
data_u140813kdo1
_chemical_name_systematic               ?
_chemical_name_common                   rac-OQQ
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C43 H52 N6 O9'
_chemical_formula_iupac                 ?
_chemical_formula_weight                796.90

_chemical_melting_point                 ?

_space_group_crystal_system             triclinic
_space_group_name_H-M_alt               'P -1'
_space_group_name_Hall                  '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'

_cell_length_a                          10.5613(3)
_cell_length_b                          11.8733(3)
_cell_length_c                          17.0700(4)
_cell_angle_alpha                       89.769(2)
_cell_angle_beta                        86.882(2)
_cell_angle_gamma                       89.9133(18)
_cell_volume                            2137.35(10)
_cell_formula_units_Z                   2
_cell_measurement_reflns_used           4857
_cell_measurement_theta_min             2.59
_cell_measurement_theta_max             67.36
_cell_measurement_temperature           173

_exptl_crystal_description              plate
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.200
_exptl_crystal_size_mid                 0.050
_exptl_crystal_size_min                 0.020
_exptl_crystal_density_diffrn           1.238
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    848

_exptl_absorpt_coefficient_mu           0.718
_exptl_absorpt_correction_type          empirical
_exptl_absorpt_process_details          'SADABS (Sheldrick 1996)'
_exptl_absorpt_correction_T_min         0.87
_exptl_absorpt_correction_T_max         0.99

_exptl_special_details                  'SADABS (Sheldrick 1996)' 

_diffrn_ambient_temperature             173

_diffrn_source                          'Bruker TXS fine-focus rotating anode'
_diffrn_source_type                     ?

_diffrn_radiation_type                  CuK\a
_diffrn_radiation_wavelength            1.54178
_diffrn_radiation_monochromator         
    'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type         
    'Bruker APEXII Ultra CCD area detector'
_diffrn_measurement_method              'Phi and Omega scans'

_diffrn_detector_area_resol_mean        ?

_diffrn_reflns_number                   21946
_diffrn_reflns_av_R_equivalents         0.0413
_diffrn_reflns_av_unetI/netI            0.0531
_diffrn_reflns_theta_min                2.592
_diffrn_reflns_theta_max                68.257
_diffrn_reflns_theta_full               67.000
_diffrn_measured_fraction_theta_max     0.947
_diffrn_measured_fraction_theta_full    0.953
_diffrn_reflns_limit_h_min              -11
_diffrn_reflns_limit_h_max              12
_diffrn_reflns_limit_k_min              -11
_diffrn_reflns_limit_k_max              14
_diffrn_reflns_limit_l_min              -20
_diffrn_reflns_limit_l_max              20

_refine_special_details                 
;
;

_reflns_number_total                    7434
_reflns_number_gt                       5061
_reflns_threshold_expression            'I > 2σ(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.1215
_refine_ls_R_factor_gt                  0.0920
_refine_ls_wR_factor_gt                 0.2672
_refine_ls_wR_factor_ref                0.3027
_refine_ls_goodness_of_fit_ref          1.031
_refine_ls_restrained_S_all             1.031
_refine_ls_number_reflns                7434
_refine_ls_number_parameters            603
_refine_ls_number_restraints            3
_refine_ls_hydrogen_treatment           constr
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.1578P)²+1.8216P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            ?
_atom_sites_solution_secondary          ?

_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.622
_refine_diff_density_min                -0.361
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?

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'

_computing_data_collection              'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement              'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction               'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution           'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement         'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics           'XSHEL (Bruker AXS,2002)'
_computing_publication_material         'XCIF (Bruker AXS, 2001)'

