
data_u130125mas1
_chemical_name_systematic               ?
_chemical_name_common                   ?
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C98 H118 N16 O20'
_chemical_formula_iupac                 ?
_chemical_formula_weight                1840.08

_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                          14.0523(3)
_cell_length_b                          15.3785(3)
_cell_length_c                          23.9531(5)
_cell_angle_alpha                       101.9560(10)
_cell_angle_beta                        92.815(2)
_cell_angle_gamma                       104.989(2)
_cell_volume                            4862.78(18)
_cell_formula_units_Z                   2
_cell_measurement_reflns_used           ?
_cell_measurement_theta_min             ?
_cell_measurement_theta_max             ?
_cell_measurement_temperature           120

_exptl_crystal_description              ?
_exptl_crystal_colour                   ?
_exptl_crystal_size_max                 0.200
_exptl_crystal_size_mid                 0.050
_exptl_crystal_size_min                 0.030
_exptl_crystal_density_diffrn           1.257
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1956

_exptl_absorpt_coefficient_mu           0.729
_exptl_absorpt_correction_type          empirical
_exptl_absorpt_process_details          'SADABS (Sheldrick 1996)'
_exptl_absorpt_correction_T_min         0.87
_exptl_absorpt_correction_T_max         0.98

_exptl_special_details                  'SADABS (Sheldrick 1996)' 

_diffrn_ambient_temperature             120

_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                   34868
_diffrn_reflns_av_R_equivalents         0.0468
_diffrn_reflns_av_unetI/netI            0.0618
_diffrn_reflns_theta_min                1.896
_diffrn_reflns_theta_max                67.805
_diffrn_reflns_theta_full               67.000
_diffrn_measured_fraction_theta_max     0.932
_diffrn_measured_fraction_theta_full    0.940
_diffrn_reflns_limit_h_min              -16
_diffrn_reflns_limit_h_max              16
_diffrn_reflns_limit_k_min              -18
_diffrn_reflns_limit_k_max              18
_diffrn_reflns_limit_l_min              -27
_diffrn_reflns_limit_l_max              28

_refine_special_details                 
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total                    16437
_reflns_number_gt                       11750
_reflns_threshold_expression            'I > 2σ(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.0960
_refine_ls_R_factor_gt                  0.0687
_refine_ls_wR_factor_gt                 0.1828
_refine_ls_wR_factor_ref                0.2024
_refine_ls_goodness_of_fit_ref          1.039
_refine_ls_restrained_S_all             1.039
_refine_ls_number_reflns                16437
_refine_ls_number_parameters            1267
_refine_ls_number_restraints            0
_refine_ls_hydrogen_treatment           mixed
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.1192P)²+1.9653P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          mixed
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap

_refine_ls_shift/su_max                 0.000
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.940
_refine_diff_density_min                -0.424
_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 C69A 0.6700(5) 0.7842(4) 0.2149(3) 0.073(2) Uani d . P . 0.722(9) A 1
    H H69A 0.6267 0.7223 0.1977 0.11 Uiso calc U P R 0.722(9) A 1
    H H69B 0.7101 0.8076 0.1861 0.11 Uiso calc U P R 0.722(9) A 1
    H H69C 0.6295 0.8258 0.2287 0.11 Uiso calc U P R 0.722(9) A 1
    C C70A 0.7939(5) 0.8777(3) 0.2979(3) 0.0597(17) Uani d . P . 0.722(9) A 1
    H H70A 0.7494 0.9171 0.3071 0.09 Uiso calc U P R 0.722(9) A 1
    H H70B 0.8451 0.9063 0.2758 0.09 Uiso calc U P R 0.722(9) A 1
    H H70C 0.8251 0.8704 0.3334 0.09 Uiso calc U P R 0.722(9) A 1
    C C69B 0.6830(13) 0.7887(12) 0.3067(7) 0.063(5) Uani d . P . 0.278(9) A 2
    H H69D 0.643 0.8316 0.3042 0.094 Uiso calc U P R 0.278(9) A 2
    H H69E 0.7299 0.8127 0.3416 0.094 Uiso calc U P R 0.278(9) A 2
    H H69F 0.6395 0.7282 0.3081 0.094 Uiso calc U P R 0.278(9) A 2
    C C70B 0.7754(12) 0.8707(10) 0.2404(12) 0.078(7) Uani d . P . 0.278(9) A 2
    H H70D 0.7403 0.9162 0.2558 0.117 Uiso calc U P R 0.278(9) A 2
    H H70E 0.7668 0.8572 0.1984 0.117 Uiso calc U P R 0.278(9) A 2
    H H70F 0.8461 0.8955 0.2541 0.117 Uiso calc U P R 0.278(9) A 2
    C C84A 0.5086(4) 0.1488(3) -0.1267(2) 0.0478(13) Uani d . P . 0.808(11) B
     3
    H H84A 0.5124 0.2044 -0.1414 0.072 Uiso calc U P R 0.808(11) B 3
    H H84B 0.4713 0.0941 -0.1558 0.072 Uiso calc U P R 0.808(11) B 3
    H H84C 0.5756 0.144 -0.1179 0.072 Uiso calc U P R 0.808(11) B 3
    C C84B 0.4064(11) 0.1544(9) -0.1208(7) 0.028(4) Uani d . P . 0.192(11) B 4
    H H84D 0.4446 0.2002 -0.14 0.043 Uiso calc U P R 0.192(11) B 4
    H H84E 0.3452 0.1699 -0.1107 0.043 Uiso calc U P R 0.192(11) B 4
    H H84F 0.3902 0.0929 -0.1466 0.043 Uiso calc U P R 0.192(11) B 4
    C C68 0.7326(3) 0.7800(2) 0.2611(2) 0.0579(11) Uani d . . . 1.0 . .
    H H68A 0.6876 0.7514 0.2874 0.069 Uiso calc U P R 0.722(9) A 1
    H H68B 0.6776 0.7457 0.23 0.069 Uiso calc U P R 0.278(9) A 2
    C C82 0.4584(4) 0.1545(2) -0.07471(18) 0.0563(10) Uani d . . . 1.0 . .
    H H82A 0.3905 0.1599 -0.0847 0.068 Uiso calc U P R 0.808(11) B 3
    H H82B 0.5191 0.1494 -0.0938 0.068 Uiso calc U P R 0.192(11) B 4
    C C83 0.4472(4) 0.0677(2) -0.0507(2) 0.0618(11) Uani d . . . 1.0 . .
    H H83A 0.4073 0.0712 -0.0183 0.093 Uiso calc U . R 1.0 . .
    H H83B 0.5129 0.0638 -0.0376 0.093 Uiso calc U . R 1.0 . .
    H H83C 0.4144 0.0127 -0.0807 0.093 Uiso calc U . R 1.0 . .
    C C1 0.8306(4) 0.1244(3) 0.4204(3) 0.0755(14) Uani d . . . 1.0 . .
    H H1A 0.8186 0.0816 0.3826 0.113 Uiso calc U . R 1.0 . .
    H H1B 0.8482 0.0936 0.4497 0.113 Uiso calc U . R 1.0 . .
    H H1C 0.8851 0.179 0.4202 0.113 Uiso calc U . R 1.0 . .
    C C2 0.7147(3) 0.1990(2) 0.39687(17) 0.0493(9) Uani d . . . 1.0 . .
    C C3 0.6202(3) 0.2231(2) 0.40964(17) 0.0471(8) Uani d . . . 1.0 . .
    C C4 0.4965(3) 0.2778(2) 0.37828(15) 0.0394(7) Uani d . . . 1.0 . .
    C C5 0.4519(3) 0.3052(2) 0.33269(15) 0.0399(7) Uani d . . . 1.0 . .
    C C6 0.3693(3) 0.3371(2) 0.34122(16) 0.0428(7) Uani d . . . 1.0 . .
    H H6 0.3391 0.3559 0.3111 0.051 Uiso calc U . R 1.0 . .
    C C7 0.3296(3) 0.3419(2) 0.39408(17) 0.0485(8) Uani d . . . 1.0 . .
    H H7 0.2738 0.3655 0.3995 0.058 Uiso calc U . R 1.0 . .
    C C8 0.3690(3) 0.3134(2) 0.43761(17) 0.0489(8) Uani d . . . 1.0 . .
    H H8 0.3404 0.3163 0.4728 0.059 Uiso calc U . R 1.0 . .
    C C9 0.4529(3) 0.2796(2) 0.43022(15) 0.0464(8) Uani d . . . 1.0 . .
    C C10 0.4973(3) 0.2462(3) 0.47286(17) 0.0520(9) Uani d . . . 1.0 . .
    C C11 0.5809(3) 0.2172(2) 0.46226(17) 0.0537(10) Uani d . . . 1.0 . .
