#------------------------------------------------------------------------------
#$Date: 2020-11-04 22:05:47 +0200 (Wed, 04 Nov 2020) $
#$Revision: 258732 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/57/7705736.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705736
loop_
_publ_author_name
'Lange, Jaclyn L.'
'Davey, Patrick R. W. J.'
'Ma, Michelle T.'
'White, Jonathan M.'
'Morgenstern, Alfred'
'Bruchertseifer, Frank'
'Blower, Philip J.'
'Paterson, Brett M.'
_publ_section_title
;
 An octadentate bis(semicarbazone) macrocycle: a potential chelator for
 lead and bismuth radiopharmaceuticals.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14962
_journal_page_last               14974
_journal_paper_doi               10.1039/d0dt02673e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C66 H80 B2 N10 O2'
_chemical_formula_weight         1067.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-31 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                95.435(4)
_cell_angle_beta                 101.326(4)
_cell_angle_gamma                102.064(5)
_cell_formula_units_Z            4
_cell_length_a                   13.3950(7)
_cell_length_b                   20.6036(12)
_cell_length_c                   26.8080(14)
_cell_measurement_reflns_used    3232
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      73.1810
_cell_measurement_theta_min      4.2430
_cell_volume                     7022.8(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.1716
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41588
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.499
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_min         3.500
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_description       needle
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1485
_refine_ls_number_reflns         25002
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0423P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12518
_reflns_number_total             25002
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02673e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7705736
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_usercomment     'Brett Paterson BP_J86'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.355
_oxdiff_exptl_absorpt_empirical_full_max 1.612
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9001(3) 0.6170(2) 0.78515(16) 0.0419(9) Uani 1 1 d . . . . .
H1A H 0.898239 0.643310 0.757006 0.050 Uiso 1 1 calc R U . . .
H1B H 0.970247 0.609855 0.794929 0.050 Uiso 1 1 calc R U . . .
C2 C 0.8744(3) 0.6555(2) 0.83099(16) 0.0422(9) Uani 1 1 d . . . . .
H2A H 0.914449 0.701631 0.836889 0.051 Uiso 1 1 calc R U . . .
H2B H 0.800607 0.655583 0.823627 0.051 Uiso 1 1 calc R U . . .
C3 C 0.8439(3) 0.64156(19) 0.91881(15) 0.0387(8) Uani 1 1 d . . . . .
H3A H 0.863235 0.689935 0.927862 0.046 Uiso 1 1 calc R U . . .
H3B H 0.867232 0.622326 0.949424 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7258(3) 0.61936(19) 0.90273(16) 0.0403(8) Uani 1 1 d . . . . .
H4A H 0.696060 0.629994 0.931822 0.048 Uiso 1 1 calc R U . . .
H4B H 0.700879 0.644220 0.875819 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5790(3) 0.5312(2) 0.85482(15) 0.0383(8) Uani 1 1 d . . . . .
H5A H 0.542556 0.561853 0.869181 0.046 Uiso 1 1 calc R U . . .
H5B H 0.544576 0.486009 0.858184 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5724(3) 0.5373(2) 0.79853(15) 0.0386(8) Uani 1 1 d . . . . .
H6A H 0.500281 0.534550 0.781691 0.046 Uiso 1 1 calc R U . . .
H6B H 0.613852 0.580702 0.795325 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6415(3) 0.5000(2) 0.72325(15) 0.0435(9) Uani 1 1 d . . . . .
H7A H 0.582257 0.510141 0.700800 0.052 Uiso 1 1 calc R U . . .
H7B H 0.656989 0.460806 0.706253 0.052 Uiso 1 1 calc R U . . .
C8 C 0.7350(3) 0.5584(2) 0.73057(15) 0.0419(9) Uani 1 1 d . . . . .
H8A H 0.754521 0.562452 0.697822 0.050 Uiso 1 1 calc R U . . .
H8B H 0.714886 0.599297 0.741179 0.050 Uiso 1 1 calc R U . . .
C9 C 0.8753(3) 0.5015(2) 0.74892(15) 0.0416(9) Uani 1 1 d . . . . .
H9A H 0.924025 0.521782 0.729273 0.050 Uiso 1 1 calc R U . . .
H9B H 0.821902 0.466567 0.725762 0.050 Uiso 1 1 calc R U . . .
C10 C 0.9330(3) 0.47009(19) 0.79044(14) 0.0339(8) Uani 1 1 d . . . . .
C11 C 0.9880(3) 0.4183(2) 0.77266(17) 0.0457(9) Uani 1 1 d . . . . .
H11A H 1.061683 0.432780 0.787390 0.069 Uiso 1 1 calc R U . . .
H11B H 0.976447 0.412836 0.735860 0.069 Uiso 1 1 calc R U . . .
H11C H 0.960686 0.376299 0.783415 0.069 Uiso 1 1 calc R U . . .
C12 C 0.9747(3) 0.46862(19) 0.92301(15) 0.0353(8) Uani 1 1 d . . . . .
C13 C 0.6999(3) 0.50624(18) 0.92562(14) 0.0354(8) Uani 1 1 d . . . . .
H13A H 0.641223 0.505255 0.941968 0.042 Uiso 1 1 calc R U . . .
H13B H 0.763138 0.528126 0.951059 0.042 Uiso 1 1 calc R U . . .
C14 C 0.7051(3) 0.43608(19) 0.90994(15) 0.0363(8) Uani 1 1 d . . . . .
C15 C 0.7189(4) 0.3947(2) 0.95293(16) 0.0467(10) Uani 1 1 d . . . . .
H15A H 0.657564 0.358995 0.948468 0.070 Uiso 1 1 calc R U . . .
H15B H 0.728946 0.422476 0.985188 0.070 Uiso 1 1 calc R U . . .
H15C H 0.778831 0.376167 0.952608 0.070 Uiso 1 1 calc R U . . .
C16 C 0.7201(3) 0.32569(18) 0.80494(15) 0.0341(8) Uani 1 1 d . . . . .
C17 C 1.0163(3) 0.6437(2) 0.90099(17) 0.0470(10) Uani 1 1 d . . . . .
H17A H 1.053116 0.625776 0.877725 0.070 Uiso 1 1 calc R U . . .
H17B H 1.031908 0.627139 0.933237 0.070 Uiso 1 1 calc R U . . .
H17C H 1.037781 0.691723 0.906329 0.070 Uiso 1 1 calc R U . . .
C18 C 0.5294(3) 0.4191(2) 0.76034(16) 0.0434(9) Uani 1 1 d . . . . .
H18A H 0.506166 0.408395 0.790873 0.065 Uiso 1 1 calc R U . . .
H18B H 0.558501 0.383903 0.747460 0.065 Uiso 1 1 calc R U . . .
H18C H 0.471171 0.423781 0.734772 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8225(3) -0.07355(19) 0.61129(16) 0.0395(8) Uani 1 1 d . . . . .