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C31A 1.1105(9) 0.3367(13) 0.0905(6) 0.098(4) Uani d . P . 0.560(13) A 1
    H H31A 1.0611 0.3426 0.0423 0.117 Uiso calc U P R 0.560(13) A 1
    C C32A 1.2012(14) 0.2423(18) 0.0796(8) 0.145(7) Uani d . P . 0.560(13) A 1
    H H32A 1.2547 0.2382 0.1247 0.217 Uiso calc U P R 0.560(13) A 1
    H H32B 1.2546 0.2545 0.0316 0.217 Uiso calc U P R 0.560(13) A 1
    H H32C 1.1544 0.1716 0.0754 0.217 Uiso calc U P R 0.560(13) A 1
    C C33A 1.1832(18) 0.4503(18) 0.1000(9) 0.180(11) Uani d . P . 0.560(13) A
     1
    H H33A 1.2567 0.4375 0.1316 0.27 Uiso calc U P R 0.560(13) A 1
    H H33B 1.1265 0.5055 0.1263 0.27 Uiso calc U P R 0.560(13) A 1
    H H33C 1.2119 0.4791 0.0482 0.27 Uiso calc U P R 0.560(13) A 1
    C C31B 1.1233(12) 0.4109(14) 0.1204(8) 0.082(4) Uani d . P . 0.440(13) A 2
    H H31B 1.1422 0.4802 0.1507 0.099 Uiso calc U P R 0.440(13) A 2
    C C32B 1.2288(15) 0.3313(17) 0.1181(11) 0.112(6) Uani d . P . 0.440(13) A
     2
    H H32D 1.1986 0.2567 0.1036 0.168 Uiso calc U P R 0.440(13) A 2
    H H32E 1.2642 0.3272 0.17 0.168 Uiso calc U P R 0.440(13) A 2
    H H32F 1.2945 0.3566 0.0793 0.168 Uiso calc U P R 0.440(13) A 2
    C C33B 1.0769(14) 0.4392(14) 0.0393(7) 0.111(5) Uani d . P . 0.440(13) A 2
    H H33D 1.15 0.4522 0.0025 0.167 Uiso calc U P R 0.440(13) A 2
    H H33E 1.0243 0.5072 0.0426 0.167 Uiso calc U P R 0.440(13) A 2
    H H33F 1.0268 0.3763 0.0207 0.167 Uiso calc U P R 0.440(13) A 2
    C C35A 0.5555(6) 0.1052(6) 0.4561(4) 0.067(2) Uani d . P . 0.614(9) B 3
    H H35A 0.5629 0.0374 0.4237 0.101 Uiso calc U P R 0.614(9) B 3
    H H35B 0.472 0.1067 0.4841 0.101 Uiso calc U P R 0.614(9) B 3
    H H35C 0.6218 0.1046 0.4941 0.101 Uiso calc U P R 0.614(9) B 3
    C C35B 0.7077(12) 0.0167(11) 0.3934(8) 0.090(4) Uani d . P . 0.386(9) B 4
    H H35D 0.7068 0.0483 0.4463 0.134 Uiso calc U P R 0.386(9) B 4
    H H35E 0.7805 -0.034 0.3854 0.134 Uiso calc U P R 0.386(9) B 4
    H H35F 0.6292 -0.0254 0.3871 0.134 Uiso calc U P R 0.386(9) B 4
    C C37A -0.3450(18) 0.6187(18) 0.4183(9) 0.115(7) Uani d . P D 0.512(11) C
     5
    H H37A -0.373 0.5506 0.3897 0.137 Uiso calc U P R 0.512(11) C 5
    C C38A -0.3958(14) 0.7254(13) 0.3816(7) 0.128(6) Uani d . P D 0.512(11) C
     5
    H H38A -0.4832 0.7386 0.4018 0.192 Uiso calc U P R 0.512(11) C 5
    H H38B -0.3941 0.7169 0.3245 0.192 Uiso calc U P R 0.512(11) C 5
    H H38C -0.3428 0.7895 0.3948 0.192 Uiso calc U P R 0.512(11) C 5
    C C39A -0.3784(10) 0.6081(11) 0.5028(6) 0.099(4) Uani d . P D 0.512(11) C
     5
    H H39A -0.3242 0.6579 0.532 0.148 Uiso calc U P R 0.512(11) C 5
    H H39B -0.3658 0.53 0.5195 0.148 Uiso calc U P R 0.512(11) C 5
    H H39C -0.4674 0.6293 0.5133 0.148 Uiso calc U P R 0.512(11) C 5
    C C37B -0.3025(11) 0.6942(9) 0.4538(7) 0.098(5) Uani d . P D 0.488(11) C 6
    H H37B -0.2966 0.6836 0.5117 0.118 Uiso calc U P R 0.488(11) C 6
    C C38B -0.3185(16) 0.8182(10) 0.4302(11) 0.153(7) Uani d . P D 0.488(11) C
     6
    H H38D -0.2937 0.8276 0.3744 0.229 Uiso calc U P R 0.488(11) C 6
    H H38E -0.2647 0.8656 0.4615 0.229 Uiso calc U P R 0.488(11) C 6
    H H38F -0.4074 0.8406 0.4397 0.229 Uiso calc U P R 0.488(11) C 6
