
data_u140906kdo1_sqd2
_chemical_name_systematic               ?
_chemical_name_common                   ?
_chemical_formula_moiety                'C80 H92 N12 O15, 0.5(O)'
_chemical_formula_sum                   'C80 H92 N12 O15.50'
_chemical_formula_iupac                 ?
_chemical_formula_weight                1469.65

_chemical_melting_point                 ?

_space_group_crystal_system             monoclinic
_space_group_name_H-M_alt               'P 1 21/c 1'
_space_group_name_Hall                  '-P 2ybc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'

_cell_length_a                          19.4313(6)
_cell_length_b                          25.2189(8)
_cell_length_c                          34.9114(9)
_cell_angle_alpha                       90
_cell_angle_beta                        103.7124(19)
_cell_angle_gamma                       90
_cell_volume                            16620.2(9)
_cell_formula_units_Z                   8
_cell_measurement_reflns_used           9932
_cell_measurement_theta_min             2.61
_cell_measurement_theta_max             68.09
_cell_measurement_temperature           150

_exptl_crystal_description              plate
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.200
_exptl_crystal_size_mid                 0.200
_exptl_crystal_size_min                 0.030
_exptl_crystal_density_diffrn           1.175
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    6240

_exptl_absorpt_coefficient_mu           0.676
_exptl_absorpt_correction_type          empirical
_exptl_absorpt_process_details          'SADABS (Sheldrick 1996)'
_exptl_absorpt_correction_T_min         0.88
_exptl_absorpt_correction_T_max         0.98

_exptl_special_details                  'SADABS (Sheldrick 1996)' 

_diffrn_ambient_temperature             150

_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                   119233
_diffrn_reflns_av_R_equivalents         0.0469
_diffrn_reflns_av_unetI/netI            0.0578
_diffrn_reflns_theta_min                2.183
_diffrn_reflns_theta_max                68.345
_diffrn_reflns_theta_full               67.679
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full    0.997
_diffrn_reflns_limit_h_min              -23
_diffrn_reflns_limit_h_max              23
_diffrn_reflns_limit_k_min              -30
_diffrn_reflns_limit_k_max              26
_diffrn_reflns_limit_l_min              -42
_diffrn_reflns_limit_l_max              40

_refine_special_details                 
;
;

_reflns_number_total                    30336
_reflns_number_gt                       16904
_reflns_threshold_expression            'I > 2σ(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.1272
_refine_ls_R_factor_gt                  0.0778
_refine_ls_wR_factor_gt                 0.2290
_refine_ls_wR_factor_ref                0.2599
_refine_ls_goodness_of_fit_ref          1.053
_refine_ls_restrained_S_all             1.055
_refine_ls_number_reflns                30336
_refine_ls_number_parameters            2308
_refine_ls_number_restraints            167
_refine_ls_hydrogen_treatment           constr
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.1450P)²+0.2766P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            ?
_atom_sites_solution_secondary          ?

_refine_ls_shift/su_max                 0.004
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.691
_refine_diff_density_min                -0.392
_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 C34 0.0310(10) 0.8927(5) 0.1169(4) 0.070(3) Uani d . P D 0.545(4) A 1
    H H34 0.028 0.9007 0.0885 0.084 Uiso calc U P R 0.545(4) A 1
    C C35 0.0675(4) 0.9382(2) 0.14323(19) 0.0758(19) Uani d . P D 0.545(4) A 1
    H H35A 0.0536 0.9363 0.1687 0.091 Uiso calc U P R 0.545(4) A 1
    H H35B 0.1193 0.9328 0.1487 0.091 Uiso calc U P R 0.545(4) A 1
    C C36 0.0508(7) 0.9940(4) 0.1263(4) 0.098(3) Uani d . P D 0.545(4) A 1
    H H36 0.0006 1.0016 0.1269 0.117 Uiso calc U P R 0.545(4) A 1
    C C37 0.0960(7) 1.0341(4) 0.1530(4) 0.118(4) Uani d . P D 0.545(4) A 1
    H H37A 0.0881 1.0309 0.1796 0.177 Uiso calc U P R 0.545(4) A 1
    H H37B 0.0831 1.0699 0.1429 0.177 Uiso calc U P R 0.545(4) A 1
    H H37C 0.146 1.0275 0.1539 0.177 Uiso calc U P R 0.545(4) A 1
    C C38 0.0554(8) 1.0004(5) 0.0824(4) 0.129(5) Uani d . P D 0.545(4) A 1
    H H38A 0.1036 0.9923 0.0802 0.194 Uiso calc U P R 0.545(4) A 1
    H H38B 0.0434 1.0369 0.0738 0.194 Uiso calc U P R 0.545(4) A 1
    H H38C 0.022 0.9759 0.0658 0.194 Uiso calc U P R 0.545(4) A 1
    C C49 0.3720(10) 0.7603(9) 0.1261(9) 0.188(9) Uani d U P . 0.545(4) A 1
    H H49A 0.367 0.7877 0.1456 0.226 Uiso calc U P R 0.545(4) A 1
    H H49B 0.3554 0.7751 0.0992 0.226 Uiso calc U P R 0.545(4) A 1
    C C50 0.4491(8) 0.7405(8) 0.1333(8) 0.213(7) Uani d U P . 0.545(4) A 1
    H H50 0.4812 0.7712 0.1324 0.255 Uiso calc U P R 0.545(4) A 1
    C C51 0.4798(10) 0.7080(16) 0.1612(10) 0.265(13) Uani d U P . 0.545(4) A 1
    H H51A 0.5287 0.7017 0.1594 0.397 Uiso calc U P R 0.545(4) A 1
    H H51B 0.4798 0.7235 0.1869 0.397 Uiso calc U P R 0.545(4) A 1
    H H51C 0.454 0.6743 0.1581 0.397 Uiso calc U P R 0.545(4) A 1
    C C52 0.4573(9) 0.6982(11) 0.1014(8) 0.284(12) Uani d U P . 0.545(4) A 1
    H H52A 0.467 0.6633 0.1138 0.426 Uiso calc U P R 0.545(4) A 1
    H H52B 0.4966 0.7084 0.0898 0.426 Uiso calc U P R 0.545(4) A 1
    H H52C 0.4134 0.6966 0.0807 0.426 Uiso calc U P R 0.545(4) A 1
    C C71 0.2622(5) 0.8488(3) 0.2331(2) 0.070(3) Uani d U P D 0.545(4) A 1
    H H71 0.2987 0.863 0.256 0.083 Uiso calc U P R 0.545(4) A 1
    C C72 0.2713(6) 0.7895(5) 0.2324(3) 0.131(4) Uani d U P D 0.545(4) A 1
    H H72A 0.2343 0.7758 0.21 0.157 Uiso calc U P R 0.545(4) A 1
    H H72B 0.3175 0.7826 0.226 0.157 Uiso calc U P R 0.545(4) A 1
    C C73 0.2691(12) 0.7584(8) 0.2651(6) 0.205(11) Uani d U P D 0.545(4) A 1
    H H73 0.2292 0.7716 0.2761 0.246 Uiso calc U P R 0.545(4) A 1
    C C74 0.3454(11) 0.7721(9) 0.2982(6) 0.300(16) Uani d U P D 0.545(4) A 1
    H H74A 0.3477 0.7515 0.3223 0.45 Uiso calc U P R 0.545(4) A 1
    H H74B 0.3855 0.7626 0.287 0.45 Uiso calc U P R 0.545(4) A 1
    H H74C 0.3473 0.81 0.3045 0.45 Uiso calc U P R 0.545(4) A 1
    C C75 0.2683(11) 0.6963(8) 0.2665(6) 0.233(12) Uani d U P D 0.545(4) A 1
    H H75A 0.3137 0.6826 0.2632 0.35 Uiso calc U P R 0.545(4) A 1
    H H75B 0.23 0.6829 0.2451 0.35 Uiso calc U P R 0.545(4) A 1
    H H75C 0.2607 0.6846 0.2919 0.35 Uiso calc U P R 0.545(4) A 1
    N N12 0.2774(6) 0.8722(5) 0.1955(2) 0.153(5) Uani d . P D 0.545(4) A 1
    H H12 0.2439 0.8736 0.1736 0.184 Uiso calc U P R 0.545(4) A 1
    O O14 0.3768(5) 0.9087(4) 0.2208(2) 0.136(3) Uani d . P . 0.545(4) A 1
    O O15 0.3311(5) 0.9124(6) 0.1540(2) 0.194(6) Uani d . P . 0.545(4) A 1
    O O8 0.1625(3) 0.8673(2) 0.10424(16) 0.0867(16) Uani d . P . 0.545(4) A 1
    C C34B 0.0458(14) 0.8930(7) 0.1308(5) 0.081(5) Uani d . P D 0.455(4) A 2
    H H34B 0.0659 0.9103 0.1568 0.097 Uiso calc U P R 0.455(4) A 2
    C C35B 0.0539(6) 0.9279(3) 0.0967(2) 0.085(3) Uani d . P D 0.455(4) A 2
    H H35C 0.0256 0.9119 0.072 0.102 Uiso calc U P R 0.455(4) A 2
    H H35D 0.1042 0.9265 0.0953 0.102 Uiso calc U P R 0.455(4) A 2
    C C36B 0.0327(9) 0.9864(4) 0.0972(5) 0.113(5) Uani d . P D 0.455(4) A 2
    H H36B -0.0178 0.989 0.0991 0.135 Uiso calc U P R 0.455(4) A 2
    C C37B 0.0790(13) 1.0162(6) 0.1307(5) 0.200(13) Uani d . P D 0.455(4) A 2
    H H37D 0.0636 1.0533 0.1299 0.3 Uiso calc U P R 0.455(4) A 2
    H H37E 0.0755 1.0002 0.1557 0.3 Uiso calc U P R 0.455(4) A 2
    H H37F 0.1282 1.0147 0.1284 0.3 Uiso calc U P R 0.455(4) A 2
    C C38B 0.0410(9) 1.0135(5) 0.0576(5) 0.135(6) Uani d . P D 0.455(4) A 2
    H H38D 0.0299 1.0514 0.0582 0.202 Uiso calc U P R 0.455(4) A 2
    H H38E 0.0085 0.9967 0.0351 0.202 Uiso calc U P R 0.455(4) A 2
    H H38F 0.0898 1.0092 0.055 0.202 Uiso calc U P R 0.455(4) A 2
    C C49B 0.3949(10) 0.7444(9) 0.1351(6) 0.127(6) Uani d U P . 0.455(4) A 2
    H H49C 0.3812 0.7822 0.1318 0.152 Uiso calc U P R 0.455(4) A 2
    H H49D 0.4198 0.7349 0.1144 0.152 Uiso calc U P R 0.455(4) A 2
    C C50B 0.4503(14) 0.7349(11) 0.1807(10) 0.198(9) Uani d U P . 0.455(4) A 2
    H H50B 0.423 0.7531 0.1978 0.238 Uiso calc U P R 0.455(4) A 2
    C C51B 0.5112(16) 0.7660(14) 0.1876(10) 0.287(16) Uani d U P . 0.455(4) A
     2
    H H51D 0.5001 0.8003 0.1744 0.43 Uiso calc U P R 0.455(4) A 2
    H H51E 0.5287 0.7716 0.216 0.43 Uiso calc U P R 0.455(4) A 2
    H H51F 0.5476 0.748 0.1772 0.43 Uiso calc U P R 0.455(4) A 2
    C C52B 0.4587(17) 0.6844(16) 0.1980(14) 0.35(2) Uani d U P . 0.455(4) A 2
    H H52D 0.4133 0.6656 0.1915 0.519 Uiso calc U P R 0.455(4) A 2
    H H52E 0.4939 0.6644 0.1879 0.519 Uiso calc U P R 0.455(4) A 2
    H H52F 0.475 0.688 0.2267 0.519 Uiso calc U P R 0.455(4) A 2
    C C71B 0.2762(13) 0.8331(7) 0.2256(6) 0.192(11) Uani d U P D 0.455(4) A 2
    H H71B 0.2736 0.8076 0.2034 0.231 Uiso calc U P R 0.455(4) A 2
    C C72B 0.3003(8) 0.8168(5) 0.2704(3) 0.128(5) Uani d U P D 0.455(4) A 2
    H H72C 0.3526 0.8183 0.2791 0.153 Uiso calc U P R 0.455(4) A 2
    H H72D 0.2803 0.8419 0.2866 0.153 Uiso calc U P R 0.455(4) A 2
    C C73B 0.2766(6) 0.7645(5) 0.2756(4) 0.089(4) Uani d U P D 0.455(4) A 2
    H H73B 0.2243 0.7619 0.2725 0.107 Uiso calc U P R 0.455(4) A 2
    C C74B 0.3238(14) 0.7487(6) 0.3207(4) 0.216(11) Uani d U P D 0.455(4) A 2
    H H74D 0.3121 0.7732 0.3401 0.325 Uiso calc U P R 0.455(4) A 2
    H H74E 0.3744 0.7512 0.3216 0.325 Uiso calc U P R 0.455(4) A 2
    H H74F 0.3123 0.7123 0.3271 0.325 Uiso calc U P R 0.455(4) A 2
    C C75B 0.3069(10) 0.7220(5) 0.2515(4) 0.164(9) Uani d U P D 0.455(4) A 2
    H H75D 0.3032 0.6868 0.2629 0.247 Uiso calc U P R 0.455(4) A 2
    H H75E 0.3567 0.7299 0.2526 0.247 Uiso calc U P R 0.455(4) A 2
    H H75F 0.2797 0.7225 0.224 0.247 Uiso calc U P R 0.455(4) A 2
    N N12B 0.3074(5) 0.8903(4) 0.2259(2) 0.101(3) Uani d . P D 0.455(4) A 2
    H H12G 0.305 0.9167 0.242 0.122 Uiso calc U P R 0.455(4) A 2
    O O14B 0.3634(5) 0.8446(4) 0.1876(3) 0.141(4) Uani d . P . 0.455(4) A 2
    O O15B 0.3658(6) 0.9347(4) 0.1902(4) 0.140(4) Uani d . P . 0.455(4) A 2
    O O8B 0.1890(4) 0.8744(2) 0.1453(2) 0.097(2) Uani d . P . 0.455(4) A 2
    C C114 0.2532(5) 0.4178(4) 0.0798(2) 0.058(2) Uani d . P D 0.575(5) B 3
    H H114 0.2438 0.4232 0.0506 0.069 Uiso calc U P R 0.575(5) B 3
    C C115 0.3136(3) 0.4529(2) 0.10050(19) 0.0670(17) Uani d . P D 0.575(5) B
     3
    H H11A 0.358 0.4386 0.0954 0.08 Uiso calc U P R 0.575(5) B 3
    H H11B 0.3175 0.4504 0.1292 0.08 Uiso calc U P R 0.575(5) B 3
    C C116 0.3085(10) 0.5116(5) 0.0891(5) 0.085(5) Uani d . P D 0.575(5) B 3
    H H116 0.2665 0.5267 0.0971 0.102 Uiso calc U P R 0.575(5) B 3
    C C117 0.3730(7) 0.5404(5) 0.1118(5) 0.102(4) Uani d . P D 0.575(5) B 3
    H H11C 0.3712 0.5774 0.103 0.152 Uiso calc U P R 0.575(5) B 3
    H H11D 0.4156 0.5234 0.1072 0.152 Uiso calc U P R 0.575(5) B 3
    H H11E 0.3741 0.5393 0.14 0.152 Uiso calc U P R 0.575(5) B 3
    C C118 0.2969(6) 0.5198(5) 0.0444(3) 0.109(3) Uani d . P D 0.575(5) B 3
    H H11F 0.2534 0.5016 0.0307 0.163 Uiso calc U P R 0.575(5) B 3
    H H11G 0.3373 0.5051 0.0355 0.163 Uiso calc U P R 0.575(5) B 3
    H H11H 0.2927 0.5577 0.0383 0.163 Uiso calc U P R 0.575(5) B 3
    C C151 0.3706(9) 0.3359(6) -0.0259(3) 0.075(3) Uani d . P . 0.575(5) B 3
    H H151 0.3693 0.3183 -0.0517 0.09 Uiso calc U P R 0.575(5) B 3
    C C152 0.4021(9) 0.3917(7) -0.0251(3) 0.095(4) Uani d . P . 0.575(5) B 3
    H H52G 0.3961 0.4099 -0.001 0.114 Uiso calc U P R 0.575(5) B 3
    H H52H 0.3742 0.4117 -0.048 0.114 Uiso calc U P R 0.575(5) B 3
    C C153 0.4867(15) 0.3950(7) -0.0262(7) 0.184(9) Uani d . P D 0.575(5) B 3
    H H153 0.516 0.3726 -0.0047 0.221 Uiso calc U P R 0.575(5) B 3
    C C154 0.5110(11) 0.4526(9) -0.0212(7) 0.271(15) Uani d . P D 0.575(5) B 3
    H H54A 0.5067 0.4656 0.0046 0.406 Uiso calc U P R 0.575(5) B 3
    H H54B 0.5605 0.455 -0.0229 0.406 Uiso calc U P R 0.575(5) B 3
    H H54C 0.4813 0.4742 -0.0421 0.406 Uiso calc U P R 0.575(5) B 3
    C C155 0.4934(7) 0.3757(8) -0.0653(4) 0.182(7) Uani d . P D 0.575(5) B 3
    H H15F 0.475 0.3394 -0.0694 0.273 Uiso calc U P R 0.575(5) B 3
    H H15G 0.5434 0.376 -0.0662 0.273 Uiso calc U P R 0.575(5) B 3
    H H15H 0.4663 0.3989 -0.0859 0.273 Uiso calc U P R 0.575(5) B 3
    N N24 0.4149(4) 0.3060(3) 0.00616(18) 0.091(2) Uani d . P . 0.575(5) B 3
    H H24A 0.4183 0.3193 0.0298 0.11 Uiso calc U P R 0.575(5) B 3
    C C156 0.4558(18) 0.2557(7) 0.0051(11) 0.163(18) Uani d . P . 0.575(5) B 3
    O O29 0.4818(7) 0.2367(5) 0.0311(3) 0.117(3) Uani d . P . 0.575(5) B 3
    O O30 0.4367(5) 0.2446(4) -0.0321(3) 0.092(3) Uani d . P . 0.575(5) B 3
    C C157 0.4653(8) 0.1913(6) -0.0421(3) 0.102(4) Uani d . P D 0.575(5) B 3
    C C158 0.5435(5) 0.1877(7) -0.0303(3) 0.122(5) Uani d . P D 0.575(5) B 3
    H H15I 0.5597 0.1941 -0.0019 0.183 Uiso calc U P R 0.575(5) B 3
    H H15J 0.5642 0.2143 -0.0447 0.183 Uiso calc U P R 0.575(5) B 3
    H H15K 0.5584 0.1522 -0.0365 0.183 Uiso calc U P R 0.575(5) B 3
    C C159 0.4288(9) 0.1463(9) -0.0242(7) 0.135(6) Uani d . P D 0.575(5) B 3
    H H15L 0.4486 0.1121 -0.0294 0.202 Uiso calc U P R 0.575(5) B 3
    H H15M 0.3778 0.1468 -0.0361 0.202 Uiso calc U P R 0.575(5) B 3
    H H15N 0.4368 0.1515 0.0043 0.202 Uiso calc U P R 0.575(5) B 3
    C C160 0.4417(6) 0.1902(5) -0.0871(3) 0.123(3) Uani d . P D 0.575(5) B 3
    H H60A 0.4626 0.1593 -0.0971 0.184 Uiso calc U P R 0.575(5) B 3
    H H60B 0.4575 0.2227 -0.0978 0.184 Uiso calc U P R 0.575(5) B 3
    H H60C 0.3899 0.1879 -0.0951 0.184 Uiso calc U P R 0.575(5) B 3
    C C14B 0.2522(8) 0.4251(4) 0.0956(3) 0.057(3) Uani d . P D 0.425(5) B 4
    H H14I 0.282 0.435 0.1221 0.068 Uiso calc U P R 0.425(5) B 4
    C C15B 0.2714(4) 0.4608(3) 0.0643(2) 0.062(2) Uani d . P D 0.425(5) B 4
    H H15O 0.2297 0.4641 0.0418 0.075 Uiso calc U P R 0.425(5) B 4
    H H15P 0.3099 0.4438 0.0545 0.075 Uiso calc U P R 0.425(5) B 4
    C C16B 0.2955(12) 0.5169(6) 0.0798(5) 0.066(4) Uani d . P D 0.425(5) B 4
    H H16B 0.2609 0.5317 0.0941 0.079 Uiso calc U P R 0.425(5) B 4
    C C17B 0.3685(12) 0.5157(7) 0.1072(5) 0.107(6) Uani d . P D 0.425(5) B 4
    H H17A 0.3846 0.5521 0.114 0.16 Uiso calc U P R 0.425(5) B 4
    H H17B 0.4015 0.4979 0.0942 0.16 Uiso calc U P R 0.425(5) B 4
    H H17C 0.3666 0.4964 0.1313 0.16 Uiso calc U P R 0.425(5) B 4
    C C18B 0.2980(8) 0.5528(6) 0.0444(5) 0.108(5) Uani d . P D 0.425(5) B 4
    H H18A 0.3142 0.5883 0.054 0.163 Uiso calc U P R 0.425(5) B 4
    H H18B 0.2505 0.5554 0.027 0.163 Uiso calc U P R 0.425(5) B 4
    H H18C 0.3307 0.5378 0.0299 0.163 Uiso calc U P R 0.425(5) B 4
    C C51C 0.3786(15) 0.3363(13) -0.0116(5) 0.106(8) Uani d . P . 0.425(5) B 4
    H H51G 0.401 0.3297 0.0169 0.128 Uiso calc U P R 0.425(5) B 4
    C C52C 0.4012(10) 0.3877(15) -0.0243(8) 0.162(10) Uani d U P . 0.425(5) B
     4
    H H52I 0.3898 0.4162 -0.0073 0.195 Uiso calc U P R 0.425(5) B 4
    H H52J 0.375 0.395 -0.0518 0.195 Uiso calc U P R 0.425(5) B 4
    C C53C 0.4792(7) 0.3879(11) -0.0220(9) 0.182(9) Uani d U P D 0.425(5) B 4
    H H53C 0.4916 0.3556 -0.0356 0.219 Uiso calc U P R 0.425(5) B 4
    C C54C 0.4875(13) 0.4369(12) -0.0462(9) 0.240(11) Uani d U P D 0.425(5) B
     4
    H H54D 0.4585 0.4328 -0.0731 0.36 Uiso calc U P R 0.425(5) B 4
    H H54E 0.4719 0.4684 -0.0341 0.36 Uiso calc U P R 0.425(5) B 4
    H H54F 0.5373 0.441 -0.0469 0.36 Uiso calc U P R 0.425(5) B 4
    C C55C 0.5193(8) 0.3871(10) 0.0196(7) 0.230(10) Uani d U P D 0.425(5) B 4
    H H55A 0.5692 0.3793 0.0209 0.346 Uiso calc U P R 0.425(5) B 4
    H H55B 0.4997 0.3597 0.0339 0.346 Uiso calc U P R 0.425(5) B 4
    H H55C 0.5155 0.4217 0.0316 0.346 Uiso calc U P R 0.425(5) B 4
    N N24B 0.3855(4) 0.2888(6) -0.0357(3) 0.115(4) Uani d . P . 0.425(5) B 4
    H H24B 0.3682 0.29 -0.0614 0.138 Uiso calc U P R 0.425(5) B 4
    C C56C 0.4227(16) 0.237(2) -0.017(2) 0.28(3) Uani d . P . 0.425(5) B 4
    O O29B 0.4490(8) 0.2501(11) 0.0091(4) 0.167(10) Uani d . P . 0.425(5) B 4
    O O30B 0.4228(6) 0.2125(8) -0.0501(3) 0.131(5) Uani d . P . 0.425(5) B 4
    C C57C 0.4546(10) 0.1575(14) -0.0416(6) 0.147(12) Uani d . P D 0.425(5) B
     4
    C C58C 0.5315(11) 0.1549(14) -0.0233(9) 0.29(3) Uani d . P D 0.425(5) B 4
    H H58A 0.5461 0.1177 -0.0192 0.433 Uiso calc U P R 0.425(5) B 4
    H H58B 0.5577 0.1718 -0.0407 0.433 Uiso calc U P R 0.425(5) B 4
    H H58C 0.5415 0.1734 0.0021 0.433 Uiso calc U P R 0.425(5) B 4
    C C59C 0.4090(17) 0.1306(18) -0.0169(9) 0.205(18) Uani d . P D 0.425(5) B
     4
    H H59A 0.362 0.1229 -0.0336 0.308 Uiso calc U P R 0.425(5) B 4
    H H59B 0.4042 0.1543 0.0046 0.308 Uiso calc U P R 0.425(5) B 4
    H H59C 0.4316 0.0975 -0.0058 0.308 Uiso calc U P R 0.425(5) B 4
    C C60C 0.4357(10) 0.1340(11) -0.0833(5) 0.201(12) Uani d . P D 0.425(5) B
     4
    H H60D 0.4349 0.0952 -0.0817 0.301 Uiso calc U P R 0.425(5) B 4
    H H60E 0.4712 0.1449 -0.0975 0.301 Uiso calc U P R 0.425(5) B 4
    H H60F 0.3889 0.1469 -0.0974 0.301 Uiso calc U P R 0.425(5) B 4
    O O31 0.0655(4) 0.0061(2) 0.3069(3) 0.099(3) Uani d . P . 0.61(2) C 5
    O O31B 0.0463(10) 0.0113(5) 0.2717(11) 0.166(13) Uani d . P . 0.39(2) C 6
    C C1 0.0821(2) 0.82382(15) 0.01091(10) 0.0703(10) Uani d . . . 1.0 . .
