#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/80/1508033.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_1508033
loop_
_publ_author_name
'Miwa, Kazuhiro'
'Furusho, Yoshio'
'Yashima, Eiji'
_publ_section_title
;
 Ion-triggered spring-like motion of a double helicate accompanied by
 anisotropic twisting.
;
_journal_issue                   6
_journal_name_full               'Nature chemistry'
_journal_page_first              444
_journal_page_last               449
_journal_paper_doi               10.1038/nchem.649
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         '(C124 H140 B2 N2 O8) (C2N)'
_chemical_formula_sum            'C126 H140 B2 N3 O8'
_chemical_formula_weight         1846.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           27
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2c'
_symmetry_space_group_name_H-M   'P c c 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.130(3)
_cell_length_b                   25.587(4)
_cell_length_c                   31.300(6)
_cell_measurement_reflns_used    9141
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.38
_cell_measurement_theta_min      2.18
_cell_volume                     12117(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            85762
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.9523
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3964
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2.5(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    contsr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1280
_refine_ls_number_reflns         27659
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.1037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[s²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2745
_refine_ls_wR_factor_ref         0.3175
_reflns_number_gt                16428
_reflns_number_total             27659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.649-s2.cif
_cod_data_source_block           kzm427e
_cod_original_cell_volume        12118(4)
_cod_original_sg_symbol_H-M      Pcc2
_cod_database_code               1508033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, z+1/2'
'x, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.0951(3) -0.3292(2) 0.36426(18) 0.0606(13) Uani 1 1 d . . .
C1 C -0.0391(5) -0.3762(3) 0.3701(3) 0.075(2) Uani 1 1 d . . .
H123 H 0.0235 -0.3662 0.3657 0.090 Uiso 1 1 calc R . .
H124 H -0.0546 -0.4020 0.3478 0.090 Uiso 1 1 calc R . .
C2 C -0.0475(4) -0.4020(2) 0.4131(2) 0.0539(14) Uani 1 1 d . . .
C3 C 0.0058(4) -0.3872(2) 0.4467(2) 0.0623(17) Uani 1 1 d . . .
H1 H 0.0491 -0.3609 0.4424 0.075 Uiso 1 1 calc R . .
C4 C -0.0022(5) -0.4090(3) 0.4850(3) 0.079(2) Uani 1 1 d . . .
H2 H 0.0345 -0.3974 0.5077 0.095 Uiso 1 1 calc R . .
C5 C -0.0645(6) -0.4493(3) 0.4925(3) 0.092(3) Uani 1 1 d . . .
H3 H -0.0707 -0.4647 0.5200 0.111 Uiso 1 1 calc R . .
C6 C -0.1153(6) -0.4653(3) 0.4589(4) 0.100(3) Uani 1 1 d . . .
H4 H -0.1567 -0.4928 0.4626 0.120 Uiso 1 1 calc R . .
C7 C -0.1071(5) -0.4425(2) 0.4213(3) 0.082(2) Uani 1 1 d . . .
H5 H -0.1437 -0.4543 0.3986 0.098 Uiso 1 1 calc R . .
C8 C -0.1916(4) -0.3409(3) 0.3708(3) 0.073(2) Uani 1 1 d . . .
H105 H -0.2261 -0.3089 0.3666 0.109 Uiso 1 1 calc R . .
H106 H -0.2009 -0.3539 0.3999 0.109 Uiso 1 1 calc R . .
H107 H -0.2107 -0.3674 0.3502 0.109 Uiso 1 1 calc R . .
C9 C -0.0828(8) -0.3102(6) 0.3183(3) 0.149(6) Uani 1 1 d . . .
H108 H -0.1203 -0.2796 0.3134 0.223 Uiso 1 1 calc R . .
H109 H -0.0994 -0.3381 0.2985 0.223 Uiso 1 1 calc R . .
H110 H -0.0207 -0.3007 0.3137 0.223 Uiso 1 1 calc R . .
C10 C -0.0703(5) -0.2866(3) 0.3938(3) 0.094(3) Uani 1 1 d . . .
H111 H -0.1095 -0.2566 0.3893 0.141 Uiso 1 1 calc R . .
H112 H -0.0090 -0.2761 0.3884 0.141 Uiso 1 1 calc R . .
H113 H -0.0759 -0.2987 0.4234 0.141 Uiso 1 1 calc R . .
N2 N 0.4063(3) -0.17297(18) 0.31363(19) 0.0584(13) Uani 1 1 d . . .
C11 C 0.4253(4) -0.1938(2) 0.3575(2) 0.0594(16) Uani 1 1 d . . .
H125 H 0.4840 -0.2110 0.3570 0.071 Uiso 1 1 calc R . .
H126 H 0.3810 -0.2211 0.3642 0.071 Uiso 1 1 calc R . .
C12 C 0.4249(4) -0.1540(2) 0.3934(2) 0.0606(16) Uani 1 1 d . . .
C13 C 0.5007(4) -0.1270(2) 0.4041(2) 0.0605(15) Uani 1 1 d . . .
H6 H 0.5530 -0.1325 0.3879 0.073 Uiso 1 1 calc R . .
C14 C 0.5022(6) -0.0926(2) 0.4375(3) 0.083(2) Uani 1 1 d . . .
H7 H 0.5543 -0.0733 0.4436 0.099 Uiso 1 1 calc R . .
C15 C 0.4241(6) -0.0858(3) 0.4633(3) 0.086(2) Uani 1 1 d . . .
H8 H 0.4242 -0.0629 0.4872 0.104 Uiso 1 1 calc R . .
C16 C 0.3481(5) -0.1139(3) 0.4521(2) 0.0727(19) Uani 1 1 d . . .
H9 H 0.2958 -0.1107 0.4687 0.087 Uiso 1 1 calc R . .
C17 C 0.3496(4) -0.1461(2) 0.4172(2) 0.0635(16) Uani 1 1 d . . .
H10 H 0.2968 -0.1637 0.4091 0.076 Uiso 1 1 calc R . .
C18 C 0.4215(5) -0.2177(3) 0.2814(3) 0.082(2) Uani 1 1 d . . .
H114 H 0.4823 -0.2304 0.2839 0.123 Uiso 1 1 calc R . .
H115 H 0.4115 -0.2047 0.2523 0.123 Uiso 1 1 calc R . .
H116 H 0.3802 -0.2463 0.2874 0.123 Uiso 1 1 calc R . .
C19 C 0.3148(4) -0.1543(3) 0.3102(2) 0.0610(16) Uani 1 1 d . . .
H117 H 0.3054 -0.1257 0.3305 0.091 Uiso 1 1 calc R . .
H118 H 0.2742 -0.1830 0.3168 0.091 Uiso 1 1 calc R . .
H119 H 0.3039 -0.1418 0.2811 0.091 Uiso 1 1 calc R . .
C20 C 0.4694(5) -0.1286(3) 0.3018(3) 0.073(2) Uani 1 1 d . . .
H120 H 0.5306 -0.1407 0.3046 0.109 Uiso 1 1 calc R . .
H121 H 0.4596 -0.0989 0.3210 0.109 Uiso 1 1 calc R . .
H122 H 0.4585 -0.1177 0.2723 0.109 Uiso 1 1 calc R . .
B1 B 0.2832(4) 0.19142(19) 0.33715(16) 0.0304(11) Uani 1 1 d . . .
O1 O 0.2621(2) 0.23308(11) 0.30819(11) 0.0384(8) Uani 1 1 d . . .
O2 O 0.3124(2) 0.14268(11) 0.31753(10) 0.0299(7) Uani 1 1 d . . .
O3 O 0.3572(2) 0.20445(12) 0.36535(10) 0.0353(7) Uani 1 1 d . . .
O4 O -0.1984(2) -0.18674(11) 0.36153(10) 0.0282(6) Uani 1 1 d . . .
C21 C 0.3192(3) 0.24582(17) 0.27664(14) 0.0316(10) Uani 1 1 d . . .
C22 C 0.3570(4) 0.29544(18) 0.27579(17) 0.0441(13) Uani 1 1 d . . .
H11 H 0.3488 0.3184 0.2993 0.053 Uiso 1 1 calc R . .
C23 C 0.4066(4) 0.31157(19) 0.24087(16) 0.0425(12) Uani 1 1 d . . .
H12 H 0.4317 0.3456 0.2408 0.051 Uiso 1 1 calc R . .
C24 C 0.4201(4) 0.27952(19) 0.20652(15) 0.0414(12) Uani 1 1 d . . .
C25 C 0.3881(4) 0.22863(19) 0.20882(16) 0.0447(13) Uani 1 1 d . . .
H13 H 0.4024 0.2049 0.1866 0.054 Uiso 1 1 calc R . .
C26 C 0.3346(3) 0.21089(16) 0.24348(14) 0.0335(10) Uani 1 1 d . . .
C27 C 0.2898(3) 0.12567(17) 0.27823(14) 0.0296(9) Uani 1 1 d . . .
C28 C 0.2973(4) 0.15805(17) 0.24204(15) 0.0383(11) Uani 1 1 d . . .
C29 C 0.2735(5) 0.1369(2) 0.20175(16) 0.0592(18) Uani 1 1 d . . .
H14 H 0.2780 0.1588 0.1773 0.071 Uiso 1 1 calc R . .
C30 C 0.2443(5) 0.0863(2) 0.19612(17) 0.0570(16) Uani 1 1 d . . .
C31 C 0.2420(4) 0.0552(2) 0.23255(18) 0.0528(15) Uani 1 1 d . . .
H15 H 0.2258 0.0196 0.2295 0.063 Uiso 1 1 calc R . .
C32 C 0.2622(3) 0.07345(16) 0.27325(15) 0.0317(10) Uani 1 1 d . . .
C33 C 0.1711(3) 0.00561(14) 0.30763(14) 0.0270(9) Uani 1 1 d . . .
H16 H 0.1301 0.0107 0.2850 0.032 Uiso 1 1 calc R . .
C34 C 0.2480(3) 0.03675(15) 0.30959(15) 0.0323(10) Uani 1 1 d . . .
C35 C 0.3056(3) 0.02891(17) 0.34276(15) 0.0346(10) Uani 1 1 d . . .
H17 H 0.3577 0.0495 0.3445 0.042 Uiso 1 1 calc R . .
C36 C 0.2895(3) -0.00837(17) 0.37388(17) 0.0373(11) Uani 1 1 d . . .
H18 H 0.3302 -0.0131 0.3967 0.045 Uiso 1 1 calc R . .