    C C39B -0.403(2) 0.6265(19) 0.4216(17) 0.158(11) Uani d . P D 0.488(11) C
     6
    H H39D -0.4753 0.6748 0.4114 0.237 Uiso calc U P R 0.488(11) C 6
    H H39E -0.4292 0.5675 0.4593 0.237 Uiso calc U P R 0.488(11) C 6
    H H39F -0.3706 0.5918 0.3724 0.237 Uiso calc U P R 0.488(11) C 6
    C C1 0.6749(4) 0.2942(3) 0.3010(2) 0.0645(10) Uani d . . . 1.0 . .
    C C2 0.7922(4) 0.3055(4) 0.2610(2) 0.0755(12) Uani d . . . 1.0 . .
    H H2 0.8568 0.2506 0.266 0.091 Uiso calc U . R 1.0 . .
    C C3 0.8118(5) 0.3992(5) 0.2137(3) 0.0865(15) Uani d . . . 1.0 . .
    C C4 0.7138(5) 0.4795(4) 0.2070(3) 0.0805(13) Uani d . . . 1.0 . .
    C C5 0.7273(6) 0.5801(5) 0.1602(3) 0.1003(18) Uani d . . . 1.0 . .
    H H5 0.805 0.5966 0.1318 0.12 Uiso calc U . R 1.0 . .
    C C6 0.6265(7) 0.6514(4) 0.1573(3) 0.106(2) Uani d . . . 1.0 . .
    H H6 0.6365 0.7193 0.128 0.127 Uiso calc U . R 1.0 . .
    C C7 0.5092(6) 0.6289(4) 0.1955(3) 0.0904(15) Uani d . . . 1.0 . .
    H H7 0.4405 0.6798 0.1909 0.108 Uiso calc U . R 1.0 . .
    C C8 0.4937(5) 0.5322(3) 0.2400(2) 0.0753(12) Uani d . . . 1.0 . .
    C C9 0.5986(4) 0.4571(3) 0.2481(2) 0.0683(11) Uani d . . . 1.0 . .
    C C10 0.2711(5) 0.5563(3) 0.2884(3) 0.0790(13) Uani d . . . 1.0 . .
    C C11 0.1678(4) 0.4906(3) 0.3306(2) 0.0688(11) Uani d . . . 1.0 . .
    C C12 0.0535(5) 0.5457(4) 0.3573(3) 0.0859(15) Uani d . . . 1.0 . .
    H H12 0.0409 0.6232 0.346 0.103 Uiso calc U . R 1.0 . .
    C C13 -0.0364(5) 0.4873(5) 0.3987(3) 0.0885(15) Uani d . . . 1.0 . .
    C C14 -0.0157(4) 0.3731(4) 0.4156(2) 0.0811(13) Uani d . . . 1.0 . .
    C C15 -0.1026(5) 0.3075(6) 0.4616(3) 0.1020(18) Uani d . . . 1.0 . .
    H H15 -0.1785 0.3404 0.4836 0.122 Uiso calc U . R 1.0 . .
    C C16 -0.0776(5) 0.1979(6) 0.4742(3) 0.1075(19) Uani d . . . 1.0 . .
    H H16 -0.1348 0.155 0.5071 0.129 Uiso calc U . R 1.0 . .
    C C17 0.0310(4) 0.1453(5) 0.4398(3) 0.0874(14) Uani d . . . 1.0 . .
    H H17 0.0442 0.0671 0.4482 0.105 Uiso calc U . R 1.0 . .
    C C18 0.1177(4) 0.2052(4) 0.3947(2) 0.0669(10) Uani d . . . 1.0 . .
    C C19 0.0976(4) 0.3227(3) 0.3835(2) 0.0625(9) Uani d . . . 1.0 . .
    C C20 0.2686(4) 0.0509(3) 0.3572(2) 0.0617(9) Uani d . . . 1.0 . .
    C C21 0.3700(3) 0.0236(3) 0.2981(2) 0.0569(9) Uani d . . . 1.0 . .
    C C22 0.4204(5) -0.0785(3) 0.2825(3) 0.0759(12) Uani d . . . 1.0 . .
    H H22 0.3987 -0.1461 0.3099 0.091 Uiso calc U . R 1.0 . .
    C C23 0.5032(4) 0.0411(3) 0.2017(3) 0.0657(10) Uani d . . . 1.0 . .
    C C24 0.5898(4) 0.0772(4) 0.1339(3) 0.0777(12) Uani d . . . 1.0 . .
    H H24 0.5758 0.0232 0.0905 0.093 Uiso calc U . R 1.0 . .
    C C25 0.7940(4) -0.0194(4) 0.1309(3) 0.0753(11) Uani d . . . 1.0 . .
    C C26 0.9988(6) -0.0996(5) 0.1623(5) 0.114(2) Uani d . . . 1.0 . .
    C C27 1.0283(10) -0.1490(16) 0.0918(9) 0.341(13) Uani d . . . 1.0 . .
    H H27A 0.9509 -0.1785 0.0703 0.511 Uiso calc U . R 1.0 . .
    H H27B 1.067 -0.0932 0.0555 0.511 Uiso calc U . R 1.0 . .
    H H27C 1.0881 -0.2109 0.0989 0.511 Uiso calc U . R 1.0 . .
    C C28 1.1063(6) -0.0520(7) 0.2009(6) 0.162(4) Uani d . . . 1.0 . .
    H H28A 1.1586 -0.113 0.2205 0.243 Uiso calc U . R 1.0 . .
    H H28B 1.0751 -0.0049 0.2449 0.243 Uiso calc U . R 1.0 . .