    C C2 0.0190(2) 0.84835(15) 0.00980(10) 0.0725(10) Uani d . . . 1.0 . .
    H H2 0.0098 0.8828 -0.0011 0.087 Uiso calc U . R 1.0 . .
    C C3 -0.0322(2) 0.82182(13) 0.02509(9) 0.0648(9) Uani d . . . 1.0 . .
    C C4 0.03976(19) 0.74988(13) 0.04312(9) 0.0613(8) Uani d . . . 1.0 . .
    C C5 0.05064(18) 0.69913(13) 0.06179(9) 0.0598(8) Uani d . . . 1.0 . .
    C C6 0.11136(19) 0.67180(14) 0.06264(9) 0.0638(8) Uani d . . . 1.0 . .
    H H6 0.1178 0.6375 0.0742 0.077 Uiso calc U . R 1.0 . .
    C C7 0.1650(2) 0.69390(15) 0.04642(10) 0.0716(9) Uani d . . . 1.0 . .
    H H7 0.2067 0.6741 0.0469 0.086 Uiso calc U . R 1.0 . .
    C C8 0.1575(2) 0.74335(15) 0.03010(10) 0.0714(10) Uani d . . . 1.0 . .
    H H8 0.1947 0.7582 0.0202 0.086 Uiso calc U . R 1.0 . .
    C C9 0.09494(19) 0.77231(14) 0.02787(9) 0.0649(9) Uani d . . . 1.0 . .
    C C10 0.1257(3) 0.89634(19) -0.02026(15) 0.0989(14) Uani d U . . 1.0 . .
    H H10A 0.1179 0.9219 -0.0002 0.119 Uiso calc U . R 1.0 . .
    H H10B 0.0836 0.8971 -0.0427 0.119 Uiso calc U . R 1.0 . .
    C C11 0.1899(4) 0.9113(3) -0.0338(2) 0.148(3) Uani d U . . 1.0 . .
    H H11 0.1958 0.8864 -0.0551 0.178 Uiso calc U . R 1.0 . .
    C C12 0.1769(4) 0.9693(3) -0.0511(3) 0.190(4) Uani d U . . 1.0 . .
    H H12A 0.1707 0.9936 -0.0303 0.286 Uiso calc U . R 1.0 . .
    H H12B 0.1342 0.9697 -0.0727 0.286 Uiso calc U . R 1.0 . .
    H H12C 0.2177 0.9805 -0.0611 0.286 Uiso calc U . R 1.0 . .
    C C13 0.2509(5) 0.9100(4) -0.0029(4) 0.250(6) Uani d U . . 1.0 . .
    H H13A 0.2558 0.9437 0.0114 0.375 Uiso calc U . R 1.0 . .
    H H13B 0.2926 0.9044 -0.0137 0.375 Uiso calc U . R 1.0 . .
    H H13C 0.2471 0.881 0.0151 0.375 Uiso calc U . R 1.0 . .
    C C14 -0.1010(2) 0.84969(14) 0.02262(10) 0.0703(9) Uani d . . . 1.0 . .
    C C15 -0.2224(2) 0.84243(18) 0.01918(15) 0.0919(12) Uani d . . . 1.0 . .
    H H15A -0.2201 0.8669 0.0412 0.138 Uiso calc U . R 1.0 . .
    H H15B -0.2582 0.8152 0.0195 0.138 Uiso calc U . R 1.0 . .
    H H15C -0.2352 0.862 -0.0057 0.138 Uiso calc U . R 1.0 . .
    C C16 -0.01631(19) 0.63428(13) 0.09216(9) 0.0608(8) Uani d . . . 1.0 . .
    C C17 -0.18236(18) 0.57711(14) 0.11147(9) 0.0639(8) Uani d . . . 1.0 . .
    C C18 -0.11473(18) 0.58012(13) 0.10584(9) 0.0625(8) Uani d . . . 1.0 . .
    H H18 -0.0886 0.549 0.1033 0.075 Uiso calc U . R 1.0 . .
    C C19 -0.08568(18) 0.63041(13) 0.10394(9) 0.0595(8) Uani d . . . 1.0 . .
    C C20 -0.18264(18) 0.67240(13) 0.11630(9) 0.0595(8) Uani d . . . 1.0 . .
    C C21 -0.21719(19) 0.72093(14) 0.12274(9) 0.0645(9) Uani d . . . 1.0 . .
    C C22 -0.2829(2) 0.71963(15) 0.13007(10) 0.0707(9) Uani d . . . 1.0 . .
    H H22 -0.3057 0.7517 0.1344 0.085 Uiso calc U . R 1.0 . .
    C C23 -0.3170(2) 0.67088(16) 0.13128(10) 0.0746(10) Uani d . . . 1.0 . .
    H H23 -0.3627 0.6706 0.1366 0.09 Uiso calc U . R 1.0 . .
    C C24 -0.28678(19) 0.62416(15) 0.12514(10) 0.0690(9) Uani d . . . 1.0 . .
    H H24 -0.3114 0.5917 0.1257 0.083 Uiso calc U . R 1.0 . .
    C C25 -0.21833(19) 0.62427(14) 0.11785(9) 0.0637(8) Uani d . . . 1.0 . .
    C C26 -0.1875(2) 0.48371(15) 0.10176(13) 0.0795(11) Uani d . . . 1.0 . .
    H H26A -0.1423 0.4766 0.1211 0.095 Uiso calc U . R 1.0 . .
    H H26B -0.1778 0.4868 0.0753 0.095 Uiso calc U . R 1.0 . .
    C C27 -0.2399(2) 0.43921(15) 0.10232(13) 0.0796(11) Uani d . . . 1.0 . .
    H H27 -0.2181 0.4055 0.0958 0.096 Uiso calc U . R 1.0 . .
    C C28 -0.3089(3) 0.4471(2) 0.07157(16) 0.1161(17) Uani d . . . 1.0 . .
    H H28A -0.3326 0.4792 0.0778 0.174 Uiso calc U . R 1.0 . .
    H H28B -0.3398 0.4164 0.0716 0.174 Uiso calc U . R 1.0 . .
    H H28C -0.2989 0.4509 0.0455 0.174 Uiso calc U . R 1.0 . .
    C C29 -0.2537(2) 0.43295(17) 0.14260(13) 0.0889(12) Uani d . . . 1.0 . .
    H H29A -0.2774 0.4648 0.1492 0.133 Uiso calc U . R 1.0 . .
    H H29B -0.2086 0.428 0.162 0.133 Uiso calc U . R 1.0 . .
    H H29C -0.284 0.402 0.1429 0.133 Uiso calc U . R 1.0 . .
    C C30 -0.1977(2) 0.81759(15) 0.12433(11) 0.0766(10) Uani d . . . 1.0 . .
    C C31 -0.1404(2) 0.85551(15) 0.12456(12) 0.0807(11) Uani d . . . 1.0 . .
    C C32 -0.1436(3) 0.9085(2) 0.1256(2) 0.139(2) Uani d . . . 1.0 . .
    H H32 -0.1843 0.9289 0.1265 0.167 Uiso calc U . R 1.0 . .
    C C33 -0.0388(3) 0.88432(16) 0.12345(15) 0.0945(13) Uani d . . . 1.0 . .
    C C39 0.1379(3) 0.83515(19) 0.1278(2) 0.125(2) Uani d . . . 1.0 . .
    C C40 0.2691(2) 0.72530(19) 0.13615(13) 0.0864(12) Uani d . . . 1.0 . .
    C C41 0.2379(3) 0.77364(18) 0.12862(14) 0.0912(12) Uani d . . . 1.0 . .
    H H41 0.261 0.8018 0.1186 0.109 Uiso calc U . R 1.0 . .
    C C42 0.1707(2) 0.78078(16) 0.13603(13) 0.0828(11) Uani d . . . 1.0 . .
    C C43 0.16589(19) 0.69527(14) 0.15720(10) 0.0666(9) Uani d . . . 1.0 . .
    C C44 0.1295(2) 0.65468(14) 0.17295(10) 0.0682(9) Uani d . . . 1.0 . .
    C C45 0.1566(2) 0.60443(17) 0.17728(14) 0.0884(12) Uani d . . . 1.0 . .
    H H45 0.1313 0.5769 0.1866 0.106 Uiso calc U . R 1.0 . .
    C C46 0.2215(3) 0.59335(19) 0.16804(17) 0.1053(15) Uani d . . . 1.0 . .
    H H46 0.2393 0.5581 0.171 0.126 Uiso calc U . R 1.0 . .
    C C47 0.2591(3) 0.6311(2) 0.15511(15) 0.0987(14) Uani d . . . 1.0 . .
    H H47 0.3036 0.6227 0.1497 0.118 Uiso calc U . R 1.0 . .
    C C48 0.2321(2) 0.68365(16) 0.14952(11) 0.0765(10) Uani d . . . 1.0 . .
    C C53 0.0213(2) 0.63923(14) 0.19713(10) 0.0697(9) Uani d . . . 1.0 . .
    C C54 -0.1546(2) 0.66906(18) 0.21927(10) 0.0778(11) Uani d . . . 1.0 . .
    C C55 -0.0985(2) 0.64069(16) 0.21167(10) 0.0747(10) Uani d . . . 1.0 . .
    H H55 -0.1002 0.6031 0.2097 0.09 Uiso calc U . R 1.0 . .
    C C56 -0.0389(2) 0.66912(14) 0.20694(9) 0.0672(9) Uani d . . . 1.0 . .
    C C57 -0.0874(2) 0.74805(16) 0.21895(9) 0.0715(10) Uani d . . . 1.0 . .
    C C58 -0.0791(2) 0.80479(16) 0.22474(10) 0.0757(10) Uani d . . . 1.0 . .
    C C59 -0.1362(3) 0.83411(19) 0.23026(12) 0.0903(12) Uani d . . . 1.0 . .
    H H59 -0.1317 0.8715 0.2333 0.108 Uiso calc U . R 1.0 . .
    C C60 -0.1998(3) 0.8101(2) 0.23137(12) 0.0915(13) Uani d . . . 1.0 . .
    H H60 -0.2386 0.8314 0.2342 0.11 Uiso calc U . R 1.0 . .
    C C61 -0.2075(2) 0.75721(19) 0.22849(10) 0.0814(11) Uani d . . . 1.0 . .
    H H61 -0.2506 0.7413 0.231 0.098 Uiso calc U . R 1.0 . .
    C C62 -0.1518(2) 0.72514(16) 0.22180(10) 0.0752(10) Uani d . . . 1.0 . .
    C C63 -0.2183(2) 0.59171(19) 0.22834(13) 0.0909(12) Uani d . . . 1.0 . .
    H H63A -0.1754 0.5787 0.2473 0.109 Uiso calc U . R 1.0 . .
    H H63B -0.2211 0.5744 0.2026 0.109 Uiso calc U . R 1.0 . .
    C C64 -0.2850(3) 0.57929(19) 0.24330(15) 0.0995(14) Uani d . . . 1.0 . .
    H H64 -0.2793 0.597 0.2695 0.119 Uiso calc U . R 1.0 . .
    C C65 -0.2867(4) 0.5204(2) 0.2501(2) 0.129(2) Uani d . . . 1.0 . .
    H H65A -0.3262 0.5118 0.262 0.193 Uiso calc U . R 1.0 . .
    H H65B -0.242 0.5093 0.2678 0.193 Uiso calc U . R 1.0 . .
    H H65C -0.2928 0.5018 0.2248 0.193 Uiso calc U . R 1.0 . .
    C C66 -0.3517(3) 0.5994(3) 0.21719(18) 0.1213(18) Uani d . . . 1.0 . .
    H H66A -0.3618 0.5797 0.1923 0.182 Uiso calc U . R 1.0 . .
    H H66B -0.3465 0.6372 0.2119 0.182 Uiso calc U . R 1.0 . .
    H H66C -0.3908 0.5946 0.2302 0.182 Uiso calc U . R 1.0 . .
    C C67 0.0122(3) 0.87313(16) 0.23570(11) 0.0816(11) Uani d . . . 1.0 . .
    C C68 0.0883(3) 0.87965(14) 0.23935(10) 0.0785(11) Uani d . . . 1.0 . .
    C C69 0.1246(3) 0.92283(19) 0.25276(15) 0.1035(15) Uani d . . . 1.0 . .
    H H69 0.106 0.9546 0.2609 0.124 Uiso calc U . R 1.0 . .
    C C70 0.1947(3) 0.86416(19) 0.23813(12) 0.0889(13) Uani d . . . 1.0 . .
    C C76 0.3379(4) 0.8891(3) 0.1965(2) 0.126(2) Uani d . . . 1.0 . .
    C C77 0.3912(8) 0.9425(4) 0.1512(4) 0.227(6) Uani d . . . 1.0 . .
    C C78 0.3962(7) 1.0007(5) 0.1641(3) 0.260(6) Uani d . . . 1.0 . .
    H H78A 0.4405 1.0159 0.1604 0.389 Uiso calc U . R 1.0 . .
    H H78B 0.356 1.0204 0.1482 0.389 Uiso calc U . R 1.0 . .
    H H78C 0.3952 1.003 0.192 0.389 Uiso calc U . R 1.0 . .
    C C79 0.4621(7) 0.9195(5) 0.1616(5) 0.283(8) Uani d . . . 1.0 . .
    H H79A 0.4967 0.9461 0.1578 0.425 Uiso calc U . R 1.0 . .
    H H79B 0.4731 0.9083 0.1893 0.425 Uiso calc U . R 1.0 . .
    H H79C 0.464 0.8888 0.1447 0.425 Uiso calc U . R 1.0 . .
    C C80 0.3593(9) 0.9326(10) 0.1052(5) 0.50(2) Uani d . . . 1.0 . .
    H H80A 0.3897 0.9496 0.0901 0.745 Uiso calc U . R 1.0 . .
    H H80B 0.3571 0.8944 0.0999 0.745 Uiso calc U . R 1.0 . .
    H H80C 0.3115 0.9477 0.0975 0.745 Uiso calc U . R 1.0 . .