C37 C 0.2138(3) -0.03882(16) 0.37164(15) 0.0306(10) Uani 1 1 d . . .
H19 H 0.2027 -0.0642 0.3932 0.037 Uiso 1 1 calc R . .
C38 C 0.1543(3) -0.03277(16) 0.33859(15) 0.0290(9) Uani 1 1 d . . .
C39 C 0.0128(3) -0.07522(14) 0.36540(13) 0.0246(9) Uani 1 1 d . . .
H20 H 0.0260 -0.0631 0.3934 0.030 Uiso 1 1 calc R . .
C40 C 0.0725(3) -0.06491(15) 0.33290(13) 0.0247(9) Uani 1 1 d . . .
C41 C 0.0537(3) -0.08421(17) 0.29156(14) 0.0321(10) Uani 1 1 d . . .
H21 H 0.0934 -0.0781 0.2686 0.038 Uiso 1 1 calc R . .
C42 C -0.0238(3) -0.11218(16) 0.28500(15) 0.0327(10) Uani 1 1 d . . .
H22 H -0.0367 -0.1249 0.2572 0.039 Uiso 1 1 calc R . .
C43 C -0.0816(3) -0.12189(16) 0.31710(15) 0.0302(10) Uani 1 1 d . . .
H23 H -0.1333 -0.1418 0.3115 0.036 Uiso 1 1 calc R . .
C44 C -0.0663(3) -0.10285(15) 0.35878(14) 0.0258(9) Uani 1 1 d . . .
C45 C -0.1926(3) -0.15229(15) 0.39481(13) 0.0255(9) Uani 1 1 d . . .
C46 C -0.1315(3) -0.11089(15) 0.39367(13) 0.0241(8) Uani 1 1 d . . .
C47 C -0.1335(3) -0.07551(16) 0.42882(14) 0.0289(9) Uani 1 1 d . . .
H24 H -0.0950 -0.0462 0.4284 0.035 Uiso 1 1 calc R . .
C48 C -0.1887(3) -0.08182(16) 0.46340(14) 0.0292(9) Uani 1 1 d . . .
C49 C -0.2411(3) -0.12668(17) 0.46488(14) 0.0307(9) Uani 1 1 d . . .
H25 H -0.2763 -0.1331 0.4895 0.037 Uiso 1 1 calc R . .
C50 C -0.2432(3) -0.16254(15) 0.43111(13) 0.0272(9) Uani 1 1 d . . .
C51 C -0.3432(3) -0.23258(17) 0.40184(15) 0.0326(10) Uani 1 1 d . . .
C52 C -0.2909(3) -0.21279(16) 0.43522(14) 0.0291(9) Uani 1 1 d . . .
C53 C -0.2787(3) -0.24382(17) 0.47146(15) 0.0316(10) Uani 1 1 d . . .
H26 H -0.2442 -0.2305 0.4943 0.038 Uiso 1 1 calc R . .
C54 C -0.3153(3) -0.29357(17) 0.47539(15) 0.0359(10) Uani 1 1 d . . .
C55 C -0.3704(4) -0.31053(18) 0.44229(17) 0.0413(12) Uani 1 1 d . . .
H27 H -0.3996 -0.3432 0.4451 0.050 Uiso 1 1 calc R . .
C56 C -0.3838(3) -0.28145(17) 0.40578(16) 0.0355(10) Uani 1 1 d . . .
H28 H -0.4202 -0.2945 0.3835 0.043 Uiso 1 1 calc R . .
B2 B 0.2105(4) -0.31142(19) 0.32856(18) 0.0362(13) Uani 1 1 d . . .
O5 O 0.1341(3) -0.30604(14) 0.30157(12) 0.0488(9) Uani 1 1 d . . .
O6 O 0.2943(2) -0.31666(11) 0.30504(10) 0.0357(8) Uani 1 1 d . . .
O7 O 0.2311(2) -0.26475(11) 0.35432(11) 0.0413(9) Uani 1 1 d . . .
O8 O 0.1862(2) -0.35746(11) 0.35519(10) 0.0311(7) Uani 1 1 d . . .
C57 C 0.1445(4) -0.2771(2) 0.26542(17) 0.0478(14) Uani 1 1 d . . .
C58 C 0.1016(4) -0.2295(2) 0.26147(18) 0.0550(16) Uani 1 1 d . . .
H29 H 0.0656 -0.2175 0.2843 0.066 Uiso 1 1 calc R . .
C59 C 0.1096(5) -0.1992(2) 0.2254(2) 0.0646(19) Uani 1 1 d . . .
H30 H 0.0821 -0.1658 0.2243 0.078 Uiso 1 1 calc R . .
C60 C 0.1584(5) -0.2172(2) 0.19025(17) 0.0560(16) Uani 1 1 d . . .
C61 C 0.2004(4) -0.2661(2) 0.19472(17) 0.0505(14) Uani 1 1 d . . .
H31 H 0.2338 -0.2794 0.1714 0.061 Uiso 1 1 calc R . .
C62 C 0.1949(4) -0.2956(2) 0.23214(17) 0.0508(15) Uani 1 1 d . . .
C63 C 0.3003(3) -0.35184(17) 0.27249(15) 0.0337(10) Uani 1 1 d . . .
C64 C 0.2482(3) -0.3446(2) 0.23609(16) 0.0407(12) Uani 1 1 d . . .
C65 C 0.2510(4) -0.3806(2) 0.20302(16) 0.0451(13) Uani 1 1 d . . .
H32 H 0.2141 -0.3757 0.1788 0.054 Uiso 1 1 calc R . .
C66 C 0.3068(4) -0.4237(2) 0.20454(16) 0.0444(13) Uani 1 1 d . A .
C67 C 0.3658(3) -0.42702(18) 0.23929(16) 0.0381(11) Uani 1 1 d . . .
H33 H 0.4078 -0.4546 0.2396 0.046 Uiso 1 1 calc R . .
C68 C 0.3655(3) -0.39165(17) 0.27337(16) 0.0342(10) Uani 1 1 d . . .
C69 C 0.4211(3) -0.37345(16) 0.34798(15) 0.0302(10) Uani 1 1 d . . .
H34 H 0.3716 -0.3512 0.3524 0.036 Uiso 1 1 calc R . .
C70 C 0.4334(3) -0.39641(14) 0.30828(14) 0.0266(9) Uani 1 1 d . . .
C71 C 0.5122(3) -0.42632(15) 0.30232(15) 0.0304(10) Uani 1 1 d . . .
H35 H 0.5249 -0.4404 0.2749 0.036 Uiso 1 1 calc R . .
C72 C 0.5710(3) -0.43529(15) 0.33597(16) 0.0316(10) Uani 1 1 d . . .
C73 C 0.5531(3) -0.41455(15) 0.37546(16) 0.0313(10) Uani 1 1 d . . .
H36 H 0.5909 -0.4222 0.3989 0.038 Uiso 1 1 calc R . .
C74 C 0.4796(3) -0.38226(16) 0.38150(15) 0.0326(10) Uani 1 1 d . . .
H37 H 0.4697 -0.3663 0.4085 0.039 Uiso 1 1 calc R . .
C75 C 0.7170(3) -0.46180(17) 0.30120(17) 0.0382(11) Uani 1 1 d . . .
H38 H 0.7105 -0.4354 0.2801 0.046 Uiso 1 1 calc R . .
C76 C 0.6514(3) -0.46910(15) 0.33176(15) 0.0302(10) Uani 1 1 d . . .
C77 C 0.6635(3) -0.50784(16) 0.36174(16) 0.0324(10) Uani 1 1 d . . .
H39 H 0.6184 -0.5134 0.3823 0.039 Uiso 1 1 calc R . .
C78 C 0.7388(3) -0.53940(15) 0.36342(14) 0.0274(9) Uani 1 1 d . . .
C79 C 0.8035(3) -0.53139(18) 0.33212(18) 0.0416(12) Uani 1 1 d . . .
H40 H 0.8554 -0.5523 0.3319 0.050 Uiso 1 1 calc R . .
C80 C 0.7919(4) -0.4930(2) 0.30155(18) 0.0442(12) Uani 1 1 d . . .
H41 H 0.8361 -0.4880 0.2804 0.053 Uiso 1 1 calc R . .
C81 C 0.1798(3) -0.25251(16) 0.38879(16) 0.0325(11) Uani 1 1 d . . .
C82 C 0.1338(3) -0.20529(17) 0.38942(16) 0.0367(11) Uani 1 1 d . . .
H127 H 0.1312 -0.1849 0.3641 0.044 Uiso 1 1 calc R . .
C83 C 0.0924(3) -0.18755(15) 0.42544(16) 0.0326(10) Uani 1 1 d . . .
H128 H 0.0620 -0.1551 0.4247 0.039 Uiso 1 1 calc R . .
C84 C 0.0941(3) -0.21617(16) 0.46289(16) 0.0334(10) Uani 1 1 d . . .
C85 C 0.1374(3) -0.26420(15) 0.46134(14) 0.0301(10) Uani 1 1 d . . .
H129 H 0.1371 -0.2853 0.4863 0.036 Uiso 1 1 calc R . .
C86 C 0.1805(3) -0.28278(16) 0.42576(15) 0.0317(10) Uani 1 1 d . . .
C87 C 0.2236(3) -0.37022(16) 0.39284(14) 0.0298(10) Uani 1 1 d . . .
C88 C 0.2255(3) -0.33508(15) 0.42774(15) 0.0296(9) Uani 1 1 d . . .
C89 C 0.2630(3) -0.35056(17) 0.46574(16) 0.0358(10) Uani 1 1 d . . .
H130 H 0.2665 -0.3258 0.4883 0.043 Uiso 1 1 calc R . .
C90 C 0.2960(3) -0.40053(17) 0.47277(15) 0.0349(10) Uani 1 1 d . . .
C91 C 0.2883(3) -0.43546(16) 0.43809(15) 0.0320(10) Uani 1 1 d . . .
H131 H 0.3058 -0.4708 0.4423 0.038 Uiso 1 1 calc R . .
C92 C 0.2567(3) -0.42101(16) 0.39830(14) 0.0281(9) Uani 1 1 d . . .
C93 C 0.4716(5) 0.2971(2) 0.16680(17) 0.0568(17) Uani 1 1 d . . .
C94 C 0.5635(6) 0.2933(5) 0.1744(3) 0.119(4) Uani 1 1 d . . .
H42 H 0.5958 0.3045 0.1488 0.178 Uiso 1 1 calc R . .