    H H28C 1.1572 -0.006 0.1633 0.243 Uiso calc U . R 1.0 . .
    C C29 0.9283(11) -0.1832(10) 0.2219(10) 0.280(10) Uani d . . . 1.0 . .
    H H29A 0.8399 -0.1915 0.2081 0.421 Uiso calc U . R 1.0 . .
    H H29B 0.9308 -0.1532 0.2752 0.421 Uiso calc U . R 1.0 . .
    H H29C 0.9704 -0.2568 0.2193 0.421 Uiso calc U . R 1.0 . .
    C C30 1.0134(5) 0.3360(7) 0.1643(3) 0.125(3) Uani d . . . 1.0 . .
    H H30A 0.9704 0.2619 0.166 0.15 Uiso calc U P R 0.560(13) A 1
    H H30B 1.0628 0.3409 0.2118 0.15 Uiso calc U P R 0.560(13) A 1
    H H30C 0.9885 0.2712 0.1322 0.15 Uiso calc U P R 0.440(13) A 2
    H H30D 1.0374 0.3093 0.2164 0.15 Uiso calc U P R 0.440(13) A 2
    C C34 0.6531(4) 0.1907(4) 0.3521(3) 0.0709(11) Uani d . . . 1.0 . .
    C C36 -0.1863(7) 0.6378(7) 0.4035(4) 0.152(4) Uani d . . . 1.0 . .
    H H36A -0.1612 0.6545 0.3479 0.183 Uiso calc U P R 0.512(11) C 5
    H H36B -0.1537 0.697 0.4377 0.183 Uiso calc U P R 0.512(11) C 5
    H H36C -0.209 0.6347 0.348 0.183 Uiso calc U P R 0.488(11) C 6
    H H36D -0.1119 0.688 0.4058 0.183 Uiso calc U P R 0.488(11) C 6
    C C40 0.5552(5) 0.1930(4) 0.1036(3) 0.0823(12) Uani d . . . 1.0 . .
    H H40A 0.4645 0.1923 0.0916 0.099 Uiso calc U . R 1.0 . .
    H H40B 0.5649 0.2482 0.1461 0.099 Uiso calc U . R 1.0 . .
    C C41 0.6318(5) 0.2341(5) 0.0311(3) 0.0968(16) Uani d . . . 1.0 . .
    H H41 0.724 0.2309 0.0415 0.116 Uiso calc U . R 1.0 . .
    C C42 0.5951(8) 0.3574(5) 0.0140(4) 0.136(3) Uani d . . . 1.0 . .
    H H42A 0.5043 0.3616 0.0052 0.204 Uiso calc U . R 1.0 . .
    H H42B 0.6438 0.3842 -0.0329 0.204 Uiso calc U . R 1.0 . .
    H H42C 0.6139 0.4046 0.0589 0.204 Uiso calc U . R 1.0 . .
    C C43 0.6082(6) 0.1619(6) -0.0403(4) 0.1133(19) Uani d . . . 1.0 . .
    H H43A 0.6342 0.0841 -0.0302 0.17 Uiso calc U . R 1.0 . .
    H H43B 0.6574 0.1915 -0.0861 0.17 Uiso calc U . R 1.0 . .
    H H43C 0.5177 0.1635 -0.0504 0.17 Uiso calc U . R 1.0 . .
    N N1 0.5797(3) 0.3643(2) 0.29554(18) 0.0635(8) Uani d . . . 1.0 . .
    N N2 0.3816(4) 0.5006(3) 0.27970(19) 0.0706(9) Uani d . . . 1.0 . .
    H H2A 0.3829 0.4341 0.3026 0.085 Uiso calc U . R 1.0 . .
    N N3 0.1890(3) 0.3814(2) 0.34210(17) 0.0611(8) Uani d . . . 1.0 . .
    N N4 0.2257(3) 0.1599(2) 0.35518(19) 0.0606(8) Uani d . . . 1.0 . .
    H H4 0.2716 0.207 0.3255 0.073 Uiso calc U . R 1.0 . .
    N N5 0.4238(3) 0.0998(2) 0.24483(19) 0.0591(8) Uani d . . . 1.0 . .
    N N6 0.7180(4) 0.0656(4) 0.1517(3) 0.0973(13) Uani d . . . 1.0 . .
    H H6A 0.7506 0.1199 0.1792 0.117 Uiso calc U . R 1.0 . .
    O O1 0.9197(4) 0.4193(4) 0.1697(2) 0.1143(14) Uani d . . . 1.0 . .
    O O2 0.5693(3) 0.2000(2) 0.40852(17) 0.0739(8) Uani d . . . 1.0 . .
    O O3 0.7173(3) 0.1062(3) 0.33672(18) 0.0789(8) Uani d . . . 1.0 . .
    O O4 0.2531(4) 0.6529(2) 0.2648(2) 0.1084(13) Uani d . . . 1.0 . .
    O O5 -0.1495(4) 0.5286(4) 0.4263(2) 0.1219(15) Uani d . . . 1.0 . .
    O O6 0.2255(3) -0.0208(2) 0.40281(19) 0.0833(9) Uani d . . . 1.0 . .
    O O7 0.5060(3) -0.0693(2) 0.22195(19) 0.0775(8) Uani d . . . 1.0 . .
    O O8 0.7607(4) -0.0945(3) 0.0876(3) 0.1071(13) Uani d . . . 1.0 . .
    O O9 0.9042(3) -0.0092(3) 0.1596(2) 0.0981(11) Uani d . . . 1.0 . .