    C C81 0.4201(2) 0.34439(19) 0.19882(11) 0.0838(12) Uani d . . . 1.0 . .
    C C82 0.3762(2) 0.38740(18) 0.19847(11) 0.0813(11) Uani d . . . 1.0 . .
    H H82 0.3945 0.4225 0.2005 0.098 Uiso calc U . R 1.0 . .
    C C83 0.3035(2) 0.37802(16) 0.19501(10) 0.0721(10) Uani d . . . 1.0 . .
    C C84 0.31645(19) 0.28871(15) 0.19025(9) 0.0674(9) Uani d . . . 1.0 . .
    C C85 0.2836(2) 0.23793(15) 0.18472(9) 0.0687(9) Uani d . . . 1.0 . .
    C C86 0.3247(2) 0.19330(17) 0.18616(11) 0.0768(10) Uani d . . . 1.0 . .
    H H86 0.303 0.1593 0.1826 0.092 Uiso calc U . R 1.0 . .
    C C87 0.3986(2) 0.19780(19) 0.19281(12) 0.0873(12) Uani d . . . 1.0 . .
    H H87 0.4265 0.1666 0.1943 0.105 Uiso calc U . R 1.0 . .
    C C88 0.4310(2) 0.2461(2) 0.19718(13) 0.0901(13) Uani d . . . 1.0 . .
    H H88 0.481 0.2484 0.2013 0.108 Uiso calc U . R 1.0 . .
    C C89 0.3905(2) 0.29241(17) 0.19561(11) 0.0777(11) Uani d . . . 1.0 . .
    C C90 0.5231(3) 0.3973(2) 0.1983(2) 0.1197(19) Uani d . . . 1.0 . .
    H H90A 0.5745 0.3952 0.2104 0.144 Uiso calc U . R 1.0 . .
    H H90B 0.5027 0.4243 0.2129 0.144 Uiso calc U . R 1.0 . .
    C C91 0.5127(3) 0.4145(3) 0.1568(2) 0.136(3) Uani d . . . 1.0 . .
    H H91 0.4606 0.4183 0.1454 0.163 Uiso calc U . R 1.0 . .
    C C92 0.5462(4) 0.4677(3) 0.1556(3) 0.205(5) Uani d . . . 1.0 . .
    H H92A 0.5978 0.4643 0.164 0.308 Uiso calc U . R 1.0 . .
    H H92B 0.5296 0.4921 0.1734 0.308 Uiso calc U . R 1.0 . .
    H H92C 0.5331 0.4817 0.1287 0.308 Uiso calc U . R 1.0 . .
    C C93 0.5404(3) 0.3739(4) 0.1331(2) 0.155(3) Uani d . . . 1.0 . .
    H H93A 0.5907 0.3676 0.1449 0.232 Uiso calc U . R 1.0 . .
    H H93B 0.5347 0.3868 0.1061 0.232 Uiso calc U . R 1.0 . .
    H H93C 0.514 0.3408 0.1329 0.232 Uiso calc U . R 1.0 . .
    C C94 0.2585(2) 0.42529(16) 0.19713(10) 0.0730(10) Uani d . . . 1.0 . .
    C C95 0.1552(2) 0.45849(16) 0.21241(13) 0.0841(11) Uani d . . . 1.0 . .
    H H95A 0.1814 0.4827 0.2327 0.126 Uiso calc U . R 1.0 . .
    H H95B 0.1128 0.4456 0.2201 0.126 Uiso calc U . R 1.0 . .
    H H95C 0.1411 0.4773 0.1872 0.126 Uiso calc U . R 1.0 . .
    C C96 0.1655(2) 0.19754(15) 0.17856(9) 0.0682(9) Uani d . . . 1.0 . .
    C C97 -0.0225(2) 0.19194(14) 0.18744(9) 0.0670(9) Uani d . . . 1.0 . .
    C C98 0.0443(2) 0.17645(14) 0.18567(9) 0.0671(9) Uani d . . . 1.0 . .
    H H98 0.0587 0.1405 0.1903 0.081 Uiso calc U . R 1.0 . .
    C C99 0.09092(19) 0.21426(13) 0.17701(9) 0.0625(8) Uani d . . . 1.0 . .
    C C100 0.00772(18) 0.28033(13) 0.16981(9) 0.0609(8) Uani d . . . 1.0 . .
    C C101 -0.01293(18) 0.33390(13) 0.15895(9) 0.0610(8) Uani d . . . 1.0 . .
    C C102 -0.07868(19) 0.35122(14) 0.16072(10) 0.0680(9) Uani d . . . 1.0 . .
    H H102 -0.0921 0.3869 0.154 0.082 Uiso calc U . R 1.0 . .
    C C103 -0.1265(2) 0.31674(16) 0.17237(11) 0.0766(10) Uani d . . . 1.0 . .
    H H103 -0.1716 0.3297 0.174 0.092 Uiso calc U . R 1.0 . .
    C C104 -0.1098(2) 0.26502(15) 0.18141(10) 0.0711(9) Uani d . . . 1.0 . .
    H H104 -0.1435 0.2421 0.1885 0.085 Uiso calc U . R 1.0 . .
    C C105 -0.0428(2) 0.24586(14) 0.18016(9) 0.0654(9) Uani d . . . 1.0 . .
    C C106 -0.0622(2) 0.10378(15) 0.19448(12) 0.0808(11) Uani d . . . 1.0 . .
    H H10C -0.0246 0.0929 0.2176 0.097 Uiso calc U . R 1.0 . .
    H H10D -0.0471 0.0938 0.1703 0.097 Uiso calc U . R 1.0 . .
    C C107 -0.1305(3) 0.07647(17) 0.19532(14) 0.0916(13) Uani d . . . 1.0 . .
    H H107 -0.1438 0.0863 0.2204 0.11 Uiso calc U . R 1.0 . .
    C C108 -0.1883(4) 0.0935(3) 0.1618(2) 0.157(3) Uani d . . . 1.0 . .
    H H10E -0.1908 0.1323 0.1611 0.236 Uiso calc U . R 1.0 . .
    H H10F -0.2334 0.079 0.165 0.236 Uiso calc U . R 1.0 . .
    H H10G -0.1789 0.0804 0.1371 0.236 Uiso calc U . R 1.0 . .
    C C109 -0.1176(4) 0.0182(2) 0.1956(2) 0.143(2) Uani d . . . 1.0 . .
    H H10H -0.1005 0.0084 0.1723 0.214 Uiso calc U . R 1.0 . .
    H H10I -0.1618 -0.0007 0.1952 0.214 Uiso calc U . R 1.0 . .
    H H10J -0.0819 0.0086 0.2195 0.214 Uiso calc U . R 1.0 . .
    C C110 0.02839(19) 0.41434(14) 0.13088(10) 0.0655(9) Uani d . . . 1.0 . .
    C C111 0.08702(18) 0.43309(14) 0.11403(10) 0.0661(9) Uani d . . . 1.0 . .
    C C112 0.0928(2) 0.48119(15) 0.09828(12) 0.0782(11) Uani d . . . 1.0 . .
    H H112 0.0599 0.5096 0.096 0.094 Uiso calc U . R 1.0 . .
    C C113 0.18289(19) 0.43261(15) 0.09522(12) 0.0762(10) Uani d . . . 1.0 . .
    C C119 0.31678(19) 0.33681(17) 0.08446(11) 0.0738(10) Uani d . . . 1.0 . .
    C C120 0.3686(2) 0.1944(2) 0.09363(12) 0.0907(13) Uani d . . . 1.0 . .
    C C121 0.3730(2) 0.2483(2) 0.09157(11) 0.0820(11) Uani d . . . 1.0 . .
    H H121 0.4172 0.2655 0.0936 0.098 Uiso calc U . R 1.0 . .
    C C122 0.31025(19) 0.27730(16) 0.08641(9) 0.0699(9) Uani d . . . 1.0 . .
    C C123 0.2415(2) 0.20327(15) 0.08526(9) 0.0682(9) Uani d . . . 1.0 . .
    C C124 0.1739(2) 0.18059(15) 0.08289(10) 0.0705(9) Uani d . . . 1.0 . .
    C C125 0.1661(3) 0.12711(16) 0.08485(12) 0.0867(12) Uani d . . . 1.0 . .
    H H125 0.1207 0.1119 0.083 0.104 Uiso calc U . R 1.0 . .
    C C126 0.2269(3) 0.09447(19) 0.08968(14) 0.1004(15) Uani d . . . 1.0 . .
    H H126 0.2215 0.0572 0.0915 0.12 Uiso calc U . R 1.0 . .
    C C127 0.2916(3) 0.1142(2) 0.09180(15) 0.1050(16) Uani d . . . 1.0 . .
    H H127 0.3309 0.0909 0.0943 0.126 Uiso calc U . R 1.0 . .
    C C128 0.3015(3) 0.16943(18) 0.09039(11) 0.0851(12) Uani d . . . 1.0 . .
    C C129 0.4945(3) 0.1811(3) 0.10795(18) 0.140(3) Uani d . . . 1.0 . .
    H H12D 0.5019 0.2069 0.1299 0.168 Uiso calc U . R 1.0 . .
    H H12E 0.5018 0.1996 0.0842 0.168 Uiso calc U . R 1.0 . .
    C C130 0.5468(5) 0.1356(4) 0.1186(2) 0.190(4) Uani d . . . 1.0 . .
    H H130 0.5946 0.1523 0.1223 0.228 Uiso calc U . R 1.0 . .
    C C131 0.5451(6) 0.1147(4) 0.1561(4) 0.232(5) Uani d . . . 1.0 . .
    H H13D 0.5021 0.0934 0.1538 0.348 Uiso calc U . R 1.0 . .
    H H13E 0.5452 0.1438 0.1746 0.348 Uiso calc U . R 1.0 . .
    H H13F 0.5869 0.0923 0.1657 0.348 Uiso calc U . R 1.0 . .
    C C132 0.5417(7) 0.0985(5) 0.0865(3) 0.285(8) Uani d . . . 1.0 . .
    H H13G 0.5809 0.0731 0.0932 0.427 Uiso calc U . R 1.0 . .
    H H13H 0.5443 0.1178 0.0625 0.427 Uiso calc U . R 1.0 . .
    H H13I 0.4966 0.0794 0.0821 0.427 Uiso calc U . R 1.0 . .
    C C133 0.0482(2) 0.20855(14) 0.07796(9) 0.0652(9) Uani d . . . 1.0 . .
    C C134 -0.10413(18) 0.30505(15) 0.06058(9) 0.0658(9) Uani d . . . 1.0 . .
    C C135 -0.06518(19) 0.26005(15) 0.07150(9) 0.0682(9) Uani d . . . 1.0 . .
    H H135 -0.0849 0.2307 0.0822 0.082 Uiso calc U . R 1.0 . .
    C C136 0.00402(18) 0.25790(13) 0.06661(9) 0.0613(8) Uani d . . . 1.0 . .
    C C137 -0.00494(17) 0.34074(13) 0.03872(9) 0.0601(8) Uani d . . . 1.0 . .
    C C138 0.02516(17) 0.38003(13) 0.01816(10) 0.0623(8) Uani d . . . 1.0 . .
    C C139 -0.01080(19) 0.42607(13) 0.00568(10) 0.0669(9) Uani d . . . 1.0 . .
    H H139 0.0096 0.4525 -0.0076 0.08 Uiso calc U . R 1.0 . .
    C C140 -0.0786(2) 0.43359(15) 0.01286(12) 0.0770(10) Uani d . . . 1.0 . .
    H H140 -0.1031 0.4658 0.0047 0.092 Uiso calc U . R 1.0 . .
    C C141 -0.1101(2) 0.39619(15) 0.03109(11) 0.0715(9) Uani d . . . 1.0 . .
    H H141 -0.1561 0.4023 0.0352 0.086 Uiso calc U . R 1.0 . .
    C C142 -0.07424(18) 0.34838(14) 0.04391(10) 0.0639(8) Uani d . . . 1.0 . .
    C C143 -0.2097(2) 0.2670(2) 0.07166(13) 0.0917(13) Uani d . . . 1.0 . .
    H H14A -0.1902 0.2557 0.0993 0.11 Uiso calc U . R 1.0 . .
    H H14B -0.2049 0.2371 0.0541 0.11 Uiso calc U . R 1.0 . .
    C C144 -0.2870(3) 0.2821(3) 0.0657(2) 0.1213(19) Uani d . . . 1.0 . .
    H H144 -0.2906 0.3128 0.0833 0.146 Uiso calc U . R 1.0 . .
    C C145 -0.3271(4) 0.2361(3) 0.0769(3) 0.183(4) Uani d . . . 1.0 . .
    H H14C -0.3215 0.2052 0.0609 0.274 Uiso calc U . R 1.0 . .
    H H14D -0.3774 0.2453 0.0722 0.274 Uiso calc U . R 1.0 . .
    H H14E -0.3086 0.2278 0.1049 0.274 Uiso calc U . R 1.0 . .
    C C146 -0.3181(3) 0.2983(3) 0.0232(2) 0.143(2) Uani d . . . 1.0 . .
    H H14F -0.2878 0.3253 0.0153 0.215 Uiso calc U . R 1.0 . .
    H H14G -0.3657 0.3128 0.0207 0.215 Uiso calc U . R 1.0 . .
    H H14H -0.3207 0.2672 0.006 0.215 Uiso calc U . R 1.0 . .
    C C147 0.13613(18) 0.39228(13) -0.00551(9) 0.0602(8) Uani d . . . 1.0 . .
    C C148 0.19477(18) 0.35852(14) -0.01174(9) 0.0613(8) Uani d . . . 1.0 . .
    C C149 0.1961(2) 0.30552(15) -0.01549(10) 0.0697(9) Uani d . . . 1.0 . .
    H H149 0.158 0.282 -0.0153 0.084 Uiso calc U . R 1.0 . .
    C C150 0.2966(2) 0.33873(18) -0.01874(12) 0.0808(11) Uani d . . . 1.0 . .
    N N1 -0.02392(16) 0.77418(11) 0.04106(7) 0.0638(7) Uani d . . . 1.0 . .
    N N2 -0.00439(15) 0.68232(11) 0.07821(8) 0.0618(7) Uani d . . . 1.0 . .
    H H2A -0.036 0.7067 0.0797 0.074 Uiso calc U . R 1.0 . .
    N N3 -0.11693(15) 0.67564(10) 0.10873(7) 0.0594(7) Uani d . . . 1.0 . .
    N N4 -0.17723(17) 0.76690(11) 0.12210(8) 0.0677(7) Uani d . . . 1.0 . .
    H H4 -0.1334 0.7621 0.12 0.081 Uiso calc U . R 1.0 . .
    N N5 -0.07192(18) 0.84091(11) 0.12383(8) 0.0718(8) Uani d . . . 1.0 . .
    N N6 0.07277(19) 0.84213(12) 0.12918(9) 0.0759(9) Uani d . . . 1.0 . .
    H H6A 0.051 0.8157 0.1378 0.091 Uiso calc U . R 1.0 A 1
    N N7 0.13519(16) 0.74429(11) 0.15067(9) 0.0688(8) Uani d . . . 1.0 . .
    N N8 0.06689(16) 0.66952(11) 0.18250(8) 0.0663(7) Uani d . . . 1.0 . .
    H H8A 0.0551 0.7031 0.1785 0.08 Uiso calc U . R 1.0 . .
    N N9 -0.03176(17) 0.72079(12) 0.21093(8) 0.0688(8) Uani d . . . 1.0 . .
    N N10 -0.01194(18) 0.82402(13) 0.22551(8) 0.0757(8) Uani d . . . 1.0 . .
    H H10 0.0179 0.8018 0.2186 0.091 Uiso calc U . R 1.0 . .
    N N11 0.1334(2) 0.84180(14) 0.23037(9) 0.0822(9) Uani d . . . 1.0 . .
    N N13 0.27306(16) 0.33136(12) 0.19073(8) 0.0679(8) Uani d . . . 1.0 . .
    N N14 0.20980(16) 0.23833(12) 0.17789(8) 0.0678(8) Uani d . . . 1.0 . .
    H H14 0.1895 0.2695 0.1724 0.081 Uiso calc U . R 1.0 . .
    N N15 0.07462(15) 0.26466(11) 0.16892(7) 0.0615(7) Uani d . . . 1.0 . .
    N N16 0.03673(15) 0.36428(11) 0.14581(8) 0.0638(7) Uani d . . . 1.0 . .
    H H16 0.0783 0.3494 0.1473 0.077 Uiso calc U . R 1.0 . .
    N N17 0.14517(15) 0.40209(11) 0.11148(9) 0.0656(7) Uani d . . . 1.0 . .
    N N18 0.26082(16) 0.36445(12) 0.08849(8) 0.0680(8) Uani d . . . 1.0 . .
    H H18D 0.2273 0.3481 0.097 0.082 Uiso calc U . R 1.0 B 3
    N N19 0.24666(15) 0.25722(12) 0.08359(7) 0.0632(7) Uani d . . . 1.0 . .
    N N20 0.11732(16) 0.21629(11) 0.07737(8) 0.0663(7) Uani d . . . 1.0 . .
    H H20 0.1282 0.2492 0.0728 0.08 Uiso calc U . R 1.0 . .
    N N21 0.03392(14) 0.29600(10) 0.05024(7) 0.0591(7) Uani d . . . 1.0 . .
    N N22 0.09112(15) 0.36544(11) 0.01147(8) 0.0656(7) Uani d . . . 1.0 . .
    H H22A 0.1055 0.3334 0.0197 0.079 Uiso calc U . R 1.0 . .
    N N23 0.25942(15) 0.37936(13) -0.01445(9) 0.0705(8) Uani d . . . 1.0 . .
    O O1 0.13526(15) 0.84356(11) -0.00358(8) 0.0846(8) Uani d . . . 1.0 . .
    O O2 -0.10653(16) 0.89738(11) 0.02057(9) 0.0916(8) Uani d . . . 1.0 . .
    O O3 -0.15430(14) 0.81753(10) 0.02287(8) 0.0782(7) Uani d . . . 1.0 . .
    O O4 0.02309(13) 0.59579(9) 0.09388(7) 0.0679(6) Uani d . . . 1.0 . .
    O O5 -0.21913(13) 0.53183(9) 0.11177(7) 0.0708(7) Uani d . . . 1.0 . .
    O O6 -0.25720(18) 0.83246(12) 0.12550(10) 0.0973(9) Uani d . . . 1.0 . .
    O O7 -0.0791(2) 0.92798(13) 0.12508(18) 0.1553(19) Uani d . . . 1.0 . .
    O O9 0.33349(19) 0.71278(16) 0.13089(12) 0.1174(12) Uani d . . . 1.0 . .
    O O10 0.02792(16) 0.59127(10) 0.20231(8) 0.0860(8) Uani d . . . 1.0 . .
    O O11 -0.21535(16) 0.64772(12) 0.22447(8) 0.0887(8) Uani d . . . 1.0 . .
    O O12 -0.0238(2) 0.90999(13) 0.24259(11) 0.1097(11) Uani d . . . 1.0 . .
    O O13 0.1938(2) 0.91351(13) 0.25279(10) 0.1104(11) Uani d . . . 1.0 . .
    O O16 0.49120(16) 0.34651(15) 0.20262(10) 0.1051(10) Uani d . . . 1.0 . .
    O O17 0.27493(17) 0.46959(11) 0.18993(9) 0.0893(8) Uani d . . . 1.0 . .
    O O18 0.19952(15) 0.41429(10) 0.20831(8) 0.0782(7) Uani d . . . 1.0 . .
    O O19 0.18285(15) 0.15048(10) 0.18090(8) 0.0786(7) Uani d . . . 1.0 . .
    O O20 -0.07305(15) 0.16000(10) 0.19524(8) 0.0804(7) Uani d . . . 1.0 . .
    O O21 -0.02240(14) 0.44282(11) 0.13097(8) 0.0813(7) Uani d . . . 1.0 . .
    O O22 0.15442(13) 0.48161(10) 0.08619(9) 0.0880(9) Uani d . . . 1.0 . .