    H H11 0.6114 0.1937 0.4898 0.064 Uiso calc U . R 1.0 . .
    C C12 0.4852(5) 0.2074(4) 0.5646(2) 0.0771(14) Uani d . . . 1.0 . .
    H H12A 0.46 0.2303 0.6011 0.093 Uiso calc U . R 1.0 . .
    H H12B 0.5585 0.2273 0.5708 0.093 Uiso calc U . R 1.0 . .
    C C13 0.4501(5) 0.1026(4) 0.5488(2) 0.0812(15) Uani d . . . 1.0 . .
    H H13 0.482 0.0795 0.5145 0.097 Uiso calc U . R 1.0 . .
    C C14 0.4823(7) 0.0658(5) 0.5988(4) 0.119(3) Uani d . . . 1.0 . .
    H H14A 0.5547 0.0855 0.6063 0.178 Uiso calc U . R 1.0 . .
    H H14B 0.4592 -0.0019 0.5892 0.178 Uiso calc U . R 1.0 . .
    H H14C 0.4535 0.0901 0.6331 0.178 Uiso calc U . R 1.0 . .
    C C15 0.3385(5) 0.0691(5) 0.5345(4) 0.109(2) Uani d . . . 1.0 . .
    H H15A 0.3066 0.0905 0.5681 0.164 Uiso calc U . R 1.0 . .
    H H15B 0.3177 0.0014 0.5236 0.164 Uiso calc U . R 1.0 . .
    H H15C 0.3191 0.0939 0.5025 0.164 Uiso calc U . R 1.0 . .
    C C16 0.4619(2) 0.2988(2) 0.22925(14) 0.0356(7) Uani d . . . 1.0 . .
    C C17 0.5167(2) 0.2626(2) 0.18270(14) 0.0326(6) Uani d . . . 1.0 . .
    C C18 0.4834(2) 0.2258(2) 0.12760(14) 0.0345(6) Uani d . . . 1.0 . .
    H H18 0.4201 0.2223 0.1099 0.041 Uiso calc U . R 1.0 . .
    C C19 0.6311(2) 0.21462(19) 0.14292(13) 0.0297(6) Uani d . . . 1.0 . .
    C C20 0.7246(2) 0.19348(19) 0.12383(13) 0.0316(6) Uani d . . . 1.0 . .
    H H20 0.7059 0.131 0.0971 0.038 Uiso calc U . R 1.0 . .
    C C21 0.7966(2) 0.1921(2) 0.17292(15) 0.0364(7) Uani d . . . 1.0 . .
    H H21A 0.7996 0.2453 0.205 0.044 Uiso calc U . R 1.0 . .
    H H21B 0.8634 0.2008 0.1599 0.044 Uiso calc U . R 1.0 . .
    C C22 0.7711(3) 0.1037(3) 0.1958(2) 0.0549(10) Uani d . . . 1.0 . .
    H H22 0.769 0.0509 0.163 0.066 Uiso calc U . R 1.0 . .
    C C23 0.8586(4) 0.1113(4) 0.2398(3) 0.0781(15) Uani d . . . 1.0 . .
    H H23A 0.8649 0.1644 0.2719 0.117 Uiso calc U . R 1.0 . .
    H H23B 0.9199 0.1197 0.2212 0.117 Uiso calc U . R 1.0 . .
    H H23C 0.8465 0.0546 0.2542 0.117 Uiso calc U . R 1.0 . .
    C C24 0.6751(3) 0.0806(3) 0.2210(2) 0.0592(10) Uani d . . . 1.0 . .
    H H24A 0.675 0.1304 0.2539 0.089 Uiso calc U . R 1.0 . .
    H H24B 0.667 0.0227 0.2336 0.089 Uiso calc U . R 1.0 . .
    H H24C 0.6204 0.0735 0.1919 0.089 Uiso calc U . R 1.0 . .
    C C25 0.7862(2) 0.23681(19) 0.03703(13) 0.0286(6) Uani d . . . 1.0 . .
    C C26 0.81431(19) 0.31543(19) 0.00687(13) 0.0274(6) Uani d . . . 1.0 . .
    C C27 0.87193(19) 0.47093(19) 0.01307(12) 0.0255(5) Uani d . . . 1.0 . .
    C C28 0.91684(19) 0.56075(19) 0.04857(12) 0.0258(5) Uani d . . . 1.0 . .
    C C29 0.9362(2) 0.63711(19) 0.02399(13) 0.0289(6) Uani d . . . 1.0 . .
    H H29 0.965 0.6975 0.0471 0.035 Uiso calc U . R 1.0 . .
    C C30 0.9127(2) 0.6240(2) -0.03518(14) 0.0320(6) Uani d . . . 1.0 . .
    H H30 0.9266 0.6765 -0.0517 0.038 Uiso calc U . R 1.0 . .
    C C31 0.8706(2) 0.5385(2) -0.07022(13) 0.0314(6) Uani d . . . 1.0 . .
    H H31 0.8554 0.5321 -0.1102 0.038 Uiso calc U . R 1.0 . .
    C C32 0.84995(19) 0.4600(2) -0.04615(13) 0.0276(6) Uani d . . . 1.0 . .
    C C33 0.8095(2) 0.3683(2) -0.07997(13) 0.0307(6) Uani d . . . 1.0 . .
    C C34 0.7943(2) 0.2955(2) -0.05301(13) 0.0309(6) Uani d . . . 1.0 . .
    H H34 0.7707 0.2335 -0.0745 0.037 Uiso calc U . R 1.0 . .
    C C35 0.7527(3) 0.2702(3) -0.17361(15) 0.0442(8) Uani d . . . 1.0 . .
    H H35A 0.695 0.2336 -0.1586 0.053 Uiso calc U . R 1.0 . .
    H H35B 0.8048 0.2372 -0.1756 0.053 Uiso calc U . R 1.0 . .
    C C36 0.7225(3) 0.2813(3) -0.23291(16) 0.0526(9) Uani d . . . 1.0 . .
    H H36 0.7792 0.3258 -0.2446 0.063 Uiso calc U . R 1.0 . .
    C C37 0.7027(4) 0.1884(4) -0.2751(2) 0.0781(14) Uani d . . . 1.0 . .
    H H37A 0.7613 0.1652 -0.2734 0.117 Uiso calc U . R 1.0 . .
    H H37B 0.6884 0.1957 -0.3141 0.117 Uiso calc U . R 1.0 . .
    H H37C 0.6458 0.1444 -0.2652 0.117 Uiso calc U . R 1.0 . .
    C C38 0.6332(3) 0.3201(4) -0.2327(2) 0.0670(12) Uani d . . . 1.0 . .
    H H38A 0.5761 0.2764 -0.2226 0.1 Uiso calc U . R 1.0 . .
    H H38B 0.6175 0.3296 -0.271 0.1 Uiso calc U . R 1.0 . .
    H H38C 0.6483 0.3793 -0.2045 0.1 Uiso calc U . R 1.0 . .
    C C39 0.9783(2) 0.63752(19) 0.14985(13) 0.0288(6) Uani d . . . 1.0 . .
    C C40 1.0003(2) 0.61399(18) 0.20470(13) 0.0272(6) Uani d . . . 1.0 . .
    C C41 1.0326(2) 0.6709(2) 0.25618(13) 0.0328(6) Uani d . . . 1.0 . .
    H H41 1.0428 0.736 0.2649 0.039 Uiso calc U . R 1.0 . .
    C C42 1.0222(2) 0.53028(19) 0.26165(12) 0.0272(6) Uani d . . . 1.0 . .
    C C43 1.0401(2) 0.4574(2) 0.29065(13) 0.0301(6) Uani d . . . 1.0 . .
    H H43 1.11 0.4801 0.3091 0.036 Uiso calc U . R 1.0 . .
    C C44 1.0308(2) 0.3659(2) 0.24823(14) 0.0358(7) Uani d . . . 1.0 . .
    H H44A 0.9626 0.3433 0.2284 0.043 Uiso calc U . R 1.0 . .
    H H44B 1.0398 0.3202 0.2702 0.043 Uiso calc U . R 1.0 . .
    C C45 1.1037(3) 0.3688(2) 0.20262(16) 0.0429(8) Uani d . . . 1.0 . .
    H H45 1.079 0.3979 0.1733 0.051 Uiso calc U . R 1.0 . .
    C C46 1.2063(3) 0.4268(4) 0.2252(3) 0.0820(16) Uani d . . . 1.0 . .
    H H46A 1.2293 0.4069 0.2585 0.123 Uiso calc U . R 1.0 . .
    H H46B 1.2064 0.4918 0.2368 0.123 Uiso calc U . R 1.0 . .
    H H46C 1.2505 0.4198 0.1953 0.123 Uiso calc U . R 1.0 . .