_geom_special_details                   
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C31A C32A . 1.480(19) ?
    C31A C33A . 1.566(19) ?
    C31A C30 . 1.580(11) ?
    C31A H31A . 1.0 ?
    C32A H32A . 0.98 ?
    C32A H32B . 0.98 ?
    C32A H32C . 0.98 ?
    C33A H33A . 0.98 ?
    C33A H33B . 0.98 ?
    C33A H33C . 0.98 ?
    C31B C32B . 1.46(2) ?
    C31B C33B . 1.530(18) ?
    C31B C30 . 1.612(15) ?
    C31B H31B . 1.0 ?
    C32B H32D . 0.98 ?
    C32B H32E . 0.98 ?
    C32B H32F . 0.98 ?
    C33B H33D . 0.98 ?
    C33B H33E . 0.98 ?
    C33B H33F . 0.98 ?
    C35A O2 . 1.389(6) ?
    C35A H35A . 0.98 ?
    C35A H35B . 0.98 ?
    C35A H35C . 0.98 ?
    C35B O3 . 1.434(11) ?
    C35B H35D . 0.98 ?
    C35B H35E . 0.98 ?
    C35B H35F . 0.98 ?
    C37A C39A . 1.471(19) ?
    C37A C38A . 1.522(16) ?
    C37A C36 . 1.70(2) ?
    C37A H37A . 1.0 ?
    C38A H38A . 0.98 ?
    C38A H38B . 0.98 ?
    C38A H38C . 0.98 ?
    C39A H39A . 0.98 ?
    C39A H39B . 0.98 ?
    C39A H39C . 0.98 ?
    C37B C39B . 1.46(2) ?
    C37B C38B . 1.536(14) ?
    C37B C36 . 1.607(13) ?
    C37B H37B . 1.0 ?
    C38B H38D . 0.98 ?
    C38B H38E . 0.98 ?
    C38B H38F . 0.98 ?
    C39B H39D . 0.98 ?
    C39B H39E . 0.98 ?
    C39B H39F . 0.98 ?
    C1 N1 . 1.311(5) ?
    C1 C2 . 1.388(6) ?
    C1 C34 . 1.515(5) ?
    C2 C3 . 1.382(6) ?
    C2 H2 . 0.95 ?
    C3 O1 . 1.351(6) ?
    C3 C4 . 1.415(8) ?
    C4 C9 . 1.396(7) ?
    C4 C5 . 1.438(7) ?
    C5 C6 . 1.362(9) ?
    C5 H5 . 0.95 ?
    C6 C7 . 1.394(9) ?
    C6 H6 . 0.95 ?
    C7 C8 . 1.379(6) ?
    C7 H7 . 0.95 ?
    C8 N2 . 1.383(6) ?
    C8 C9 . 1.433(7) ?
    C9 N1 . 1.374(5) ?
    C10 O4 . 1.232(5) ?
    C10 N2 . 1.342(6) ?
    C10 C11 . 1.493(7) ?
    C11 N3 . 1.331(5) ?
    C11 C12 . 1.426(7) ?
    C12 C13 . 1.344(8) ?
    C12 H12 . 0.95 ?
    C13 O5 . 1.353(6) ?
    C13 C14 . 1.404(7) ?
    C14 C15 . 1.409(7) ?
    C14 C19 . 1.421(6) ?
    C15 C16 . 1.346(8) ?
    C15 H15 . 0.95 ?
    C16 C17 . 1.406(8) ?
    C16 H16 . 0.95 ?
    C17 C18 . 1.363(6) ?
    C17 H17 . 0.95 ?
    C18 N4 . 1.402(5) ?
    C18 C19 . 1.424(6) ?
    C19 N3 . 1.356(5) ?
    C20 O6 . 1.222(5) ?
    C20 N4 . 1.371(5) ?
    C20 C21 . 1.468(6) ?
    C21 C22 . 1.344(6) ?
    C21 N5 . 1.381(5) ?
    C22 O7 . 1.340(6) ?
    C22 H22 . 0.95 ?
    C23 N5 . 1.292(5) ?
    C23 O7 . 1.355(4) ?
    C23 C24 . 1.498(6) ?
    C24 N6 . 1.410(6) ?
    C24 C40 . 1.519(6) ?
    C24 H24 . 1.0 ?
    C25 O8 . 1.224(6) ?
    C25 O9 . 1.294(6) ?
    C25 N6 . 1.326(6) ?
    C26 C27 . 1.361(12) ?
    C26 C28 . 1.459(8) ?
    C26 O9 . 1.468(6) ?
    C26 C29 . 1.577(14) ?
    C27 H27A . 0.98 ?
    C27 H27B . 0.98 ?
    C27 H27C . 0.98 ?
    C28 H28A . 0.98 ?
    C28 H28B . 0.98 ?
    C28 H28C . 0.98 ?
    C29 H29A . 0.98 ?
    C29 H29B . 0.98 ?
    C29 H29C . 0.98 ?
    C30 O1 . 1.398(9) ?
    C30 H30A . 0.99 ?
    C30 H30B . 0.99 ?
    C30 H30C . 0.99 ?
    C30 H30D . 0.99 ?
    C34 O3 . 1.230(6) ?
    C34 O2 . 1.277(6) ?
    C36 O5 . 1.412(8) ?
    C36 H36A . 0.99 ?
    C36 H36B . 0.99 ?
    C36 H36C . 0.99 ?
    C36 H36D . 0.99 ?
    C40 C41 . 1.519(7) ?
    C40 H40A . 0.99 ?
    C40 H40B . 0.99 ?
    C41 C43 . 1.525(8) ?
    C41 C42 . 1.544(9) ?
    C41 H41 . 1.0 ?
    C42 H42A . 0.98 ?
    C42 H42B . 0.98 ?
    C42 H42C . 0.98 ?
    C43 H43A . 0.98 ?
    C43 H43B . 0.98 ?
    C43 H43C . 0.98 ?
    N2 H2A . 0.88 ?
    N4 H4 . 0.88 ?
    N6 H6A . 0.88 ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C32A C31A C33A . . 110.4(12) ?
    C32A C31A C30 . . 119.0(10) ?
    C33A C31A C30 . . 102.8(10) ?
    C32A C31A H31A . . 108.1 ?
    C33A C31A H31A . . 108.1 ?
    C30 C31A H31A . . 108.1 ?
    C31A C32A H32A . . 109.5 ?
    C31A C32A H32B . . 109.5 ?
    H32A C32A H32B . . 109.5 ?
    C31A C32A H32C . . 109.5 ?
    H32A C32A H32C . . 109.5 ?
    H32B C32A H32C . . 109.5 ?
    C31A C33A H33A . . 109.5 ?
    C31A C33A H33B . . 109.5 ?
    H33A C33A H33B . . 109.5 ?
    C31A C33A H33C . . 109.5 ?