    O O23 0.37026(17) 0.35619(16) 0.07859(15) 0.1453(18) Uani d . . . 1.0 . .
    O O24 0.42377(19) 0.16005(16) 0.10042(11) 0.1199(13) Uani d . . . 1.0 . .
    O O25 0.02314(15) 0.16720(10) 0.08619(7) 0.0785(7) Uani d . . . 1.0 . .
    O O26 -0.17174(13) 0.31222(12) 0.06273(8) 0.0807(8) Uani d . . . 1.0 . .
    O O27 0.13025(13) 0.43916(10) -0.01390(7) 0.0702(6) Uani d . . . 1.0 . .
    O O28 0.26169(14) 0.29143(11) -0.01957(8) 0.0835(8) 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
    C34 C33 . 1.44(2) ?
    C34 N6 . 1.518(16) ?
    C34 C35 . 1.536(12) ?
    C34 H34 . 1.0 ?
    C35 C36 . 1.530(10) ?
    C35 H35A . 0.99 ?
    C35 H35B . 0.99 ?
    C36 C37 . 1.509(14) ?
    C36 C38 . 1.562(14) ?
    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 ?
    C49 O9 . 1.44(3) ?
    C49 C50 . 1.543(18) ?
    C49 H49A . 0.99 ?
    C49 H49B . 0.99 ?
    C50 C51 . 1.30(3) ?
    C50 C52 . 1.58(3) ?
    C50 H50 . 1.0 ?
    C51 H51A . 0.98 ?
    C51 H51B . 0.98 ?
    C51 H51C . 0.98 ?
    C52 H52A . 0.98 ?
    C52 H52B . 0.98 ?
    C52 H52C . 0.98 ?
    C71 C70 . 1.418(11) ?
    C71 C72 . 1.508(13) ?
    C71 N12 . 1.531(10) ?
    C71 H71 . 1.0 ?
    C72 C73 . 1.395(15) ?
    C72 H72A . 0.99 ?
    C72 H72B . 0.99 ?
    C73 C75 . 1.567(17) ?
    C73 C74 . 1.683(18) ?
    C73 H73 . 1.0 ?
    C74 H74A . 0.98 ?
    C74 H74B . 0.98 ?
    C74 H74C . 0.98 ?
    C75 H75A . 0.98 ?
    C75 H75B . 0.98 ?
    C75 H75C . 0.98 ?
    N12 C76 . 1.243(11) ?
    N12 H12 . 0.88 ?
    O14 C76 . 1.111(9) ?
    O15 C77 . 1.415(13) ?
    O15 C76 . 1.569(13) ?
    O8 C39 . 1.323(7) ?
    C34B N6 . 1.39(2) ?
    C34B C35B . 1.520(13) ?
    C34B C33 . 1.62(3) ?
    C34B H34B . 1.0 ?
    C35B C36B . 1.534(13) ?
    C35B H35C . 0.99 ?
    C35B H35D . 0.99 ?
    C36B C37B . 1.497(18) ?
    C36B C38B . 1.585(14) ?
    C36B H36B . 1.0 ?
    C37B H37D . 0.98 ?
    C37B H37E . 0.98 ?
    C37B H37F . 0.98 ?
    C38B H38D . 0.98 ?
    C38B H38E . 0.98 ?
    C38B H38F . 0.98 ?
    C49B O9 . 1.41(2) ?
    C49B C50B . 1.71(4) ?
    C49B H49C . 0.99 ?
    C49B H49D . 0.99 ?
    C50B C51B . 1.39(4) ?
    C50B C52B . 1.40(4) ?
    C50B H50B . 1.0 ?
    C51B H51D . 0.98 ?
    C51B H51E . 0.98 ?
    C51B H51F . 0.98 ?
    C52B H52D . 0.98 ?
    C52B H52E . 0.98 ?
    C52B H52F . 0.98 ?
    C71B N12B . 1.562(15) ?
    C71B C72B . 1.577(17) ?
    C71B C70 . 1.91(3) ?
    C71B H71B . 1.0 ?
    C72B C73B . 1.421(14) ?
    C72B H72C . 0.99 ?
    C72B H72D . 0.99 ?
    C73B C75B . 1.560(14) ?
    C73B C74B . 1.674(15) ?
    C73B H73B . 1.0 ?
    C74B H74D . 0.98 ?
    C74B H74E . 0.98 ?
    C74B H74F . 0.98 ?
    C75B H75D . 0.98 ?
    C75B H75E . 0.98 ?
    C75B H75F . 0.98 ?
    N12B C76 . 1.304(11) ?
    N12B H12G . 0.88 ?
    O14B C76 . 1.293(11) ?
    O15B C76 . 1.312(12) ?
    O15B C77 . 1.565(15) ?
    O8B C39 . 1.431(8) ?
    C114 N18 . 1.379(9) ?
    C114 C115 . 1.511(9) ?
    C114 C113 . 1.627(10) ?
    C114 H114 . 1.0 ?
    C115 C116 . 1.529(12) ?
    C115 H11A . 0.99 ?
    C115 H11B . 0.99 ?
    C116 C117 . 1.503(13) ?
    C116 C118 . 1.537(14) ?
    C116 H116 . 1.0 ?
    C117 H11C . 0.98 ?
    C117 H11D . 0.98 ?
    C117 H11E . 0.98 ?
    C118 H11F . 0.98 ?
    C118 H11G . 0.98 ?
    C118 H11H . 0.98 ?
    C151 N24 . 1.452(15) ?
    C151 C150 . 1.519(17) ?
    C151 C152 . 1.53(2) ?
    C151 H151 . 1.0 ?
    C152 C153 . 1.66(3) ?
    C152 H52G . 0.99 ?
    C152 H52H . 0.99 ?
    C153 C155 . 1.48(3) ?
    C153 C154 . 1.524(19) ?
    C153 H153 . 1.0 ?
    C154 H54A . 0.98 ?
    C154 H54B . 0.98 ?
    C154 H54C . 0.98 ?
    C155 H15F . 0.98 ?
    C155 H15G . 0.98 ?
    C155 H15H . 0.98 ?
    N24 C156 . 1.50(3) ?
    N24 H24A . 0.88 ?
    C156 O29 . 1.05(4) ?
    C156 O30 . 1.29(4) ?
    O30 C157 . 1.524(19) ?
    C157 C158 . 1.481(14) ?
    C157 C160 . 1.529(13) ?
    C157 C159 . 1.547(18) ?
    C158 H15I . 0.98 ?
    C158 H15J . 0.98 ?
    C158 H15K . 0.98 ?
    C159 H15L . 0.98 ?
    C159 H15M . 0.98 ?
    C159 H15N . 0.98 ?
    C160 H60A . 0.98 ?
    C160 H60B . 0.98 ?
    C160 H60C . 0.98 ?
    C14B C113 . 1.357(14) ?
    C14B C15B . 1.529(10) ?
    C14B N18 . 1.566(12) ?
    C14B H14I . 1.0 ?
    C15B C16B . 1.547(13) ?
    C15B H15O . 0.99 ?
    C15B H15P . 0.99 ?
    C16B C17B . 1.511(16) ?
    C16B C18B . 1.541(14) ?
    C16B H16B . 1.0 ?
    C17B H17A . 0.98 ?
    C17B H17B . 0.98 ?
    C17B H17C . 0.98 ?
    C18B H18A . 0.98 ?
    C18B H18B . 0.98 ?
    C18B H18C . 0.98 ?
    C51C C52C . 1.47(5) ?
    C51C N24B . 1.49(3) ?
    C51C C150 . 1.56(3) ?
    C51C H51G . 1.0 ?
    C52C C53C . 1.50(2) ?
    C52C H52I . 0.99 ?
    C52C H52J . 0.99 ?
    C53C C55C . 1.48(3) ?
    C53C C54C . 1.53(2) ?
    C53C H53C . 1.0 ?
    C54C H54D . 0.98 ?
    C54C H54E . 0.98 ?
    C54C H54F . 0.98 ?
    C55C H55A . 0.98 ?
    C55C H55B . 0.98 ?
    C55C H55C . 0.98 ?
    N24B C56C . 1.57(5) ?
    N24B H24B . 0.88 ?
    C56C O29B . 0.99(6) ?
    C56C O30B . 1.32(6) ?
    O30B C57C . 1.52(3) ?
    C57C C58C . 1.481(18) ?
    C57C C59C . 1.53(2) ?
    C57C C60C . 1.534(17) ?
    C58C H58A . 0.98 ?
    C58C H58B . 0.98 ?
    C58C H58C . 0.98 ?
    C59C H59A . 0.98 ?
    C59C H59B . 0.98 ?
    C59C H59C . 0.98 ?
    C60C H60D . 0.98 ?
    C60C H60E . 0.98 ?
    C60C H60F . 0.98 ?
    C1 O1 . 1.349(4) ?
    C1 C2 . 1.365(6) ?
    C1 C9 . 1.425(5) ?
    C2 C3 . 1.405(5) ?
    C2 H2 . 0.95 ?
    C3 N1 . 1.318(4) ?
    C3 C14 . 1.493(5) ?
    C4 N1 . 1.367(5) ?
    C4 C9 . 1.423(5) ?
    C4 C5 . 1.429(5) ?
    C5 C6 . 1.361(5) ?
    C5 N2 . 1.394(4) ?
    C6 C7 . 1.413(5) ?
    C6 H6 . 0.95 ?
    C7 C8 . 1.364(5) ?
    C7 H7 . 0.95 ?
    C8 C9 . 1.404(5) ?
    C8 H8 . 0.95 ?
    C10 O1 . 1.447(5) ?
    C10 C11 . 1.484(7) ?
    C10 H10A . 0.99 ?
    C10 H10B . 0.99 ?
    C11 C13 . 1.402(10) ?
    C11 C12 . 1.580(8) ?
    C11 H11 . 1.0 ?
    C12 H12A . 0.98 ?
    C12 H12B . 0.98 ?
    C12 H12C . 0.98 ?
    C13 H13A . 0.98 ?
    C13 H13B . 0.98 ?
    C13 H13C . 0.98 ?
    C14 O2 . 1.208(4) ?
    C14 O3 . 1.318(5) ?
    C15 O3 . 1.443(5) ?
    C15 H15A . 0.98 ?
    C15 H15B . 0.98 ?
    C15 H15C . 0.98 ?
    C16 O4 . 1.229(4) ?
    C16 N2 . 1.346(4) ?
    C16 C19 . 1.503(5) ?
    C17 O5 . 1.348(4) ?
    C17 C18 . 1.376(5) ?
    C17 C25 . 1.424(5) ?
    C18 C19 . 1.396(5) ?
    C18 H18 . 0.95 ?
    C19 N3 . 1.321(4) ?
    C20 N3 . 1.366(4) ?
    C20 C25 . 1.405(5) ?
    C20 C21 . 1.439(5) ?
    C21 C22 . 1.361(5) ?
    C21 N4 . 1.398(5) ?
    C22 C23 . 1.401(5) ?
    C22 H22 . 0.95 ?
    C23 C24 . 1.356(5) ?
    C23 H23 . 0.95 ?
    C24 C25 . 1.412(5) ?
    C24 H24 . 0.95 ?
    C26 O5 . 1.440(4) ?
    C26 C27 . 1.519(5) ?
    C26 H26A . 0.99 ?
    C26 H26B . 0.99 ?
    C27 C29 . 1.501(6) ?
    C27 C28 . 1.518(7) ?
    C27 H27 . 1.0 ?
    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 O6 . 1.225(5) ?
    C30 N4 . 1.347(5) ?
    C30 C31 . 1.467(6) ?
    C31 C32 . 1.338(6) ?
    C31 N5 . 1.386(5) ?
    C32 O7 . 1.351(6) ?
    C32 H32 . 0.95 ?
    C33 N5 . 1.272(5) ?
    C33 O7 . 1.360(5) ?
    C39 N6 . 1.290(6) ?
    C39 C42 . 1.510(7) ?
    C40 O9 . 1.345(5) ?
    C40 C41 . 1.359(6) ?
    C40 C48 . 1.413(6) ?
    C41 C42 . 1.401(6) ?
    C41 H41 . 0.95 ?
    C42 N7 . 1.323(5) ?
    C43 N7 . 1.368(5) ?
    C43 C48 . 1.406(5) ?
    C43 C44 . 1.426(5) ?
    C44 C45 . 1.367(5) ?
    C44 N8 . 1.387(5) ?
    C45 C46 . 1.401(6) ?
    C45 H45 . 0.95 ?
    C46 C47 . 1.342(7) ?
    C46 H46 . 0.95 ?
    C47 C48 . 1.423(6) ?
    C47 H47 . 0.95 ?
    C53 O10 . 1.225(4) ?
    C53 N8 . 1.358(5) ?
    C53 C56 . 1.497(5) ?
    C54 O11 . 1.349(5) ?
    C54 C55 . 1.381(6) ?
    C54 C62 . 1.417(6) ?
    C55 C56 . 1.405(5) ?
    C55 H55 . 0.95 ?
    C56 N9 . 1.314(5) ?
    C57 N9 . 1.365(5) ?
    C57 C62 . 1.404(6) ?
    C57 C58 . 1.449(6) ?
    C58 C59 . 1.385(6) ?
    C58 N10 . 1.387(5) ?
    C59 C60 . 1.384(7) ?
    C59 H59 . 0.95 ?
    C60 C61 . 1.343(6) ?
    C60 H60 . 0.95 ?
    C61 C62 . 1.414(6) ?
    C61 H61 . 0.95 ?
    C63 O11 . 1.421(5) ?
    C63 C64 . 1.541(6) ?
    C63 H63A . 0.99 ?
    C63 H63B . 0.99 ?
    C64 C66 . 1.486(7) ?
    C64 C65 . 1.505(7) ?
    C64 H64 . 1.0 ?
    C65 H65A . 0.98 ?
    C65 H65B . 0.98 ?
    C65 H65C . 0.98 ?
    C66 H66A . 0.98 ?
    C66 H66B . 0.98 ?
    C66 H66C . 0.98 ?
    C67 O12 . 1.221(5) ?
    C67 N10 . 1.342(5) ?
    C67 C68 . 1.464(6) ?
    C68 C69 . 1.321(6) ?
    C68 N11 . 1.381(5) ?
    C69 O13 . 1.363(6) ?
    C69 H69 . 0.95 ?
    C70 N11 . 1.287(6) ?
    C70 O13 . 1.348(5) ?
    C77 C79 . 1.458(17) ?
    C77 C78 . 1.531(13) ?
    C77 C80 . 1.597(19) ?
    C78 H78A . 0.98 ?
    C78 H78B . 0.98 ?
    C78 H78C . 0.98 ?
    C79 H79A . 0.98 ?
    C79 H79B . 0.98 ?
    C79 H79C . 0.98 ?
    C80 H80A . 0.98 ?
    C80 H80B . 0.98 ?
    C80 H80C . 0.98 ?
    C81 O16 . 1.356(5) ?
    C81 C82 . 1.379(6) ?
    C81 C89 . 1.426(6) ?
    C82 C83 . 1.409(6) ?
    C82 H82 . 0.95 ?
    C83 N13 . 1.309(5) ?
    C83 C94 . 1.490(5) ?
    C84 N13 . 1.369(5) ?
    C84 C89 . 1.409(5) ?
    C84 C85 . 1.423(5) ?
    C85 C86 . 1.373(5) ?
    C85 N14 . 1.398(5) ?
    C86 C87 . 1.404(6) ?
    C86 H86 . 0.95 ?
    C87 C88 . 1.364(6) ?
    C87 H87 . 0.95 ?
    C88 C89 . 1.401(6) ?
    C88 H88 . 0.95 ?
    C90 O16 . 1.445(6) ?
    C90 C91 . 1.479(9) ?
    C90 H90A . 0.99 ?
    C90 H90B . 0.99 ?
    C91 C93 . 1.495(10) ?
    C91 C92 . 1.497(9) ?
    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 O17 . 1.205(5) ?
    C94 O18 . 1.325(5) ?
    C95 O18 . 1.436(5) ?
    C95 H95A . 0.98 ?
    C95 H95B . 0.98 ?
    C95 H95C . 0.98 ?
    C96 O19 . 1.231(4) ?
    C96 N14 . 1.346(5) ?
    C96 C99 . 1.497(5) ?
    C97 O20 . 1.348(4) ?
    C97 C98 . 1.371(5) ?
    C97 C105 . 1.422(5) ?
    C98 C99 . 1.396(5) ?
    C98 H98 . 0.95 ?
    C99 N15 . 1.324(4) ?
    C100 N15 . 1.366(4) ?
    C100 C105 . 1.420(5) ?
    C100 C101 . 1.435(5) ?
    C101 C102 . 1.365(5) ?
    C101 N16 . 1.392(4) ?
    C102 C103 . 1.401(5) ?
    C102 H102 . 0.95 ?
    C103 C104 . 1.363(5) ?
    C103 H103 . 0.95 ?
    C104 C105 . 1.399(5) ?
    C104 H104 . 0.95 ?
    C106 O20 . 1.435(5) ?
    C106 C107 . 1.503(6) ?
    C106 H10C . 0.99 ?
    C106 H10D . 0.99 ?
    C107 C108 . 1.479(8) ?
    C107 C109 . 1.490(7) ?
    C107 H107 . 1.0 ?
    C108 H10E . 0.98 ?
    C108 H10F . 0.98 ?
    C108 H10G . 0.98 ?
    C109 H10H . 0.98 ?
    C109 H10I . 0.98 ?
    C109 H10J . 0.98 ?
    C110 O21 . 1.221(4) ?
    C110 N16 . 1.361(4) ?
    C110 C111 . 1.478(5) ?
    C111 C112 . 1.347(5) ?
    C111 N17 . 1.394(5) ?
    C112 O22 . 1.360(5) ?
    C112 H112 . 0.95 ?
    C113 N17 . 1.284(4) ?
    C113 O22 . 1.360(4) ?
    C119 O23 . 1.209(5) ?
    C119 N18 . 1.327(5) ?
    C119 C122 . 1.509(6) ?
    C120 O24 . 1.355(5) ?
    C120 C121 . 1.364(7) ?
    C120 C128 . 1.428(7) ?
    C121 C122 . 1.397(5) ?
    C121 H121 . 0.95 ?
    C122 N19 . 1.317(5) ?
    C123 N19 . 1.367(5) ?
    C123 C124 . 1.417(5) ?
    C123 C128 . 1.421(5) ?
    C124 C125 . 1.361(5) ?
    C124 N20 . 1.399(5) ?
    C125 C126 . 1.416(7) ?
    C125 H125 . 0.95 ?
    C126 C127 . 1.338(7) ?
    C126 H126 . 0.95 ?
    C127 C128 . 1.409(7) ?
    C127 H127 . 0.95 ?
    C129 O24 . 1.437(7) ?
    C129 C130 . 1.518(9) ?
    C129 H12D . 0.99 ?
    C129 H12E . 0.99 ?
    C130 C131 . 1.418(11) ?
    C130 C132 . 1.446(13) ?
    C130 H130 . 1.0 ?
    C131 H13D . 0.98 ?
    C131 H13E . 0.98 ?
    C131 H13F . 0.98 ?
    C132 H13G . 0.98 ?
    C132 H13H . 0.98 ?
    C132 H13I . 0.98 ?
    C133 O25 . 1.214(4) ?
    C133 N20 . 1.362(5) ?
    C133 C136 . 1.511(5) ?
    C134 O26 . 1.346(4) ?
    C134 C135 . 1.367(5) ?
    C134 C142 . 1.425(5) ?
    C135 C136 . 1.396(5) ?
    C135 H135 . 0.95 ?
    C136 N21 . 1.321(4) ?
    C137 N21 . 1.364(4) ?
    C137 C142 . 1.414(5) ?
    C137 C138 . 1.428(5) ?
    C138 C139 . 1.372(5) ?
    C138 N22 . 1.405(4) ?
    C139 C140 . 1.411(5) ?