H19A H 0.860840 -0.090141 0.640001 0.047 Uiso 1 1 calc R U . . .
H19B H 0.847091 -0.086668 0.581016 0.047 Uiso 1 1 calc R U . . .
C20 C 0.7069(3) -0.10671(19) 0.60288(15) 0.0382(8) Uani 1 1 d . . . . .
H20A H 0.670353 -0.096469 0.570669 0.046 Uiso 1 1 calc R U . . .
H20B H 0.698775 -0.154922 0.599617 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7014(3) -0.1041(2) 0.69647(16) 0.0434(9) Uani 1 1 d . . . . .
H21A H 0.671094 -0.150780 0.697927 0.052 Uiso 1 1 calc R U . . .
H21B H 0.776430 -0.098389 0.700644 0.052 Uiso 1 1 calc R U . . .
C22 C 0.6789(3) -0.0603(2) 0.73897(15) 0.0409(9) Uani 1 1 d . . . . .
H22A H 0.604840 -0.060990 0.731961 0.049 Uiso 1 1 calc R U . . .
H22B H 0.696468 -0.077650 0.771156 0.049 Uiso 1 1 calc R U . . .
C23 C 0.8410(3) 0.0197(2) 0.78095(15) 0.0393(8) Uani 1 1 d . . . . .
H23A H 0.871554 -0.018281 0.775156 0.047 Uiso 1 1 calc R U . . .
H23B H 0.828279 0.021762 0.815394 0.047 Uiso 1 1 calc R U . . .
C24 C 0.9189(3) 0.0839(2) 0.77724(15) 0.0421(9) Uani 1 1 d . . . . .
H24A H 0.893424 0.122170 0.788807 0.051 Uiso 1 1 calc R U . . .
H24B H 0.985296 0.085783 0.800333 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9786(3) 0.03320(19) 0.70283(15) 0.0370(8) Uani 1 1 d . . . . .
H25A H 1.053235 0.041512 0.717036 0.044 Uiso 1 1 calc R U . . .
H25B H 0.945064 -0.008487 0.712834 0.044 Uiso 1 1 calc R U . . .
C26 C 0.9589(3) 0.02658(19) 0.64505(15) 0.0363(8) Uani 1 1 d . . . . .
H26A H 0.982600 0.070080 0.634828 0.044 Uiso 1 1 calc R U . . .
H26B H 0.998527 -0.003411 0.632706 0.044 Uiso 1 1 calc R U . . .
C27 C 0.8166(3) 0.02974(18) 0.57526(14) 0.0345(7) Uani 1 1 d . . . . .
H27A H 0.750930 0.001810 0.554976 0.041 Uiso 1 1 calc R U . . .
H27B H 0.869129 0.029092 0.555079 0.041 Uiso 1 1 calc R U . . .
C28 C 0.8041(3) 0.09978(19) 0.58440(14) 0.0330(7) Uani 1 1 d . . . . .
C29 C 0.7755(3) 0.1313(2) 0.53650(15) 0.0447(9) Uani 1 1 d . . . . .
H29A H 0.714964 0.148903 0.537725 0.067 Uiso 1 1 calc R U . . .
H29B H 0.760275 0.097967 0.506767 0.067 Uiso 1 1 calc R U . . .
H29C H 0.833007 0.166886 0.534595 0.067 Uiso 1 1 calc R U . . .
C30 C 0.7945(3) 0.22471(18) 0.68080(15) 0.0339(8) Uani 1 1 d . . . . .
C31 C 0.6789(3) 0.0573(2) 0.75674(16) 0.0408(9) Uani 1 1 d . . . . .
H31A H 0.726849 0.099175 0.773611 0.049 Uiso 1 1 calc R U . . .
H31B H 0.638838 0.040006 0.781029 0.049 Uiso 1 1 calc R U . . .
C32 C 0.6042(3) 0.07147(19) 0.71064(14) 0.0343(8) Uani 1 1 d . . . . .
C33 C 0.5399(3) 0.1187(2) 0.72269(17) 0.0475(10) Uani 1 1 d . . . . .
H33A H 0.559780 0.158938 0.708099 0.071 Uiso 1 1 calc R U . . .
H33B H 0.550967 0.129447 0.759284 0.071 Uiso 1 1 calc R U . . .
H33C H 0.467266 0.098285 0.708484 0.071 Uiso 1 1 calc R U . . .
C34 C 0.5338(3) 0.04020(19) 0.57574(15) 0.0376(8) Uani 1 1 d . . . . .
C35 C 0.5400(3) -0.1159(2) 0.63030(18) 0.0462(10) Uani 1 1 d . . . . .
H35A H 0.527948 -0.163808 0.627996 0.069 Uiso 1 1 calc R U . . .
H35B H 0.511266 -0.104134 0.597623 0.069 Uiso 1 1 calc R U . . .
H35C H 0.506955 -0.099227 0.655844 0.069 Uiso 1 1 calc R U . . .
C36 C 1.0097(3) 0.1573(2) 0.72605(17) 0.0423(9) Uani 1 1 d . . . . .
H36A H 0.979334 0.192243 0.738218 0.064 Uiso 1 1 calc R U . . .
H36B H 1.020209 0.162737 0.692142 0.064 Uiso 1 1 calc R U . . .
H36C H 1.075823 0.159626 0.748767 0.064 Uiso 1 1 calc R U . . .
C37 C 0.1332(3) 0.15793(19) 0.53592(14) 0.0334(7) Uani 1 1 d . . . . .
C38 C 0.0595(3) 0.0985(2) 0.51592(15) 0.0386(8) Uani 1 1 d . . . . .
H38 H 0.062352 0.061395 0.532946 0.046 Uiso 1 1 calc R U . . .
C39 C -0.0193(3) 0.0914(2) 0.47130(16) 0.0406(9) Uani 1 1 d . . . . .
H39 H -0.067826 0.050718 0.459932 0.049 Uiso 1 1 calc R U . . .
C40 C -0.0245(3) 0.1448(2) 0.44435(15) 0.0413(9) Uani 1 1 d . . . . .
H40 H -0.074960 0.140031 0.414122 0.050 Uiso 1 1 calc R U . . .
C41 C 0.0474(3) 0.2064(2) 0.46322(17) 0.0455(9) Uani 1 1 d . . . . .
H41 H 0.043480 0.243510 0.446343 0.055 Uiso 1 1 calc R U . . .
C42 C 0.1242(3) 0.2113(2) 0.50721(15) 0.0387(8) Uani 1 1 d . . . . .
H42 H 0.172547 0.252113 0.518518 0.046 Uiso 1 1 calc R U . . .
C43 C 0.1925(3) 0.22549(18) 0.63027(14) 0.0323(7) Uani 1 1 d . . . . .