    H33A C33A H33C . . 109.5 ?
    H33B C33A H33C . . 109.5 ?
    C32B C31B C33B . . 113.4(13) ?
    C32B C31B C30 . . 100.7(12) ?
    C33B C31B C30 . . 106.3(10) ?
    C32B C31B H31B . . 111.9 ?
    C33B C31B H31B . . 111.9 ?
    C30 C31B H31B . . 111.9 ?
    C31B C32B H32D . . 109.5 ?
    C31B C32B H32E . . 109.5 ?
    H32D C32B H32E . . 109.5 ?
    C31B C32B H32F . . 109.5 ?
    H32D C32B H32F . . 109.5 ?
    H32E C32B H32F . . 109.5 ?
    C31B C33B H33D . . 109.5 ?
    C31B C33B H33E . . 109.5 ?
    H33D C33B H33E . . 109.5 ?
    C31B C33B H33F . . 109.5 ?
    H33D C33B H33F . . 109.5 ?
    H33E C33B H33F . . 109.5 ?
    O2 C35A H35A . . 109.5 ?
    O2 C35A H35B . . 109.5 ?
    H35A C35A H35B . . 109.5 ?
    O2 C35A H35C . . 109.5 ?
    H35A C35A H35C . . 109.5 ?
    H35B C35A H35C . . 109.5 ?
    O3 C35B H35D . . 109.5 ?
    O3 C35B H35E . . 109.5 ?
    H35D C35B H35E . . 109.5 ?
    O3 C35B H35F . . 109.5 ?
    H35D C35B H35F . . 109.5 ?
    H35E C35B H35F . . 109.5 ?
    C39A C37A C38A . . 113.6(11) ?
    C39A C37A C36 . . 109.8(10) ?
    C38A C37A C36 . . 101.2(15) ?
    C39A C37A H37A . . 110.6 ?
    C38A C37A H37A . . 110.6 ?
    C36 C37A H37A . . 110.6 ?
    C37A C38A H38A . . 109.5 ?
    C37A C38A H38B . . 109.5 ?
    H38A C38A H38B . . 109.5 ?
    C37A C38A H38C . . 109.5 ?
    H38A C38A H38C . . 109.5 ?
    H38B C38A H38C . . 109.5 ?
    C37A C39A H39A . . 109.5 ?
    C37A C39A H39B . . 109.5 ?
    H39A C39A H39B . . 109.5 ?
    C37A C39A H39C . . 109.5 ?
    H39A C39A H39C . . 109.5 ?
    H39B C39A H39C . . 109.5 ?
    C39B C37B C38B . . 109.8(11) ?
    C39B C37B C36 . . 96.6(12) ?
    C38B C37B C36 . . 110.6(11) ?
    C39B C37B H37B . . 112.9 ?
    C38B C37B H37B . . 112.9 ?
    C36 C37B H37B . . 112.9 ?
    C37B C38B H38D . . 109.5 ?
    C37B C38B H38E . . 109.5 ?
    H38D C38B H38E . . 109.5 ?
    C37B C38B H38F . . 109.5 ?
    H38D C38B H38F . . 109.5 ?
    H38E C38B H38F . . 109.5 ?
    C37B C39B H39D . . 109.5 ?
    C37B C39B H39E . . 109.5 ?
    H39D C39B H39E . . 109.5 ?
    C37B C39B H39F . . 109.5 ?
    H39D C39B H39F . . 109.5 ?
    H39E C39B H39F . . 109.5 ?
    N1 C1 C2 . . 124.9(4) ?
    N1 C1 C34 . . 117.4(4) ?
    C2 C1 C34 . . 117.6(4) ?
    C3 C2 C1 . . 117.8(5) ?
    C3 C2 H2 . . 121.1 ?
    C1 C2 H2 . . 121.1 ?
    O1 C3 C2 . . 124.2(6) ?
    O1 C3 C4 . . 115.8(4) ?
    C2 C3 C4 . . 120.0(4) ?
    C9 C4 C3 . . 117.0(4) ?
    C9 C4 C5 . . 119.6(5) ?
    C3 C4 C5 . . 123.5(5) ?
    C6 C5 C4 . . 118.7(5) ?
    C6 C5 H5 . . 120.6 ?
    C4 C5 H5 . . 120.6 ?
    C5 C6 C7 . . 122.7(5) ?
    C5 C6 H6 . . 118.6 ?
    C7 C6 H6 . . 118.6 ?
    C8 C7 C6 . . 119.5(6) ?
    C8 C7 H7 . . 120.2 ?
    C6 C7 H7 . . 120.2 ?
    C7 C8 N2 . . 124.6(5) ?
    C7 C8 C9 . . 119.9(5) ?
    N2 C8 C9 . . 115.5(3) ?
    N1 C9 C4 . . 122.9(4) ?
    N1 C9 C8 . . 117.7(4) ?
    C4 C9 C8 . . 119.4(4) ?
    O4 C10 N2 . . 124.7(5) ?
    O4 C10 C11 . . 121.4(5) ?
    N2 C10 C11 . . 113.8(3) ?
    N3 C11 C12 . . 123.0(5) ?
    N3 C11 C10 . . 117.1(4) ?
    C12 C11 C10 . . 119.9(4) ?
    C13 C12 C11 . . 119.6(4) ?
    C13 C12 H12 . . 120.2 ?
    C11 C12 H12 . . 120.2 ?
    C12 C13 O5 . . 125.5(5) ?
    C12 C13 C14 . . 119.5(4) ?
    O5 C13 C14 . . 115.0(5) ?
    C13 C14 C15 . . 122.9(5) ?
    C13 C14 C19 . . 117.6(5) ?
    C15 C14 C19 . . 119.5(5) ?
    C16 C15 C14 . . 119.6(5) ?
    C16 C15 H15 . . 120.2 ?
    C14 C15 H15 . . 120.2 ?
    C15 C16 C17 . . 121.7(5) ?
    C15 C16 H16 . . 119.1 ?
    C17 C16 H16 . . 119.1 ?
    C18 C17 C16 . . 120.8(5) ?
    C18 C17 H17 . . 119.6 ?
    C16 C17 H17 . . 119.6 ?
    C17 C18 N4 . . 125.2(4) ?
    C17 C18 C19 . . 119.0(4) ?
    N4 C18 C19 . . 115.8(4) ?
    N3 C19 C14 . . 123.1(4) ?
    N3 C19 C18 . . 117.7(4) ?
    C14 C19 C18 . . 119.2(4) ?
    O6 C20 N4 . . 124.0(4) ?
    O6 C20 C21 . . 121.0(4) ?
    N4 C20 C21 . . 114.9(3) ?
    C22 C21 N5 . . 108.3(4) ?
    C22 C21 C20 . . 127.1(4) ?
    N5 C21 C20 . . 124.5(3) ?
    O7 C22 C21 . . 109.0(4) ?
    O7 C22 H22 . . 125.5 ?