    C139 H139 . 0.95 ?
    C140 C141 . 1.361(5) ?
    C140 H140 . 0.95 ?
    C141 C142 . 1.411(5) ?
    C141 H141 . 0.95 ?
    C143 O26 . 1.432(5) ?
    C143 C144 . 1.515(7) ?
    C143 H14A . 0.99 ?
    C143 H14B . 0.99 ?
    C144 C145 . 1.500(8) ?
    C144 C146 . 1.521(8) ?
    C144 H144 . 1.0 ?
    C145 H14C . 0.98 ?
    C145 H14D . 0.98 ?
    C145 H14E . 0.98 ?
    C146 H14F . 0.98 ?
    C146 H14G . 0.98 ?
    C146 H14H . 0.98 ?
    C147 O27 . 1.217(4) ?
    C147 N22 . 1.349(4) ?
    C147 C148 . 1.479(5) ?
    C148 C149 . 1.344(5) ?
    C148 N23 . 1.385(4) ?
    C149 O28 . 1.362(4) ?
    C149 H149 . 0.95 ?
    C150 N23 . 1.282(5) ?
    C150 O28 . 1.369(5) ?
    N2 H2A . 0.88 ?
    N4 H4 . 0.88 ?
    N6 H6A . 0.88 ?
    N8 H8A . 0.88 ?
    N10 H10 . 0.88 ?
    N14 H14 . 0.88 ?
    N16 H16 . 0.88 ?
    N18 H18D . 0.88 ?
    N20 H20 . 0.88 ?
    N22 H22A . 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
    C33 C34 N6 . . 107.0(9) ?
    C33 C34 C35 . . 109.4(11) ?
    N6 C34 C35 . . 108.6(10) ?
    C33 C34 H34 . . 110.6 ?
    N6 C34 H34 . . 110.6 ?
    C35 C34 H34 . . 110.6 ?
    C36 C35 C34 . . 115.5(8) ?
    C36 C35 H35A . . 108.4 ?
    C34 C35 H35A . . 108.4 ?
    C36 C35 H35B . . 108.4 ?
    C34 C35 H35B . . 108.4 ?
    H35A C35 H35B . . 107.5 ?
    C37 C36 C35 . . 109.8(10) ?
    C37 C36 C38 . . 112.1(8) ?
    C35 C36 C38 . . 114.7(10) ?
    C37 C36 H36 . . 106.6 ?
    C35 C36 H36 . . 106.6 ?
    C38 C36 H36 . . 106.6 ?
    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 ?
    O9 C49 C50 . . 102.9(14) ?
    O9 C49 H49A . . 111.2 ?
    C50 C49 H49A . . 111.2 ?
    O9 C49 H49B . . 111.2 ?
    C50 C49 H49B . . 111.2 ?
    H49A C49 H49B . . 109.1 ?
    C51 C50 C49 . . 126.(2) ?
    C51 C50 C52 . . 90.(2) ?
    C49 C50 C52 . . 111.(2) ?
    C51 C50 H50 . . 109.5 ?
    C49 C50 H50 . . 109.5 ?
    C52 C50 H50 . . 109.5 ?
    C50 C51 H51A . . 109.5 ?
    C50 C51 H51B . . 109.5 ?
    H51A C51 H51B . . 109.5 ?
    C50 C51 H51C . . 109.5 ?
    H51A C51 H51C . . 109.5 ?
    H51B C51 H51C . . 109.5 ?
    C50 C52 H52A . . 109.5 ?
    C50 C52 H52B . . 109.5 ?
    H52A C52 H52B . . 109.5 ?
    C50 C52 H52C . . 109.5 ?
    H52A C52 H52C . . 109.5 ?
    H52B C52 H52C . . 109.5 ?
    C70 C71 C72 . . 112.9(8) ?
    C70 C71 N12 . . 111.9(8) ?
    C72 C71 N12 . . 108.7(7) ?
    C70 C71 H71 . . 107.7 ?
    C72 C71 H71 . . 107.7 ?
    N12 C71 H71 . . 107.7 ?
    C73 C72 C71 . . 121.1(13) ?
    C73 C72 H72A . . 107.1 ?
    C71 C72 H72A . . 107.1 ?
    C73 C72 H72B . . 107.1 ?
    C71 C72 H72B . . 107.1 ?
    H72A C72 H72B . . 106.8 ?
    C72 C73 C75 . . 126.(2) ?
    C72 C73 C74 . . 104.7(13) ?
    C75 C73 C74 . . 101.4(14) ?
    C72 C73 H73 . . 107.8 ?
    C75 C73 H73 . . 107.8 ?
    C74 C73 H73 . . 107.8 ?
    C73 C74 H74A . . 109.5 ?
    C73 C74 H74B . . 109.5 ?
    H74A C74 H74B . . 109.5 ?
    C73 C74 H74C . . 109.5 ?
    H74A C74 H74C . . 109.5 ?
    H74B C74 H74C . . 109.5 ?
    C73 C75 H75A . . 109.5 ?
    C73 C75 H75B . . 109.5 ?
    H75A C75 H75B . . 109.5 ?
    C73 C75 H75C . . 109.5 ?
    H75A C75 H75C . . 109.5 ?
    H75B C75 H75C . . 109.5 ?
    C76 N12 C71 . . 118.8(9) ?
    C76 N12 H12 . . 120.6 ?
    C71 N12 H12 . . 120.6 ?
    C77 O15 C76 . . 112.3(8) ?
    N6 C34B C35B . . 113.0(16) ?
    N6 C34B C33 . . 104.4(11) ?
    C35B C34B C33 . . 104.1(13) ?
    N6 C34B H34B . . 111.6 ?
    C35B C34B H34B . . 111.6 ?
    C33 C34B H34B . . 111.6 ?
    C34B C35B C36B . . 118.0(12) ?
    C34B C35B H35C . . 107.8 ?
    C36B C35B H35C . . 107.8 ?
    C34B C35B H35D . . 107.8 ?
    C36B C35B H35D . . 107.8 ?
    H35C C35B H35D . . 107.2 ?
    C37B C36B C35B . . 112.3(13) ?
    C37B C36B C38B . . 107.3(11) ?
    C35B C36B C38B . . 108.7(11) ?
    C37B C36B H36B . . 109.5 ?
    C35B C36B H36B . . 109.5 ?
    C38B C36B H36B . . 109.5 ?
    C36B C37B H37D . . 109.5 ?
    C36B C37B H37E . . 109.5 ?
    H37D C37B H37E . . 109.5 ?
    C36B C37B H37F . . 109.5 ?
    H37D C37B H37F . . 109.5 ?
    H37E C37B H37F . . 109.5 ?
    C36B C38B H38D . . 109.5 ?
    C36B C38B H38E . . 109.5 ?
    H38D C38B H38E . . 109.5 ?
    C36B C38B H38F . . 109.5 ?
    H38D C38B H38F . . 109.5 ?
    H38E C38B H38F . . 109.5 ?
    O9 C49B C50B . . 110.3(18) ?
    O9 C49B H49C . . 109.6 ?
    C50B C49B H49C . . 109.6 ?
    O9 C49B H49D . . 109.6 ?
    C50B C49B H49D . . 109.6 ?
    H49C C49B H49D . . 108.1 ?
    C51B C50B C52B . . 115.(3) ?
    C51B C50B C49B . . 114.(3) ?
    C52B C50B C49B . . 121.(3) ?
    C51B C50B H50B . . 100.7 ?
    C52B C50B H50B . . 100.7 ?
    C49B C50B H50B . . 100.7 ?
    C50B C51B H51D . . 109.5 ?
    C50B C51B H51E . . 109.5 ?
    H51D C51B H51E . . 109.5 ?
    C50B C51B H51F . . 109.5 ?
    H51D C51B H51F . . 109.5 ?
    H51E C51B H51F . . 109.5 ?
    C50B C52B H52D . . 109.5 ?
    C50B C52B H52E . . 109.5 ?
    H52D C52B H52E . . 109.5 ?
    C50B C52B H52F . . 109.5 ?
    H52D C52B H52F . . 109.5 ?
    H52E C52B H52F . . 109.5 ?
    N12B C71B C72B . . 102.2(12) ?
    N12B C71B C70 . . 87.8(12) ?
    C72B C71B C70 . . 87.0(13) ?
    N12B C71B H71B . . 123.3 ?
    C72B C71B H71B . . 123.3 ?
    C70 C71B H71B . . 123.3 ?
    C73B C72B C71B . . 109.9(11) ?
    C73B C72B H72C . . 109.7 ?
    C71B C72B H72C . . 109.7 ?
    C73B C72B H72D . . 109.7 ?
    C71B C72B H72D . . 109.7 ?
    H72C C72B H72D . . 108.2 ?
    C72B C73B C75B . . 113.2(12) ?
    C72B C73B C74B . . 102.8(11) ?
    C75B C73B C74B . . 98.6(10) ?
    C72B C73B H73B . . 113.6 ?
    C75B C73B H73B . . 113.6 ?
    C74B C73B H73B . . 113.6 ?
    C73B C74B H74D . . 109.5 ?
    C73B C74B H74E . . 109.5 ?
    H74D C74B H74E . . 109.5 ?
    C73B C74B H74F . . 109.5 ?
    H74D C74B H74F . . 109.5 ?
    H74E C74B H74F . . 109.5 ?
    C73B C75B H75D . . 109.5 ?
    C73B C75B H75E . . 109.5 ?
    H75D C75B H75E . . 109.5 ?
    C73B C75B H75F . . 109.5 ?
    H75D C75B H75F . . 109.5 ?
    H75E C75B H75F . . 109.5 ?
    C76 N12B C71B . . 102.7(12) ?
    C76 N12B H12G . . 128.6 ?
    C71B N12B H12G . . 128.6 ?
    C76 O15B C77 . . 118.8(9) ?
    N18 C114 C115 . . 115.9(7) ?
    N18 C114 C113 . . 101.9(5) ?
    C115 C114 C113 . . 108.9(6) ?
    N18 C114 H114 . . 109.9 ?
    C115 C114 H114 . . 109.9 ?
    C113 C114 H114 . . 109.9 ?
    C114 C115 C116 . . 116.6(8) ?
    C114 C115 H11A . . 108.1 ?
    C116 C115 H11A . . 108.1 ?
    C114 C115 H11B . . 108.1 ?
    C116 C115 H11B . . 108.1 ?
    H11A C115 H11B . . 107.3 ?
    C117 C116 C115 . . 109.7(11) ?
    C117 C116 C118 . . 112.0(12) ?
    C115 C116 C118 . . 112.3(11) ?
    C117 C116 H116 . . 107.6 ?
    C115 C116 H116 . . 107.6 ?
    C118 C116 H116 . . 107.6 ?
    C116 C117 H11C . . 109.5 ?
    C116 C117 H11D . . 109.5 ?
    H11C C117 H11D . . 109.5 ?
    C116 C117 H11E . . 109.5 ?
    H11C C117 H11E . . 109.5 ?
    H11D C117 H11E . . 109.5 ?
    C116 C118 H11F . . 109.5 ?
    C116 C118 H11G . . 109.5 ?
    H11F C118 H11G . . 109.5 ?
    C116 C118 H11H . . 109.5 ?
    H11F C118 H11H . . 109.5 ?
    H11G C118 H11H . . 109.5 ?
    N24 C151 C150 . . 108.0(9) ?
    N24 C151 C152 . . 107.6(10) ?
    C150 C151 C152 . . 110.1(11) ?
    N24 C151 H151 . . 110.4 ?
    C150 C151 H151 . . 110.4 ?
    C152 C151 H151 . . 110.4 ?
    C151 C152 C153 . . 116.1(13) ?
    C151 C152 H52G . . 108.3 ?
    C153 C152 H52G . . 108.3 ?
    C151 C152 H52H . . 108.3 ?
    C153 C152 H52H . . 108.3 ?
    H52G C152 H52H . . 107.4 ?
    C155 C153 C154 . . 109.0(15) ?
    C155 C153 C152 . . 107.9(17) ?
    C154 C153 C152 . . 109.1(17) ?
    C155 C153 H153 . . 110.3 ?
    C154 C153 H153 . . 110.3 ?
    C152 C153 H153 . . 110.3 ?
    C153 C154 H54A . . 109.5 ?
    C153 C154 H54B . . 109.5 ?
    H54A C154 H54B . . 109.5 ?
    C153 C154 H54C . . 109.5 ?
    H54A C154 H54C . . 109.5 ?
    H54B C154 H54C . . 109.5 ?
    C153 C155 H15F . . 109.5 ?
    C153 C155 H15G . . 109.5 ?
    H15F C155 H15G . . 109.5 ?
    C153 C155 H15H . . 109.5 ?
    H15F C155 H15H . . 109.5 ?
    H15G C155 H15H . . 109.5 ?
    C151 N24 C156 . . 129.8(17) ?
    C151 N24 H24A . . 115.1 ?
    C156 N24 H24A . . 115.1 ?
    O29 C156 O30 . . 137.5(19) ?
    O29 C156 N24 . . 121.(2) ?
    O30 C156 N24 . . 100.(3) ?
    C156 O30 C157 . . 112.7(13) ?
    C158 C157 O30 . . 113.4(12) ?
    C158 C157 C160 . . 108.8(10) ?
    O30 C157 C160 . . 102.3(10) ?
    C158 C157 C159 . . 112.4(14) ?
    O30 C157 C159 . . 109.1(12) ?
    C160 C157 C159 . . 110.3(14) ?
    C157 C158 H15I . . 109.5 ?
    C157 C158 H15J . . 109.5 ?
    H15I C158 H15J . . 109.5 ?
    C157 C158 H15K . . 109.5 ?
    H15I C158 H15K . . 109.5 ?
    H15J C158 H15K . . 109.5 ?
    C157 C159 H15L . . 109.5 ?
    C157 C159 H15M . . 109.5 ?
    H15L C159 H15M . . 109.5 ?
    C157 C159 H15N . . 109.5 ?
    H15L C159 H15N . . 109.5 ?
    H15M C159 H15N . . 109.5 ?
    C157 C160 H60A . . 109.5 ?
    C157 C160 H60B . . 109.5 ?
    H60A C160 H60B . . 109.5 ?
    C157 C160 H60C . . 109.5 ?
    H60A C160 H60C . . 109.5 ?
    H60B C160 H60C . . 109.5 ?
    C113 C14B C15B . . 108.7(9) ?
    C113 C14B N18 . . 106.1(8) ?
    C15B C14B N18 . . 114.0(7) ?
    C113 C14B H14I . . 109.3 ?
    C15B C14B H14I . . 109.3 ?
    N18 C14B H14I . . 109.3 ?
    C14B C15B C16B . . 113.1(9) ?
    C14B C15B H15O . . 109.0 ?
    C16B C15B H15O . . 109.0 ?
    C14B C15B H15P . . 109.0 ?
    C16B C15B H15P . . 109.0 ?
    H15O C15B H15P . . 107.8 ?
    C17B C16B C18B . . 108.5(13) ?
    C17B C16B C15B . . 111.4(15) ?
    C18B C16B C15B . . 108.8(12) ?
    C17B C16B H16B . . 109.4 ?
    C18B C16B H16B . . 109.4 ?
    C15B C16B H16B . . 109.4 ?
    C16B C17B H17A . . 109.5 ?
    C16B C17B H17B . . 109.5 ?
    H17A C17B H17B . . 109.5 ?
    C16B C17B H17C . . 109.5 ?
    H17A C17B H17C . . 109.5 ?
    H17B C17B H17C . . 109.5 ?
    C16B C18B H18A . . 109.5 ?
    C16B C18B H18B . . 109.5 ?
    H18A C18B H18B . . 109.5 ?
    C16B C18B H18C . . 109.5 ?
    H18A C18B H18C . . 109.5 ?
    H18B C18B H18C . . 109.5 ?
    C52C C51C N24B . . 118.(2) ?
    C52C C51C C150 . . 107.(2) ?
    N24B C51C C150 . . 99.7(14) ?
    C52C C51C H51G . . 110.7 ?
    N24B C51C H51G . . 110.7 ?
    C150 C51C H51G . . 110.7 ?
    C51C C52C C53C . . 111.(3) ?
    C51C C52C H52I . . 109.5 ?
    C53C C52C H52I . . 109.5 ?
    C51C C52C H52J . . 109.5 ?
    C53C C52C H52J . . 109.5 ?
    H52I C52C H52J . . 108.1 ?
    C55C C53C C52C . . 110.(2) ?
    C55C C53C C54C . . 117.(2) ?
    C52C C53C C54C . . 102.(2) ?
    C55C C53C H53C . . 109.1 ?
    C52C C53C H53C . . 109.1 ?
    C54C C53C H53C . . 109.1 ?
    C53C C54C H54D . . 109.5 ?
    C53C C54C H54E . . 109.5 ?
    H54D C54C H54E . . 109.5 ?
    C53C C54C H54F . . 109.5 ?
    H54D C54C H54F . . 109.5 ?
    H54E C54C H54F . . 109.5 ?
    C53C C55C H55A . . 109.5 ?
    C53C C55C H55B . . 109.5 ?
    H55A C55C H55B . . 109.5 ?
    C53C C55C H55C . . 109.5 ?
    H55A C55C H55C . . 109.5 ?
    H55B C55C H55C . . 109.5 ?
    C51C N24B C56C . . 122.(3) ?
    C51C N24B H24B . . 119.0 ?
    C56C N24B H24B . . 119.0 ?
    O29B C56C O30B . . 150.(4) ?
    O29B C56C N24B . . 101.(4) ?
    O30B C56C N24B . . 96.(4) ?
    C56C O30B C57C . . 109.(3) ?
    C58C C57C O30B . . 117.(3) ?
    C58C C57C C59C . . 113.(2) ?
    O30B C57C C59C . . 105.(2) ?
    C58C C57C C60C . . 112.5(16) ?
    O30B C57C C60C . . 99.9(18) ?
    C59C C57C C60C . . 109.(2) ?
    C57C C58C H58A . . 109.5 ?
    C57C C58C H58B . . 109.5 ?
    H58A C58C H58B . . 109.5 ?
    C57C C58C H58C . . 109.5 ?
    H58A C58C H58C . . 109.5 ?
    H58B C58C H58C . . 109.5 ?
    C57C C59C H59A . . 109.5 ?
    C57C C59C H59B . . 109.5 ?
    H59A C59C H59B . . 109.5 ?
    C57C C59C H59C . . 109.5 ?
    H59A C59C H59C . . 109.5 ?
    H59B C59C H59C . . 109.5 ?
    C57C C60C H60D . . 109.5 ?
    C57C C60C H60E . . 109.5 ?
    H60D C60C H60E . . 109.5 ?
    C57C C60C H60F . . 109.5 ?
    H60D C60C H60F . . 109.5 ?
    H60E C60C H60F . . 109.5 ?
    O1 C1 C2 . . 125.8(3) ?
    O1 C1 C9 . . 114.7(4) ?
    C2 C1 C9 . . 119.5(3) ?
    C1 C2 C3 . . 119.0(3) ?
    C1 C2 H2 . . 120.5 ?
    C3 C2 H2 . . 120.5 ?
    N1 C3 C2 . . 124.6(4) ?
    N1 C3 C14 . . 118.2(3) ?
    C2 C3 C14 . . 117.3(3) ?
    N1 C4 C9 . . 123.7(3) ?
    N1 C4 C5 . . 117.4(3) ?
    C9 C4 C5 . . 118.9(3) ?
    C6 C5 N2 . . 125.7(3) ?
    C6 C5 C4 . . 119.8(3) ?
    N2 C5 C4 . . 114.5(3) ?
    C5 C6 C7 . . 120.6(3) ?
    C5 C6 H6 . . 119.7 ?
    C7 C6 H6 . . 119.7 ?
    C8 C7 C6 . . 120.8(4) ?
    C8 C7 H7 . . 119.6 ?
    C6 C7 H7 . . 119.6 ?
    C7 C8 C9 . . 120.3(3) ?