H43 H 0.5788 0.2570 0.1811 0.178 Uiso 1 1 calc R . .
H44 H 0.5796 0.3158 0.1985 0.178 Uiso 1 1 calc R . .
C95 C 0.4527(10) 0.3578(3) 0.1599(3) 0.136(5) Uani 1 1 d . . .
H45 H 0.3896 0.3631 0.1544 0.203 Uiso 1 1 calc R . .
H46 H 0.4870 0.3704 0.1354 0.203 Uiso 1 1 calc R . .
H47 H 0.4700 0.3771 0.1856 0.203 Uiso 1 1 calc R . .
C96 C 0.4430(8) 0.2694(4) 0.1277(2) 0.127(5) Uani 1 1 d . . .
H48 H 0.3791 0.2737 0.1239 0.191 Uiso 1 1 calc R . .
H49 H 0.4571 0.2322 0.1302 0.191 Uiso 1 1 calc R . .
H50 H 0.4739 0.2841 0.1029 0.191 Uiso 1 1 calc R . .
C97 C 0.2189(7) 0.0641(3) 0.1527(2) 0.088(3) Uani 1 1 d . . .
C98 C 0.2297(12) 0.0997(4) 0.1181(2) 0.175(7) Uani 1 1 d . . .
H51 H 0.2888 0.1152 0.1193 0.263 Uiso 1 1 calc R . .
H52 H 0.1851 0.1274 0.1201 0.263 Uiso 1 1 calc R . .
H53 H 0.2225 0.0810 0.0910 0.263 Uiso 1 1 calc R . .
C99 C 0.2875(12) 0.0183(6) 0.1426(3) 0.202(8) Uani 1 1 d . . .
H54 H 0.3476 0.0326 0.1418 0.303 Uiso 1 1 calc R . .
H55 H 0.2733 0.0026 0.1149 0.303 Uiso 1 1 calc R . .
H56 H 0.2837 -0.0084 0.1650 0.303 Uiso 1 1 calc R . .
C100 C 0.1343(7) 0.0374(5) 0.1535(3) 0.123(4) Uani 1 1 d . . .
H57 H 0.1337 0.0120 0.1770 0.185 Uiso 1 1 calc R . .
H58 H 0.1252 0.0191 0.1264 0.185 Uiso 1 1 calc R . .
H59 H 0.0869 0.0629 0.1578 0.185 Uiso 1 1 calc R . .
C101 C -0.1918(4) -0.04367(17) 0.50091(16) 0.0376(11) Uani 1 1 d . . .
C102 C -0.1367(6) 0.0062(3) 0.4915(3) 0.088(3) Uani 1 1 d . . .
H60 H -0.1573 0.0222 0.4649 0.132 Uiso 1 1 calc R . .
H61 H -0.0742 -0.0032 0.4887 0.132 Uiso 1 1 calc R . .
H62 H -0.1439 0.0311 0.5151 0.132 Uiso 1 1 calc R . .
C103 C -0.2896(5) -0.0260(3) 0.5063(2) 0.073(2) Uani 1 1 d . . .
H63 H -0.3098 -0.0091 0.4800 0.109 Uiso 1 1 calc R . .
H64 H -0.2939 -0.0013 0.5302 0.109 Uiso 1 1 calc R . .
H65 H -0.3266 -0.0566 0.5122 0.109 Uiso 1 1 calc R . .
C104 C -0.1628(6) -0.0681(3) 0.5410(2) 0.077(2) Uani 1 1 d . . .
H66 H -0.1656 -0.0424 0.5642 0.116 Uiso 1 1 calc R . .
H67 H -0.1020 -0.0806 0.5379 0.116 Uiso 1 1 calc R . .
H68 H -0.2017 -0.0976 0.5478 0.116 Uiso 1 1 calc R . .
C105 C -0.2959(4) -0.32737(18) 0.51537(16) 0.0416(12) Uani 1 1 d . . .
C106 C -0.1988(5) -0.3243(3) 0.5272(2) 0.0717(19) Uani 1 1 d . . .
H69 H -0.1630 -0.3376 0.5034 0.108 Uiso 1 1 calc R . .
H70 H -0.1879 -0.3455 0.5527 0.108 Uiso 1 1 calc R . .
H71 H -0.1828 -0.2879 0.5330 0.108 Uiso 1 1 calc R . .
C107 C -0.3512(5) -0.3074(3) 0.55217(19) 0.0689(18) Uani 1 1 d . . .
H72 H -0.4140 -0.3099 0.5448 0.103 Uiso 1 1 calc R . .
H73 H -0.3360 -0.2708 0.5579 0.103 Uiso 1 1 calc R . .
H74 H -0.3394 -0.3285 0.5777 0.103 Uiso 1 1 calc R . .
C108 C -0.3192(6) -0.3845(2) 0.5079(2) 0.0684(19) Uani 1 1 d . . .
H75 H -0.2836 -0.3983 0.4843 0.103 Uiso 1 1 calc R . .
H76 H -0.3821 -0.3875 0.5007 0.103 Uiso 1 1 calc R . .
H77 H -0.3069 -0.4047 0.5339 0.103 Uiso 1 1 calc R . .
C109 C 0.0489(4) -0.19697(18) 0.50295(17) 0.0411(12) Uani 1 1 d . . .
C110 C 0.0773(6) -0.1411(3) 0.5121(3) 0.096(3) Uani 1 1 d . . .
H78 H 0.0480 -0.1287 0.5381 0.144 Uiso 1 1 calc R . .
H79 H 0.0607 -0.1187 0.4880 0.144 Uiso 1 1 calc R . .
H80 H 0.1415 -0.1399 0.5160 0.144 Uiso 1 1 calc R . .
C111 C -0.0507(4) -0.1975(3) 0.4967(2) 0.0609(16) Uani 1 1 d . . .
H81 H -0.0796 -0.1848 0.5227 0.091 Uiso 1 1 calc R . .
H82 H -0.0703 -0.2332 0.4906 0.091 Uiso 1 1 calc R . .
H83 H -0.0663 -0.1747 0.4727 0.091 Uiso 1 1 calc R . .
C112 C 0.0723(7) -0.2293(3) 0.5417(2) 0.097(3) Uani 1 1 d . . .
H84 H 0.0417 -0.2152 0.5668 0.146 Uiso 1 1 calc R . .
H85 H 0.1363 -0.2280 0.5464 0.146 Uiso 1 1 calc R . .
H86 H 0.0540 -0.2656 0.5370 0.146 Uiso 1 1 calc R . .
C113 C 0.3349(4) -0.41656(18) 0.51559(17) 0.0451(12) Uani 1 1 d . . .
C114 C 0.4055(7) -0.3752(4) 0.5291(3) 0.116(4) Uani 1 1 d . . .
H87 H 0.4535 -0.3747 0.5081 0.174 Uiso 1 1 calc R . .
H88 H 0.4292 -0.3842 0.5572 0.174 Uiso 1 1 calc R . .
H89 H 0.3779 -0.3405 0.5304 0.174 Uiso 1 1 calc R . .
C115 C 0.3795(8) -0.4698(3) 0.5146(3) 0.110(4) Uani 1 1 d . . .
H90 H 0.4260 -0.4698 0.4928 0.164 Uiso 1 1 calc R . .
H91 H 0.3357 -0.4967 0.5077 0.164 Uiso 1 1 calc R . .
H92 H 0.4057 -0.4772 0.5426 0.164 Uiso 1 1 calc R . .
C116 C 0.2626(8) -0.4156(5) 0.5486(3) 0.138(5) Uani 1 1 d . . .
H93 H 0.2359 -0.3807 0.5494 0.207 Uiso 1 1 calc R . .
H94 H 0.2875 -0.4239 0.5767 0.207 Uiso 1 1 calc R . .
H95 H 0.2174 -0.4414 0.5412 0.207 Uiso 1 1 calc R . .
C117 C 0.1676(5) -0.1832(3) 0.1505(2) 0.069(2) Uani 1 1 d . . .
C118 C 0.2089(12) -0.1329(5) 0.1625(4) 0.174(7) Uani 1 1 d . . .
H96 H 0.2143 -0.1107 0.1371 0.261 Uiso 1 1 calc R . .
H97 H 0.2677 -0.1393 0.1745 0.261 Uiso 1 1 calc R . .
H98 H 0.1721 -0.1152 0.1838 0.261 Uiso 1 1 calc R . .
C119 C 0.0713(8) -0.1630(6) 0.1376(4) 0.162(6) Uani 1 1 d . . .
H99 H 0.0754 -0.1413 0.1118 0.244 Uiso 1 1 calc R . .
H100 H 0.0465 -0.1423 0.1610 0.244 Uiso 1 1 calc R . .
H101 H 0.0329 -0.1931 0.1319 0.244 Uiso 1 1 calc R . .
C120 C 0.2015(14) -0.2117(5) 0.1143(3) 0.235(12) Uani 1 1 d . . .
H102 H 0.2046 -0.1885 0.0894 0.352 Uiso 1 1 calc R . .
H103 H 0.1621 -0.2411 0.1078 0.352 Uiso 1 1 calc R . .
H104 H 0.2607 -0.2250 0.1209 0.352 Uiso 1 1 calc R . .
C121 C 0.3041(4) -0.4651(2) 0.16936(16) 0.0430(12) Uani 1 1 d . . .