    C21 C22 H22 . . 125.5 ?
    N5 C23 O7 . . 113.6(4) ?
    N5 C23 C24 . . 129.6(3) ?
    O7 C23 C24 . . 116.8(4) ?
    N6 C24 C23 . . 111.1(4) ?
    N6 C24 C40 . . 114.3(4) ?
    C23 C24 C40 . . 111.9(4) ?
    N6 C24 H24 . . 106.3 ?
    C23 C24 H24 . . 106.3 ?
    C40 C24 H24 . . 106.3 ?
    O8 C25 O9 . . 126.3(4) ?
    O8 C25 N6 . . 122.0(4) ?
    O9 C25 N6 . . 111.7(4) ?
    C27 C26 C28 . . 115.0(8) ?
    C27 C26 O9 . . 114.4(8) ?
    C28 C26 O9 . . 106.1(5) ?
    C27 C26 C29 . . 112.0(11) ?
    C28 C26 C29 . . 107.8(7) ?
    O9 C26 C29 . . 100.3(7) ?
    C26 C27 H27A . . 109.5 ?
    C26 C27 H27B . . 109.5 ?
    H27A C27 H27B . . 109.5 ?
    C26 C27 H27C . . 109.5 ?
    H27A C27 H27C . . 109.5 ?
    H27B C27 H27C . . 109.5 ?
    C26 C28 H28A . . 109.5 ?
    C26 C28 H28B . . 109.5 ?
    H28A C28 H28B . . 109.5 ?
    C26 C28 H28C . . 109.5 ?
    H28A C28 H28C . . 109.5 ?
    H28B C28 H28C . . 109.5 ?
    C26 C29 H29A . . 109.5 ?
    C26 C29 H29B . . 109.5 ?
    H29A C29 H29B . . 109.5 ?
    C26 C29 H29C . . 109.5 ?
    H29A C29 H29C . . 109.5 ?
    H29B C29 H29C . . 109.5 ?
    O1 C30 C31A . . 118.5(7) ?
    O1 C30 C31B . . 97.5(7) ?
    O1 C30 H30A . . 107.7 ?
    C31A C30 H30A . . 107.7 ?
    O1 C30 H30B . . 107.7 ?
    C31A C30 H30B . . 107.7 ?
    H30A C30 H30B . . 107.1 ?
    O1 C30 H30C . . 112.3 ?
    C31B C30 H30C . . 112.3 ?
    O1 C30 H30D . . 112.3 ?
    C31B C30 H30D . . 112.3 ?
    H30C C30 H30D . . 109.9 ?
    O3 C34 O2 . . 125.7(4) ?
    O3 C34 C1 . . 118.2(4) ?
    O2 C34 C1 . . 116.1(4) ?
    O5 C36 C37B . . 116.7(7) ?
    O5 C36 C37A . . 96.9(9) ?
    O5 C36 H36A . . 112.4 ?
    C37A C36 H36A . . 112.4 ?
    O5 C36 H36B . . 112.4 ?
    C37A C36 H36B . . 112.4 ?
    H36A C36 H36B . . 109.9 ?
    O5 C36 H36C . . 108.1 ?
    C37B C36 H36C . . 108.1 ?
    O5 C36 H36D . . 108.1 ?
    C37B C36 H36D . . 108.1 ?
    H36C C36 H36D . . 107.3 ?
    C41 C40 C24 . . 116.0(5) ?
    C41 C40 H40A . . 108.3 ?
    C24 C40 H40A . . 108.3 ?
    C41 C40 H40B . . 108.3 ?
    C24 C40 H40B . . 108.3 ?
    H40A C40 H40B . . 107.4 ?
    C40 C41 C43 . . 111.5(4) ?
    C40 C41 C42 . . 109.1(5) ?
    C43 C41 C42 . . 109.3(5) ?
    C40 C41 H41 . . 108.9 ?
    C43 C41 H41 . . 108.9 ?
    C42 C41 H41 . . 108.9 ?
    C41 C42 H42A . . 109.5 ?
    C41 C42 H42B . . 109.5 ?
    H42A C42 H42B . . 109.5 ?
    C41 C42 H42C . . 109.5 ?
    H42A C42 H42C . . 109.5 ?
    H42B C42 H42C . . 109.5 ?
    C41 C43 H43A . . 109.5 ?
    C41 C43 H43B . . 109.5 ?
    H43A C43 H43B . . 109.5 ?
    C41 C43 H43C . . 109.5 ?
    H43A C43 H43C . . 109.5 ?
    H43B C43 H43C . . 109.5 ?
    C1 N1 C9 . . 117.5(4) ?
    C10 N2 C8 . . 129.6(4) ?
    C10 N2 H2A . . 115.2 ?
    C8 N2 H2A . . 115.2 ?
    C11 N3 C19 . . 117.1(4) ?
    C20 N4 C18 . . 127.7(3) ?
    C20 N4 H4 . . 116.1 ?
    C18 N4 H4 . . 116.1 ?
    C23 N5 C21 . . 104.6(3) ?
    C25 N6 C24 . . 126.1(4) ?
    C25 N6 H6A . . 117.0 ?
    C24 N6 H6A . . 117.0 ?
    C3 O1 C30 . . 119.0(5) ?
    C34 O2 C35A . . 114.6(4) ?
    C34 O3 C35B . . 116.2(7) ?
    C13 O5 C36 . . 119.2(5) ?
    C22 O7 C23 . . 104.4(3) ?
    C25 O9 C26 . . 124.7(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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N1 C1 C2 C3 . . . . 2.1(6) ?
    C34 C1 C2 C3 . . . . 179.3(4) ?
    C1 C2 C3 O1 . . . . -178.0(4) ?
    C1 C2 C3 C4 . . . . -0.3(6) ?
    O1 C3 C4 C9 . . . . 176.2(4) ?
    C2 C3 C4 C9 . . . . -1.7(6) ?
    O1 C3 C4 C5 . . . . -3.3(6) ?
    C2 C3 C4 C5 . . . . 178.8(4) ?
    C9 C4 C5 C6 . . . . 0.0(7) ?
    C3 C4 C5 C6 . . . . 179.5(5) ?
    C4 C5 C6 C7 . . . . -2.4(8) ?
    C5 C6 C7 C8 . . . . 1.7(8) ?
    C6 C7 C8 N2 . . . . -179.2(4) ?
    C6 C7 C8 C9 . . . . 1.4(6) ?
    C3 C4 C9 N1 . . . . 2.3(6) ?
    C5 C4 C9 N1 . . . . -178.3(3) ?
    C3 C4 C9 C8 . . . . -176.5(4) ?
    C5 C4 C9 C8 . . . . 3.0(6) ?
    C7 C8 C9 N1 . . . . 177.5(3) ?
    N2 C8 C9 N1 . . . . -1.9(5) ?
    C7 C8 C9 C4 . . . . -3.7(6) ?
    N2 C8 C9 C4 . . . . 176.9(3) ?