C44 C 0.0970(3) 0.24440(19) 0.62140(15) 0.0374(8) Uani 1 1 d . . . . .
H44 H 0.049145 0.227151 0.590460 0.045 Uiso 1 1 calc R U . . .
C45 C 0.0703(3) 0.2875(2) 0.65648(17) 0.0451(9) Uani 1 1 d . . . . .
H45 H 0.006027 0.298956 0.648417 0.054 Uiso 1 1 calc R U . . .
C46 C 0.1370(3) 0.31373(19) 0.70294(17) 0.0416(9) Uani 1 1 d . . . . .
H46 H 0.118823 0.342732 0.726492 0.050 Uiso 1 1 calc R U . . .
C47 C 0.2334(4) 0.2957(2) 0.71409(19) 0.0534(11) Uani 1 1 d . . . . .
H47 H 0.279964 0.312420 0.745471 0.064 Uiso 1 1 calc R U . . .
C48 C 0.2588(3) 0.2530(2) 0.67818(17) 0.0473(10) Uani 1 1 d . . . . .
H48 H 0.323288 0.241867 0.686266 0.057 Uiso 1 1 calc R U . . .
C49 C 0.3403(3) 0.19730(19) 0.57861(15) 0.0359(8) Uani 1 1 d . . . . .
C50 C 0.3596(3) 0.20583(19) 0.52974(15) 0.0385(8) Uani 1 1 d . . . . .
H50 H 0.303276 0.196948 0.501611 0.046 Uiso 1 1 calc R U . . .
C51 C 0.4617(3) 0.2274(2) 0.52197(17) 0.0441(9) Uani 1 1 d . . . . .
H51 H 0.471641 0.231912 0.488982 0.053 Uiso 1 1 calc R U . . .
C52 C 0.5474(3) 0.2420(2) 0.56321(18) 0.0454(10) Uani 1 1 d . . . . .
H52 H 0.614509 0.258718 0.558545 0.054 Uiso 1 1 calc R U . . .
C53 C 0.5309(3) 0.2312(2) 0.61149(17) 0.0486(10) Uani 1 1 d . . . . .
H53 H 0.587542 0.239001 0.639410 0.058 Uiso 1 1 calc R U . . .
C54 C 0.4296(3) 0.2087(2) 0.61824(17) 0.0441(9) Uani 1 1 d . . . . .
H54 H 0.420924 0.200822 0.650893 0.053 Uiso 1 1 calc R U . . .
C55 C 0.2300(3) 0.10085(19) 0.61424(15) 0.0364(8) Uani 1 1 d . . . . .
C56 C 0.2561(3) 0.0483(2) 0.58578(17) 0.0421(9) Uani 1 1 d . . . . .
H56 H 0.260598 0.051976 0.551932 0.051 Uiso 1 1 calc R U . . .
C57 C 0.2757(3) -0.0091(2) 0.60584(19) 0.0516(11) Uani 1 1 d . . . . .
H57 H 0.291608 -0.042791 0.585380 0.062 Uiso 1 1 calc R U . . .
C58 C 0.2713(4) -0.0155(2) 0.6568(2) 0.0561(12) Uani 1 1 d . . . . .
H58 H 0.284391 -0.053522 0.670566 0.067 Uiso 1 1 calc R U . . .
C59 C 0.2470(3) 0.0353(2) 0.68695(18) 0.0486(10) Uani 1 1 d . . . . .
H59 H 0.244759 0.032096 0.721105 0.058 Uiso 1 1 calc R U . . .
C60 C 0.2260(3) 0.0917(2) 0.66472(17) 0.0408(9) Uani 1 1 d . . . . .
H60 H 0.208298 0.124806 0.684976 0.049 Uiso 1 1 calc R U . . .
C61 C 0.3616(3) 0.5704(2) 0.63377(17) 0.0450(9) Uani 1 1 d . . . . .
C62 C 0.2968(6) 0.5507(3) 0.5855(2) 0.097(3) Uani 1 1 d . . . . .
H62 H 0.301036 0.579783 0.561106 0.116 Uiso 1 1 calc R U . . .
C63 C 0.2249(7) 0.4884(3) 0.5718(3) 0.122(4) Uani 1 1 d . . . . .
H63 H 0.182468 0.477242 0.538864 0.146 Uiso 1 1 calc R U . . .
C64 C 0.2162(5) 0.4432(3) 0.6067(3) 0.088(2) Uani 1 1 d . . . . .
H64 H 0.169386 0.401585 0.597497 0.106 Uiso 1 1 calc R U . . .
C65 C 0.2781(4) 0.4616(2) 0.6547(2) 0.0584(13) Uani 1 1 d . . . . .
H65 H 0.272380 0.432773 0.679163 0.070 Uiso 1 1 calc R U . . .
C66 C 0.3501(3) 0.5233(2) 0.66755(16) 0.0419(9) Uani 1 1 d . . . . .
H66 H 0.392830 0.533660 0.700429 0.050 Uiso 1 1 calc R U . . .
C67 C 0.3861(3) 0.7011(2) 0.62572(16) 0.0397(8) Uani 1 1 d . . . . .
C68 C 0.3398(3) 0.7407(2) 0.65522(16) 0.0418(9) Uani 1 1 d . . . . .
H68 H 0.346035 0.736473 0.689862 0.050 Uiso 1 1 calc R U . . .
C69 C 0.2840(3) 0.7867(2) 0.63481(18) 0.0466(10) Uani 1 1 d . . . . .
H69 H 0.253142 0.811325 0.655672 0.056 Uiso 1 1 calc R U . . .
C70 C 0.2753(3) 0.7952(2) 0.58358(18) 0.0466(10) Uani 1 1 d . . . . .
H70 H 0.239904 0.826048 0.569867 0.056 Uiso 1 1 calc R U . . .
C71 C 0.3205(3) 0.7569(2) 0.55311(17) 0.0456(9) Uani 1 1 d . . . . .
H71 H 0.314718 0.761754 0.518594 0.055 Uiso 1 1 calc R U . . .
C72 C 0.3739(3) 0.7115(2) 0.57374(15) 0.0397(8) Uani 1 1 d . . . . .
H72 H 0.403328 0.686606 0.552323 0.048 Uiso 1 1 calc R U . . .
C73 C 0.4885(3) 0.66563(18) 0.71031(16) 0.0352(8) Uani 1 1 d . . . . .
C74 C 0.4225(3) 0.6563(2) 0.74556(16) 0.0410(9) Uani 1 1 d . . . . .
H74 H 0.353247 0.632997 0.733064 0.049 Uiso 1 1 calc R U . . .
C75 C 0.4553(3) 0.6798(2) 0.79753(16) 0.0438(9) Uani 1 1 d . . . . .
H75 H 0.408428 0.672269 0.818949 0.053 Uiso 1 1 calc R U . . .