C122 C 0.2154(9) -0.4890(6) 0.1710(5) 0.092(7) Uani 0.64(2) 1 d P A 1
H141 H 0.2167 -0.5229 0.1564 0.138 Uiso 0.64(2) 1 calc PR A 1
H142 H 0.1728 -0.4660 0.1568 0.138 Uiso 0.64(2) 1 calc PR A 1
H143 H 0.1979 -0.4941 0.2009 0.138 Uiso 0.64(2) 1 calc PR A 1
C123 C 0.305(4) -0.5171(9) 0.1840(10) 0.14(2) Uani 0.36(2) 1 d P A 2
H132 H 0.2840 -0.5404 0.1613 0.217 Uiso 0.36(2) 1 calc PR A 2
H133 H 0.2665 -0.5204 0.2090 0.217 Uiso 0.36(2) 1 calc PR A 2
H134 H 0.3656 -0.5269 0.1919 0.217 Uiso 0.36(2) 1 calc PR A 2
C124 C 0.3763(14) -0.5043(9) 0.1750(7) 0.123(11) Uani 0.64(2) 1 d P A 1
H144 H 0.3658 -0.5244 0.2012 0.184 Uiso 0.64(2) 1 calc PR A 1
H145 H 0.4332 -0.4862 0.1771 0.184 Uiso 0.64(2) 1 calc PR A 1
H146 H 0.3772 -0.5280 0.1504 0.184 Uiso 0.64(2) 1 calc PR A 1
C125 C 0.382(3) -0.4524(15) 0.1389(10) 0.14(2) Uani 0.36(2) 1 d P A 2
H135 H 0.4359 -0.4462 0.1557 0.207 Uiso 0.36(2) 1 calc PR A 2
H136 H 0.3683 -0.4210 0.1222 0.207 Uiso 0.36(2) 1 calc PR A 2
H137 H 0.3920 -0.4819 0.1195 0.207 Uiso 0.36(2) 1 calc PR A 2
C126 C 0.3035(16) -0.4382(5) 0.1268(4) 0.093(7) Uani 0.64(2) 1 d P A 1
H147 H 0.3629 -0.4393 0.1143 0.139 Uiso 0.64(2) 1 calc PR A 1
H148 H 0.2853 -0.4017 0.1305 0.139 Uiso 0.64(2) 1 calc PR A 1
H149 H 0.2618 -0.4559 0.1077 0.139 Uiso 0.64(2) 1 calc PR A 1
C127 C 0.2243(17) -0.4529(13) 0.1343(7) 0.094(11) Uani 0.36(2) 1 d P A 2
H138 H 0.2323 -0.4751 0.1091 0.142 Uiso 0.36(2) 1 calc PR A 2
H139 H 0.2266 -0.4161 0.1258 0.142 Uiso 0.36(2) 1 calc PR A 2
H140 H 0.1668 -0.4604 0.1474 0.142 Uiso 0.36(2) 1 calc PR A 2
N9 N 0.5247(12) 0.2241(6) 0.4968(5) 0.212(6) Uiso 1 1 d . . .
C136 C 0.4614(13) 0.1866(7) 0.5250(6) 0.127(6) Uiso 0.674(15) 1 d P B 3
C140 C 0.4128(11) 0.1627(6) 0.5442(6) 0.114(5) Uiso 0.674(15) 1 d P B 3
C137 C 0.6116(19) 0.2238(10) 0.5137(9) 0.089(8) Uiso 0.326(15) 1 d P B 4
C141 C 0.667(2) 0.2075(13) 0.5388(11) 0.114(11) Uiso 0.326(15) 1 d P B 4
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'
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
C10 N1 C1 112.1(5) . .
C10 N1 C8 107.9(6) . .
C1 N1 C8 112.2(6) . .
C10 N1 C9 108.8(8) . .
C1 N1 C9 107.7(6) . .
C8 N1 C9 108.0(7) . .
N1 C1 C2 114.6(6) . .
N1 C1 H123 108.6 . .
C2 C1 H123 108.6 . .
N1 C1 H124 108.6 . .
C2 C1 H124 108.6 . .
H123 C1 H124 107.6 . .
C3 C2 C7 116.1(7) . .
C3 C2 C1 120.9(6) . .
C7 C2 C1 123.0(6) . .
C4 C3 C2 121.4(6) . .
C4 C3 H1 119.3 . .
C2 C3 H1 119.3 . .
C3 C4 C5 121.0(7) . .
C3 C4 H2 119.5 . .
C5 C4 H2 119.5 . .
C6 C5 C4 117.7(8) . .
C6 C5 H3 121.2 . .
C4 C5 H3 121.2 . .
C7 C6 C5 120.1(7) . .
C7 C6 H4 119.9 . .
C5 C6 H4 119.9 . .
C6 C7 C2 123.6(7) . .
C6 C7 H5 118.2 . .
C2 C7 H5 118.2 . .
N1 C8 H105 109.5 . .
N1 C8 H106 109.5 . .
H105 C8 H106 109.5 . .
N1 C8 H107 109.5 . .
H105 C8 H107 109.5 . .
H106 C8 H107 109.5 . .
N1 C9 H108 109.5 . .
N1 C9 H109 109.5 . .
H108 C9 H109 109.5 . .
N1 C9 H110 109.5 . .
H108 C9 H110 109.5 . .
H109 C9 H110 109.5 . .
N1 C10 H111 109.5 . .
N1 C10 H112 109.5 . .
H111 C10 H112 109.5 . .
N1 C10 H113 109.5 . .
H111 C10 H113 109.5 . .
H112 C10 H113 109.5 . .
C19 N2 C11 111.3(5) . .
C19 N2 C20 109.3(5) . .
C11 N2 C20 111.4(5) . .
C19 N2 C18 109.5(5) . .
C11 N2 C18 107.9(5) . .
C20 N2 C18 107.4(5) . .
N2 C11 C12 116.0(5) . .
N2 C11 H125 108.3 . .
C12 C11 H125 108.3 . .
N2 C11 H126 108.3 . .
C12 C11 H126 108.3 . .
H125 C11 H126 107.4 . .
C17 C12 C13 119.0(6) . .
C17 C12 C11 120.1(6) . .
C13 C12 C11 120.8(6) . .
C14 C13 C12 121.5(7) . .
C14 C13 H6 119.3 . .
C12 C13 H6 119.3 . .
C13 C14 C15 119.5(7) . .
C13 C14 H7 120.3 . .
C15 C14 H7 120.3 . .
C16 C15 C14 118.1(7) . .
C16 C15 H8 121.0 . .
C14 C15 H8 121.0 . .
C17 C16 C15 119.6(7) . .
C17 C16 H9 120.2 . .
C15 C16 H9 120.2 . .
C16 C17 C12 122.3(6) . .
C16 C17 H10 118.9 . .
C12 C17 H10 118.9 . .
N2 C18 H114 109.5 . .
N2 C18 H115 109.5 . .
H114 C18 H115 109.5 . .
N2 C18 H116 109.5 . .
H114 C18 H116 109.5 . .
H115 C18 H116 109.5 . .
N2 C19 H117 109.5 . .
N2 C19 H118 109.5 . .
H117 C19 H118 109.5 . .
N2 C19 H119 109.5 . .
H117 C19 H119 109.5 . .
H118 C19 H119 109.5 . .
N2 C20 H120 109.5 . .
N2 C20 H121 109.5 . .
H120 C20 H121 109.5 . .
N2 C20 H122 109.5 . .
H120 C20 H122 109.5 . .
H121 C20 H122 109.5 . .
O1 B1 O2 115.9(4) . .
O1 B1 O3 112.5(4) . .
O2 B1 O3 102.5(4) . .
O1 B1 O4 101.0(4) . 2
O2 B1 O4 113.9(4) . 2
O3 B1 O4 111.5(4) . 2
C21 O1 B1 119.9(4) . .
C27 O2 B1 125.6(4) . .
C51 O3 B1 120.4(4) 2 .
C45 O4 B1 119.7(3) . 2
O1 C21 C26 119.8(4) . .
O1 C21 C22 119.7(4) . .
C26 C21 C22 120.2(4) . .
C23 C22 C21 120.5(5) . .
C23 C22 H11 119.7 . .
C21 C22 H11 119.7 . .
C24 C23 C22 121.4(4) . .
C24 C23 H12 119.3 . .
C22 C23 H12 119.3 . .
C23 C24 C25 118.0(4) . .
C23 C24 C93 122.5(4) . .
C25 C24 C93 119.5(5) . .
C24 C25 C26 122.3(5) . .
C24 C25 H13 118.9 . .
C26 C25 H13 118.9 . .
C21 C26 C25 117.3(4) . .
C21 C26 C28 123.5(4) . .
C25 C26 C28 119.2(4) . .
O2 C27 C28 121.5(4) . .
O2 C27 C32 118.8(4) . .
C28 C27 C32 119.5(4) . .
C27 C28 C29 118.1(4) . .
C27 C28 C26 123.3(4) . .
C29 C28 C26 118.4(4) . .
C30 C29 C28 123.5(4) . .
C30 C29 H14 118.2 . .
C28 C29 H14 118.2 . .
C29 C30 C31 116.1(5) . .
C29 C30 C97 123.1(5) . .
C31 C30 C97 120.8(5) . .
C32 C31 C30 123.6(4) . .
C32 C31 H15 118.2 . .
C30 C31 H15 118.2 . .
C31 C32 C27 119.0(4) . .
C31 C32 C34 117.1(4) . .
C27 C32 C34 123.8(4) . .
C38 C33 C34 121.0(4) . .
C38 C33 H16 119.5 . .
C34 C33 H16 119.5 . .
C35 C34 C33 118.3(4) . .
C35 C34 C32 125.4(4) . .
C33 C34 C32 116.2(4) . .
C34 C35 C36 121.5(5) . .
C34 C35 H17 119.2 . .
C36 C35 H17 119.2 . .
C35 C36 C37 119.7(5) . .
C35 C36 H18 120.1 . .
C37 C36 H18 120.1 . .
C38 C37 C36 120.9(4) . .
C38 C37 H19 119.6 . .
C36 C37 H19 119.6 . .
C37 C38 C33 118.6(4) . .
C37 C38 C40 124.5(4) . .
C33 C38 C40 116.9(4) . .
C40 C39 C44 122.8(4) . .
C40 C39 H20 118.6 . .
C44 C39 H20 118.6 . .
C39 C40 C41 118.3(4) . .
C39 C40 C38 123.8(4) . .
C41 C40 C38 117.9(4) . .
C42 C41 C40 119.0(4) . .
C42 C41 H21 120.5 . .
C40 C41 H21 120.5 . .
C43 C42 C41 122.0(4) . .
C43 C42 H22 119.0 . .
C41 C42 H22 119.0 . .
C42 C43 C44 121.1(4) . .
C42 C43 H23 119.5 . .
C44 C43 H23 119.5 . .
C39 C44 C43 116.7(4) . .
C39 C44 C46 121.8(4) . .
C43 C44 C46 121.5(4) . .
O4 C45 C50 117.6(4) . .
O4 C45 C46 120.6(4) . .
C50 C45 C46 121.5(4) . .
C45 C46 C47 116.4(4) . .
C45 C46 C44 124.0(4) . .
C47 C46 C44 119.6(4) . .
C48 C47 C46 123.1(4) . .
C48 C47 H24 118.5 . .
C46 C47 H24 118.5 . .
C47 C48 C49 117.8(4) . .
C47 C48 C101 123.2(4) . .
C49 C48 C101 118.9(4) . .
C48 C49 C50 121.8(4) . .