    C7 C8 H8 . . 119.9 ?
    C9 C8 H8 . . 119.9 ?
    C8 C9 C4 . . 119.4(3) ?
    C8 C9 C1 . . 124.2(3) ?
    C4 C9 C1 . . 116.4(3) ?
    O1 C10 C11 . . 108.9(5) ?
    O1 C10 H10A . . 109.9 ?
    C11 C10 H10A . . 109.9 ?
    O1 C10 H10B . . 109.9 ?
    C11 C10 H10B . . 109.9 ?
    H10A C10 H10B . . 108.3 ?
    C13 C11 C10 . . 111.8(7) ?
    C13 C11 C12 . . 110.2(7) ?
    C10 C11 C12 . . 106.7(6) ?
    C13 C11 H11 . . 109.4 ?
    C10 C11 H11 . . 109.4 ?
    C12 C11 H11 . . 109.4 ?
    C11 C12 H12A . . 109.5 ?
    C11 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    C11 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
    C11 C13 H13A . . 109.5 ?
    C11 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 109.5 ?
    C11 C13 H13C . . 109.5 ?
    H13A C13 H13C . . 109.5 ?
    H13B C13 H13C . . 109.5 ?
    O2 C14 O3 . . 123.6(4) ?
    O2 C14 C3 . . 122.6(4) ?
    O3 C14 C3 . . 113.8(3) ?
    O3 C15 H15A . . 109.5 ?
    O3 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    O3 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    O4 C16 N2 . . 124.7(3) ?
    O4 C16 C19 . . 121.6(3) ?
    N2 C16 C19 . . 113.6(3) ?
    O5 C17 C18 . . 125.0(3) ?
    O5 C17 C25 . . 115.2(3) ?
    C18 C17 C25 . . 119.8(3) ?
    C17 C18 C19 . . 117.9(3) ?
    C17 C18 H18 . . 121.1 ?
    C19 C18 H18 . . 121.1 ?
    N3 C19 C18 . . 125.1(3) ?
    N3 C19 C16 . . 116.6(3) ?
    C18 C19 C16 . . 118.1(3) ?
    N3 C20 C25 . . 123.5(3) ?
    N3 C20 C21 . . 118.1(3) ?
    C25 C20 C21 . . 118.4(3) ?
    C22 C21 N4 . . 124.9(3) ?
    C22 C21 C20 . . 120.1(3) ?
    N4 C21 C20 . . 114.9(3) ?
    C21 C22 C23 . . 119.8(3) ?
    C21 C22 H22 . . 120.1 ?
    C23 C22 H22 . . 120.1 ?
    C24 C23 C22 . . 122.2(4) ?
    C24 C23 H23 . . 118.9 ?
    C22 C23 H23 . . 118.9 ?
    C23 C24 C25 . . 119.2(4) ?
    C23 C24 H24 . . 120.4 ?
    C25 C24 H24 . . 120.4 ?
    C20 C25 C24 . . 120.2(3) ?
    C20 C25 C17 . . 116.8(3) ?
    C24 C25 C17 . . 123.0(3) ?
    O5 C26 C27 . . 107.1(3) ?
    O5 C26 H26A . . 110.3 ?
    C27 C26 H26A . . 110.3 ?
    O5 C26 H26B . . 110.3 ?
    C27 C26 H26B . . 110.3 ?
    H26A C26 H26B . . 108.6 ?
    C29 C27 C28 . . 110.7(4) ?
    C29 C27 C26 . . 111.0(3) ?
    C28 C27 C26 . . 112.1(4) ?
    C29 C27 H27 . . 107.6 ?
    C28 C27 H27 . . 107.6 ?
    C26 C27 H27 . . 107.6 ?
    C27 C28 H28A . . 109.5 ?
    C27 C28 H28B . . 109.5 ?
    H28A C28 H28B . . 109.5 ?
    C27 C28 H28C . . 109.5 ?
    H28A C28 H28C . . 109.5 ?
    H28B C28 H28C . . 109.5 ?
    C27 C29 H29A . . 109.5 ?
    C27 C29 H29B . . 109.5 ?
    H29A C29 H29B . . 109.5 ?
    C27 C29 H29C . . 109.5 ?
    H29A C29 H29C . . 109.5 ?
    H29B C29 H29C . . 109.5 ?
    O6 C30 N4 . . 125.9(4) ?
    O6 C30 C31 . . 121.4(4) ?
    N4 C30 C31 . . 112.6(4) ?
    C32 C31 N5 . . 108.5(4) ?
    C32 C31 C30 . . 127.7(4) ?
    N5 C31 C30 . . 123.9(3) ?
    C31 C32 O7 . . 108.3(5) ?
    C31 C32 H32 . . 125.9 ?
    O7 C32 H32 . . 125.9 ?
    N5 C33 O7 . . 113.5(4) ?
    N5 C33 C34 . . 128.7(6) ?
    O7 C33 C34 . . 117.4(7) ?
    N5 C33 C34B . . 127.8(7) ?
    O7 C33 C34B . . 117.2(8) ?
    N6 C39 O8 . . 116.2(5) ?
    N6 C39 O8B . . 118.5(5) ?
    N6 C39 C42 . . 119.3(4) ?
    O8 C39 C42 . . 118.5(5) ?
    O8B C39 C42 . . 109.2(5) ?
    O9 C40 C41 . . 124.8(4) ?
    O9 C40 C48 . . 115.7(4) ?
    C41 C40 C48 . . 119.5(4) ?
    C40 C41 C42 . . 118.2(4) ?
    C40 C41 H41 . . 120.9 ?
    C42 C41 H41 . . 120.9 ?
    N7 C42 C41 . . 125.1(4) ?
    N7 C42 C39 . . 118.1(4) ?
    C41 C42 C39 . . 116.8(4) ?
    N7 C43 C48 . . 122.6(3) ?
    N7 C43 C44 . . 118.5(3) ?
    C48 C43 C44 . . 118.9(3) ?
    C45 C44 N8 . . 124.1(4) ?
    C45 C44 C43 . . 119.7(4) ?
    N8 C44 C43 . . 116.2(3) ?
    C44 C45 C46 . . 120.2(4) ?
    C44 C45 H45 . . 119.9 ?
    C46 C45 H45 . . 119.9 ?
    C47 C46 C45 . . 121.9(4) ?
    C47 C46 H46 . . 119.1 ?
    C45 C46 H46 . . 119.1 ?
    C46 C47 C48 . . 119.6(4) ?
    C46 C47 H47 . . 120.2 ?
    C48 C47 H47 . . 120.2 ?
    C43 C48 C40 . . 117.9(4) ?
    C43 C48 C47 . . 119.5(4) ?
    C40 C48 C47 . . 122.6(4) ?
    O10 C53 N8 . . 123.8(4) ?
    O10 C53 C56 . . 121.6(3) ?
    N8 C53 C56 . . 114.7(3) ?
    O11 C54 C55 . . 125.1(4) ?
    O11 C54 C62 . . 114.3(4) ?
    C55 C54 C62 . . 120.6(4) ?
    C54 C55 C56 . . 117.9(4) ?
    C54 C55 H55 . . 121.0 ?
    C56 C55 H55 . . 121.0 ?
    N9 C56 C55 . . 124.2(4) ?
    N9 C56 C53 . . 117.1(3) ?
    C55 C56 C53 . . 118.7(3) ?
    N9 C57 C62 . . 124.8(4) ?
    N9 C57 C58 . . 117.3(4) ?
    C62 C57 C58 . . 117.9(4) ?
    C59 C58 N10 . . 126.3(4) ?
    C59 C58 C57 . . 118.7(4) ?
    N10 C58 C57 . . 114.9(3) ?
    C60 C59 C58 . . 121.3(4) ?
    C60 C59 H59 . . 119.3 ?
    C58 C59 H59 . . 119.3 ?
    C61 C60 C59 . . 121.2(4) ?
    C61 C60 H60 . . 119.4 ?
    C59 C60 H60 . . 119.4 ?
    C60 C61 C62 . . 120.3(4) ?
    C60 C61 H61 . . 119.9 ?
    C62 C61 H61 . . 119.9 ?
    C57 C62 C61 . . 120.4(4) ?
    C57 C62 C54 . . 115.3(4) ?
    C61 C62 C54 . . 124.2(4) ?
    O11 C63 C64 . . 106.8(4) ?
    O11 C63 H63A . . 110.4 ?
    C64 C63 H63A . . 110.4 ?
    O11 C63 H63B . . 110.4 ?
    C64 C63 H63B . . 110.4 ?
    H63A C63 H63B . . 108.6 ?
    C66 C64 C65 . . 112.7(5) ?
    C66 C64 C63 . . 113.9(4) ?
    C65 C64 C63 . . 107.7(4) ?
    C66 C64 H64 . . 107.4 ?
    C65 C64 H64 . . 107.4 ?
    C63 C64 H64 . . 107.4 ?
    C64 C65 H65A . . 109.5 ?
    C64 C65 H65B . . 109.5 ?
    H65A C65 H65B . . 109.5 ?
    C64 C65 H65C . . 109.5 ?
    H65A C65 H65C . . 109.5 ?
    H65B C65 H65C . . 109.5 ?
    C64 C66 H66A . . 109.5 ?
    C64 C66 H66B . . 109.5 ?
    H66A C66 H66B . . 109.5 ?
    C64 C66 H66C . . 109.5 ?
    H66A C66 H66C . . 109.5 ?
    H66B C66 H66C . . 109.5 ?
    O12 C67 N10 . . 125.1(5) ?
    O12 C67 C68 . . 120.8(4) ?
    N10 C67 C68 . . 114.1(4) ?
    C69 C68 N11 . . 109.6(5) ?
    C69 C68 C67 . . 124.5(4) ?
    N11 C68 C67 . . 125.8(4) ?
    C68 C69 O13 . . 107.5(4) ?
    C68 C69 H69 . . 126.2 ?
    O13 C69 H69 . . 126.2 ?
    N11 C70 O13 . . 112.9(5) ?
    N11 C70 C71 . . 133.8(5) ?
    O13 C70 C71 . . 113.3(5) ?
    N11 C70 C71B . . 123.3(6) ?
    O13 C70 C71B . . 123.5(6) ?
    O14 C76 N12 . . 129.9(9) ?
    O14B C76 N12B . . 118.6(9) ?
    O14B C76 O15B . . 121.6(8) ?
    N12B C76 O15B . . 113.2(8) ?
    O14 C76 O15 . . 116.5(9) ?
    N12 C76 O15 . . 103.6(7) ?
    O15 C77 C79 . . 121.1(11) ?
    O15 C77 C78 . . 119.3(10) ?
    C79 C77 C78 . . 108.4(13) ?
    C79 C77 O15B . . 102.0(12) ?
    C78 C77 O15B . . 82.9(8) ?
    O15 C77 C80 . . 81.7(12) ?
    C79 C77 C80 . . 107.8(11) ?
    C78 C77 C80 . . 115.3(14) ?
    O15B C77 C80 . . 136.7(13) ?
    C77 C78 H78A . . 109.5 ?
    C77 C78 H78B . . 109.5 ?
    H78A C78 H78B . . 109.5 ?
    C77 C78 H78C . . 109.5 ?
    H78A C78 H78C . . 109.5 ?
    H78B C78 H78C . . 109.5 ?
    C77 C79 H79A . . 109.5 ?
    C77 C79 H79B . . 109.5 ?
    H79A C79 H79B . . 109.5 ?
    C77 C79 H79C . . 109.5 ?
    H79A C79 H79C . . 109.5 ?
    H79B C79 H79C . . 109.5 ?
    C77 C80 H80A . . 109.5 ?
    C77 C80 H80B . . 109.5 ?
    H80A C80 H80B . . 109.5 ?
    C77 C80 H80C . . 109.5 ?
    H80A C80 H80C . . 109.5 ?
    H80B C80 H80C . . 109.5 ?
    O16 C81 C82 . . 125.7(4) ?
    O16 C81 C89 . . 115.3(4) ?
    C82 C81 C89 . . 119.0(4) ?
    C81 C82 C83 . . 118.4(4) ?
    C81 C82 H82 . . 120.8 ?
    C83 C82 H82 . . 120.8 ?
    N13 C83 C82 . . 125.2(4) ?
    N13 C83 C94 . . 118.1(4) ?
    C82 C83 C94 . . 116.7(4) ?
    N13 C84 C89 . . 123.9(4) ?
    N13 C84 C85 . . 116.8(3) ?
    C89 C84 C85 . . 119.2(3) ?
    C86 C85 N14 . . 125.2(4) ?
    C86 C85 C84 . . 119.6(4) ?
    N14 C85 C84 . . 115.2(3) ?
    C85 C86 C87 . . 120.2(4) ?
    C85 C86 H86 . . 119.9 ?
    C87 C86 H86 . . 119.9 ?
    C88 C87 C86 . . 121.2(4) ?
    C88 C87 H87 . . 119.4 ?
    C86 C87 H87 . . 119.4 ?
    C87 C88 C89 . . 120.0(4) ?
    C87 C88 H88 . . 120.0 ?
    C89 C88 H88 . . 120.0 ?
    C88 C89 C84 . . 119.7(4) ?
    C88 C89 C81 . . 123.3(4) ?
    C84 C89 C81 . . 116.9(4) ?
    O16 C90 C91 . . 113.6(5) ?
    O16 C90 H90A . . 108.8 ?
    C91 C90 H90A . . 108.8 ?
    O16 C90 H90B . . 108.8 ?
    C91 C90 H90B . . 108.8 ?
    H90A C90 H90B . . 107.7 ?
    C90 C91 C93 . . 110.9(6) ?
    C90 C91 C92 . . 109.4(7) ?
    C93 C91 C92 . . 112.5(7) ?
    C90 C91 H91 . . 108.0 ?
    C93 C91 H91 . . 108.0 ?
    C92 C91 H91 . . 108.0 ?
    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 ?
    O17 C94 O18 . . 123.1(4) ?
    O17 C94 C83 . . 123.0(4) ?
    O18 C94 C83 . . 113.9(3) ?
    O18 C95 H95A . . 109.5 ?
    O18 C95 H95B . . 109.5 ?
    H95A C95 H95B . . 109.5 ?
    O18 C95 H95C . . 109.5 ?
    H95A C95 H95C . . 109.5 ?
    H95B C95 H95C . . 109.5 ?
    O19 C96 N14 . . 124.8(4) ?
    O19 C96 C99 . . 121.5(3) ?
    N14 C96 C99 . . 113.7(3) ?
    O20 C97 C98 . . 125.6(3) ?
    O20 C97 C105 . . 115.0(3) ?
    C98 C97 C105 . . 119.3(3) ?
    C97 C98 C99 . . 119.0(3) ?
    C97 C98 H98 . . 120.5 ?
    C99 C98 H98 . . 120.5 ?
    N15 C99 C98 . . 124.6(3) ?
    N15 C99 C96 . . 117.3(3) ?
    C98 C99 C96 . . 118.1(3) ?
    N15 C100 C105 . . 123.2(3) ?
    N15 C100 C101 . . 118.3(3) ?
    C105 C100 C101 . . 118.5(3) ?
    C102 C101 N16 . . 124.6(3) ?
    C102 C101 C100 . . 119.7(3) ?
    N16 C101 C100 . . 115.7(3) ?
    C101 C102 C103 . . 120.4(3) ?
    C101 C102 H102 . . 119.8 ?
    C103 C102 H102 . . 119.8 ?
    C104 C103 C102 . . 121.6(4) ?
    C104 C103 H103 . . 119.2 ?
    C102 C103 H103 . . 119.2 ?
    C103 C104 C105 . . 119.7(3) ?
    C103 C104 H104 . . 120.2 ?
    C105 C104 H104 . . 120.2 ?
    C104 C105 C100 . . 120.0(3) ?
    C104 C105 C97 . . 123.1(3) ?
    C100 C105 C97 . . 116.9(3) ?
    O20 C106 C107 . . 108.5(4) ?
    O20 C106 H10C . . 110.0 ?
    C107 C106 H10C . . 110.0 ?
    O20 C106 H10D . . 110.0 ?
    C107 C106 H10D . . 110.0 ?
    H10C C106 H10D . . 108.4 ?
    C108 C107 C109 . . 112.7(5) ?
    C108 C107 C106 . . 111.1(4) ?
    C109 C107 C106 . . 107.7(5) ?
    C108 C107 H107 . . 108.4 ?
    C109 C107 H107 . . 108.4 ?
    C106 C107 H107 . . 108.4 ?
    C107 C108 H10E . . 109.5 ?
    C107 C108 H10F . . 109.5 ?
    H10E C108 H10F . . 109.5 ?
    C107 C108 H10G . . 109.5 ?
    H10E C108 H10G . . 109.5 ?
    H10F C108 H10G . . 109.5 ?
    C107 C109 H10H . . 109.5 ?
    C107 C109 H10I . . 109.5 ?
    H10H C109 H10I . . 109.5 ?
    C107 C109 H10J . . 109.5 ?
    H10H C109 H10J . . 109.5 ?
    H10I C109 H10J . . 109.5 ?
    O21 C110 N16 . . 124.6(3) ?
    O21 C110 C111 . . 120.8(3) ?
    N16 C110 C111 . . 114.6(3) ?
    C112 C111 N17 . . 109.4(3) ?
    C112 C111 C110 . . 126.7(3) ?
    N17 C111 C110 . . 124.0(3) ?
    C111 C112 O22 . . 107.4(3) ?
    C111 C112 H112 . . 126.3 ?
    O22 C112 H112 . . 126.3 ?
    N17 C113 C14B . . 125.5(5) ?
    N17 C113 O22 . . 113.8(3) ?
    C14B C113 O22 . . 118.5(5) ?
    N17 C113 C114 . . 128.4(4) ?
    O22 C113 C114 . . 117.4(4) ?
    O23 C119 N18 . . 124.4(4) ?
    O23 C119 C122 . . 119.6(4) ?
    N18 C119 C122 . . 116.0(3) ?
    O24 C120 C121 . . 126.1(5) ?
    O24 C120 C128 . . 113.7(5) ?
    C121 C120 C128 . . 120.2(4) ?
    C120 C121 C122 . . 117.7(4) ?
    C120 C121 H121 . . 121.2 ?
    C122 C121 H121 . . 121.2 ?
    N19 C122 C121 . . 125.7(4) ?
    N19 C122 C119 . . 117.8(3) ?
    C121 C122 C119 . . 116.5(4) ?
    N19 C123 C124 . . 118.4(3) ?
    N19 C123 C128 . . 122.5(4) ?
    C124 C123 C128 . . 119.1(4) ?
    C125 C124 N20 . . 123.5(4) ?
    C125 C124 C123 . . 120.6(4) ?
    N20 C124 C123 . . 115.8(3) ?
    C124 C125 C126 . . 118.9(5) ?
    C124 C125 H125 . . 120.6 ?
    C126 C125 H125 . . 120.6 ?
    C127 C126 C125 . . 122.5(5) ?
    C127 C126 H126 . . 118.8 ?
    C125 C126 H126 . . 118.8 ?
    C126 C127 C128 . . 120.0(5) ?
    C126 C127 H127 . . 120.0 ?
    C128 C127 H127 . . 120.0 ?
    C127 C128 C123 . . 118.9(5) ?
    C127 C128 C120 . . 124.3(4) ?
    C123 C128 C120 . . 116.8(4) ?
    O24 C129 C130 . . 108.8(7) ?
    O24 C129 H12D . . 109.9 ?
    C130 C129 H12D . . 109.9 ?
    O24 C129 H12E . . 109.9 ?
    C130 C129 H12E . . 109.9 ?
    H12D C129 H12E . . 108.3 ?
    C131 C130 C132 . . 117.5(11) ?
    C131 C130 C129 . . 110.3(6) ?
    C132 C130 C129 . . 112.4(7) ?
    C131 C130 H130 . . 105.2 ?
    C132 C130 H130 . . 105.2 ?
    C129 C130 H130 . . 105.2 ?