C76 C 0.5584(3) 0.7148(2) 0.81775(17) 0.0464(9) Uani 1 1 d . . . . .
H76 H 0.581182 0.730401 0.852711 0.056 Uiso 1 1 calc R U . . .
C77 C 0.6262(3) 0.7259(2) 0.78533(16) 0.0431(9) Uani 1 1 d . . . . .
H77 H 0.695141 0.749511 0.798398 0.052 Uiso 1 1 calc R U . . .
C78 C 0.5924(3) 0.70206(19) 0.73332(15) 0.0380(8) Uani 1 1 d . . . . .
H78 H 0.640058 0.710331 0.712402 0.046 Uiso 1 1 calc R U . . .
C79 C 0.5451(3) 0.64044(19) 0.62099(14) 0.0344(8) Uani 1 1 d . . . . .
C80 C 0.6094(3) 0.6984(2) 0.60929(16) 0.0410(9) Uani 1 1 d . . . . .
H80 H 0.592193 0.739437 0.615302 0.049 Uiso 1 1 calc R U . . .
C81 C 0.6964(3) 0.6964(2) 0.58937(17) 0.0469(10) Uani 1 1 d . . . . .
H81 H 0.736360 0.735960 0.582682 0.056 Uiso 1 1 calc R U . . .
C82 C 0.7252(4) 0.6369(2) 0.57922(19) 0.0529(11) Uani 1 1 d . . . . .
H82 H 0.783128 0.635666 0.565243 0.063 Uiso 1 1 calc R U . . .
C83 C 0.6653(4) 0.5792(2) 0.59043(18) 0.0517(11) Uani 1 1 d . . . . .
H83 H 0.683982 0.538525 0.584816 0.062 Uiso 1 1 calc R U . . .
C84 C 0.5765(3) 0.5816(2) 0.61023(16) 0.0424(9) Uani 1 1 d . . . . .
H84 H 0.536589 0.541796 0.616450 0.051 Uiso 1 1 calc R U . . .
C85 C 1.1057(4) 0.9466(2) 0.8695(2) 0.0587(12) Uani 1 1 d . . . . .
C86 C 1.2114(5) 0.9662(3) 0.8702(4) 0.120(4) Uani 1 1 d . . . . .
H86 H 1.245059 0.933128 0.861369 0.143 Uiso 1 1 calc R U . . .
C87 C 1.2694(6) 1.0302(4) 0.8830(5) 0.155(5) Uani 1 1 d . . . . .
H87 H 1.338719 1.040862 0.879961 0.186 Uiso 1 1 calc R U . . .
C88 C 1.2217(5) 1.0804(3) 0.9009(3) 0.103(3) Uani 1 1 d . . . . .
H88 H 1.260798 1.124026 0.912544 0.123 Uiso 1 1 calc R U . . .
C89 C 1.1184(4) 1.0639(3) 0.9010(2) 0.0679(14) Uani 1 1 d . . . . .
H89 H 1.085170 1.096591 0.911272 0.082 Uiso 1 1 calc R U . . .
C90 C 1.0614(4) 0.9968(2) 0.88530(18) 0.0527(11) Uani 1 1 d . . . . .
H90 H 0.990655 0.986186 0.885722 0.063 Uiso 1 1 calc R U . . .
C91 C 1.0014(3) 0.8534(2) 0.78762(18) 0.0452(10) Uani 1 1 d . . . . .
C92 C 1.0582(4) 0.8853(3) 0.7545(2) 0.0599(14) Uani 1 1 d . . . . .
H92 H 1.115585 0.920653 0.768702 0.072 Uiso 1 1 calc R U . . .
C93 C 1.0331(4) 0.8668(3) 0.7016(2) 0.0667(16) Uani 1 1 d . . . . .
H93 H 1.073623 0.889482 0.681335 0.080 Uiso 1 1 calc R U . . .
C94 C 0.9491(4) 0.8153(3) 0.6791(2) 0.0628(14) Uani 1 1 d . . . . .
H94 H 0.932782 0.802275 0.643760 0.075 Uiso 1 1 calc R U . . .
C95 C 0.8884(4) 0.7826(3) 0.70970(18) 0.0547(11) Uani 1 1 d . . . . .
H95 H 0.829822 0.748306 0.694892 0.066 Uiso 1 1 calc R U . . .
C96 C 0.9158(3) 0.8016(2) 0.76283(17) 0.0461(10) Uani 1 1 d . . . . .
H96 H 0.874959 0.778618 0.782784 0.055 Uiso 1 1 calc R U . . .
C97 C 1.1210(3) 0.8182(2) 0.8671(2) 0.0578(13) Uani 1 1 d . . . . .
C98 C 1.1384(3) 0.7698(2) 0.8338(2) 0.0549(12) Uani 1 1 d . . . . .
H98 H 1.102805 0.763837 0.799658 0.066 Uiso 1 1 calc R U . . .
C99 C 1.2073(4) 0.7281(3) 0.8481(3) 0.0730(18) Uani 1 1 d . . . . .
H99 H 1.216290 0.695293 0.824203 0.088 Uiso 1 1 calc R U . . .
C100 C 1.2610(4) 0.7377(3) 0.8990(3) 0.094(2) Uani 1 1 d . . . . .
H100 H 1.307770 0.711471 0.909490 0.112 Uiso 1 1 calc R U . . .
C101 C 1.2456(5) 0.7858(3) 0.9340(3) 0.102(3) Uani 1 1 d . . . . .
H101 H 1.279447 0.791238 0.968441 0.123 Uiso 1 1 calc R U . . .
C102 C 1.1792(4) 0.8257(3) 0.9171(3) 0.082(2) Uani 1 1 d . . . . .
H102 H 1.172881 0.859876 0.940650 0.098 Uiso 1 1 calc R U . . .
C103 C 0.9401(3) 0.85449(19) 0.87807(16) 0.0415(9) Uani 1 1 d . . . . .
C104 C 0.9410(4) 0.8303(2) 0.92513(18) 0.0539(11) Uani 1 1 d . . . . .
H104 H 0.998927 0.815375 0.940456 0.065 Uiso 1 1 calc R U . . .
C105 C 0.8584(5) 0.8277(3) 0.9499(2) 0.0703(16) Uani 1 1 d . . . . .
H105 H 0.863427 0.812861 0.981813 0.084 Uiso 1 1 calc R U . . .
C106 C 0.7680(4) 0.8472(2) 0.9274(2) 0.0611(14) Uani 1 1 d . . . . .
H106 H 0.712326 0.844982 0.943639 0.073 Uiso 1 1 calc R U . . .
C107 C 0.7638(4) 0.8699(2) 0.88038(18) 0.0503(10) Uani 1 1 d . . . . .
H107 H 0.704189 0.882842 0.864560 0.060 Uiso 1 1 calc R U . . .
C108 C 0.8472(3) 0.8738(2) 0.85641(17) 0.0450(9) Uani 1 1 d . . . . .