    C C47 1.1027(4) 0.2721(3) 0.1718(2) 0.0699(13) Uani d . . . 1.0 . .
    H H47A 1.1448 0.2755 0.1405 0.105 Uiso calc U . R 1.0 . .
    H H47B 1.0347 0.2368 0.1562 0.105 Uiso calc U . R 1.0 . .
    H H47C 1.128 0.2415 0.1989 0.105 Uiso calc U . R 1.0 . .
    C C48 1.0095(2) 0.41895(19) 0.38170(13) 0.0304(6) Uani d . . . 1.0 . .
    C C49 0.9412(2) 0.40995(18) 0.42833(12) 0.0284(6) Uani d . . . 1.0 . .
    C C50 0.7996(2) 0.42843(19) 0.46670(13) 0.0304(6) Uani d . . . 1.0 . .
    C C51 0.7116(2) 0.4577(2) 0.46231(13) 0.0332(6) Uani d . . . 1.0 . .
    C C52 0.6510(2) 0.4556(2) 0.50615(14) 0.0359(7) Uani d . . . 1.0 . .
    H H52 0.5922 0.4748 0.5035 0.043 Uiso calc U . R 1.0 . .
    C C53 0.6769(3) 0.4248(2) 0.55452(14) 0.0397(7) Uani d . . . 1.0 . .
    H H53 0.635 0.4242 0.5845 0.048 Uiso calc U . R 1.0 . .
    C C54 0.7596(2) 0.3959(2) 0.56004(13) 0.0366(7) Uani d . . . 1.0 . .
    H H54 0.7744 0.3748 0.5931 0.044 Uiso calc U . R 1.0 . .
    C C55 0.8240(2) 0.3974(2) 0.51598(13) 0.0327(6) Uani d . . . 1.0 . .
    C C56 0.9144(2) 0.37245(19) 0.51922(13) 0.0317(6) Uani d . . . 1.0 . .
    C C57 0.9728(2) 0.3785(2) 0.47481(13) 0.0322(6) Uani d . . . 1.0 . .
    H H57 1.0332 0.3616 0.4757 0.039 Uiso calc U . R 1.0 . .
    C C58 1.0333(3) 0.3331(3) 0.57678(14) 0.0430(8) Uani d . . . 1.0 . .
    H H58A 1.0509 0.3425 0.6185 0.052 Uiso calc U . R 1.0 . .
    H H58B 1.0823 0.3808 0.5631 0.052 Uiso calc U . R 1.0 . .
    C C59 1.0413(4) 0.2384(3) 0.54694(17) 0.0652(13) Uani d . . . 1.0 . .
    H H59 1.0226 0.2287 0.5048 0.078 Uiso calc U . R 1.0 . .
    C C60 1.1479(7) 0.2350(6) 0.5562(3) 0.124(3) Uani d . . . 1.0 . .
    H H60A 1.1691 0.2493 0.5974 0.186 Uiso calc U . R 1.0 . .
    H H60B 1.1908 0.2805 0.5385 0.186 Uiso calc U . R 1.0 . .
    H H60C 1.1527 0.173 0.5386 0.186 Uiso calc U . R 1.0 . .
    C C61 0.9682(8) 0.1651(4) 0.5695(3) 0.133(4) Uani d . . . 1.0 . .
    H H61A 0.9853 0.174 0.6108 0.2 Uiso calc U . R 1.0 . .
    H H61B 0.9713 0.1035 0.5497 0.2 Uiso calc U . R 1.0 . .
    H H61C 0.901 0.1706 0.5624 0.2 Uiso calc U . R 1.0 . .
    C C62 0.6147(2) 0.5147(2) 0.39552(14) 0.0340(6) Uani d . . . 1.0 . .
    C C63 0.6217(2) 0.5395(2) 0.33874(14) 0.0334(6) Uani d . . . 1.0 . .
    C C64 0.5484(2) 0.5395(2) 0.30087(15) 0.0386(7) Uani d . . . 1.0 . .
    H H64 0.4798 0.5246 0.3057 0.046 Uiso calc U . R 1.0 . .
    C C65 0.6890(2) 0.57881(19) 0.26714(13) 0.0305(6) Uani d . . . 1.0 . .
    C C66 0.7604(2) 0.61635(19) 0.22781(13) 0.0309(6) Uani d . . . 1.0 . .
    H H66 0.8161 0.5872 0.2292 0.037 Uiso calc U . R 1.0 . .
    C C67 0.8057(2) 0.7219(2) 0.24968(14) 0.0354(6) Uani d . . . 1.0 . .
    H H67A 0.8491 0.7328 0.2857 0.042 Uiso calc U . R 1.0 . .
    H H67B 0.8482 0.7446 0.2211 0.042 Uiso calc U . R 1.0 . .
    C C71 0.6983(2) 0.50728(19) 0.13578(13) 0.0287(6) Uani d . . . 1.0 . .
    C C72 0.66366(19) 0.49793(19) 0.07397(13) 0.0271(6) Uani d . . . 1.0 . .
    C C73 0.65383(19) 0.56391(18) -0.00225(12) 0.0245(5) Uani d . . . 1.0 . .
    C C74 0.67997(19) 0.64378(18) -0.02681(13) 0.0265(6) Uani d . . . 1.0 . .
    C C75 0.6521(2) 0.63537(19) -0.08343(13) 0.0297(6) Uani d . . . 1.0 . .
    H H75 0.6718 0.6876 -0.0998 0.036 Uiso calc U . R 1.0 . .
    C C76 0.5944(2) 0.5505(2) -0.11804(13) 0.0305(6) Uani d . . . 1.0 . .
    H H76 0.5731 0.547 -0.1569 0.037 Uiso calc U . R 1.0 . .
    C C77 0.5687(2) 0.47321(19) -0.09639(13) 0.0297(6) Uani d . . . 1.0 . .
    H H77 0.5305 0.4161 -0.1202 0.036 Uiso calc U . R 1.0 . .
    C C78 0.59897(19) 0.47860(18) -0.03875(13) 0.0266(6) Uani d . . . 1.0 . .
    C C79 0.5790(2) 0.39969(18) -0.01388(13) 0.0281(6) Uani d . . . 1.0 . .
    C C80 0.6120(2) 0.40888(18) 0.04191(13) 0.0280(6) Uani d . . . 1.0 . .
    H H80 0.6005 0.3569 0.0588 0.034 Uiso calc U . R 1.0 . .
    C C81 0.5110(2) 0.23710(19) -0.02753(15) 0.0355(7) Uani d . . . 1.0 . .
    H H81A 0.4702 0.2423 0.0049 0.043 Uiso calc U . R 1.0 . .
    H H81B 0.5751 0.2297 -0.0133 0.043 Uiso calc U . R 1.0 . .
    C C85 0.7557(2) 0.81283(19) 0.00121(13) 0.0286(6) Uani d . . . 1.0 . .
    C C86 0.8303(2) 0.8850(2) 0.04390(13) 0.0305(6) Uani d . . . 1.0 . .
    C C87 0.8549(2) 0.9769(2) 0.04685(14) 0.0351(7) Uani d . . . 1.0 . .
    H H87 0.8247 1.0072 0.0233 0.042 Uiso calc U . R 1.0 . .
    C C88 0.9487(2) 0.9482(2) 0.11075(14) 0.0327(6) Uani d . . . 1.0 . .
    C C89 1.0380(2) 0.9740(2) 0.15359(14) 0.0340(6) Uani d . . . 1.0 . .
    H H89 1.0465 1.0386 0.176 0.041 Uiso calc U . R 1.0 . .
    C C90 1.1294(2) 0.9731(2) 0.12049(15) 0.0377(7) Uani d . . . 1.0 . .
    H H90A 1.1212 0.9093 0.0981 0.045 Uiso calc U . R 1.0 . .
    H H90B 1.131 1.0129 0.0928 0.045 Uiso calc U . R 1.0 . .
    C C91 1.2293(2) 1.0055(2) 0.15759(16) 0.0412(7) Uani d . . . 1.0 . .
    H H91 1.2273 0.9668 0.1865 0.049 Uiso calc U . R 1.0 . .
    C C92 1.2528(3) 1.1065(2) 0.18914(18) 0.0496(9) Uani d . . . 1.0 . .
    H H92A 1.3188 1.1256 0.2105 0.074 Uiso calc U . R 1.0 . .
    H H92B 1.2034 1.1141 0.2159 0.074 Uiso calc U . R 1.0 . .
    H H92C 1.2512 1.1449 0.1613 0.074 Uiso calc U . R 1.0 . .
    C C93 1.3114(3) 0.9929(2) 0.1201(2) 0.0534(10) Uani d . . . 1.0 . .
    H H93A 1.3184 1.0349 0.094 0.08 Uiso calc U . R 1.0 . .