C48 C49 H25 119.1 . .
C50 C49 H25 119.1 . .
C45 C50 C49 118.6(4) . .
C45 C50 C52 120.1(4) . .
C49 C50 C52 121.0(4) . .
O3 C51 C56 118.5(4) 2 .
O3 C51 C52 121.3(4) 2 .
C56 C51 C52 120.3(4) . .
C53 C52 C51 118.2(4) . .
C53 C52 C50 120.0(4) . .
C51 C52 C50 121.5(4) . .
C54 C53 C52 122.6(4) . .
C54 C53 H26 118.7 . .
C52 C53 H26 118.7 . .
C53 C54 C55 117.0(4) . .
C53 C54 C105 120.4(4) . .
C55 C54 C105 122.5(4) . .
C56 C55 C54 122.3(4) . .
C56 C55 H27 118.9 . .
C54 C55 H27 118.9 . .
C55 C56 C51 119.4(4) . .
C55 C56 H28 120.3 . .
C51 C56 H28 120.3 . .
O5 B2 O6 114.0(4) . .
O5 B2 O7 114.4(4) . .
O6 B2 O7 99.6(4) . .
O5 B2 O8 101.9(4) . .
O6 B2 O8 114.9(4) . .
O7 B2 O8 112.7(4) . .
C57 O5 B2 116.5(4) . .
C63 O6 B2 119.5(4) . .
C81 O7 B2 119.9(4) . .
C87 O8 B2 125.3(4) . .
O5 C57 C62 120.5(4) . .
O5 C57 C58 119.9(5) . .
C62 C57 C58 119.7(5) . .
C59 C58 C57 121.9(5) . .
C59 C58 H29 119.1 . .
C57 C58 H29 119.1 . .
C58 C59 C60 120.2(5) . .
C58 C59 H30 119.9 . .
C60 C59 H30 119.9 . .
C59 C60 C61 116.9(5) . .
C59 C60 C117 119.9(5) . .
C61 C60 C117 123.1(5) . .
C62 C61 C60 122.4(5) . .
C62 C61 H31 118.8 . .
C60 C61 H31 118.8 . .
C57 C62 C61 118.8(4) . .
C57 C62 C64 121.7(5) . .
C61 C62 C64 119.4(5) . .
O6 C63 C64 119.0(4) . .
O6 C63 C68 120.5(4) . .
C64 C63 C68 120.2(4) . .
C65 C64 C63 120.3(4) . .
C65 C64 C62 120.8(4) . .
C63 C64 C62 118.8(4) . .
C64 C65 C66 121.3(5) . .
C64 C65 H32 119.3 . .
C66 C65 H32 119.3 . .
C65 C66 C67 117.3(5) . .
C65 C66 C121 120.6(5) . .
C67 C66 C121 122.1(4) . .
C68 C67 C66 123.2(4) . .
C68 C67 H33 118.4 . .
C66 C67 H33 118.4 . .
C67 C68 C63 116.9(4) . .
C67 C68 C70 119.9(4) . .
C63 C68 C70 123.1(4) . .
C70 C69 C74 121.5(4) . .
C70 C69 H34 119.3 . .
C74 C69 H34 119.3 . .
C69 C70 C71 117.1(4) . .
C69 C70 C68 121.7(4) . .
C71 C70 C68 121.2(4) . .
C72 C71 C70 121.4(4) . .
C72 C71 H35 119.3 . .
C70 C71 H35 119.3 . .
C73 C72 C71 119.3(4) . .
C73 C72 C76 117.5(4) . .
C71 C72 C76 123.0(4) . .
C72 C73 C74 120.5(4) . .
C72 C73 H36 119.8 . .
C74 C73 H36 119.8 . .
C69 C74 C73 120.0(4) . .
C69 C74 H37 120.0 . .
C73 C74 H37 120.0 . .
C80 C75 C76 120.0(4) . .
C80 C75 H38 120.0 . .
C76 C75 H38 120.0 . .
C77 C76 C75 118.1(4) . .
C77 C76 C72 117.6(4) . .
C75 C76 C72 124.2(4) . .
C76 C77 C78 123.4(4) . .
C76 C77 H39 118.3 . .
C78 C77 H39 118.3 . .
C77 C78 C79 117.3(4) . .
C77 C78 C92 117.2(4) . 2_645
C79 C78 C92 125.4(4) . 2_645
C80 C79 C78 120.0(4) . .
C80 C79 H40 120.0 . .
C78 C79 H40 120.0 . .
C79 C80 C75 121.2(5) . .
C79 C80 H41 119.4 . .
C75 C80 H41 119.4 . .
O7 C81 C86 121.7(4) . .
O7 C81 C82 119.6(4) . .
C86 C81 C82 118.2(4) . .
C83 C82 C81 121.9(4) . .
C83 C82 H127 119.1 . .
C81 C82 H127 119.1 . .
C82 C83 C84 121.0(4) . .
C82 C83 H128 119.5 . .
C84 C83 H128 119.5 . .
C83 C84 C85 116.5(4) . .
C83 C84 C109 121.6(4) . .
C85 C84 C109 121.9(4) . .
C86 C85 C84 123.8(4) . .
C86 C85 H129 118.1 . .
C84 C85 H129 118.1 . .
C85 C86 C81 118.5(4) . .
C85 C86 C88 119.3(4) . .
C81 C86 C88 122.2(4) . .
O8 C87 C92 118.7(4) . .
O8 C87 C88 122.0(4) . .
C92 C87 C88 119.2(4) . .
C89 C88 C87 119.5(4) . .
C89 C88 C86 118.6(4) . .
C87 C88 C86 121.7(4) . .
C88 C89 C90 123.3(4) . .
C88 C89 H130 118.3 . .
C90 C89 H130 118.3 . .
C89 C90 C91 115.6(4) . .
C89 C90 C113 121.8(4) . .
C91 C90 C113 122.6(4) . .
C92 C91 C90 123.4(4) . .
C92 C91 H131 118.3 . .
C90 C91 H131 118.3 . .
C91 C92 C87 118.7(4) . .
C91 C92 C78 117.5(4) . 2_645
C87 C92 C78 123.8(4) . 2_645
C94 C93 C96 113.2(9) . .
C94 C93 C24 110.1(5) . .
C96 C93 C24 112.5(5) . .
C94 C93 C95 105.4(8) . .
C96 C93 C95 107.5(7) . .
C24 C93 C95 107.7(6) . .
C93 C94 H42 109.5 . .
C93 C94 H43 109.5 . .
H42 C94 H43 109.5 . .
C93 C94 H44 109.5 . .
H42 C94 H44 109.5 . .
H43 C94 H44 109.5 . .
C93 C95 H45 109.5 . .
C93 C95 H46 109.5 . .
H45 C95 H46 109.5 . .
C93 C95 H47 109.5 . .
H45 C95 H47 109.5 . .
H46 C95 H47 109.5 . .
C93 C96 H48 109.5 . .
C93 C96 H49 109.5 . .
H48 C96 H49 109.5 . .
C93 C96 H50 109.5 . .
H48 C96 H50 109.5 . .
H49 C96 H50 109.5 . .
C98 C97 C100 114.6(9) . .
C98 C97 C30 114.3(6) . .
C100 C97 C30 112.5(7) . .
C98 C97 C99 104.1(10) . .
C100 C97 C99 103.3(9) . .
C30 C97 C99 106.6(7) . .
C97 C98 H51 109.5 . .
C97 C98 H52 109.5 . .
H51 C98 H52 109.5 . .
C97 C98 H53 109.5 . .
H51 C98 H53 109.5 . .
H52 C98 H53 109.5 . .
C97 C99 H54 109.5 . .
C97 C99 H55 109.5 . .
H54 C99 H55 109.5 . .
C97 C99 H56 109.5 . .
H54 C99 H56 109.5 . .
H55 C99 H56 109.5 . .
C97 C100 H57 109.5 . .
C97 C100 H58 109.5 . .
H57 C100 H58 109.5 . .
C97 C100 H59 109.5 . .
H57 C100 H59 109.5 . .
H58 C100 H59 109.5 . .
C104 C101 C48 112.1(4) . .
C104 C101 C102 110.5(6) . .
C48 C101 C102 111.3(4) . .
C104 C101 C103 108.3(6) . .
C48 C101 C103 107.4(4) . .
C102 C101 C103 107.0(5) . .
C101 C102 H60 109.5 . .
C101 C102 H61 109.5 . .
H60 C102 H61 109.5 . .
C101 C102 H62 109.5 . .
H60 C102 H62 109.5 . .
H61 C102 H62 109.5 . .
C101 C103 H63 109.5 . .
C101 C103 H64 109.5 . .
H63 C103 H64 109.5 . .
C101 C103 H65 109.5 . .
H63 C103 H65 109.5 . .
H64 C103 H65 109.5 . .
C101 C104 H66 109.5 . .
C101 C104 H67 109.5 . .
H66 C104 H67 109.5 . .
C101 C104 H68 109.5 . .
H66 C104 H68 109.5 . .
H67 C104 H68 109.5 . .
C107 C105 C106 109.4(5) . .
C107 C105 C108 108.3(5) . .
C106 C105 C108 108.1(5) . .
C107 C105 C54 108.8(4) . .
C106 C105 C54 110.5(4) . .
C108 C105 C54 111.6(4) . .
C105 C106 H69 109.5 . .
C105 C106 H70 109.5 . .
H69 C106 H70 109.5 . .
C105 C106 H71 109.5 . .
H69 C106 H71 109.5 . .
H70 C106 H71 109.5 . .
C105 C107 H72 109.5 . .
C105 C107 H73 109.5 . .
H72 C107 H73 109.5 . .
C105 C107 H74 109.5 . .
H72 C107 H74 109.5 . .
H73 C107 H74 109.5 . .
C105 C108 H75 109.5 . .
C105 C108 H76 109.5 . .
H75 C108 H76 109.5 . .
C105 C108 H77 109.5 . .
H75 C108 H77 109.5 . .
H76 C108 H77 109.5 . .
C112 C109 C84 112.5(4) . .
C112 C109 C111 109.4(6) . .
C84 C109 C111 109.8(4) . .
C112 C109 C110 107.3(6) . .
C84 C109 C110 109.5(5) . .
C111 C109 C110 108.2(5) . .
C109 C110 H78 109.5 . .
C109 C110 H79 109.5 . .
H78 C110 H79 109.5 . .
C109 C110 H80 109.5 . .
H78 C110 H80 109.5 . .