H108 H 0.842046 0.889591 0.824863 0.054 Uiso 1 1 calc R U . . .
C109 C 1.2757(3) 0.41284(19) 0.88150(15) 0.0347(8) Uani 1 1 d . . . . .
C110 C 1.2921(3) 0.4284(2) 0.83355(16) 0.0389(8) Uani 1 1 d . . . . .
H110 H 1.312278 0.397396 0.812450 0.047 Uiso 1 1 calc R U . . .
C111 C 1.2791(3) 0.4887(2) 0.81606(17) 0.0468(10) Uani 1 1 d . . . . .
H111 H 1.288907 0.496563 0.783564 0.056 Uiso 1 1 calc R U . . .
C112 C 1.2520(3) 0.5364(2) 0.84691(18) 0.0471(10) Uani 1 1 d . . . . .
H112 H 1.244125 0.576672 0.835453 0.056 Uiso 1 1 calc R U . . .
C113 C 1.2366(3) 0.5243(2) 0.89480(17) 0.0428(9) Uani 1 1 d . . . . .
H113 H 1.218494 0.556477 0.915844 0.051 Uiso 1 1 calc R U . . .
C114 C 1.2482(3) 0.4632(2) 0.91179(15) 0.0398(8) Uani 1 1 d . . . . .
H114 H 1.237300 0.455767 0.944188 0.048 Uiso 1 1 calc R U . . .
C115 C 1.3109(3) 0.2878(2) 0.86182(14) 0.0348(8) Uani 1 1 d . . . . .
C116 C 1.2516(3) 0.2234(2) 0.84091(16) 0.0402(8) Uani 1 1 d . . . . .
H116 H 1.186367 0.209310 0.848518 0.048 Uiso 1 1 calc R U . . .
C117 C 1.2856(3) 0.1794(2) 0.80930(17) 0.0499(10) Uani 1 1 d . . . . .
H117 H 1.244847 0.136245 0.797341 0.060 Uiso 1 1 calc R U . . .
C118 C 1.3804(3) 0.2001(3) 0.79567(17) 0.0532(11) Uani 1 1 d . . . . .
H118 H 1.402106 0.171631 0.773166 0.064 Uiso 1 1 calc R U . . .
C119 C 1.4423(3) 0.2625(3) 0.81532(16) 0.0499(11) Uani 1 1 d . . . . .
H119 H 1.506425 0.276237 0.806457 0.060 Uiso 1 1 calc R U . . .
C120 C 1.4094(3) 0.3055(2) 0.84862(15) 0.0413(9) Uani 1 1 d . . . . .
H120 H 1.453506 0.347071 0.862598 0.050 Uiso 1 1 calc R U . . .
C121 C 1.3561(3) 0.34531(18) 0.95660(13) 0.0316(7) Uani 1 1 d . . . . .
C122 C 1.3579(3) 0.28840(19) 0.98224(15) 0.0357(8) Uani 1 1 d . . . . .
H122 H 1.308779 0.248628 0.968182 0.043 Uiso 1 1 calc R U . . .
C123 C 1.4308(3) 0.28954(19) 1.02803(14) 0.0354(8) Uani 1 1 d . . . . .
H123 H 1.429027 0.251357 1.044076 0.043 Uiso 1 1 calc R U . . .
C124 C 1.5053(3) 0.3483(2) 1.04903(15) 0.0400(8) Uani 1 1 d . . . . .
H124 H 1.553788 0.349686 1.079371 0.048 Uiso 1 1 calc R U . . .
C125 C 1.5074(3) 0.4047(2) 1.02481(16) 0.0415(9) Uani 1 1 d . . . . .
H125 H 1.557676 0.444051 1.038597 0.050 Uiso 1 1 calc R U . . .
C126 C 1.4339(3) 0.40237(19) 0.97973(15) 0.0349(8) Uani 1 1 d . . . . .
H126 H 1.436676 0.440959 0.964138 0.042 Uiso 1 1 calc R U . . .
C127 C 1.1520(3) 0.30921(17) 0.90393(15) 0.0324(7) Uani 1 1 d . . . . .
C128 C 1.1170(3) 0.29168(18) 0.94730(15) 0.0360(8) Uani 1 1 d . . . . .
H128 H 1.165202 0.297857 0.978463 0.043 Uiso 1 1 calc R U . . .
C129 C 1.0105(3) 0.2648(2) 0.94540(17) 0.0450(9) Uani 1 1 d . . . . .
H129 H 0.989731 0.253803 0.975269 0.054 Uiso 1 1 calc R U . . .
C130 C 0.9363(3) 0.2545(2) 0.89999(18) 0.0473(10) Uani 1 1 d . . . . .
H130 H 0.866183 0.236192 0.898852 0.057 Uiso 1 1 calc R U . . .
C131 C 0.9687(3) 0.2720(2) 0.85608(17) 0.0441(9) Uani 1 1 d . . . . .
H131 H 0.919839 0.265672 0.825117 0.053 Uiso 1 1 calc R U . . .
C132 C 1.0748(3) 0.29934(19) 0.85802(15) 0.0374(8) Uani 1 1 d . . . . .
H132 H 1.094755 0.311265 0.828196 0.045 Uiso 1 1 calc R U . . .
B79 B 0.2218(3) 0.1706(2) 0.58988(17) 0.0341(8) Uani 1 1 d . . . . .
B104 B 1.2750(3) 0.34019(19) 0.90138(16) 0.0302(8) Uani 1 1 d . . . . .
B129 B 0.4455(3) 0.6440(2) 0.64853(17) 0.0362(9) Uani 1 1 d . . . . .
B154 B 1.0406(3) 0.8681(2) 0.8501(2) 0.0460(11) Uani 1 1 d . . . . .
N1 N 0.8256(2) 0.55252(17) 0.76827(13) 0.0387(7) Uani 1 1 d . . . . .
N2 N 0.9011(2) 0.62243(17) 0.87869(13) 0.0365(7) Uani 1 1 d D . . . .
N3 N 0.6886(2) 0.54654(16) 0.88382(12) 0.0352(6) Uani 1 1 d . . . . .
N4 N 0.6110(2) 0.48347(17) 0.77268(12) 0.0369(7) Uani 1 1 d D . . . .
N5 N 0.9295(2) 0.48790(16) 0.83669(12) 0.0356(7) Uani 1 1 d . . . . .
N6 N 0.9750(2) 0.45206(17) 0.87282(13) 0.0374(7) Uani 1 1 d . . . . .
N7 N 1.0127(3) 0.4287(2) 0.95504(15) 0.0471(8) Uani 1 1 d . . . . .
N8 N 0.7022(2) 0.41651(15) 0.86266(12) 0.0342(6) Uani 1 1 d . . . . .
N9 N 0.7096(3) 0.34997(16) 0.85223(13) 0.0368(7) Uani 1 1 d . . . . .