    C130 C131 H13D . . 109.5 ?
    C130 C131 H13E . . 109.5 ?
    H13D C131 H13E . . 109.5 ?
    C130 C131 H13F . . 109.5 ?
    H13D C131 H13F . . 109.5 ?
    H13E C131 H13F . . 109.5 ?
    C130 C132 H13G . . 109.5 ?
    C130 C132 H13H . . 109.5 ?
    H13G C132 H13H . . 109.5 ?
    C130 C132 H13I . . 109.5 ?
    H13G C132 H13I . . 109.5 ?
    H13H C132 H13I . . 109.5 ?
    O25 C133 N20 . . 125.4(4) ?
    O25 C133 C136 . . 122.3(3) ?
    N20 C133 C136 . . 112.3(3) ?
    O26 C134 C135 . . 125.4(3) ?
    O26 C134 C142 . . 114.7(3) ?
    C135 C134 C142 . . 119.9(3) ?
    C134 C135 C136 . . 118.9(3) ?
    C134 C135 H135 . . 120.5 ?
    C136 C135 H135 . . 120.5 ?
    N21 C136 C135 . . 124.0(3) ?
    N21 C136 C133 . . 115.6(3) ?
    C135 C136 C133 . . 120.3(3) ?
    N21 C137 C142 . . 123.5(3) ?
    N21 C137 C138 . . 117.3(3) ?
    C142 C137 C138 . . 119.1(3) ?
    C139 C138 N22 . . 125.8(3) ?
    C139 C138 C137 . . 120.6(3) ?
    N22 C138 C137 . . 113.6(3) ?
    C138 C139 C140 . . 118.9(3) ?
    C138 C139 H139 . . 120.5 ?
    C140 C139 H139 . . 120.5 ?
    C141 C140 C139 . . 122.1(4) ?
    C141 C140 H140 . . 118.9 ?
    C139 C140 H140 . . 118.9 ?
    C140 C141 C142 . . 119.9(3) ?
    C140 C141 H141 . . 120.1 ?
    C142 C141 H141 . . 120.1 ?
    C141 C142 C137 . . 119.3(3) ?
    C141 C142 C134 . . 124.5(3) ?
    C137 C142 C134 . . 116.2(3) ?
    O26 C143 C144 . . 108.3(4) ?
    O26 C143 H14A . . 110.0 ?
    C144 C143 H14A . . 110.0 ?
    O26 C143 H14B . . 110.0 ?
    C144 C143 H14B . . 110.0 ?
    H14A C143 H14B . . 108.4 ?
    C145 C144 C143 . . 109.2(6) ?
    C145 C144 C146 . . 110.5(6) ?
    C143 C144 C146 . . 110.7(4) ?
    C145 C144 H144 . . 108.8 ?
    C143 C144 H144 . . 108.8 ?
    C146 C144 H144 . . 108.8 ?
    C144 C145 H14C . . 109.5 ?
    C144 C145 H14D . . 109.5 ?
    H14C C145 H14D . . 109.5 ?
    C144 C145 H14E . . 109.5 ?
    H14C C145 H14E . . 109.5 ?
    H14D C145 H14E . . 109.5 ?
    C144 C146 H14F . . 109.5 ?
    C144 C146 H14G . . 109.5 ?
    H14F C146 H14G . . 109.5 ?
    C144 C146 H14H . . 109.5 ?
    H14F C146 H14H . . 109.5 ?
    H14G C146 H14H . . 109.5 ?
    O27 C147 N22 . . 124.0(3) ?
    O27 C147 C148 . . 123.8(3) ?
    N22 C147 C148 . . 112.2(3) ?
    C149 C148 N23 . . 109.4(3) ?
    C149 C148 C147 . . 128.4(3) ?
    N23 C148 C147 . . 122.3(3) ?
    C148 C149 O28 . . 108.1(3) ?
    C148 C149 H149 . . 126.0 ?
    O28 C149 H149 . . 126.0 ?
    N23 C150 O28 . . 114.2(4) ?
    N23 C150 C151 . . 129.7(7) ?
    O28 C150 C151 . . 116.0(6) ?
    N23 C150 C51C . . 126.7(12) ?
    O28 C150 C51C . . 116.9(13) ?
    C3 N1 C4 . . 116.7(3) ?
    C16 N2 C5 . . 129.6(3) ?
    C16 N2 H2A . . 115.2 ?
    C5 N2 H2A . . 115.2 ?
    C19 N3 C20 . . 116.8(3) ?
    C30 N4 C21 . . 127.8(3) ?
    C30 N4 H4 . . 116.1 ?
    C21 N4 H4 . . 116.1 ?
    C33 N5 C31 . . 105.2(3) ?
    C39 N6 C34B . . 120.7(10) ?
    C39 N6 C34 . . 124.6(8) ?
    C39 N6 H6A . . 117.7 ?
    C34 N6 H6A . . 117.7 ?
    C42 N7 C43 . . 116.5(3) ?
    C53 N8 C44 . . 128.8(3) ?
    C53 N8 H8A . . 115.6 ?
    C44 N8 H8A . . 115.6 ?
    C56 N9 C57 . . 116.9(3) ?
    C67 N10 C58 . . 126.6(4) ?
    C67 N10 H10 . . 116.7 ?
    C58 N10 H10 . . 116.7 ?
    C70 N11 C68 . . 104.7(4) ?
    C83 N13 C84 . . 116.4(3) ?
    C96 N14 C85 . . 128.8(3) ?
    C96 N14 H14 . . 115.6 ?
    C85 N14 H14 . . 115.6 ?
    C99 N15 C100 . . 117.0(3) ?
    C110 N16 C101 . . 127.4(3) ?
    C110 N16 H16 . . 116.3 ?
    C101 N16 H16 . . 116.3 ?
    C113 N17 C111 . . 104.4(3) ?
    C119 N18 C114 . . 122.5(5) ?
    C119 N18 C14B . . 130.6(6) ?
    C119 N18 H18D . . 118.8 ?
    C114 N18 H18D . . 118.8 ?
    C122 N19 C123 . . 117.1(3) ?
    C133 N20 C124 . . 130.7(3) ?
    C133 N20 H20 . . 114.7 ?
    C124 N20 H20 . . 114.7 ?
    C136 N21 C137 . . 117.4(3) ?
    C147 N22 C138 . . 130.8(3) ?
    C147 N22 H22A . . 114.6 ?
    C138 N22 H22A . . 114.6 ?
    C150 N23 C148 . . 104.4(3) ?
    C1 O1 C10 . . 116.9(3) ?
    C14 O3 C15 . . 116.0(3) ?
    C17 O5 C26 . . 117.0(3) ?
    C32 O7 C33 . . 104.5(4) ?
    C40 O9 C49B . . 130.0(8) ?
    C40 O9 C49 . . 110.2(7) ?
    C54 O11 C63 . . 117.7(4) ?
    C70 O13 C69 . . 105.1(4) ?
    C81 O16 C90 . . 118.4(4) ?
    C94 O18 C95 . . 116.6(3) ?
    C97 O20 C106 . . 118.0(3) ?
    C113 O22 C112 . . 105.1(3) ?
    C120 O24 C129 . . 118.6(5) ?
    C134 O26 C143 . . 117.7(3) ?
    C149 O28 C150 . . 103.9(3) ?

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
    C33 C34 C35 C36 . . . . -85.4(11) ?
    N6 C34 C35 C36 . . . . 158.1(9) ?
    C34 C35 C36 C37 . . . . -173.9(11) ?
    C34 C35 C36 C38 . . . . -46.6(14) ?
    O9 C49 C50 C51 . . . . -43.(4) ?
    O9 C49 C50 C52 . . . . 63.(2) ?
    C70 C71 C72 C73 . . . . -63.0(16) ?
    N12 C71 C72 C73 . . . . 172.2(14) ?
    C71 C72 C73 C75 . . . . 171.8(16) ?
    C71 C72 C73 C74 . . . . -72.(2) ?
    C70 C71 N12 C76 . . . . 139.7(10) ?
    C72 C71 N12 C76 . . . . -95.0(13) ?
    N6 C34B C35B C36B . . . . -174.3(13) ?
    C33 C34B C35B C36B . . . . 73.1(15) ?
    C34B C35B C36B C37B . . . . 65.1(18) ?
    C34B C35B C36B C38B . . . . -176.3(14) ?
    O9 C49B C50B C51B . . . . -178.(3) ?
    O9 C49B C50B C52B . . . . 38.(4) ?
    N12B C71B C72B C73B . . . . -179.4(13) ?
    C70 C71B C72B C73B . . . . 93.5(11) ?
    C71B C72B C73B C75B . . . . 60.5(17) ?
    C71B C72B C73B C74B . . . . 165.8(16) ?
    C72B C71B N12B C76 . . . . 132.7(14) ?
    C70 C71B N12B C76 . . . . -140.9(8) ?
    N18 C114 C115 C116 . . . . 175.9(10) ?
    C113 C114 C115 C116 . . . . -70.0(11) ?
    C114 C115 C116 C117 . . . . -179.1(10) ?
    C114 C115 C116 C118 . . . . -53.9(16) ?
    N24 C151 C152 C153 . . . . 54.2(15) ?
    C150 C151 C152 C153 . . . . 171.6(11) ?
    C151 C152 C153 C155 . . . . 67.2(17) ?
    C151 C152 C153 C154 . . . . -174.6(15) ?
    C150 C151 N24 C156 . . . . 120.8(14) ?
    C152 C151 N24 C156 . . . . -120.4(14) ?
    C151 N24 C156 O29 . . . . -174.(2) ?
    C151 N24 C156 O30 . . . . -4.(2) ?
    O29 C156 O30 C157 . . . . -8.(4) ?
    N24 C156 O30 C157 . . . . -174.7(10) ?
    C156 O30 C157 C158 . . . . -57.8(16) ?
    C156 O30 C157 C160 . . . . -174.8(13) ?
    C156 O30 C157 C159 . . . . 68.4(17) ?
    C113 C14B C15B C16B . . . . 88.0(13) ?
    N18 C14B C15B C16B . . . . -153.9(12) ?
    C14B C15B C16B C17B . . . . 72.5(16) ?
    C14B C15B C16B C18B . . . . -167.9(12) ?
    N24B C51C C52C C53C . . . . -64.(3) ?
    C150 C51C C52C C53C . . . . -175.1(18) ?
    C51C C52C C53C C55C . . . . -70.(3) ?
    C51C C52C C53C C54C . . . . 165.(2) ?
    C52C C51C N24B C56C . . . . 130.(3) ?
    C150 C51C N24B C56C . . . . -116.(2) ?
    C51C N24B C56C O29B . . . . -17.(6) ?
    C51C N24B C56C O30B . . . . -172.(2) ?
    O29B C56C O30B C57C . . . . 59.(14) ?
    N24B C56C O30B C57C . . . . -178.0(17) ?
    C56C O30B C57C C58C . . . . -69.(3) ?
    C56C O30B C57C C59C . . . . 57.(3) ?
    C56C O30B C57C C60C . . . . 169.(3) ?
    O1 C1 C2 C3 . . . . 178.0(3) ?
    C9 C1 C2 C3 . . . . -0.7(5) ?
    C1 C2 C3 N1 . . . . 0.5(5) ?
    C1 C2 C3 C14 . . . . -178.9(3) ?
    N1 C4 C5 C6 . . . . 176.2(3) ?
    C9 C4 C5 C6 . . . . -3.9(5) ?
    N1 C4 C5 N2 . . . . -4.3(4) ?
    C9 C4 C5 N2 . . . . 175.6(3) ?
    N2 C5 C6 C7 . . . . -177.2(3) ?
    C4 C5 C6 C7 . . . . 2.2(5) ?
    C5 C6 C7 C8 . . . . 1.0(5) ?
    C6 C7 C8 C9 . . . . -2.4(5) ?
    C7 C8 C9 C4 . . . . 0.6(5) ?
    C7 C8 C9 C1 . . . . -179.2(3) ?
    N1 C4 C9 C8 . . . . -177.6(3) ?
    C5 C4 C9 C8 . . . . 2.5(5) ?
    N1 C4 C9 C1 . . . . 2.2(5) ?
    C5 C4 C9 C1 . . . . -177.7(3) ?
    O1 C1 C9 C8 . . . . 0.4(5) ?
    C2 C1 C9 C8 . . . . 179.2(3) ?
    O1 C1 C9 C4 . . . . -179.4(3) ?
    C2 C1 C9 C4 . . . . -0.6(5) ?
    O1 C10 C11 C13 . . . . -58.7(9) ?
    O1 C10 C11 C12 . . . . -179.2(6) ?
    N1 C3 C14 O2 . . . . 156.0(3) ?
    C2 C3 C14 O2 . . . . -24.6(5) ?
    N1 C3 C14 O3 . . . . -24.0(4) ?
    C2 C3 C14 O3 . . . . 155.4(3) ?
    O5 C17 C18 C19 . . . . 176.1(3) ?
    C25 C17 C18 C19 . . . . -4.3(5) ?
    C17 C18 C19 N3 . . . . 2.9(5) ?
    C17 C18 C19 C16 . . . . -171.5(3) ?
    O4 C16 C19 N3 . . . . 166.6(3) ?
    N2 C16 C19 N3 . . . . -16.4(4) ?
    O4 C16 C19 C18 . . . . -18.5(5) ?
    N2 C16 C19 C18 . . . . 158.6(3) ?
    N3 C20 C21 C22 . . . . 179.5(3) ?
    C25 C20 C21 C22 . . . . -0.1(5) ?
    N3 C20 C21 N4 . . . . -2.6(4) ?
    C25 C20 C21 N4 . . . . 177.8(3) ?
    N4 C21 C22 C23 . . . . -177.8(3) ?
    C20 C21 C22 C23 . . . . -0.1(5) ?
    C21 C22 C23 C24 . . . . -0.4(5) ?
    C22 C23 C24 C25 . . . . 1.0(5) ?
    N3 C20 C25 C24 . . . . -178.9(3) ?
    C21 C20 C25 C24 . . . . 0.7(5) ?
    N3 C20 C25 C17 . . . . 0.6(5) ?
    C21 C20 C25 C17 . . . . -179.8(3) ?
    C23 C24 C25 C20 . . . . -1.1(5) ?
    C23 C24 C25 C17 . . . . 179.4(3) ?
    O5 C17 C25 C20 . . . . -177.7(3) ?
    C18 C17 C25 C20 . . . . 2.7(5) ?
    O5 C17 C25 C24 . . . . 1.8(5) ?
    C18 C17 C25 C24 . . . . -177.8(3) ?
    O5 C26 C27 C29 . . . . -61.6(5) ?
    O5 C26 C27 C28 . . . . 62.8(5) ?
    O6 C30 C31 C32 . . . . -0.7(8) ?
    N4 C30 C31 C32 . . . . 178.3(5) ?
    O6 C30 C31 N5 . . . . 179.1(4) ?
    N4 C30 C31 N5 . . . . -1.9(5) ?
    N5 C31 C32 O7 . . . . 0.7(7) ?
    C30 C31 C32 O7 . . . . -179.5(5) ?
    N6 C34 C33 N5 . . . . -26.2(11) ?
    C35 C34 C33 N5 . . . . -143.7(7) ?
    N6 C34 C33 O7 . . . . 162.2(6) ?
    C35 C34 C33 O7 . . . . 44.8(11) ?
    N6 C34B C33 N5 . . . . 12.4(14) ?
    C35B C34B C33 N5 . . . . 131.1(9) ?
    N6 C34B C33 O7 . . . . 177.4(7) ?
    C35B C34B C33 O7 . . . . -63.9(14) ?
    O9 C40 C41 C42 . . . . -179.3(4) ?
    C48 C40 C41 C42 . . . . 2.5(7) ?
    C40 C41 C42 N7 . . . . 1.5(7) ?
    C40 C41 C42 C39 . . . . 179.3(5) ?
    N6 C39 C42 N7 . . . . -11.0(8) ?
    O8 C39 C42 N7 . . . . -162.7(5) ?
    O8B C39 C42 N7 . . . . 129.8(5) ?
    N6 C39 C42 C41 . . . . 171.1(5) ?
    O8 C39 C42 C41 . . . . 19.3(8) ?
    O8B C39 C42 C41 . . . . -48.2(7) ?
    N7 C43 C44 C45 . . . . 175.6(3) ?
    C48 C43 C44 C45 . . . . -5.3(5) ?
    N7 C43 C44 N8 . . . . -3.5(5) ?
    C48 C43 C44 N8 . . . . 175.6(3) ?
    N8 C44 C45 C46 . . . . -178.0(4) ?
    C43 C44 C45 C46 . . . . 3.0(6) ?
    C44 C45 C46 C47 . . . . 0.5(8) ?
    C45 C46 C47 C48 . . . . -1.7(8) ?
    N7 C43 C48 C40 . . . . 2.8(5) ?
    C44 C43 C48 C40 . . . . -176.3(3) ?
    N7 C43 C48 C47 . . . . -176.8(4) ?
    C44 C43 C48 C47 . . . . 4.1(5) ?
    O9 C40 C48 C43 . . . . 177.2(4) ?
    C41 C40 C48 C43 . . . . -4.5(6) ?
    O9 C40 C48 C47 . . . . -3.3(6) ?
    C41 C40 C48 C47 . . . . 175.1(4) ?
    C46 C47 C48 C43 . . . . -0.7(7) ?
    C46 C47 C48 C40 . . . . 179.7(5) ?
    O11 C54 C55 C56 . . . . 179.9(3) ?
    C62 C54 C55 C56 . . . . 0.6(5) ?
    C54 C55 C56 N9 . . . . 3.0(5) ?
    C54 C55 C56 C53 . . . . -177.7(3) ?
    O10 C53 C56 N9 . . . . 161.7(3) ?
    N8 C53 C56 N9 . . . . -18.0(4) ?
    O10 C53 C56 C55 . . . . -17.7(5) ?
    N8 C53 C56 C55 . . . . 162.6(3) ?
    N9 C57 C58 C59 . . . . 175.7(3) ?
    C62 C57 C58 C59 . . . . -4.1(5) ?
    N9 C57 C58 N10 . . . . -6.5(4) ?
    C62 C57 C58 N10 . . . . 173.8(3) ?
    N10 C58 C59 C60 . . . . -175.8(4) ?
    C57 C58 C59 C60 . . . . 1.7(6) ?
    C58 C59 C60 C61 . . . . 2.3(6) ?
    C59 C60 C61 C62 . . . . -3.9(6) ?
    N9 C57 C62 C61 . . . . -177.1(3) ?
    C58 C57 C62 C61 . . . . 2.6(5) ?
    N9 C57 C62 C54 . . . . 5.5(5) ?
    C58 C57 C62 C54 . . . . -174.7(3) ?
    C60 C61 C62 C57 . . . . 1.4(5) ?
    C60 C61 C62 C54 . . . . 178.5(4) ?
    O11 C54 C62 C57 . . . . 176.2(3) ?
    C55 C54 C62 C57 . . . . -4.4(5) ?
    O11 C54 C62 C61 . . . . -1.0(5) ?
    C55 C54 C62 C61 . . . . 178.4(3) ?
    O11 C63 C64 C66 . . . . 57.8(6) ?
    O11 C63 C64 C65 . . . . -176.5(4) ?
    O12 C67 C68 C69 . . . . 5.2(7) ?
    N10 C67 C68 C69 . . . . -173.0(4) ?
    O12 C67 C68 N11 . . . . -176.4(4) ?
    N10 C67 C68 N11 . . . . 5.3(6) ?
    N11 C68 C69 O13 . . . . -0.2(5) ?
    C67 C68 C69 O13 . . . . 178.4(4) ?
    C72 C71 C70 N11 . . . . -25.5(11) ?
    N12 C71 C70 N11 . . . . 97.5(9) ?
    C72 C71 C70 O13 . . . . 157.5(6) ?
    N12 C71 C70 O13 . . . . -79.6(8) ?
    C71 N12 C76 O14 . . . . -34.(2) ?