    O4 C10 C11 N3 . . . . 168.9(4) ?
    N2 C10 C11 N3 . . . . -11.4(5) ?
    O4 C10 C11 C12 . . . . -11.7(6) ?
    N2 C10 C11 C12 . . . . 168.0(4) ?
    N3 C11 C12 C13 . . . . 2.6(6) ?
    C10 C11 C12 C13 . . . . -176.7(4) ?
    C11 C12 C13 O5 . . . . -178.9(4) ?
    C11 C12 C13 C14 . . . . 0.6(7) ?
    C12 C13 C14 C15 . . . . 177.0(5) ?
    O5 C13 C14 C15 . . . . -3.4(7) ?
    C12 C13 C14 C19 . . . . -3.9(7) ?
    O5 C13 C14 C19 . . . . 175.7(4) ?
    C13 C14 C15 C16 . . . . 178.8(5) ?
    C19 C14 C15 C16 . . . . -0.3(7) ?
    C14 C15 C16 C17 . . . . -2.7(9) ?
    C15 C16 C17 C18 . . . . 2.5(9) ?
    C16 C17 C18 N4 . . . . -177.1(4) ?
    C16 C17 C18 C19 . . . . 0.8(7) ?
    C13 C14 C19 N3 . . . . 4.4(6) ?
    C15 C14 C19 N3 . . . . -176.4(4) ?
    C13 C14 C19 C18 . . . . -175.6(4) ?
    C15 C14 C19 C18 . . . . 3.6(6) ?
    C17 C18 C19 N3 . . . . 176.2(4) ?
    N4 C18 C19 N3 . . . . -5.7(5) ?
    C17 C18 C19 C14 . . . . -3.8(6) ?
    N4 C18 C19 C14 . . . . 174.3(3) ?
    O6 C20 C21 C22 . . . . 5.0(6) ?
    N4 C20 C21 C22 . . . . -173.3(4) ?
    O6 C20 C21 N5 . . . . -179.8(3) ?
    N4 C20 C21 N5 . . . . 1.9(5) ?
    N5 C21 C22 O7 . . . . 1.1(4) ?
    C20 C21 C22 O7 . . . . 177.0(3) ?
    N5 C23 C24 N6 . . . . 114.8(5) ?
    O7 C23 C24 N6 . . . . -65.6(5) ?
    N5 C23 C24 C40 . . . . -14.3(6) ?
    O7 C23 C24 C40 . . . . 165.3(4) ?
    C32A C31A C30 O1 . . . . -173.4(10) ?
    C33A C31A C30 O1 . . . . 64.3(12) ?
    C32A C31A C30 C31B . . . . 123.9(14) ?
    C33A C31A C30 C31B . . . . 1.6(12) ?
    C32B C31B C30 O1 . . . . 175.7(10) ?
    C33B C31B C30 O1 . . . . -65.8(11) ?
    C32B C31B C30 C31A . . . . -56.3(12) ?
    C33B C31B C30 C31A . . . . 62.2(13) ?
    N1 C1 C34 O3 . . . . 153.3(4) ?
    C2 C1 C34 O3 . . . . -24.1(5) ?
    N1 C1 C34 O2 . . . . -27.5(5) ?
    C2 C1 C34 O2 . . . . 155.1(4) ?
    C39B C37B C36 O5 . . . . -74.4(14) ?
    C38B C37B C36 O5 . . . . 171.6(9) ?
    C39B C37B C36 C37A . . . . -5.4(18) ?
    C38B C37B C36 C37A . . . . -119.4(14) ?
    C39A C37A C36 O5 . . . . 69.2(12) ?
    C38A C37A C36 O5 . . . . -170.4(8) ?
    C39A C37A C36 C37B . . . . -53.6(10) ?
    C38A C37A C36 C37B . . . . 66.8(11) ?
    N6 C24 C40 C41 . . . . 56.7(6) ?
    C23 C24 C40 C41 . . . . -176.0(4) ?
    C24 C40 C41 C43 . . . . 65.5(6) ?
    C24 C40 C41 C42 . . . . -173.6(4) ?
    C2 C1 N1 C9 . . . . -1.6(5) ?
    C34 C1 N1 C9 . . . . -178.8(3) ?
    C4 C9 N1 C1 . . . . -0.6(5) ?
    C8 C9 N1 C1 . . . . 178.1(3) ?
    O4 C10 N2 C8 . . . . -4.6(7) ?
    C11 C10 N2 C8 . . . . 175.6(4) ?
    C7 C8 N2 C10 . . . . -4.9(7) ?
    C9 C8 N2 C10 . . . . 174.5(4) ?
    C12 C11 N3 C19 . . . . -2.2(5) ?
    C10 C11 N3 C19 . . . . 177.2(3) ?
    C14 C19 N3 C11 . . . . -1.4(5) ?
    C18 C19 N3 C11 . . . . 178.6(3) ?
    O6 C20 N4 C18 . . . . -9.7(6) ?
    C21 C20 N4 C18 . . . . 168.5(3) ?
    C17 C18 N4 C20 . . . . -3.7(6) ?
    C19 C18 N4 C20 . . . . 178.3(3) ?
    O7 C23 N5 C21 . . . . 0.4(4) ?
    C24 C23 N5 C21 . . . . 180.0(4) ?
    C22 C21 N5 C23 . . . . -0.9(4) ?
    C20 C21 N5 C23 . . . . -176.9(3) ?
    O8 C25 N6 C24 . . . . 5.7(8) ?
    O9 C25 N6 C24 . . . . -176.4(5) ?
    C23 C24 N6 C25 . . . . 98.7(6) ?
    C40 C24 N6 C25 . . . . -133.6(5) ?
    C2 C3 O1 C30 . . . . 7.1(7) ?
    C4 C3 O1 C30 . . . . -170.7(4) ?
    C31A C30 O1 C3 . . . . 156.2(6) ?
    C31B C30 O1 C3 . . . . -170.5(6) ?
    O3 C34 O2 C35A . . . . 1.7(6) ?
    C1 C34 O2 C35A . . . . -177.4(4) ?
    O2 C34 O3 C35B . . . . -8.5(8) ?
    C1 C34 O3 C35B . . . . 170.7(6) ?
    C12 C13 O5 C36 . . . . 8.0(8) ?
    C14 C13 O5 C36 . . . . -171.5(5) ?
    C37B C36 O5 C13 . . . . -165.1(7) ?
    C37A C36 O5 C13 . . . . 155.9(6) ?
    C21 C22 O7 C23 . . . . -0.8(4) ?
    N5 C23 O7 C22 . . . . 0.3(4) ?
    C24 C23 O7 C22 . . . . -179.4(4) ?
    O8 C25 O9 C26 . . . . -16.4(9) ?
    N6 C25 O9 C26 . . . . 165.8(6) ?
    C27 C26 O9 C25 . . . . 53.5(12) ?
    C28 C26 O9 C25 . . . . -178.6(6) ?
    C29 C26 O9 C25 . . . . -66.6(8) ?