N10 N 0.7115(2) 0.25892(16) 0.79863(13) 0.0386(7) Uani 1 1 d . . . . .
H10A H 0.714377 0.238610 0.769584 0.046 Uiso 1 1 calc R U . . .
H10B H 0.703184 0.236633 0.823649 0.046 Uiso 1 1 calc R U . . .
N11 N 0.8466(2) 0.00029(15) 0.62166(12) 0.0324(6) Uani 1 1 d . . . . .
N12 N 0.9368(2) 0.08970(17) 0.72452(13) 0.0370(7) Uani 1 1 d D . . . .
N13 N 0.7402(2) 0.00916(16) 0.74356(13) 0.0380(7) Uani 1 1 d . . . . .
N14 N 0.6555(2) -0.08556(16) 0.64505(13) 0.0371(7) Uani 1 1 d D . . . .
N15 N 0.8144(2) 0.12867(15) 0.63033(12) 0.0315(6) Uani 1 1 d . . . . .
N16 N 0.8009(2) 0.19329(16) 0.63453(12) 0.0355(6) Uani 1 1 d . . . . .
N17 N 0.7909(2) 0.29016(16) 0.68123(13) 0.0389(7) Uani 1 1 d . . . . .
H17D H 0.787114 0.313283 0.708942 0.047 Uiso 1 1 calc R U . . .
H17E H 0.792487 0.308485 0.653781 0.047 Uiso 1 1 calc R U . . .
N18 N 0.6041(2) 0.04487(16) 0.66494(12) 0.0352(7) Uani 1 1 d . . . . .
N19 N 0.5417(2) 0.06634(18) 0.62570(12) 0.0415(7) Uani 1 1 d . . . . .
H19 H 0.507853 0.096007 0.632521 0.050 Uiso 1 1 calc R U . . .
N20 N 0.4815(3) 0.0703(2) 0.54031(14) 0.0523(9) Uani 1 1 d . . . . .
H20C H 0.474122 0.056810 0.508150 0.063 Uiso 1 1 calc R U . . .
H20D H 0.455555 0.102940 0.549802 0.063 Uiso 1 1 calc R U . . .
O18 O 0.7925(2) 0.19532(13) 0.71894(10) 0.0383(6) Uani 1 1 d . . . . .
O26 O 0.5726(2) -0.00683(14) 0.56433(10) 0.0395(6) Uani 1 1 d . . . . .
O48 O 0.7322(2) 0.36039(14) 0.77057(10) 0.0397(6) Uani 1 1 d . . . . .
O56 O 0.9412(2) 0.51653(14) 0.93808(11) 0.0401(6) Uani 1 1 d . . . . .
H6C H 0.992(3) 0.413(2) 0.8595(16) 0.034(10) Uiso 1 1 d . . . . .
H7C H 1.037(4) 0.394(2) 0.9441(18) 0.045(12) Uiso 1 1 d . . . . .
H7D H 1.030(3) 0.450(2) 0.9923(18) 0.042(12) Uiso 1 1 d . . . . .
H16C H 0.811(4) 0.221(3) 0.606(2) 0.068(16) Uiso 1 1 d . . . . .
H9C H 0.712(4) 0.332(3) 0.884(2) 0.062(15) Uiso 1 1 d . . . . .
H12C H 0.883(2) 0.087(2) 0.7019(14) 0.053(14) Uiso 1 1 d D . . . .
H14C H 0.667(4) -0.0437(6) 0.648(2) 0.062(16) Uiso 1 1 d D . . . .
H2C H 0.885(5) 0.5807(8) 0.868(2) 0.10(2) Uiso 1 1 d D . . . .
H4C H 0.666(2) 0.475(3) 0.7882(19) 0.070(17) Uiso 1 1 d D . . . .
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 111.0(3) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 109.6(3) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C4 114.8(3) . . ?
N2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
N3 C4 C3 112.7(3) . . ?
N3 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
N3 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 C6 111.3(3) . . ?
N3 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N4 C6 C5 111.3(3) . . ?
N4 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N4 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N4 C7 C8 113.9(3) . . ?
N4 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
N4 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 C7 113.9(3) . . ?
N1 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 C10 113.8(3) . . ?
N1 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N5 C10 C9 118.0(3) . . ?
N5 C10 C11 125.9(3) . . ?
C9 C10 C11 116.0(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O56 C12 N7 122.4(4) . . ?
O56 C12 N6 122.4(3) . . ?
N7 C12 N6 115.2(3) . . ?
N3 C13 C14 115.0(3) . . ?
N3 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
N3 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N8 C14 C13 119.2(3) . . ?
N8 C14 C15 125.5(4) . . ?
C13 C14 C15 115.2(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O48 C16 N10 123.1(4) . . ?
O48 C16 N9 123.9(4) . . ?
N10 C16 N9 113.0(3) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N11 C19 C20 114.1(3) . . ?
N11 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N11 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N14 C20 C19 114.5(3) . . ?
N14 C20 H20A 108.6 . . ?
C19 C20 H20A 108.6 . . ?
N14 C20 H20B 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 N14 109.8(3) . . ?
C22 C21 H21A 109.7 . . ?
N14 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
N14 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
N13 C22 C21 110.6(3) . . ?
N13 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
N13 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
N13 C23 C24 112.8(3) . . ?
N13 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
N13 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N12 C24 C23 114.0(3) . . ?
N12 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
N12 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 N12 111.3(3) . . ?
C26 C25 H25A 109.4 . . ?
N12 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
N12 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N11 C26 C25 110.9(3) . . ?
N11 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
N11 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N11 C27 C28 114.9(3) . . ?
N11 C27 H27A 108.5 . . ?
C28 C27 H27A 108.5 . . ?
N11 C27 H27B 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
N15 C28 C27 120.4(3) . . ?
N15 C28 C29 124.3(4) . . ?
C27 C28 C29 115.2(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O18 C30 N17 123.3(4) . . ?
O18 C30 N16 122.2(4) . . ?
N17 C30 N16 114.6(3) . . ?
N13 C31 C32 113.9(3) . . ?
N13 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
N13 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
N18 C32 C33 125.1(4) . . ?
N18 C32 C31 119.5(3) . . ?
C33 C32 C31 115.3(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O26 C34 N20 122.7(4) . . ?
O26 C34 N19 122.4(4) . . ?
N20 C34 N19 114.9(4) . . ?
N14 C35 H35A 109.5 . . ?
N14 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N14 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N12 C36 H36A 109.5 . . ?
N12 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N12 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 114.6(3) . . ?
C38 C37 B79 125.5(3) . . ?
C42 C37 B79 119.8(3) . . ?
C37 C38 C39 123.4(4) . . ?
C37 C38 H38 118.3 . . ?