    C71 N12 C76 O15 . . . . -176.7(10) ?
    C71B N12B C76 O14B . . . . -30.4(13) ?
    C71B N12B C76 O15B . . . . 177.4(11) ?
    C77 O15B C76 O14B . . . . 40.4(17) ?
    C77 O15B C76 N12B . . . . -168.4(10) ?
    C77 O15 C76 O14 . . . . 20.1(14) ?
    C77 O15 C76 N12 . . . . 169.1(11) ?
    C76 O15 C77 C79 . . . . 56.1(15) ?
    C76 O15 C77 C78 . . . . -83.6(16) ?
    C76 O15 C77 C80 . . . . 162.0(13) ?
    C76 O15B C77 C79 . . . . -84.3(14) ?
    C76 O15B C77 C78 . . . . 168.3(12) ?
    C76 O15B C77 C80 . . . . 49.(2) ?
    O16 C81 C82 C83 . . . . -178.8(4) ?
    C89 C81 C82 C83 . . . . 0.1(6) ?
    C81 C82 C83 N13 . . . . -2.4(6) ?
    C81 C82 C83 C94 . . . . 176.5(3) ?
    N13 C84 C85 C86 . . . . -176.4(3) ?
    C89 C84 C85 C86 . . . . 2.4(5) ?
    N13 C84 C85 N14 . . . . 4.0(4) ?
    C89 C84 C85 N14 . . . . -177.3(3) ?
    N14 C85 C86 C87 . . . . 179.3(3) ?
    C84 C85 C86 C87 . . . . -0.4(5) ?
    C85 C86 C87 C88 . . . . -1.3(6) ?
    C86 C87 C88 C89 . . . . 0.9(6) ?
    C87 C88 C89 C84 . . . . 1.2(6) ?
    C87 C88 C89 C81 . . . . -178.2(4) ?
    N13 C84 C89 C88 . . . . 175.9(3) ?
    C85 C84 C89 C88 . . . . -2.8(5) ?
    N13 C84 C89 C81 . . . . -4.7(5) ?
    C85 C84 C89 C81 . . . . 176.6(3) ?
    O16 C81 C89 C88 . . . . 1.5(6) ?
    C82 C81 C89 C88 . . . . -177.5(4) ?
    O16 C81 C89 C84 . . . . -177.9(3) ?
    C82 C81 C89 C84 . . . . 3.1(5) ?
    O16 C90 C91 C93 . . . . -56.5(6) ?
    O16 C90 C91 C92 . . . . 178.8(5) ?
    N13 C83 C94 O17 . . . . -158.4(4) ?
    C82 C83 C94 O17 . . . . 22.6(5) ?
    N13 C83 C94 O18 . . . . 22.7(5) ?
    C82 C83 C94 O18 . . . . -156.3(3) ?
    O20 C97 C98 C99 . . . . 179.7(3) ?
    C105 C97 C98 C99 . . . . 0.5(5) ?
    C97 C98 C99 N15 . . . . -2.4(5) ?
    C97 C98 C99 C96 . . . . 174.9(3) ?
    O19 C96 C99 N15 . . . . -170.7(3) ?
    N14 C96 C99 N15 . . . . 10.5(4) ?
    O19 C96 C99 C98 . . . . 11.8(5) ?
    N14 C96 C99 C98 . . . . -167.0(3) ?
    N15 C100 C101 C102 . . . . -178.0(3) ?
    C105 C100 C101 C102 . . . . 3.3(5) ?
    N15 C100 C101 N16 . . . . 4.1(4) ?
    C105 C100 C101 N16 . . . . -174.6(3) ?
    N16 C101 C102 C103 . . . . 176.5(3) ?
    C100 C101 C102 C103 . . . . -1.1(5) ?
    C101 C102 C103 C104 . . . . -1.5(6) ?
    C102 C103 C104 C105 . . . . 1.8(6) ?
    C103 C104 C105 C100 . . . . 0.5(5) ?
    C103 C104 C105 C97 . . . . -177.1(3) ?
    N15 C100 C105 C104 . . . . 178.4(3) ?
    C101 C100 C105 C104 . . . . -3.0(5) ?
    N15 C100 C105 C97 . . . . -3.9(5) ?
    C101 C100 C105 C97 . . . . 174.7(3) ?
    O20 C97 C105 C104 . . . . 0.8(5) ?
    C98 C97 C105 C104 . . . . -179.9(3) ?
    O20 C97 C105 C100 . . . . -176.9(3) ?
    C98 C97 C105 C100 . . . . 2.4(5) ?
    O20 C106 C107 C108 . . . . 57.6(6) ?
    O20 C106 C107 C109 . . . . -178.5(4) ?
    O21 C110 C111 C112 . . . . 1.4(6) ?
    N16 C110 C111 C112 . . . . -178.3(4) ?
    O21 C110 C111 N17 . . . . -177.3(3) ?
    N16 C110 C111 N17 . . . . 3.0(5) ?
    N17 C111 C112 O22 . . . . -0.8(4) ?
    C110 C111 C112 O22 . . . . -179.7(3) ?
    C15B C14B C113 N17 . . . . 164.8(6) ?
    N18 C14B C113 N17 . . . . 41.8(10) ?
    C15B C14B C113 O22 . . . . -33.0(10) ?
    N18 C14B C113 O22 . . . . -156.1(5) ?
    N18 C114 C113 N17 . . . . 0.4(8) ?
    C115 C114 C113 N17 . . . . -122.5(6) ?
    N18 C114 C113 O22 . . . . -171.3(4) ?
    C115 C114 C113 O22 . . . . 65.8(7) ?
    O24 C120 C121 C122 . . . . -176.6(4) ?
    C128 C120 C121 C122 . . . . 0.2(6) ?
    C120 C121 C122 N19 . . . . 0.5(6) ?
    C120 C121 C122 C119 . . . . 179.7(3) ?
    O23 C119 C122 N19 . . . . -164.5(4) ?
    N18 C119 C122 N19 . . . . 13.9(5) ?
    O23 C119 C122 C121 . . . . 16.3(6) ?
    N18 C119 C122 C121 . . . . -165.4(3) ?
    N19 C123 C124 C125 . . . . -179.3(3) ?
    C128 C123 C124 C125 . . . . -1.0(5) ?
    N19 C123 C124 N20 . . . . 2.5(4) ?
    C128 C123 C124 N20 . . . . -179.3(3) ?
    N20 C124 C125 C126 . . . . 178.7(3) ?
    C123 C124 C125 C126 . . . . 0.6(6) ?
    C124 C125 C126 C127 . . . . -1.0(7) ?
    C125 C126 C127 C128 . . . . 1.9(8) ?
    C126 C127 C128 C123 . . . . -2.3(7) ?
    C126 C127 C128 C120 . . . . 178.0(4) ?
    N19 C123 C128 C127 . . . . -180.0(3) ?
    C124 C123 C128 C127 . . . . 1.8(5) ?
    N19 C123 C128 C120 . . . . -0.3(5) ?
    C124 C123 C128 C120 . . . . -178.4(3) ?
    O24 C120 C128 C127 . . . . -3.4(6) ?
    C121 C120 C128 C127 . . . . 179.4(4) ?
    O24 C120 C128 C123 . . . . 176.9(3) ?
    C121 C120 C128 C123 . . . . -0.3(6) ?
    O24 C129 C130 C131 . . . . -69.6(11) ?
    O24 C129 C130 C132 . . . . 63.6(10) ?
    O26 C134 C135 C136 . . . . 178.4(3) ?
    C142 C134 C135 C136 . . . . 1.0(5) ?
    C134 C135 C136 N21 . . . . -3.3(5) ?
    C134 C135 C136 C133 . . . . -179.3(3) ?
    O25 C133 C136 N21 . . . . -165.7(3) ?
    N20 C133 C136 N21 . . . . 13.7(4) ?
    O25 C133 C136 C135 . . . . 10.6(5) ?
    N20 C133 C136 C135 . . . . -169.9(3) ?
    N21 C137 C138 C139 . . . . -180.0(3) ?
    C142 C137 C138 C139 . . . . 3.9(5) ?
    N21 C137 C138 N22 . . . . 2.2(4) ?
    C142 C137 C138 N22 . . . . -173.9(3) ?
    N22 C138 C139 C140 . . . . 176.4(3) ?
    C137 C138 C139 C140 . . . . -1.1(5) ?
    C138 C139 C140 C141 . . . . -1.3(6) ?
    C139 C140 C141 C142 . . . . 0.9(6) ?
    C140 C141 C142 C137 . . . . 2.0(5) ?
    C140 C141 C142 C134 . . . . -175.1(3) ?
    N21 C137 C142 C141 . . . . 179.8(3) ?
    C138 C137 C142 C141 . . . . -4.3(5) ?
    N21 C137 C142 C134 . . . . -2.8(5) ?
    C138 C137 C142 C134 . . . . 173.0(3) ?
    O26 C134 C142 C141 . . . . 1.4(5) ?
    C135 C134 C142 C141 . . . . 179.0(3) ?
    O26 C134 C142 C137 . . . . -175.8(3) ?
    C135 C134 C142 C137 . . . . 1.8(5) ?
    O26 C143 C144 C145 . . . . -177.1(5) ?
    O26 C143 C144 C146 . . . . 61.0(6) ?
    O27 C147 C148 C149 . . . . -157.2(4) ?
    N22 C147 C148 C149 . . . . 24.4(5) ?
    O27 C147 C148 N23 . . . . 23.1(5) ?
    N22 C147 C148 N23 . . . . -155.3(3) ?
    N23 C148 C149 O28 . . . . 1.6(4) ?
    C147 C148 C149 O28 . . . . -178.2(3) ?
    N24 C151 C150 N23 . . . . 120.8(9) ?
    C152 C151 C150 N23 . . . . 3.6(12) ?
    N24 C151 C150 O28 . . . . -64.2(9) ?
    C152 C151 C150 O28 . . . . 178.6(7) ?
    C52C C51C C150 N23 . . . . -35.9(17) ?
    N24B C51C C150 N23 . . . . -158.9(10) ?
    C52C C51C C150 O28 . . . . 162.4(13) ?
    N24B C51C C150 O28 . . . . 39.4(17) ?
    C2 C3 N1 C4 . . . . 1.0(5) ?
    C14 C3 N1 C4 . . . . -179.6(3) ?
    C9 C4 N1 C3 . . . . -2.4(4) ?
    C5 C4 N1 C3 . . . . 177.5(3) ?
    O4 C16 N2 C5 . . . . 2.6(5) ?
    C19 C16 N2 C5 . . . . -174.3(3) ?
    C6 C5 N2 C16 . . . . -12.1(5) ?
    C4 C5 N2 C16 . . . . 168.5(3) ?
    C18 C19 N3 C20 . . . . 0.3(5) ?
    C16 C19 N3 C20 . . . . 174.8(3) ?
    C25 C20 N3 C19 . . . . -2.1(4) ?
    C21 C20 N3 C19 . . . . 178.3(3) ?
    O6 C30 N4 C21 . . . . -3.7(6) ?
    C31 C30 N4 C21 . . . . 177.4(3) ?
    C22 C21 N4 C30 . . . . -7.5(5) ?
    C20 C21 N4 C30 . . . . 174.7(3) ?
    O7 C33 N5 C31 . . . . 1.9(6) ?
    C34 C33 N5 C31 . . . . -170.0(8) ?
    C34B C33 N5 C31 . . . . 167.3(9) ?
    C32 C31 N5 C33 . . . . -1.5(6) ?
    C30 C31 N5 C33 . . . . 178.6(4) ?
    O8B C39 N6 C34B . . . . 27.9(11) ?
    C42 C39 N6 C34B . . . . 165.1(8) ?
    O8 C39 N6 C34 . . . . -20.0(10) ?
    C42 C39 N6 C34 . . . . -172.4(7) ?
    C35B C34B N6 C39 . . . . 56.7(17) ?
    C33 C34B N6 C39 . . . . 169.2(6) ?
    C33 C34 N6 C39 . . . . -179.3(6) ?
    C35 C34 N6 C39 . . . . -61.3(13) ?
    C41 C42 N7 C43 . . . . -3.2(6) ?
    C39 C42 N7 C43 . . . . 179.1(4) ?
    C48 C43 N7 C42 . . . . 0.9(5) ?
    C44 C43 N7 C42 . . . . -180.0(3) ?
    O10 C53 N8 C44 . . . . -4.1(6) ?
    C56 C53 N8 C44 . . . . 175.6(3) ?
    C45 C44 N8 C53 . . . . -0.4(6) ?
    C43 C44 N8 C53 . . . . 178.7(3) ?
    C55 C56 N9 C57 . . . . -2.2(5) ?
    C53 C56 N9 C57 . . . . 178.5(3) ?
    C62 C57 N9 C56 . . . . -2.4(5) ?
    C58 C57 N9 C56 . . . . 177.9(3) ?
    O12 C67 N10 C58 . . . . -6.8(6) ?
    C68 C67 N10 C58 . . . . 171.4(3) ?
    C59 C58 N10 C67 . . . . 7.4(6) ?
    C57 C58 N10 C67 . . . . -170.2(3) ?
    O13 C70 N11 C68 . . . . 2.0(5) ?
    C71 C70 N11 C68 . . . . -175.1(6) ?
    C71B C70 N11 C68 . . . . -172.6(7) ?
    C69 C68 N11 C70 . . . . -1.1(5) ?
    C67 C68 N11 C70 . . . . -179.6(4) ?
    C82 C83 N13 C84 . . . . 1.0(5) ?
    C94 C83 N13 C84 . . . . -177.9(3) ?
    C89 C84 N13 C83 . . . . 2.7(5) ?
    C85 C84 N13 C83 . . . . -178.6(3) ?
    O19 C96 N14 C85 . . . . -9.3(6) ?
    C99 C96 N14 C85 . . . . 169.5(3) ?
    C86 C85 N14 C96 . . . . 13.3(5) ?
    C84 C85 N14 C96 . . . . -167.0(3) ?
    C98 C99 N15 C100 . . . . 1.1(5) ?
    C96 C99 N15 C100 . . . . -176.3(3) ?
    C105 C100 N15 C99 . . . . 2.2(4) ?
    C101 C100 N15 C99 . . . . -176.4(3) ?
    O21 C110 N16 C101 . . . . 8.9(6) ?
    C111 C110 N16 C101 . . . . -171.4(3) ?
    C102 C101 N16 C110 . . . . -3.5(5) ?
    C100 C101 N16 C110 . . . . 174.3(3) ?
    C14B C113 N17 C111 . . . . 162.2(7) ?
    O22 C113 N17 C111 . . . . -0.7(4) ?
    C114 C113 N17 C111 . . . . -172.6(5) ?
    C112 C111 N17 C113 . . . . 0.9(4) ?
    C110 C111 N17 C113 . . . . 179.8(3) ?
    O23 C119 N18 C114 . . . . 11.3(7) ?
    C122 C119 N18 C114 . . . . -167.0(5) ?
    O23 C119 N18 C14B . . . . -14.1(8) ?
    C122 C119 N18 C14B . . . . 167.6(6) ?
    C115 C114 N18 C119 . . . . -54.7(8) ?
    C113 C114 N18 C119 . . . . -172.8(3) ?
    C113 C14B N18 C119 . . . . 176.6(4) ?
    C15B C14B N18 C119 . . . . 57.0(13) ?
    C121 C122 N19 C123 . . . . -1.1(5) ?
    C119 C122 N19 C123 . . . . 179.8(3) ?
    C124 C123 N19 C122 . . . . 179.1(3) ?
    C128 C123 N19 C122 . . . . 0.9(5) ?
    O25 C133 N20 C124 . . . . 4.9(6) ?
    C136 C133 N20 C124 . . . . -174.5(3) ?
    C125 C124 N20 C133 . . . . 9.5(6) ?
    C123 C124 N20 C133 . . . . -172.3(3) ?
    C135 C136 N21 C137 . . . . 2.3(5) ?
    C133 C136 N21 C137 . . . . 178.5(3) ?
    C142 C137 N21 C136 . . . . 0.9(5) ?
    C138 C137 N21 C136 . . . . -175.0(3) ?
    O27 C147 N22 C138 . . . . 10.2(6) ?
    C148 C147 N22 C138 . . . . -171.4(3) ?
    C139 C138 N22 C147 . . . . 4.8(6) ?
    C137 C138 N22 C147 . . . . -177.5(3) ?
    O28 C150 N23 C148 . . . . 0.6(4) ?
    C151 C150 N23 C148 . . . . 175.7(7) ?
    C51C C150 N23 C148 . . . . -161.5(11) ?
    C149 C148 N23 C150 . . . . -1.4(4) ?
    C147 C148 N23 C150 . . . . 178.4(3) ?
    C2 C1 O1 C10 . . . . 2.8(5) ?
    C9 C1 O1 C10 . . . . -178.5(3) ?
    C11 C10 O1 C1 . . . . 178.9(4) ?
    O2 C14 O3 C15 . . . . 2.0(5) ?
    C3 C14 O3 C15 . . . . -178.0(3) ?
    C18 C17 O5 C26 . . . . -6.1(5) ?
    C25 C17 O5 C26 . . . . 174.3(3) ?
    C27 C26 O5 C17 . . . . -177.4(3) ?
    C31 C32 O7 C33 . . . . 0.4(8) ?
    N5 C33 O7 C32 . . . . -1.5(7) ?
    C34 C33 O7 C32 . . . . 171.3(7) ?
    C34B C33 O7 C32 . . . . -168.6(8) ?
    C41 C40 O9 C49B . . . . 33.2(13) ?
    C48 C40 O9 C49B . . . . -148.6(12) ?
    C41 C40 O9 C49 . . . . 14.8(14) ?
    C48 C40 O9 C49 . . . . -167.0(13) ?
    C50B C49B O9 C40 . . . . 96.6(16) ?
    C50 C49 O9 C40 . . . . 163.3(15) ?
    C55 C54 O11 C63 . . . . 10.0(5) ?
    C62 C54 O11 C63 . . . . -170.7(3) ?
    C64 C63 O11 C54 . . . . 167.2(3) ?
    N11 C70 O13 C69 . . . . -2.1(5) ?
    C71 C70 O13 C69 . . . . 175.5(5) ?
    C71B C70 O13 C69 . . . . 172.4(7) ?
    C68 C69 O13 C70 . . . . 1.3(5) ?
    C82 C81 O16 C90 . . . . -13.0(7) ?
    C89 C81 O16 C90 . . . . 168.1(4) ?
    C91 C90 O16 C81 . . . . -77.5(6) ?
    O17 C94 O18 C95 . . . . -1.2(5) ?
    C83 C94 O18 C95 . . . . 177.7(3) ?
    C98 C97 O20 C106 . . . . -12.4(5) ?
    C105 C97 O20 C106 . . . . 166.8(3) ?
    C107 C106 O20 C97 . . . . -168.1(3) ?
    N17 C113 O22 C112 . . . . 0.2(5) ?
    C14B C113 O22 C112 . . . . -164.0(6) ?
    C114 C113 O22 C112 . . . . 173.1(4) ?
    C111 C112 O22 C113 . . . . 0.4(4) ?
    C121 C120 O24 C129 . . . . 2.9(7) ?
    C128 C120 O24 C129 . . . . -174.2(4) ?
    C130 C129 O24 C120 . . . . 174.5(5) ?
    C135 C134 O26 C143 . . . . -9.7(5) ?
    C142 C134 O26 C143 . . . . 167.8(3) ?
    C144 C143 O26 C134 . . . . -170.5(4) ?
    C148 C149 O28 C150 . . . . -1.1(4) ?
    N23 C150 O28 C149 . . . . 0.3(4) ?
    C151 C150 O28 C149 . . . . -175.4(6) ?
    C51C C150 O28 C149 . . . . 164.3(7) ?

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.500  0.500  0.500       664       119 ' '
   2  0.500  0.000  1.000       664       119 ' '
_platon_squeeze_details                           ?



