . . . ?
O13 C61 C62 N7B -149.3(6) . . . . ?
C61 C62 N7A C63 78.3(8) . . . . ?
N7B C62 N7A C63 -16.9(6) . . . . ?
C61 C62 N7B C63 -85.7(9) . . . . ?
N7A C62 N7B C63 17.7(7) . . . . ?
C62 N7B C63 C68B 172.3(4) . . . . ?
C62 N7B C63 C64A 165.3(10) . . . . ?
C62 N7B C63 N7A -17.8(7) . . . . ?
C62 N7B C63 C64B -0.1(10) . . . . ?
C62 N7A C63 N7B 18.6(7) . . . . ?
C62 N7A C63 C68B 170.1(9) . . . . ?
C62 N7A C63 C64A 21.5(8) . . . . ?
C62 N7A C63 C68A -164.3(4) . . . . ?
C62 N7A C63 C64B -142.2(8) . . . . ?
N7B C63 C64A C65A 177.4(6) . . . . ?
C68B C63 C64A C65A 3.1 . . . . ?
C68A C63 C64A C65A 0.0 . . . . ?
N7A C63 C64A C65A 174.2(4) . . . . ?
C64B C63 C64A C65A -121.4 . . . . ?
C63 C64A C65A C66A 0.0 . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C66A C67A C68A C63 0.0 . . . . ?
C66A C67A C68A N8A 169.6(11) . . . . ?
C68B C63 C68A C67A -4.2 . . . . ?
C64A C63 C68A C67A 0.0 . . . . ?
N7A C63 C68A C67A -174.2(4) . . . . ?
C64B C63 C68A C67A 166.5 . . . . ?
C68B C63 C68A N8A -172.5(12) . . . . ?
C64A C63 C68A N8A -168.3(12) . . . . ?
N7A C63 C68A N8A 17.5(12) . . . . ?
C64B C63 C68A N8A -1.8(12) . . . . ?
O50A N8A C68A C67A 158.2(13) . . . . ?
O51A N8A C68A C67A 20(2) . . . . ?
O50A N8A C68A C63 -33(2) . . . . ?
O51A N8A C68A C63 -170.9(10) . . . . ?
N7B C63 C64B C65B -170.1(5) . . . . ?
C68B C63 C64B C65B 16.3 . . . . ?
C64A C63 C64B C65B 136.4 . . . . ?
C68A C63 C64B C65B 9.1 . . . . ?
N7A C63 C64B C65B -150.3(5) . . . . ?
C63 C64B C65B C66B -38.5 . . . . ?
C64B C65B C66B C67B 43.8 . . . . ?
C65B C66B C67B C68B -24.8 . . . . ?
C66B C67B C68B C63 2.5 . . . . ?
C66B C67B C68B N8B 174.7(6) . . . . ?
N7B C63 C68B C67B -174.4(6) . . . . ?
C64A C63 C68B C67B -168.5 . . . . ?
C68A C63 C68B C67B 7.7 . . . . ?
N7A C63 C68B C67B 39.4(14) . . . . ?
C64B C63 C68B C67B -1.7 . . . . ?
N7B C63 C68B N8B 14.1(9) . . . . ?
C64A C63 C68B N8B 20.0(6) . . . . ?
C68A C63 C68B N8B -163.7(6) . . . . ?
N7A C63 C68B N8B -132.1(15) . . . . ?
C64B C63 C68B N8B -173.2(6) . . . . ?
O51B N8B C68B C67B -16.3(15) . . . . ?
O50B N8B C68B C67B 161.2(12) . . . . ?
O51B N8B C68B C63 158.9(12) . . . . ?
O50B N8B C68B C63 -23.5(15) . . . . ?