C39 C38 H38 118.3 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 119.0(4) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C42 C41 C40 119.3(4) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C41 C42 C37 123.7(4) . . ?
C41 C42 H42 118.1 . . ?
C37 C42 H42 118.1 . . ?
C44 C43 C48 114.5(4) . . ?
C44 C43 B79 123.1(3) . . ?
C48 C43 B79 122.3(3) . . ?
C45 C44 C43 123.0(4) . . ?
C45 C44 H44 118.5 . . ?
C43 C44 H44 118.5 . . ?
C46 C45 C44 121.1(4) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 118.3(4) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 H46 120.9 . . ?
C48 C47 C46 119.6(4) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C43 123.5(4) . . ?
C47 C48 H48 118.2 . . ?
C43 C48 H48 118.2 . . ?
C54 C49 C50 115.1(3) . . ?
C54 C49 B79 120.6(3) . . ?
C50 C49 B79 124.2(3) . . ?
C49 C50 C51 122.1(4) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
C52 C51 C50 120.4(4) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C51 118.6(3) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C52 C53 C54 120.1(4) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 123.5(4) . . ?
C53 C54 H54 118.2 . . ?
C49 C54 H54 118.2 . . ?
C60 C55 C56 114.7(4) . . ?
C60 C55 B79 124.8(4) . . ?
C56 C55 B79 120.0(3) . . ?
C57 C56 C55 123.3(4) . . ?
C57 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
C56 C57 C58 119.7(4) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C59 C58 C57 119.5(4) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 118.8(4) . . ?
C58 C59 H59 120.6 . . ?
C60 C59 H59 120.6 . . ?
C55 C60 C59 124.1(4) . . ?
C55 C60 H60 118.0 . . ?
C59 C60 H60 118.0 . . ?
C62 C61 C66 114.6(4) . . ?
C62 C61 B129 121.2(4) . . ?
C66 C61 B129 124.2(4) . . ?
C61 C62 C63 122.5(5) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 H62 118.8 . . ?
C64 C63 C62 120.8(6) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C65 C64 C63 118.0(5) . . ?
C65 C64 H64 121.0 . . ?
C63 C64 H64 121.0 . . ?
C64 C65 C66 120.6(4) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C61 123.5(4) . . ?
C65 C66 H66 118.3 . . ?
C61 C66 H66 118.3 . . ?
C68 C67 C72 114.6(4) . . ?
C68 C67 B129 123.2(4) . . ?
C72 C67 B129 122.1(4) . . ?
C67 C68 C69 123.0(4) . . ?
C67 C68 H68 118.5 . . ?
C69 C68 H68 118.5 . . ?
C70 C69 C68 119.8(4) . . ?
C70 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
C69 C70 C71 118.8(4) . . ?
C69 C70 H70 120.6 . . ?
C71 C70 H70 120.6 . . ?
C72 C71 C70 120.5(4) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C71 C72 C67 123.3(4) . . ?
C71 C72 H72 118.4 . . ?
C67 C72 H72 118.4 . . ?
C74 C73 C78 113.6(4) . . ?
C74 C73 B129 122.8(3) . . ?
C78 C73 B129 123.3(3) . . ?
C75 C74 C73 123.7(4) . . ?
C75 C74 H74 118.1 . . ?
C73 C74 H74 118.1 . . ?
C74 C75 C76 119.9(4) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 119.1(4) . . ?
C77 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C76 C77 C78 120.3(4) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C77 C78 C73 123.3(3) . . ?
C77 C78 H78 118.3 . . ?
C73 C78 H78 118.3 . . ?
C84 C79 C80 114.3(4) . . ?
C84 C79 B129 123.1(3) . . ?
C80 C79 B129 122.4(3) . . ?
C81 C80 C79 122.8(4) . . ?
C81 C80 H80 118.6 . . ?
C79 C80 H80 118.6 . . ?
C82 C81 C80 121.2(4) . . ?
C82 C81 H81 119.4 . . ?
C80 C81 H81 119.4 . . ?
C81 C82 C83 118.1(4) . . ?
C81 C82 H82 121.0 . . ?
C83 C82 H82 121.0 . . ?
C82 C83 C84 120.2(4) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C79 C84 C83 123.4(4) . . ?
C79 C84 H84 118.3 . . ?
C83 C84 H84 118.3 . . ?
C90 C85 C86 115.1(5) . . ?
C90 C85 B154 123.9(4) . . ?
C86 C85 B154 121.0(5) . . ?
C87 C86 C85 124.8(7) . . ?
C87 C86 H86 117.6 . . ?
C85 C86 H86 117.6 . . ?
C86 C87 C88 118.4(7) . . ?
C86 C87 H87 120.8 . . ?
C88 C87 H87 120.8 . . ?
C89 C88 C87 119.1(6) . . ?
C89 C88 H88 120.5 . . ?
C87 C88 H88 120.5 . . ?
C88 C89 C90 119.5(6) . . ?
C88 C89 H89 120.2 . . ?
C90 C89 H89 120.2 . . ?
C85 C90 C89 123.0(5) . . ?
C85 C90 H90 118.5 . . ?
C89 C90 H90 118.5 . . ?
C96 C91 C92 114.3(5) . . ?
C96 C91 B154 122.2(3) . . ?
C92 C91 B154 123.0(4) . . ?
C93 C92 C91 123.3(5) . . ?
C93 C92 H92 118.3 . . ?
C91 C92 H92 118.3 . . ?
C94 C93 C92 120.2(4) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
C93 C94 C95 119.3(5) . . ?
C93 C94 H94 120.4 . . ?
C95 C94 H94 120.4 . . ?
C94 C95 C96 119.5(5) . . ?
C94 C95 H95 120.3 . . ?
C96 C95 H95 120.3 . . ?
C95 C96 C91 123.4(4) . . ?
C95 C96 H96 118.3 . . ?
C91 C96 H96 118.3 . . ?
C98 C97 C102 114.9(5) . . ?
C98 C97 B154 124.0(5) . . ?
C102 C97 B154 121.0(5) . . ?
C97 C98 C99 123.9(6) . . ?
C97 C98 H98 118.0 . . ?
C99 C98 H98 118.0 . . ?
C100 C99 C98 117.7(6) . . ?
C100 C99 H99 121.1 . . ?
C98 C99 H99 121.1 . . ?
C101 C100 C99 120.4(6) . . ?
C101 C100 H100 119.8 . . ?
C99 C100 H100 119.8 . . ?
C100 C101 C102 118.6(7) . . ?
C100 C101 H101 120.7 . . ?
C102 C101 H101 120.7 . . ?
C101 C102 C97 124.2(7) . . ?
C101 C102 H102 117.9 . . ?
C97 C102 H102 117.9 . . ?
C104 C103 C108 115.1(4) . . ?
C104 C103 B154 125.2(4) . . ?
C108 C103 B154 119.5(3) . . ?
C105 C104 C103 122.5(5) . . ?