    H H93B 1.2946 0.9289 0.0978 0.08 Uiso calc U . R 1.0 . .
    H H93C 1.3739 1.0067 0.1445 0.08 Uiso calc U . R 1.0 . .
    C C94 1.0514(2) 0.9393(2) 0.25101(14) 0.0363(7) Uani d . . . 1.0 . .
    C C95 1.1043(3) 1.0770(2) 0.33138(16) 0.0487(9) Uani d . . . 1.0 . .
    C C96 1.0310(5) 1.0397(3) 0.3699(2) 0.0739(14) Uani d . . . 1.0 . .
    H H96A 0.9649 1.0419 0.3563 0.111 Uiso calc U . R 1.0 . .
    H H96B 1.0501 1.0773 0.4092 0.111 Uiso calc U . R 1.0 . .
    H H96C 1.03 0.9756 0.3694 0.111 Uiso calc U . R 1.0 . .
    C C97 1.1082(3) 1.1775(3) 0.33291(18) 0.0554(10) Uani d . . . 1.0 . .
    H H97A 1.1575 1.2018 0.3085 0.083 Uiso calc U . R 1.0 . .
    H H97B 1.1266 1.2141 0.3724 0.083 Uiso calc U . R 1.0 . .
    H H97C 1.043 1.181 0.3188 0.083 Uiso calc U . R 1.0 . .
    C C98 1.2068(4) 1.0674(3) 0.3451(2) 0.0744(14) Uani d . . . 1.0 . .
    H H98A 1.2025 1.0025 0.3445 0.112 Uiso calc U . R 1.0 . .
    H H98B 1.2349 1.1057 0.3833 0.112 Uiso calc U . R 1.0 . .
    H H98C 1.2495 1.0876 0.3165 0.112 Uiso calc U . R 1.0 . .
    N N1 0.5802(2) 0.25131(19) 0.36805(13) 0.0448(7) Uani d . . . 1.0 . .
    N N2 0.4969(2) 0.29528(19) 0.28174(12) 0.0398(6) Uani d . . . 1.0 . .
    H H2 0.5558 0.2855 0.2845 0.048 Uiso calc U . R 1.0 . .
    N N3 0.61328(19) 0.25424(17) 0.19223(11) 0.0320(5) Uani d . . . 1.0 . .
    N N4 0.76865(18) 0.26178(15) 0.09130(11) 0.0303(5) Uani d . . . 1.0 . .
    H H4 0.784 0.3209 0.1081 0.036 Uiso calc U . R 1.0 . .
    N N5 0.85138(16) 0.39884(15) 0.04000(10) 0.0248(5) Uani d . . . 1.0 . .
    N N6 0.93896(17) 0.56378(15) 0.10624(10) 0.0269(5) Uani d . . . 1.0 . .
    H H6A 0.9253 0.5098 0.1156 0.032 Uiso calc U . R 1.0 . .
    N N7 0.99274(17) 0.52281(16) 0.20907(10) 0.0275(5) Uani d . . . 1.0 . .
    N N8 0.97649(18) 0.44617(17) 0.33645(10) 0.0294(5) Uani d . . . 1.0 . .
    H H8A 0.918 0.457 0.3345 0.035 Uiso calc U . R 1.0 . .
    N N9 0.85865(19) 0.43474(16) 0.42326(10) 0.0299(5) Uani d . . . 1.0 . .
    N N10 0.69341(19) 0.48669(18) 0.41212(11) 0.0336(5) Uani d . . . 1.0 . .
    H H10 0.739 0.4868 0.3882 0.04 Uiso calc U . R 1.0 . .
    N N11 0.71226(18) 0.56497(17) 0.31618(11) 0.0320(5) Uani d . . . 1.0 . .
    N N12 0.71886(18) 0.59373(16) 0.16860(11) 0.0307(5) Uani d . . . 1.0 . .
    H H12 0.7066 0.6377 0.1535 0.037 Uiso calc U . R 1.0 . .
    N N13 0.68400(16) 0.57386(15) 0.05385(10) 0.0255(5) Uani d . . . 1.0 . .
    N N14 0.73983(17) 0.72610(16) 0.00998(11) 0.0279(5) Uani d . . . 1.0 . .
    H H14 0.7697 0.7205 0.0417 0.034 Uiso calc U . R 1.0 . .
    N N15 0.89111(18) 0.86729(16) 0.08550(11) 0.0321(5) Uani d . . . 1.0 . .
    N N16 1.0261(2) 0.91342(17) 0.19371(12) 0.0360(6) Uani d . . . 1.0 . .
    H H16 0.9998 0.854 0.1791 0.043 Uiso calc U . R 1.0 . .
    O O1 0.7420(2) 0.1525(2) 0.43304(15) 0.0652(8) Uani d . . . 1.0 . .
    O O2 0.7615(2) 0.21891(19) 0.35829(13) 0.0570(7) Uani d . . . 1.0 . .
    O O3 0.4525(3) 0.2473(2) 0.52137(13) 0.0677(8) Uani d . . . 1.0 . .
    O O4 0.38963(17) 0.32566(16) 0.21858(11) 0.0424(5) Uani d . . . 1.0 . .
    O O5 0.55524(16) 0.19403(15) 0.10087(9) 0.0355(5) Uani d . . . 1.0 . .
    O O6 0.77733(19) 0.15635(15) 0.01149(10) 0.0432(5) Uani d . . . 1.0 . .
    O O7 0.78971(17) 0.36109(16) -0.13632(9) 0.0392(5) Uani d . . . 1.0 . .
    O O8 0.99604(18) 0.71854(14) 0.14558(10) 0.0382(5) Uani d . . . 1.0 . .
    O O9 1.04817(16) 0.61959(14) 0.29402(9) 0.0335(4) Uani d . . . 1.0 . .
    O O10 1.09067(16) 0.40414(16) 0.38700(9) 0.0369(5) Uani d . . . 1.0 . .
    O O11 0.93717(18) 0.34674(16) 0.56765(9) 0.0401(5) Uani d . . . 1.0 . .
    O O12 0.54432(17) 0.51976(17) 0.42246(10) 0.0422(5) Uani d . . . 1.0 . .
    O O13 0.58985(15) 0.56499(16) 0.25366(10) 0.0374(5) Uani d . . . 1.0 . .
    O O14 0.70674(17) 0.44064(14) 0.15464(10) 0.0363(5) Uani d . . . 1.0 . .
    O O15 0.52767(16) 0.31906(14) -0.04988(10) 0.0360(5) Uani d . . . 1.0 . .
    O O16 0.71366(16) 0.83355(14) -0.03783(10) 0.0375(5) Uani d . . . 1.0 . .
    O O17 0.93046(16) 1.01858(14) 0.08953(10) 0.0366(5) Uani d . . . 1.0 . .
    O O18 1.0561(2) 0.88625(16) 0.28101(11) 0.0481(6) Uani d . . . 1.0 . .
    O O19 1.06830(18) 1.03170(15) 0.27055(10) 0.0404(5) Uani d . . . 1.0 . .
    O O20 0.76074(18) 0.36903(18) 0.29745(12) 0.0467(6) Uani d . . . 1.0 . .
    H H20B 0.733(3) 0.348(3) 0.261(2) 0.053(12) Uiso d . . . 1.0 . .
    H H20A 0.739(4) 0.321(4) 0.320(3) 0.081(17) Uiso 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
    C69A C68 . 1.402(8) ?
    C69A H69A . 0.98 ?
    C69A H69B . 0.98 ?
    C69A H69C . 0.98 ?
    C70A C68 . 1.576(6) ?
    C70A H70A . 0.98 ?
    C70A H70B . 0.98 ?
    C70A H70C . 0.98 ?
    C69B C68 . 1.327(17) ?
    C69B H69D . 0.98 ?
    C69B H69E . 0.98 ?
    C69B H69F . 0.98 ?
    C70B C68 . 1.560(16) ?
    C70B H70D . 0.98 ?
    C70B H70E . 0.98 ?
    C70B H70F . 0.98 ?
    C84A C82 . 1.459(7) ?
    C84A H84A . 0.98 ?
    C84A H84B . 0.98 ?
    C84A H84C . 0.98 ?
    C84B C82 . 1.292(16) ?
    C84B H84D . 0.98 ?
    C84B H84E . 0.98 ?
    C84B H84F . 0.98 ?
    C68 C67 . 1.526(5) ?
    C68 H68A . 1.0 ?
    C68 H68B . 1.0 ?
    C82 C81 . 1.508(5) ?
    C82 C83 . 1.536(5) ?
    C82 H82A . 1.0 ?
    C82 H82B . 1.0 ?
    C83 H83A . 0.98 ?
    C83 H83B . 0.98 ?