H79 C110 H80 109.5 . .
C109 C111 H81 109.5 . .
C109 C111 H82 109.5 . .
H81 C111 H82 109.5 . .
C109 C111 H83 109.5 . .
H81 C111 H83 109.5 . .
H82 C111 H83 109.5 . .
C109 C112 H84 109.5 . .
C109 C112 H85 109.5 . .
H84 C112 H85 109.5 . .
C109 C112 H86 109.5 . .
H84 C112 H86 109.5 . .
H85 C112 H86 109.5 . .
C116 C113 C115 110.6(7) . .
C116 C113 C90 108.6(5) . .
C115 C113 C90 113.3(5) . .
C116 C113 C114 107.4(8) . .
C115 C113 C114 108.0(6) . .
C90 C113 C114 108.7(5) . .
C113 C114 H87 109.5 . .
C113 C114 H88 109.5 . .
H87 C114 H88 109.5 . .
C113 C114 H89 109.5 . .
H87 C114 H89 109.5 . .
H88 C114 H89 109.5 . .
C113 C115 H90 109.5 . .
C113 C115 H91 109.5 . .
H90 C115 H91 109.5 . .
C113 C115 H92 109.5 . .
H90 C115 H92 109.5 . .
H91 C115 H92 109.5 . .
C113 C116 H93 109.5 . .
C113 C116 H94 109.5 . .
H93 C116 H94 109.5 . .
C113 C116 H95 109.5 . .
H93 C116 H95 109.5 . .
H94 C116 H95 109.5 . .
C120 C117 C118 119.3(12) . .
C120 C117 C60 112.6(6) . .
C118 C117 C60 109.3(6) . .
C120 C117 C119 106.7(11) . .
C118 C117 C119 99.7(10) . .
C60 C117 C119 107.9(7) . .
C117 C118 H96 109.5 . .
C117 C118 H97 109.5 . .
H96 C118 H97 109.5 . .
C117 C118 H98 109.5 . .
H96 C118 H98 109.5 . .
H97 C118 H98 109.5 . .
C117 C119 H99 109.5 . .
C117 C119 H100 109.5 . .
H99 C119 H100 109.5 . .
C117 C119 H101 109.5 . .
H99 C119 H101 109.5 . .
H100 C119 H101 109.5 . .
C117 C120 H102 109.5 . .
C117 C120 H103 109.5 . .
H102 C120 H103 109.5 . .
C117 C120 H104 109.5 . .
H102 C120 H104 109.5 . .
H103 C120 H104 109.5 . .
C123 C121 C122 67(2) . .
C123 C121 C124 47(2) . .
C122 C121 C124 112.4(13) . .
C123 C121 C126 136.3(13) . .
C122 C121 C126 102.4(11) . .
C124 C121 C126 114.7(13) . .
C123 C121 C66 114.8(12) . .
C122 C121 C66 106.7(6) . .
C124 C121 C66 111.1(7) . .
C126 C121 C66 108.8(6) . .
C123 C121 C125 113(3) . .
C122 C121 C125 143.1(14) . .
C124 C121 C125 70(2) . .
C126 C121 C125 50.5(18) . .
C66 C121 C125 106.1(10) . .
C123 C121 C127 114(2) . .
C122 C121 C127 55.9(13) . .
C124 C121 C127 137.4(11) . .
C126 C121 C127 47.4(12) . .
C66 C121 C127 111.4(9) . .
C125 C121 C127 96(2) . .
C121 C122 H141 109.5 . .
C121 C122 H142 109.5 . .
C121 C122 H143 109.5 . .
C121 C123 H132 109.5 . .
C121 C123 H133 109.5 . .
H132 C123 H133 109.5 . .
C121 C123 H134 109.5 . .
H132 C123 H134 109.5 . .
H133 C123 H134 109.5 . .
C121 C124 H144 109.5 . .
C121 C124 H145 109.5 . .
C121 C124 H146 109.5 . .
C121 C125 H135 109.5 . .
C121 C125 H136 109.5 . .
H135 C125 H136 109.5 . .
C121 C125 H137 109.5 . .
H135 C125 H137 109.5 . .
H136 C125 H137 109.5 . .
C121 C126 H147 109.5 . .
C121 C126 H148 109.5 . .
C121 C126 H149 109.5 . .
C121 C127 H138 109.5 . .
C121 C127 H139 109.5 . .
H138 C127 H139 109.5 . .
C121 C127 H140 109.5 . .
H138 C127 H140 109.5 . .
H139 C127 H140 109.5 . .
C137 N9 C136 109.9(17) . .
C140 C136 N9 175(2) . .
C141 C137 N9 151(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C10 1.479(10) .
N1 C1 1.482(8) .
N1 C8 1.505(8) .
N1 C9 1.529(10) .
C1 C2 1.505(10) .
C1 H123 0.9900 .
C1 H124 0.9900 .
C2 C3 1.378(8) .
C2 C7 1.398(9) .
C3 C4 1.327(10) .
C3 H1 0.9500 .
C4 C5 1.418(11) .
C4 H2 0.9500 .
C5 C6 1.365(13) .
C5 H3 0.9500 .
C6 C7 1.318(13) .
C6 H4 0.9500 .
C7 H5 0.9500 .
C8 H105 0.9800 .
C8 H106 0.9800 .
C8 H107 0.9800 .
C9 H108 0.9800 .
C9 H109 0.9800 .
C9 H110 0.9800 .
C10 H111 0.9800 .
C10 H112 0.9800 .
C10 H113 0.9800 .
N2 C19 1.468(8) .
N2 C11 1.501(9) .
N2 C20 1.529(8) .
N2 C18 1.543(8) .
C11 C12 1.517(9) .
C11 H125 0.9900 .
C11 H126 0.9900 .
C12 C17 1.377(10) .
C12 C13 1.378(9) .
C13 C14 1.368(9) .
C13 H6 0.9500 .
C14 C15 1.442(12) .
C14 H7 0.9500 .
C15 C16 1.402(11) .
C15 H8 0.9500 .
C16 C17 1.370(9) .
C16 H9 0.9500 .
C17 H10 0.9500 .
C18 H114 0.9800 .
C18 H115 0.9800 .
C18 H116 0.9800 .
C19 H117 0.9800 .
C19 H118 0.9800 .
C19 H119 0.9800 .
C20 H120 0.9800 .
C20 H121 0.9800 .
C20 H122 0.9800 .
B1 O1 1.435(6) .
B1 O2 1.459(6) .
B1 O3 1.464(6) .
B1 O4 1.498(6) 2
O1 C21 1.352(6) .
O2 C27 1.349(5) .
O3 C51 1.366(5) 2
O4 C45 1.367(5) .
O4 B1 1.498(6) 2
C21 C26 1.389(6) .
C21 C22 1.393(7) .
C22 C23 1.388(7) .
C22 H11 0.9500 .
C23 C24 1.368(7) .
C23 H12 0.9500 .
C24 C25 1.391(7) .
C24 C93 1.534(7) .
C25 C26 1.428(7) .
C25 H13 0.9500 .
C26 C28 1.466(6) .
C27 C28 1.408(6) .
C27 C32 1.408(6) .
C28 C29 1.418(7) .
C29 C30 1.380(7) .
C29 H14 0.9500 .
C30 C31 1.391(8) .
C30 C97 1.523(8) .
C31 C32 1.390(7) .
C31 H15 0.9500 .
C32 C34 1.491(6) .
C33 C38 1.403(6) .
C33 C34 1.412(6) .
C33 H16 0.9500 .
C34 C35 1.370(7) .
C35 C36 1.385(7) .
C35 H17 0.9500 .
C36 C37 1.387(7) .
C36 H18 0.9500 .
C37 C38 1.380(7) .
C37 H19 0.9500 .
C38 C40 1.497(6) .
C39 C40 1.385(6) .
C39 C44 1.406(6) .
C39 H20 0.9500 .
C40 C41 1.414(6) .
C41 C42 1.389(7) .
C41 H21 0.9500 .
C42 C43 1.355(6) .
C42 H22 0.9500 .
C43 C44 1.412(6) .
C43 H23 0.9500 .
C44 C46 1.486(6) .
C45 C50 1.395(6) .
C45 C46 1.407(6) .
C46 C47 1.425(6) .
C47 C48 1.377(6) .
C47 H24 0.9500 .
C48 C49 1.396(6) .
C48 C101 1.528(6) .
C49 C50 1.400(6) .
C49 H25 0.9500 .
C50 C52 1.480(6) .
C51 O3 1.366(5) 2
C51 C56 1.398(6) .
C51 C52 1.405(7) .
C52 C53 1.397(6) .
C53 C54 1.393(6) .
C53 H26 0.9500 .
C54 C55 1.399(7) .
C54 C105 1.549(6) .
C55 C56 1.379(7) .
C55 H27 0.9500 .
C56 H28 0.9500 .
B2 O5 1.439(7) .
B2 O6 1.471(7) .
B2 O7 1.474(7) .
B2 O8 1.489(6) .
O5 C57 1.361(6) .
O6 C63 1.363(6) .
O7 C81 1.365(5) .
O8 C87 1.347(5) .
C57 C62 1.375(8) .
C57 C58 1.386(7) .
C58 C59 1.376(8) .
C58 H29 0.9500 .
C59 C60 1.403(8) .
C59 H30 0.9500 .
C60 C61 1.410(7) .
C60 C117 1.524(8) .
C61 C62 1.396(7) .
C61 H31 0.9500 .
C62 C64 1.497(7) .
C63 C64 1.398(7) .
C63 C68 1.418(6) .
C64 C65 1.386(7) .
C65 C66 1.389(7) .
C65 H32 0.9500 .
C66 C67 1.409(7) .
C66 C121 1.528(7) .
C67 C68 1.399(7) .
C67 H33 0.9500 .
C68 C70 1.505(7) .
C69 C70 1.387(6) .
C69 C74 1.392(7) .
C69 H34 0.9500 .
C70 C71 1.429(6) .
C71 C72 1.398(7) .
C71 H35 0.9500 .
C72 C73 1.372(7) .
C72 C76 1.499(6) .
C73 C74 1.398(6) .
C73 H36 0.9500 .
C74 H37 0.9500 .
C75 C80 1.388(7) .
C75 C76 1.390(7) .
C75 H38 0.9500 .
C76 C77 1.377(6) .
C77 C78 1.397(6) .
C77 H39 0.9500 .
C78 C79 1.400(7) .
C78 C92 1.491(6) 2_645
C79 C80 1.382(7) .