    C83 H83C . 0.98 ?
    C1 O1 . 1.446(6) ?
    C1 H1A . 0.98 ?
    C1 H1B . 0.98 ?
    C1 H1C . 0.98 ?
    C2 O2 . 1.205(5) ?
    C2 O1 . 1.332(5) ?
    C2 C3 . 1.498(6) ?
    C3 N1 . 1.322(5) ?
    C3 C11 . 1.412(6) ?
    C4 N1 . 1.358(5) ?
    C4 C9 . 1.412(5) ?
    C4 C5 . 1.423(5) ?
    C5 C6 . 1.381(5) ?
    C5 N2 . 1.400(5) ?
    C6 C7 . 1.404(5) ?
    C6 H6 . 0.95 ?
    C7 C8 . 1.358(6) ?
    C7 H7 . 0.95 ?
    C8 C9 . 1.410(6) ?
    C8 H8 . 0.95 ?
    C9 C10 . 1.420(6) ?
    C10 O3 . 1.348(5) ?
    C10 C11 . 1.376(7) ?
    C11 H11 . 0.95 ?
    C12 O3 . 1.423(6) ?
    C12 C13 . 1.517(8) ?
    C12 H12A . 0.99 ?
    C12 H12B . 0.99 ?
    C13 C15 . 1.516(9) ?
    C13 C14 . 1.523(8) ?
    C13 H13 . 1.0 ?
    C14 H14A . 0.98 ?
    C14 H14B . 0.98 ?
    C14 H14C . 0.98 ?
    C15 H15A . 0.98 ?
    C15 H15B . 0.98 ?
    C15 H15C . 0.98 ?
    C16 O4 . 1.227(4) ?
    C16 N2 . 1.344(4) ?
    C16 C17 . 1.482(5) ?
    C17 C18 . 1.332(5) ?
    C17 N3 . 1.407(4) ?
    C18 O5 . 1.363(4) ?
    C18 H18 . 0.95 ?
    C19 N3 . 1.280(4) ?
    C19 O5 . 1.356(4) ?
    C19 C20 . 1.504(4) ?
    C20 N4 . 1.464(4) ?
    C20 C21 . 1.520(4) ?
    C20 H20 . 1.0 ?
    C21 C22 . 1.535(5) ?
    C21 H21A . 0.99 ?
    C21 H21B . 0.99 ?
    C22 C24 . 1.492(6) ?
    C22 C23 . 1.544(6) ?
    C22 H22 . 1.0 ?
    C23 H23A . 0.98 ?
    C23 H23B . 0.98 ?
    C23 H23C . 0.98 ?
    C24 H24A . 0.98 ?
    C24 H24B . 0.98 ?
    C24 H24C . 0.98 ?
    C25 O6 . 1.233(4) ?
    C25 N4 . 1.331(4) ?
    C25 C26 . 1.511(4) ?
    C26 N5 . 1.318(4) ?
    C26 C34 . 1.401(4) ?
    C27 N5 . 1.370(4) ?
    C27 C32 . 1.403(4) ?
    C27 C28 . 1.428(4) ?
    C28 N6 . 1.389(4) ?
    C28 C29 . 1.392(4) ?
    C29 C30 . 1.400(5) ?
    C29 H29 . 0.95 ?
    C30 C31 . 1.369(5) ?
    C30 H30 . 0.95 ?
    C31 C32 . 1.414(4) ?
    C31 H31 . 0.95 ?
    C32 C33 . 1.427(4) ?
    C33 O7 . 1.341(4) ?
    C33 C34 . 1.380(4) ?
    C34 H34 . 0.95 ?
    C35 O7 . 1.444(4) ?
    C35 C36 . 1.519(5) ?
    C35 H35A . 0.99 ?
    C35 H35B . 0.99 ?
    C36 C37 . 1.520(7) ?
    C36 C38 . 1.523(6) ?
    C36 H36 . 1.0 ?
    C37 H37A . 0.98 ?
    C37 H37B . 0.98 ?
    C37 H37C . 0.98 ?
    C38 H38A . 0.98 ?
    C38 H38B . 0.98 ?
    C38 H38C . 0.98 ?
    C39 O8 . 1.233(4) ?
    C39 N6 . 1.346(4) ?
    C39 C40 . 1.472(4) ?
    C40 C41 . 1.336(4) ?
    C40 N7 . 1.405(3) ?
    C41 O9 . 1.363(4) ?
    C41 H41 . 0.95 ?
    C42 N7 . 1.279(4) ?
    C42 O9 . 1.376(4) ?
    C42 C43 . 1.502(4) ?
    C43 N8 . 1.458(4) ?
    C43 C44 . 1.525(4) ?
    C43 H43 . 1.0 ?
    C44 C45 . 1.533(4) ?
    C44 H44A . 0.99 ?
    C44 H44B . 0.99 ?
    C45 C46 . 1.491(7) ?
    C45 C47 . 1.513(6) ?
    C45 H45 . 1.0 ?
    C46 H46A . 0.98 ?
    C46 H46B . 0.98 ?
    C46 H46C . 0.98 ?
    C47 H47A . 0.98 ?
    C47 H47B . 0.98 ?
    C47 H47C . 0.98 ?
    C48 O10 . 1.225(4) ?
    C48 N8 . 1.343(4) ?
    C48 C49 . 1.513(4) ?
    C49 N9 . 1.318(4) ?
    C49 C57 . 1.399(4) ?
    C50 N9 . 1.366(4) ?
    C50 C55 . 1.420(4) ?
    C50 C51 . 1.427(5) ?
    C51 C52 . 1.385(5) ?
    C51 N10 . 1.400(4) ?
    C52 C53 . 1.405(5) ?
    C52 H52 . 0.95 ?
    C53 C54 . 1.357(5) ?
    C53 H53 . 0.95 ?
    C54 C55 . 1.424(4) ?
    C54 H54 . 0.95 ?
    C55 C56 . 1.422(5) ?
    C56 O11 . 1.350(4) ?
    C56 C57 . 1.379(4) ?
    C57 H57 . 0.95 ?
    C58 O11 . 1.432(4) ?
    C58 C59 . 1.520(5) ?
    C58 H58A . 0.99 ?
    C58 H58B . 0.99 ?
    C59 C60 . 1.519(9) ?
    C59 C61 . 1.525(9) ?
    C59 H59 . 1.0 ?
    C60 H60A . 0.98 ?
    C60 H60B . 0.98 ?
    C60 H60C . 0.98 ?
    C61 H61A . 0.98 ?
    C61 H61B . 0.98 ?
    C61 H61C . 0.98 ?
    C62 O12 . 1.218(4) ?
    C62 N10 . 1.356(4) ?
    C62 C63 . 1.488(5) ?
    C63 C64 . 1.338(5) ?
    C63 N11 . 1.401(4) ?
    C64 O13 . 1.379(4) ?
    C64 H64 . 0.95 ?
    C65 N11 . 1.278(4) ?
    C65 O13 . 1.366(4) ?
    C65 C66 . 1.499(4) ?
    C66 N12 . 1.443(4) ?
    C66 C67 . 1.547(4) ?
    C66 H66 . 1.0 ?
    C67 H67A . 0.99 ?
    C67 H67B . 0.99 ?
    C71 O14 . 1.232(4) ?
    C71 N12 . 1.347(4) ?
    C71 C72 . 1.502(4) ?
    C72 N13 . 1.324(4) ?
    C72 C80 . 1.410(4) ?
    C73 N13 . 1.354(4) ?
    C73 C78 . 1.420(4) ?
    C73 C74 . 1.441(4) ?
    C74 C75 . 1.364(4) ?
    C74 N14 . 1.414(4) ?
    C75 C76 . 1.409(4) ?
    C75 H75 . 0.95 ?
    C76 C77 . 1.365(4) ?
    C76 H76 . 0.95 ?
    C77 C78 . 1.404(4) ?
    C77 H77 . 0.95 ?
    C78 C79 . 1.430(4) ?
    C79 O15 . 1.355(4) ?
    C79 C80 . 1.359(4) ?
    C80 H80 . 0.95 ?
    C81 O15 . 1.438(3) ?
    C81 H81A . 0.99 ?
    C81 H81B . 0.99 ?
    C85 O16 . 1.221(4) ?
    C85 N14 . 1.356(4) ?
    C85 C86 . 1.483(4) ?
    C86 C87 . 1.351(4) ?
    C86 N15 . 1.395(4) ?
    C87 O17 . 1.361(4) ?
    C87 H87 . 0.95 ?
    C88 N15 . 1.300(4) ?
    C88 O17 . 1.362(4) ?
    C88 C89 . 1.494(4) ?
    C89 N16 . 1.458(4) ?
    C89 C90 . 1.544(5) ?
    C89 H89 . 1.0 ?
    C90 C91 . 1.530(4) ?
    C90 H90A . 0.99 ?
    C90 H90B . 0.99 ?
    C91 C93 . 1.522(6) ?
    C91 C92 . 1.522(5) ?
    C91 H91 . 1.0 ?
    C92 H92A . 0.98 ?
    C92 H92B . 0.98 ?
    C92 H92C . 0.98 ?
    C93 H93A . 0.98 ?
    C93 H93B . 0.98 ?
    C93 H93C . 0.98 ?
    C94 O18 . 1.205(4) ?
    C94 N16 . 1.349(5) ?
    C94 O19 . 1.354(4) ?
    C95 O19 . 1.479(4) ?
    C95 C96 . 1.499(7) ?
    C95 C98 . 1.514(6) ?
    C95 C97 . 1.525(5) ?
    C96 H96A . 0.98 ?
    C96 H96B . 0.98 ?
    C96 H96C . 0.98 ?
    C97 H97A . 0.98 ?
    C97 H97B . 0.98 ?
    C97 H97C . 0.98 ?
    C98 H98A . 0.98 ?
    C98 H98B . 0.98 ?
    C98 H98C . 0.98 ?
    N2 H2 . 0.88 ?
    N4 H4 . 0.88 ?
    N6 H6A . 0.88 ?
    N8 H8A . 0.88 ?
    N10 H10 . 0.88 ?
    N12 H12 . 0.88 ?
    N14 H14 . 0.88 ?
    N16 H16 . 0.88 ?
    O20 H20B . 0.89(5) ?
    O20 H20A . 0.99(6) ?

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
    C68 C69A H69A . . 109.5 ?
    C68 C69A H69B . . 109.5 ?
    H69A C69A H69B . . 109.5 ?
    C68 C69A H69C . . 109.5 ?
    H69A C69A H69C . . 109.5 ?
    H69B C69A H69C . . 109.5 ?
    C68 C70A H70A . . 109.5 ?
    C68 C70A H70B . . 109.5 ?
    H70A C70A H70B . . 109.5 ?
    C68 C70A H70C . . 109.5 ?
    H70A C70A H70C . . 109.5 ?
    H70B C70A H70C . . 109.5 ?
    C68 C69B H69D . . 109.5 ?
    C68 C69B H69E . . 109.5 ?
    H69D C69B H69E . . 109.5 ?
    C68 C69B H69F . . 109.5 ?
    H69D C69B H69F . . 109.5 ?
    H69E C69B H69F . . 109.5 ?
    C68 C70B H70D . . 109.5 ?
    C68 C70B H70E . . 109.5 ?
    H70D C70B H70E . . 109.5 ?
    C68 C70B H70F . . 109.5 ?
    H70D C70B H70F . . 109.5 ?
    H70E C70B H70F . . 109.5 ?
    C82 C84A H84A . . 109.5 ?
    C82 C84A H84B . . 109.5 ?
    H84A C84A H84B . . 109.5 ?
    C82 C84A H84C . . 109.5 ?
    H84A C84A H84C . . 109.5 ?
    H84B C84A H84C . . 109.5 ?
    C82 C84B H84D . . 109.5 ?
    C82 C84B H84E . . 109.5 ?
    H84D C84B H84E . . 109.5 ?
    C82 C84B H84F . . 109.5 ?
    H84D C84B H84F . . 109.5 ?
    H84E C84B H84F . . 109.5 ?
    C69B C68 C67 . . 125.9(8) ?
    C69A C68 C67 . . 119.0(5) ?
    C69B C68 C70B . . 115.6(11) ?
    C67 C68 C70B . . 107.2(7) ?
    C69A C68 C70A . . 113.7(4) ?
    C67 C68 C70A . . 106.5(3) ?
    C69A C68 H68A . . 105.5 ?
    C67 C68 H68A . . 105.5 ?
    C70A C68 H68A . . 105.5 ?
    C69B C68 H68B . . 101.3 ?
    C67 C68 H68B . . 101.3 ?
    C70B C68 H68B . . 101.3 ?
    C84B C82 C81 . . 127.2(7) ?
    C84A C82 C81 . . 113.0(4) ?
    C84B C82 C83 . . 122.4(7) ?
    C84A C82 C83 . . 111.9(4) ?
    C81 C82 C83 . . 107.7(3) ?
    C84A C82 H82A . . 108.0 ?
    C81 C82 H82A . . 108.0 ?
    C83 C82 H82A . . 108.0 ?
    C84B C82 H82B . . 95.4 ?
    C81 C82 H82B . . 95.4 ?
    C83 C82 H82B . . 95.4 ?
    C82 C83 H83A . . 109.5 ?
    C82 C83 H83B . . 109.5 ?
    H83A C83 H83B . . 109.5 ?
    C82 C83 H83C . . 109.5 ?
    H83A C83 H83C . . 109.5 ?
    H83B C83 H83C . . 109.5 ?
    O1 C1 H1A . . 109.5 ?
    O1 C1 H1B . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    O1 C1 H1C . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    O2 C2 O1 . . 123.2(4) ?
    O2 C2 C3 . . 124.4(3) ?
    O1 C2 C3 . . 112.4(4) ?
    N1 C3 C11 . . 124.6(4) ?
    N1 C3 C2 . . 113.8(4) ?
    C11 C3 C2 . . 121.6(3) ?
    N1 C4 C9 . . 124.4(3) ?
    N1 C4 C5 . . 116.1(3) ?
    C9 C4 C5 . . 119.5(3) ?
    C6 C5 N2 . . 125.8(3) ?
    C6 C5 C4 . . 119.1(3) ?
    N2 C5 C4 . . 115.1(3) ?
    C5 C6 C7 . . 120.4(4) ?
    C5 C6 H6 . . 119.8 ?
    C7 C6 H6 . . 119.8 ?
    C8 C7 C6 . . 121.6(4) ?
    C8 C7 H7 . . 119.2 ?
    C6 C7 H7 . . 119.2 ?
    C7 C8 C9 . . 119.6(4) ?
    C7 C8 H8 . . 120.2 ?
    C9 C8 H8 . . 120.2 ?
    C8 C9 C4 . . 119.8(3) ?
    C8 C9 C10 . . 123.3(4) ?
    C4 C9 C10 . . 116.9(4) ?
    O3 C10 C11 . . 125.8(4) ?
    O3 C10 C9 . . 115.2(4) ?
    C11 C10 C9 . . 119.0(4) ?
    C10 C11 C3 . . 118.7(4) ?
    C10 C11 H11 . . 120.6 ?
    C3 C11 H11 . . 120.6 ?
    O3 C12 C13 . . 112.2(4) ?
    O3 C12 H12A . . 109.2 ?
    C13 C12 H12A . . 109.2 ?
    O3 C12 H12B . . 109.2 ?
    C13 C12 H12B . . 109.2 ?
    H12A C12 H12B . . 107.9 ?
    C15 C13 C12 . . 110.9(5) ?
    C15 C13 C14 . . 110.5(6) ?
    C12 C13 C14 . . 108.8(5) ?
    C15 C13 H13 . . 108.9 ?
    C12 C13 H13 . . 108.9 ?
    C14 C13 H13 . . 108.9 ?
    C13 C14 H14A . . 109.5 ?
    C13 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C13 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    C13 C15 H15A . . 109.5 ?
    C13 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    C13 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    O4 C16 N2 . . 125.2(3) ?
    O4 C16 C17 . . 121.0(3) ?
    N2 C16 C17 . . 113.7(3) ?
    C18 C17 N3 . . 108.6(3) ?
    C18 C17 C16 . . 127.9(3) ?
    N3 C17 C16 . . 123.3(3) ?
    C17 C18 O5 . . 108.6(3) ?
    C17 C18 H18 . . 125.7 ?
    O5 C18 H18 . . 125.7 ?
    N3 C19 O5 . . 114.3(3) ?
    N3 C19 C20 . . 130.1(3) ?
    O5 C19 C20 . . 115.4(3) ?
    N4 C20 C19 . . 106.7(2) ?
    N4 C20 C21 . . 112.2(2) ?
    C19 C20 C21 . . 113.6(3) ?
    N4 C20 H20 . . 108.0 ?
    C19 C20 H20 . . 108.0 ?
    C21 C20 H20 . . 108.0 ?
    C20 C21 C22 . . 115.2(3) ?
    C20 C21 H21A . . 108.5 ?
    C22 C21 H21A . . 108.5 ?
    C20 C21 H21B . . 108.5 ?
    C22 C21 H21B . . 108.5 ?
    H21A C21 H21B . . 107.5 ?
    C24 C22 C21 . . 117.2(3) ?
    C24 C22 C23 . . 110.7(4) ?
    C21 C22 C23 . . 106.9(3) ?