C79 H40 0.9500 .
C80 H41 0.9500 .
C81 C86 1.392(7) .
C81 C82 1.395(6) .
C82 C83 1.368(7) .
C82 H127 0.9500 .
C83 C84 1.382(7) .
C83 H128 0.9500 .
C84 C85 1.394(6) .
C84 C109 1.510(7) .
C85 C86 1.375(6) .
C85 H129 0.9500 .
C86 C88 1.503(6) .
C87 C92 1.403(6) .
C87 C88 1.415(6) .
C88 C89 1.376(7) .
C89 C90 1.390(6) .
C89 H130 0.9500 .
C90 C91 1.411(6) .
C90 C113 1.520(7) .
C91 C92 1.385(6) .
C91 H131 0.9500 .
C92 C78 1.491(6) 2_645
C93 C94 1.414(11) .
C93 C96 1.479(10) .
C93 C95 1.593(11) .
C94 H42 0.9800 .
C94 H43 0.9800 .
C94 H44 0.9800 .
C95 H45 0.9800 .
C95 H46 0.9800 .
C95 H47 0.9800 .
C96 H48 0.9800 .
C96 H49 0.9800 .
C96 H50 0.9800 .
C97 C98 1.424(10) .
C97 C100 1.452(12) .
C97 C99 1.598(17) .
C98 H51 0.9800 .
C98 H52 0.9800 .
C98 H53 0.9800 .
C99 H54 0.9800 .
C99 H55 0.9800 .
C99 H56 0.9800 .
C100 H57 0.9800 .
C100 H58 0.9800 .
C100 H59 0.9800 .
C101 C104 1.470(8) .
C101 C102 1.553(9) .
C101 C103 1.555(9) .
C102 H60 0.9800 .
C102 H61 0.9800 .
C102 H62 0.9800 .
C103 H63 0.9800 .
C103 H64 0.9800 .
C103 H65 0.9800 .
C104 H66 0.9800 .
C104 H67 0.9800 .
C104 H68 0.9800 .
C105 C107 1.512(8) .
C105 C106 1.517(9) .
C105 C108 1.523(7) .
C106 H69 0.9800 .
C106 H70 0.9800 .
C106 H71 0.9800 .
C107 H72 0.9800 .
C107 H73 0.9800 .
C107 H74 0.9800 .
C108 H75 0.9800 .
C108 H76 0.9800 .
C108 H77 0.9800 .
C109 C112 1.509(8) .
C109 C111 1.519(9) .
C109 C110 1.520(8) .
C110 H78 0.9800 .
C110 H79 0.9800 .
C110 H80 0.9800 .
C111 H81 0.9800 .
C111 H82 0.9800 .
C111 H83 0.9800 .
C112 H84 0.9800 .
C112 H85 0.9800 .
C112 H86 0.9800 .
C113 C116 1.505(11) .
C113 C115 1.520(8) .
C113 C114 1.562(10) .
C114 H87 0.9800 .
C114 H88 0.9800 .
C114 H89 0.9800 .
C115 H90 0.9800 .
C115 H91 0.9800 .
C115 H92 0.9800 .
C116 H93 0.9800 .
C116 H94 0.9800 .
C116 H95 0.9800 .
C117 C120 1.444(11) .
C117 C118 1.479(13) .
C117 C119 1.599(13) .
C118 H96 0.9800 .
C118 H97 0.9800 .
C118 H98 0.9800 .
C119 H99 0.9800 .
C119 H100 0.9800 .
C119 H101 0.9800 .
C120 H102 0.9800 .
C120 H103 0.9800 .
C120 H104 0.9800 .
C121 C123 1.41(3) .
C121 C122 1.477(12) .
C121 C124 1.493(15) .
C121 C126 1.500(13) .
C121 C125 1.55(3) .
C121 C127 1.66(2) .
C122 H141 0.9800 .
C122 H142 0.9800 .
C122 H143 0.9800 .
C123 H132 0.9800 .
C123 H133 0.9800 .
C123 H134 0.9800 .
C124 H144 0.9800 .
C124 H145 0.9800 .
C124 H146 0.9800 .
C125 H135 0.9800 .
C125 H136 0.9800 .
C125 H137 0.9800 .
C126 H147 0.9800 .
C126 H148 0.9800 .
C126 H149 0.9800 .
C127 H138 0.9800 .
C127 H139 0.9800 .
C127 H140 0.9800 .
N9 C137 1.42(3) .
N9 C136 1.62(2) .
C136 C140 1.13(2) .
C137 C141 1.22(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_4
C10 N1 C1 C2 63.8(8) . .
C8 N1 C1 C2 -57.8(8) . .
C9 N1 C1 C2 -176.5(8) . .
N1 C1 C2 C3 -89.4(7) . .
N1 C1 C2 C7 92.2(8) . .
C7 C2 C3 C4 -2.8(9) . .
C1 C2 C3 C4 178.8(6) . .
C2 C3 C4 C5 1.6(11) . .
C3 C4 C5 C6 0.7(12) . .
C4 C5 C6 C7 -1.7(13) . .
C5 C6 C7 C2 0.5(13) . .
C3 C2 C7 C6 1.7(10) . .
C1 C2 C7 C6 -179.8(7) . .
C19 N2 C11 C12 -67.0(7) . .
C20 N2 C11 C12 55.2(7) . .
C18 N2 C11 C12 172.9(6) . .
N2 C11 C12 C17 94.8(7) . .
N2 C11 C12 C13 -88.5(7) . .
C17 C12 C13 C14 -0.6(9) . .
C11 C12 C13 C14 -177.3(6) . .
C12 C13 C14 C15 2.7(10) . .
C13 C14 C15 C16 -1.9(10) . .
C14 C15 C16 C17 -0.9(10) . .
C15 C16 C17 C12 3.1(10) . .
C13 C12 C17 C16 -2.4(9) . .
C11 C12 C17 C16 174.3(6) . .
O2 B1 O1 C21 -49.0(6) . .
O3 B1 O1 C21 68.5(5) . .
O4 B1 O1 C21 -172.6(4) 2 .
O1 B1 O2 C27 -27.7(6) . .
O3 B1 O2 C27 -150.6(4) . .
O4 B1 O2 C27 88.8(5) 2 .
O1 B1 O3 C51 83.5(5) . 2
O2 B1 O3 C51 -151.4(4) . 2
O4 B1 O3 C51 -29.1(5) 2 2
B1 O1 C21 C26 67.3(6) . .
B1 O1 C21 C22 -117.8(5) . .
O1 C21 C22 C23 -171.6(5) . .
C26 C21 C22 C23 3.3(8) . .
C21 C22 C23 C24 -0.2(9) . .
C22 C23 C24 C25 -4.7(9) . .
C22 C23 C24 C93 177.6(6) . .
C23 C24 C25 C26 6.6(9) . .
C93 C24 C25 C26 -175.6(5) . .
O1 C21 C26 C25 173.5(5) . .
C22 C21 C26 C25 -1.4(7) . .
O1 C21 C26 C28 -5.0(7) . .
C22 C21 C26 C28 -180.0(5) . .
C24 C25 C26 C21 -3.6(8) . .
C24 C25 C26 C28 175.0(5) . .
B1 O2 C27 C28 50.0(6) . .
B1 O2 C27 C32 -133.2(5) . .
O2 C27 C28 C29 178.9(5) . .
C32 C27 C28 C29 2.2(8) . .
O2 C27 C28 C26 3.7(8) . .
C32 C27 C28 C26 -173.0(5) . .
C21 C26 C28 C27 -39.3(8) . .
C25 C26 C28 C27 142.1(5) . .
C21 C26 C28 C29 145.5(6) . .
C25 C26 C28 C29 -33.0(8) . .
C27 C28 C29 C30 -0.6(10) . .
C26 C28 C29 C30 174.8(6) . .
C28 C29 C30 C31 -2.4(11) . .
C28 C29 C30 C97 179.9(7) . .
C29 C30 C31 C32 4.0(10) . .
C97 C30 C31 C32 -178.3(7) . .
C30 C31 C32 C27 -2.5(9) . .
C30 C31 C32 C34 174.0(6) . .
O2 C27 C32 C31 -177.6(5) . .
C28 C27 C32 C31 -0.7(7) . .
O2 C27 C32 C34 6.2(7) . .
C28 C27 C32 C34 -177.0(5) . .
C38 C33 C34 C35 -0.6(6) . .
C38 C33 C34 C32 175.6(4) . .
C31 C32 C34 C35 135.9(5) . .
C27 C32 C34 C35 -47.8(7) . .
C31 C32 C34 C33 -40.0(6) . .
C27 C32 C34 C33 136.2(5) . .
C33 C34 C35 C36 -0.1(6) . .
C32 C34 C35 C36 -176.0(4) . .
C34 C35 C36 C37 0.2(7) . .
C35 C36 C37 C38 0.5(7) . .
C36 C37 C38 C33 -1.2(6) . .
C36 C37 C38 C40 178.1(4) . .
C34 C33 C38 C37 1.3(6) . .
C34 C33 C38 C40 -178.0(4) . .
C44 C39 C40 C41 -1.6(6) . .
C44 C39 C40 C38 176.1(4) . .
C37 C38 C40 C39 47.5(6) . .
C33 C38 C40 C39 -133.2(4) . .
C37 C38 C40 C41 -134.8(5) . .
C33 C38 C40 C41 44.5(5) . .
C39 C40 C41 C42 0.6(6) . .
C38 C40 C41 C42 -177.2(4) . .
C40 C41 C42 C43 -0.5(7) . .
C41 C42 C43 C44 1.4(7) . .
C40 C39 C44 C43 2.4(6) . .
C40 C39 C44 C46 -176.6(4) . .
C42 C43 C44 C39 -2.2(6) . .
C42 C43 C44 C46 176.8(4) . .
B1 O4 C45 C50 67.1(5) 2 .
B1 O4 C45 C46 -118.7(4) 2 .
O4 C45 C46 C47 176.8(4) . .
C50 C45 C46 C47 -9.1(6) . .
O4 C45 C46 C44 -3.7(6) . .
C50 C45 C46 C44 170.3(4) . .
C39 C44 C46 C45 -155.3(4) . .
C43 C44 C46 C45 25.8(6) . .
C39 C44 C46 C47 24.1(6) . .
C43 C44 C46 C47 -154.8(4) . .
C45 C46 C47 C48 2.9(6) . .
C44 C46 C47 C48 -176.6(4) . .