    C24 C22 H22 . . 107.2 ?
    C21 C22 H22 . . 107.2 ?
    C23 C22 H22 . . 107.2 ?
    C22 C23 H23A . . 109.5 ?
    C22 C23 H23B . . 109.5 ?
    H23A C23 H23B . . 109.5 ?
    C22 C23 H23C . . 109.5 ?
    H23A C23 H23C . . 109.5 ?
    H23B C23 H23C . . 109.5 ?
    C22 C24 H24A . . 109.5 ?
    C22 C24 H24B . . 109.5 ?
    H24A C24 H24B . . 109.5 ?
    C22 C24 H24C . . 109.5 ?
    H24A C24 H24C . . 109.5 ?
    H24B C24 H24C . . 109.5 ?
    O6 C25 N4 . . 124.3(3) ?
    O6 C25 C26 . . 121.1(3) ?
    N4 C25 C26 . . 114.6(2) ?
    N5 C26 C34 . . 125.1(3) ?
    N5 C26 C25 . . 116.4(3) ?
    C34 C26 C25 . . 118.4(3) ?
    N5 C27 C32 . . 123.3(3) ?
    N5 C27 C28 . . 116.7(3) ?
    C32 C27 C28 . . 120.1(3) ?
    N6 C28 C29 . . 125.1(3) ?
    N6 C28 C27 . . 115.6(2) ?
    C29 C28 C27 . . 119.3(3) ?
    C28 C29 C30 . . 119.3(3) ?
    C28 C29 H29 . . 120.4 ?
    C30 C29 H29 . . 120.4 ?
    C31 C30 C29 . . 122.5(3) ?
    C31 C30 H30 . . 118.7 ?
    C29 C30 H30 . . 118.7 ?
    C30 C31 C32 . . 119.2(3) ?
    C30 C31 H31 . . 120.4 ?
    C32 C31 H31 . . 120.4 ?
    C27 C32 C31 . . 119.6(3) ?
    C27 C32 C33 . . 117.7(3) ?
    C31 C32 C33 . . 122.7(3) ?
    O7 C33 C34 . . 125.7(3) ?
    O7 C33 C32 . . 115.7(3) ?
    C34 C33 C32 . . 118.7(3) ?
    C33 C34 C26 . . 118.4(3) ?
    C33 C34 H34 . . 120.8 ?
    C26 C34 H34 . . 120.8 ?
    O7 C35 C36 . . 108.2(3) ?
    O7 C35 H35A . . 110.1 ?
    C36 C35 H35A . . 110.1 ?
    O7 C35 H35B . . 110.1 ?
    C36 C35 H35B . . 110.1 ?
    H35A C35 H35B . . 108.4 ?
    C35 C36 C37 . . 108.7(4) ?
    C35 C36 C38 . . 111.3(3) ?
    C37 C36 C38 . . 111.9(4) ?
    C35 C36 H36 . . 108.3 ?
    C37 C36 H36 . . 108.3 ?
    C38 C36 H36 . . 108.3 ?
    C36 C37 H37A . . 109.5 ?
    C36 C37 H37B . . 109.5 ?
    H37A C37 H37B . . 109.5 ?
    C36 C37 H37C . . 109.5 ?
    H37A C37 H37C . . 109.5 ?
    H37B C37 H37C . . 109.5 ?
    C36 C38 H38A . . 109.5 ?
    C36 C38 H38B . . 109.5 ?
    H38A C38 H38B . . 109.5 ?
    C36 C38 H38C . . 109.5 ?
    H38A C38 H38C . . 109.5 ?
    H38B C38 H38C . . 109.5 ?
    O8 C39 N6 . . 124.4(3) ?
    O8 C39 C40 . . 121.4(3) ?
    N6 C39 C40 . . 114.2(2) ?
    C41 C40 N7 . . 109.1(3) ?
    C41 C40 C39 . . 128.4(3) ?
    N7 C40 C39 . . 122.4(2) ?
    C40 C41 O9 . . 108.3(2) ?
    C40 C41 H41 . . 125.8 ?
    O9 C41 H41 . . 125.8 ?
    N7 C42 O9 . . 113.9(2) ?
    N7 C42 C43 . . 129.0(3) ?
    O9 C42 C43 . . 116.8(2) ?
    N8 C43 C42 . . 110.9(2) ?
    N8 C43 C44 . . 112.2(2) ?
    C42 C43 C44 . . 112.5(2) ?
    N8 C43 H43 . . 107.0 ?
    C42 C43 H43 . . 107.0 ?
    C44 C43 H43 . . 107.0 ?
    C43 C44 C45 . . 116.0(3) ?
    C43 C44 H44A . . 108.3 ?
    C45 C44 H44A . . 108.3 ?
    C43 C44 H44B . . 108.3 ?
    C45 C44 H44B . . 108.3 ?
    H44A C44 H44B . . 107.4 ?
    C46 C45 C47 . . 111.6(4) ?
    C46 C45 C44 . . 113.7(3) ?
    C47 C45 C44 . . 110.9(3) ?
    C46 C45 H45 . . 106.7 ?
    C47 C45 H45 . . 106.7 ?
    C44 C45 H45 . . 106.7 ?
    C45 C46 H46A . . 109.5 ?
    C45 C46 H46B . . 109.5 ?
    H46A C46 H46B . . 109.5 ?
    C45 C46 H46C . . 109.5 ?
    H46A C46 H46C . . 109.5 ?
    H46B C46 H46C . . 109.5 ?
    C45 C47 H47A . . 109.5 ?
    C45 C47 H47B . . 109.5 ?
    H47A C47 H47B . . 109.5 ?
    C45 C47 H47C . . 109.5 ?
    H47A C47 H47C . . 109.5 ?
    H47B C47 H47C . . 109.5 ?
    O10 C48 N8 . . 123.6(3) ?
    O10 C48 C49 . . 120.4(3) ?
    N8 C48 C49 . . 115.9(2) ?
    N9 C49 C57 . . 125.0(3) ?
    N9 C49 C48 . . 118.3(3) ?
    C57 C49 C48 . . 116.7(3) ?
    N9 C50 C55 . . 122.9(3) ?
    N9 C50 C51 . . 117.4(3) ?
    C55 C50 C51 . . 119.6(3) ?
    C52 C51 N10 . . 124.7(3) ?
    C52 C51 C50 . . 119.7(3) ?
    N10 C51 C50 . . 115.6(3) ?
    C51 C52 C53 . . 119.6(3) ?
    C51 C52 H52 . . 120.2 ?
    C53 C52 H52 . . 120.2 ?
    C54 C53 C52 . . 122.4(3) ?
    C54 C53 H53 . . 118.8 ?
    C52 C53 H53 . . 118.8 ?
    C53 C54 C55 . . 119.7(3) ?
    C53 C54 H54 . . 120.2 ?
    C55 C54 H54 . . 120.2 ?
    C50 C55 C56 . . 117.3(3) ?
    C50 C55 C54 . . 119.0(3) ?
    C56 C55 C54 . . 123.6(3) ?
    O11 C56 C57 . . 125.1(3) ?
    O11 C56 C55 . . 115.8(3) ?
    C57 C56 C55 . . 119.1(3) ?
    C56 C57 C49 . . 118.5(3) ?
    C56 C57 H57 . . 120.7 ?
    C49 C57 H57 . . 120.7 ?
    O11 C58 C59 . . 114.4(3) ?
    O11 C58 H58A . . 108.7 ?
    C59 C58 H58A . . 108.7 ?
    O11 C58 H58B . . 108.7 ?
    C59 C58 H58B . . 108.7 ?
    H58A C58 H58B . . 107.6 ?
    C60 C59 C58 . . 109.3(5) ?
    C60 C59 C61 . . 113.1(6) ?
    C58 C59 C61 . . 108.7(4) ?
    C60 C59 H59 . . 108.5 ?
    C58 C59 H59 . . 108.5 ?
    C61 C59 H59 . . 108.5 ?
    C59 C60 H60A . . 109.5 ?
    C59 C60 H60B . . 109.5 ?
    H60A C60 H60B . . 109.5 ?
    C59 C60 H60C . . 109.5 ?
    H60A C60 H60C . . 109.5 ?
    H60B C60 H60C . . 109.5 ?
    C59 C61 H61A . . 109.5 ?
    C59 C61 H61B . . 109.5 ?
    H61A C61 H61B . . 109.5 ?
    C59 C61 H61C . . 109.5 ?
    H61A C61 H61C . . 109.5 ?
    H61B C61 H61C . . 109.5 ?
    O12 C62 N10 . . 125.9(3) ?
    O12 C62 C63 . . 121.5(3) ?
    N10 C62 C63 . . 112.6(3) ?
    C64 C63 N11 . . 109.1(3) ?
    C64 C63 C62 . . 128.6(3) ?
    N11 C63 C62 . . 122.3(3) ?
    C63 C64 O13 . . 108.1(3) ?
    C63 C64 H64 . . 126.0 ?
    O13 C64 H64 . . 126.0 ?
    N11 C65 O13 . . 114.5(3) ?
    N11 C65 C66 . . 125.8(3) ?
    O13 C65 C66 . . 119.4(3) ?
    N12 C66 C65 . . 113.8(2) ?
    N12 C66 C67 . . 111.1(2) ?
    C65 C66 C67 . . 110.8(2) ?
    N12 C66 H66 . . 106.9 ?
    C65 C66 H66 . . 106.9 ?
    C67 C66 H66 . . 106.9 ?
    C68 C67 C66 . . 116.5(3) ?
    C68 C67 H67A . . 108.2 ?
    C66 C67 H67A . . 108.2 ?
    C68 C67 H67B . . 108.2 ?
    C66 C67 H67B . . 108.2 ?
    H67A C67 H67B . . 107.3 ?
    O14 C71 N12 . . 123.1(3) ?
    O14 C71 C72 . . 122.2(3) ?
    N12 C71 C72 . . 114.7(2) ?
    N13 C72 C80 . . 125.1(3) ?
    N13 C72 C71 . . 117.5(2) ?
    C80 C72 C71 . . 117.4(2) ?
    N13 C73 C78 . . 123.7(2) ?
    N13 C73 C74 . . 118.5(2) ?
    C78 C73 C74 . . 117.8(3) ?
    C75 C74 N14 . . 124.1(3) ?
    C75 C74 C73 . . 119.7(3) ?
    N14 C74 C73 . . 116.1(3) ?
    C74 C75 C76 . . 121.1(3) ?
    C74 C75 H75 . . 119.5 ?
    C76 C75 H75 . . 119.5 ?
    C77 C76 C75 . . 120.8(3) ?
    C77 C76 H76 . . 119.6 ?
    C75 C76 H76 . . 119.6 ?
    C76 C77 C78 . . 119.6(3) ?
    C76 C77 H77 . . 120.2 ?
    C78 C77 H77 . . 120.2 ?
    C77 C78 C73 . . 120.9(3) ?
    C77 C78 C79 . . 122.7(3) ?
    C73 C78 C79 . . 116.4(3) ?
    O15 C79 C80 . . 124.8(3) ?
    O15 C79 C78 . . 115.1(3) ?
    C80 C79 C78 . . 120.1(3) ?
    C79 C80 C72 . . 118.0(3) ?
    C79 C80 H80 . . 121.0 ?
    C72 C80 H80 . . 121.0 ?
    O15 C81 C82 . . 108.9(3) ?
    O15 C81 H81A . . 109.9 ?
    C82 C81 H81A . . 109.9 ?
    O15 C81 H81B . . 109.9 ?
    C82 C81 H81B . . 109.9 ?
    H81A C81 H81B . . 108.3 ?
    O16 C85 N14 . . 125.0(3) ?
    O16 C85 C86 . . 120.3(3) ?
    N14 C85 C86 . . 114.7(2) ?
    C87 C86 N15 . . 109.1(3) ?
    C87 C86 C85 . . 126.2(3) ?
    N15 C86 C85 . . 124.6(2) ?
    C86 C87 O17 . . 108.0(3) ?
    C86 C87 H87 . . 126.0 ?
    O17 C87 H87 . . 126.0 ?
    N15 C88 O17 . . 113.7(3) ?
    N15 C88 C89 . . 130.1(3) ?
    O17 C88 C89 . . 115.7(2) ?
    N16 C89 C88 . . 111.4(2) ?
    N16 C89 C90 . . 112.8(2) ?
    C88 C89 C90 . . 108.1(3) ?
    N16 C89 H89 . . 108.1 ?
    C88 C89 H89 . . 108.1 ?
    C90 C89 H89 . . 108.1 ?
    C91 C90 C89 . . 115.4(3) ?
    C91 C90 H90A . . 108.4 ?
    C89 C90 H90A . . 108.4 ?
    C91 C90 H90B . . 108.4 ?
    C89 C90 H90B . . 108.4 ?
    H90A C90 H90B . . 107.5 ?
    C93 C91 C92 . . 109.0(3) ?
    C93 C91 C90 . . 109.7(3) ?
    C92 C91 C90 . . 112.0(3) ?
    C93 C91 H91 . . 108.7 ?
    C92 C91 H91 . . 108.7 ?
    C90 C91 H91 . . 108.7 ?
    C91 C92 H92A . . 109.5 ?
    C91 C92 H92B . . 109.5 ?
    H92A C92 H92B . . 109.5 ?
    C91 C92 H92C . . 109.5 ?
    H92A C92 H92C . . 109.5 ?
    H92B C92 H92C . . 109.5 ?
    C91 C93 H93A . . 109.5 ?
    C91 C93 H93B . . 109.5 ?
    H93A C93 H93B . . 109.5 ?
    C91 C93 H93C . . 109.5 ?
    H93A C93 H93C . . 109.5 ?
    H93B C93 H93C . . 109.5 ?
    O18 C94 N16 . . 124.0(3) ?
    O18 C94 O19 . . 124.5(3) ?
    N16 C94 O19 . . 111.5(3) ?
    O19 C95 C96 . . 110.5(3) ?
    O19 C95 C98 . . 109.6(3) ?
    C96 C95 C98 . . 113.4(4) ?
    O19 C95 C97 . . 102.0(3) ?
    C96 C95 C97 . . 110.0(4) ?
    C98 C95 C97 . . 110.8(4) ?
    C95 C96 H96A . . 109.5 ?
    C95 C96 H96B . . 109.5 ?
    H96A C96 H96B . . 109.5 ?
    C95 C96 H96C . . 109.5 ?
    H96A C96 H96C . . 109.5 ?
    H96B C96 H96C . . 109.5 ?
    C95 C97 H97A . . 109.5 ?
    C95 C97 H97B . . 109.5 ?
    H97A C97 H97B . . 109.5 ?
    C95 C97 H97C . . 109.5 ?
    H97A C97 H97C . . 109.5 ?
    H97B C97 H97C . . 109.5 ?
    C95 C98 H98A . . 109.5 ?
    C95 C98 H98B . . 109.5 ?
    H98A C98 H98B . . 109.5 ?
    C95 C98 H98C . . 109.5 ?
    H98A C98 H98C . . 109.5 ?
    H98B C98 H98C . . 109.5 ?
    C3 N1 C4 . . 116.4(3) ?
    C16 N2 C5 . . 128.5(3) ?
    C16 N2 H2 . . 115.8 ?
    C5 N2 H2 . . 115.8 ?
    C19 N3 C17 . . 104.2(3) ?
    C25 N4 C20 . . 121.8(2) ?
    C25 N4 H4 . . 119.1 ?
    C20 N4 H4 . . 119.1 ?
    C26 N5 C27 . . 116.6(2) ?
    C39 N6 C28 . . 129.2(2) ?
    C39 N6 H6A . . 115.4 ?
    C28 N6 H6A . . 115.4 ?
    C42 N7 C40 . . 104.4(2) ?
    C48 N8 C43 . . 118.3(2) ?
    C48 N8 H8A . . 120.9 ?
    C43 N8 H8A . . 120.9 ?
    C49 N9 C50 . . 117.1(3) ?
    C62 N10 C51 . . 128.5(3) ?
    C62 N10 H10 . . 115.7 ?
    C51 N10 H10 . . 115.7 ?
    C65 N11 C63 . . 104.5(2) ?
    C71 N12 C66 . . 122.0(2) ?
    C71 N12 H12 . . 119.0 ?
    C66 N12 H12 . . 119.0 ?
    C72 N13 C73 . . 116.7(2) ?
    C85 N14 C74 . . 126.4(2) ?
    C85 N14 H14 . . 116.8 ?
    C74 N14 H14 . . 116.8 ?
    C88 N15 C86 . . 104.3(2) ?
    C94 N16 C89 . . 126.6(3) ?
    C94 N16 H16 . . 116.7 ?
    C89 N16 H16 . . 116.7 ?
    C2 O1 C1 . . 113.9(4) ?
    C10 O3 C12 . . 119.8(4) ?
    C19 O5 C18 . . 104.3(2) ?
    C33 O7 C35 . . 118.8(3) ?
    C41 O9 C42 . . 104.2(2) ?
    C56 O11 C58 . . 118.1(3) ?
    C65 O13 C64 . . 103.8(2) ?
    C79 O15 C81 . . 116.9(2) ?
    C87 O17 C88 . . 104.9(2) ?
    C94 O19 C95 . . 121.2(2) ?
    H20B O20 H20A . . 110.(5) ?