C46 C47 C48 C49 3.8(6) . .
C46 C47 C48 C101 -179.3(4) . .
C47 C48 C49 C50 -4.7(7) . .
C101 C48 C49 C50 178.3(4) . .
O4 C45 C50 C49 -177.4(4) . .
C46 C45 C50 C49 8.4(6) . .
O4 C45 C50 C52 8.5(6) . .
C46 C45 C50 C52 -165.7(4) . .
C48 C49 C50 C45 -1.2(7) . .
C48 C49 C50 C52 172.9(4) . .
O3 C51 C52 C53 -179.5(4) 2 .
C56 C51 C52 C53 1.8(7) . .
O3 C51 C52 C50 -4.7(7) 2 .
C56 C51 C52 C50 176.7(4) . .
C45 C50 C52 C53 126.5(5) . .
C49 C50 C52 C53 -47.5(6) . .
C45 C50 C52 C51 -48.2(6) . .
C49 C50 C52 C51 137.7(5) . .
C51 C52 C53 C54 1.0(7) . .
C50 C52 C53 C54 -173.9(4) . .
C52 C53 C54 C55 -4.1(7) . .
C52 C53 C54 C105 177.0(4) . .
C53 C54 C55 C56 4.5(8) . .
C105 C54 C55 C56 -176.6(5) . .
C54 C55 C56 C51 -1.9(8) . .
O3 C51 C56 C55 179.9(4) 2 .
C52 C51 C56 C55 -1.4(7) . .
O6 B2 O5 C57 -37.5(6) . .
O7 B2 O5 C57 76.2(5) . .
O8 B2 O5 C57 -161.9(4) . .
O5 B2 O6 C63 -49.0(5) . .
O7 B2 O6 C63 -171.2(3) . .
O8 B2 O6 C63 68.1(6) . .
O5 B2 O7 C81 73.8(5) . .
O6 B2 O7 C81 -164.2(4) . .
O8 B2 O7 C81 -42.0(6) . .
O5 B2 O8 C87 -161.0(4) . .
O6 B2 O8 C87 75.3(6) . .
O7 B2 O8 C87 -37.9(6) . .
B2 O5 C57 C62 70.3(7) . .
B2 O5 C57 C58 -112.0(6) . .
O5 C57 C58 C59 -179.5(6) . .
C62 C57 C58 C59 -1.8(10) . .
C57 C58 C59 C60 3.5(11) . .
C58 C59 C60 C61 -2.5(11) . .
C58 C59 C60 C117 -179.5(7) . .
C59 C60 C61 C62 -0.2(10) . .
C117 C60 C61 C62 176.7(7) . .
O5 C57 C62 C61 176.8(6) . .
C58 C57 C62 C61 -1.0(10) . .
O5 C57 C62 C64 -7.2(10) . .
C58 C57 C62 C64 175.1(6) . .
C60 C61 C62 C57 1.9(10) . .
C60 C61 C62 C64 -174.2(6) . .
B2 O6 C63 C64 64.4(6) . .
B2 O6 C63 C68 -122.6(5) . .
O6 C63 C64 C65 -178.0(5) . .
C68 C63 C64 C65 9.0(8) . .
O6 C63 C64 C62 6.5(7) . .
C68 C63 C64 C62 -166.5(5) . .
C57 C62 C64 C65 137.9(6) . .
C61 C62 C64 C65 -46.0(9) . .
C57 C62 C64 C63 -46.6(9) . .
C61 C62 C64 C63 129.4(6) . .
C63 C64 C65 C66 -1.7(9) . .
C62 C64 C65 C66 173.7(6) . .
C64 C65 C66 C67 -5.3(9) . .
C64 C65 C66 C121 175.5(5) . .
C65 C66 C67 C68 5.3(8) . .
C121 C66 C67 C68 -175.5(5) . .
C66 C67 C68 C63 1.7(7) . .
C66 C67 C68 C70 -177.2(5) . .
O6 C63 C68 C67 178.4(4) . .
C64 C63 C68 C67 -8.8(7) . .
O6 C63 C68 C70 -2.8(7) . .
C64 C63 C68 C70 170.0(5) . .
C74 C69 C70 C71 -4.6(6) . .
C74 C69 C70 C68 173.5(4) . .
C67 C68 C70 C69 -160.6(4) . .
C63 C68 C70 C69 20.6(7) . .
C67 C68 C70 C71 17.3(6) . .
C63 C68 C70 C71 -161.5(4) . .
C69 C70 C71 C72 4.7(6) . .
C68 C70 C71 C72 -173.4(4) . .
C70 C71 C72 C73 -0.6(6) . .
C70 C71 C72 C76 176.2(4) . .
C71 C72 C73 C74 -3.7(6) . .
C76 C72 C73 C74 179.3(4) . .
C70 C69 C74 C73 0.5(7) . .
C72 C73 C74 C69 3.8(7) . .
C80 C75 C76 C77 -0.1(7) . .
C80 C75 C76 C72 175.8(5) . .
C73 C72 C76 C77 48.2(6) . .
C71 C72 C76 C77 -128.6(5) . .
C73 C72 C76 C75 -127.7(5) . .
C71 C72 C76 C75 55.5(6) . .
C75 C76 C77 C78 1.2(7) . .
C72 C76 C77 C78 -175.0(4) . .
C76 C77 C78 C79 -1.5(7) . .
C76 C77 C78 C92 178.8(4) . 2_645
C77 C78 C79 C80 0.8(7) . .
C92 C78 C79 C80 -179.5(5) 2_645 .
C78 C79 C80 C75 0.2(8) . .
C76 C75 C80 C79 -0.6(8) . .
B2 O7 C81 C86 69.6(6) . .
B2 O7 C81 C82 -118.4(5) . .
O7 C81 C82 C83 -170.1(5) . .
C86 C81 C82 C83 2.2(8) . .
C81 C82 C83 C84 -0.4(8) . .
C82 C83 C84 C85 -2.0(7) . .
C82 C83 C84 C109 179.8(5) . .
C83 C84 C85 C86 2.8(7) . .
C109 C84 C85 C86 -179.0(5) . .
C84 C85 C86 C81 -1.1(7) . .
C84 C85 C86 C88 179.6(4) . .
O7 C81 C86 C85 170.7(4) . .
C82 C81 C86 C85 -1.4(7) . .
O7 C81 C86 C88 -10.1(7) . .
C82 C81 C86 C88 177.8(4) . .
B2 O8 C87 C92 -127.4(4) . .
B2 O8 C87 C88 56.5(6) . .
O8 C87 C88 C89 178.7(4) . .
C92 C87 C88 C89 2.7(6) . .
O8 C87 C88 C86 4.2(7) . .
C92 C87 C88 C86 -171.8(4) . .
C85 C86 C88 C89 -33.4(7) . .
C81 C86 C88 C89 147.4(5) . .
C85 C86 C88 C87 141.2(5) . .
C81 C86 C88 C87 -38.0(7) . .
C87 C88 C89 C90 -3.3(7) . .
C86 C88 C89 C90 171.4(4) . .
C88 C89 C90 C91 -0.4(7) . .
C88 C89 C90 C113 -178.5(5) . .
C89 C90 C91 C92 4.9(7) . .
C113 C90 C91 C92 -177.0(5) . .
C90 C91 C92 C87 -5.4(7) . .
C90 C91 C92 C78 173.7(4) . 2_645
O8 C87 C92 C91 -174.7(4) . .
C88 C87 C92 C91 1.5(6) . .
O8 C87 C92 C78 6.2(7) . 2_645
C88 C87 C92 C78 -177.6(4) . 2_645
C23 C24 C93 C94 80.7(9) . .
C25 C24 C93 C94 -97.0(8) . .
C23 C24 C93 C96 -152.1(8) . .
C25 C24 C93 C96 30.2(10) . .
C23 C24 C93 C95 -33.8(9) . .
C25 C24 C93 C95 148.5(7) . .
C29 C30 C97 C98 1.3(15) . .
C31 C30 C97 C98 -176.3(11) . .
C29 C30 C97 C100 -131.6(9) . .
C31 C30 C97 C100 50.8(12) . .
C29 C30 C97 C99 115.8(10) . .
C31 C30 C97 C99 -61.8(11) . .
C47 C48 C101 C104 -115.6(6) . .
C49 C48 C101 C104 61.3(7) . .
C47 C48 C101 C102 8.8(7) . .
C49 C48 C101 C102 -174.4(5) . .
C47 C48 C101 C103 125.6(5) . .
C49 C48 C101 C103 -57.5(6) . .
C53 C54 C105 C107 76.8(6) . .
C55 C54 C105 C107 -102.0(6) . .
C53 C54 C105 C106 -43.4(7) . .
C55 C54 C105 C106 137.8(6) . .
C53 C54 C105 C108 -163.7(5) . .
C55 C54 C105 C108 17.5(7) . .
C83 C84 C109 C112 -170.0(6) . .
C85 C84 C109 C112 11.9(8) . .
C83 C84 C109 C111 67.9(6) . .
C85 C84 C109 C111 -110.2(6) . .
C83 C84 C109 C110 -50.7(7) . .
C85 C84 C109 C110 131.2(6) . .
C89 C90 C113 C116 65.3(8) . .
C91 C90 C113 C116 -112.7(7) . .
C89 C90 C113 C115 -171.3(7) . .
C91 C90 C113 C115 10.7(8) . .
C89 C90 C113 C114 -51.2(8) . .
C91 C90 C113 C114 130.8(7) . .
C59 C60 C117 C120 -166.5(12) . .
C61 C60 C117 C120 16.7(14) . .
C59 C60 C117 C118 58.4(12) . .
C61 C60 C117 C118 -118.4(10) . .
C59 C60 C117 C119 -49.1(11) . .
C61 C60 C117 C119 134.2(9) . .
C65 C66 C121 C123 -135(3) . .
C67 C66 C121 C123 46(3) . .
C65 C66 C121 C122 -63.6(10) . .
C67 C66 C121 C122 117.2(9) . .
C65 C66 C121 C124 173.6(14) . .
C67 C66 C121 C124 -5.6(15) . .
C65 C66 C121 C126 46.3(12) . .
C67 C66 C121 C126 -132.9(11) . .
C65 C66 C121 C125 99(2) . .
C67 C66 C121 C125 -80(2) . .
C65 C66 C121 C127 -4.3(14) . .
C67 C66 C121 C127 176.5(13) . .
C137 N9 C136 C140 145(25) . .
C136 N9 C137 C141 5(7) . .