C105 C104 H104 118.7 . . ?
C103 C104 H104 118.7 . . ?
C104 C105 C106 120.7(5) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C107 C106 C105 118.1(4) . . ?
C107 C106 H106 120.9 . . ?
C105 C106 H106 121.0 . . ?
C106 C107 C108 120.9(5) . . ?
C106 C107 H107 119.6 . . ?
C108 C107 H107 119.6 . . ?
C107 C108 C103 122.6(4) . . ?
C107 C108 H108 118.7 . . ?
C103 C108 H108 118.7 . . ?
C110 C109 C114 115.2(4) . . ?
C110 C109 B104 125.3(3) . . ?
C114 C109 B104 119.3(3) . . ?
C111 C110 C109 122.7(4) . . ?
C111 C110 H110 118.7 . . ?
C109 C110 H110 118.7 . . ?
C112 C111 C110 120.1(4) . . ?
C112 C111 H111 119.9 . . ?
C110 C111 H111 119.9 . . ?
C113 C112 C111 119.8(4) . . ?
C113 C112 H112 120.1 . . ?
C111 C112 H112 120.1 . . ?
C112 C113 C114 119.8(4) . . ?
C112 C113 H113 120.1 . . ?
C114 C113 H113 120.1 . . ?
C113 C114 C109 122.5(4) . . ?
C113 C114 H114 118.8 . . ?
C109 C114 H114 118.8 . . ?
C116 C115 C120 115.2(4) . . ?
C116 C115 B104 124.2(3) . . ?
C120 C115 B104 120.5(3) . . ?
C117 C116 C115 123.0(4) . . ?
C117 C116 H116 118.5 . . ?
C115 C116 H116 118.5 . . ?
C118 C117 C116 119.6(4) . . ?
C118 C117 H117 120.2 . . ?
C116 C117 H117 120.2 . . ?
C119 C118 C117 120.0(4) . . ?
C119 C118 H118 120.0 . . ?
C117 C118 H118 120.0 . . ?
C118 C119 C120 120.1(4) . . ?
C118 C119 H119 120.0 . . ?
C120 C119 H119 120.0 . . ?
C119 C120 C115 122.1(4) . . ?
C119 C120 H120 119.0 . . ?
C115 C120 H120 119.0 . . ?
C126 C121 C122 114.8(3) . . ?
C126 C121 B104 124.0(3) . . ?
C122 C121 B104 120.9(3) . . ?
C123 C122 C121 122.7(3) . . ?
C123 C122 H122 118.6 . . ?
C121 C122 H122 118.6 . . ?
C124 C123 C122 119.2(3) . . ?
C124 C123 H123 120.4 . . ?
C122 C123 H123 120.4 . . ?
C125 C124 C123 119.9(4) . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C126 119.7(4) . . ?
C124 C125 H125 120.2 . . ?
C126 C125 H125 120.2 . . ?
C125 C126 C121 123.6(3) . . ?
C125 C126 H126 118.2 . . ?
C121 C126 H126 118.2 . . ?
C128 C127 C132 116.3(3) . . ?
C128 C127 B104 126.0(3) . . ?
C132 C127 B104 117.7(3) . . ?
C127 C128 C129 121.8(4) . . ?
C127 C128 H128 119.1 . . ?
C129 C128 H128 119.1 . . ?
C130 C129 C128 121.1(4) . . ?
C130 C129 H129 119.5 . . ?
C128 C129 H129 119.5 . . ?
C129 C130 C131 118.5(3) . . ?
C129 C130 H130 120.7 . . ?
C131 C130 H130 120.7 . . ?
C130 C131 C132 120.4(4) . . ?
C130 C131 H131 119.8 . . ?
C132 C131 H131 119.8 . . ?
C131 C132 C127 121.9(4) . . ?
C131 C132 H132 119.1 . . ?
C127 C132 H132 119.1 . . ?
C37 B79 C43 107.5(3) . . ?
C37 B79 C55 112.8(3) . . ?
C43 B79 C55 111.6(3) . . ?
C37 B79 C49 109.7(3) . . ?
C43 B79 C49 112.3(3) . . ?
C55 B79 C49 103.1(3) . . ?
C109 B104 C121 113.2(3) . . ?
C109 B104 C115 112.8(3) . . ?
C121 B104 C115 104.5(3) . . ?
C109 B104 C127 105.1(3) . . ?
C121 B104 C127 112.2(3) . . ?
C115 B104 C127 109.0(3) . . ?
C73 B129 C61 112.5(3) . . ?
C73 B129 C67 108.3(3) . . ?
C61 B129 C67 108.5(3) . . ?
C73 B129 C79 109.7(3) . . ?
C61 B129 C79 108.3(3) . . ?
C67 B129 C79 109.5(3) . . ?
C91 B154 C85 111.2(4) . . ?
C91 B154 C103 111.0(3) . . ?
C85 B154 C103 107.6(4) . . ?
C91 B154 C97 107.3(4) . . ?
C85 B154 C97 108.4(4) . . ?
C103 B154 C97 111.2(4) . . ?
C8 N1 C1 111.3(3) . . ?
C8 N1 C9 111.6(3) . . ?
C1 N1 C9 111.5(3) . . ?
C17 N2 C3 108.8(3) . . ?
C17 N2 C2 109.6(3) . . ?
C3 N2 C2 111.3(3) . . ?
C17 N2 H2C 109(5) . . ?
C3 N2 H2C 113(5) . . ?
C2 N2 H2C 106(5) . . ?
C13 N3 C5 110.6(3) . . ?
C13 N3 C4 111.9(3) . . ?
C5 N3 C4 110.3(3) . . ?
C6 N4 C18 110.7(3) . . ?
C6 N4 C7 113.1(3) . . ?
C18 N4 C7 107.6(3) . . ?
C6 N4 H4C 117(4) . . ?
C18 N4 H4C 107(4) . . ?
C7 N4 H4C 100(4) . . ?
C10 N5 N6 115.4(3) . . ?
C12 N6 N5 118.6(3) . . ?
C12 N6 H6C 124(3) . . ?
N5 N6 H6C 116(3) . . ?
C12 N7 H7C 122(3) . . ?
C12 N7 H7D 112(3) . . ?
H7C N7 H7D 123(4) . . ?
C14 N8 N9 114.6(3) . . ?
C16 N9 N8 120.2(3) . . ?
C16 N9 H9C 133(3) . . ?
N8 N9 H9C 107(3) . . ?
C16 N10 H10A 120.0 . . ?
C16 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C27 N11 C26 110.6(3) . . ?
C27 N11 C19 111.8(3) . . ?
C26 N11 C19 110.0(3) . . ?
C24 N12 C25 113.5(3) . . ?
C24 N12 C36 108.1(3) . . ?
C25 N12 C36 111.4(3) . . ?
C24 N12 H12C 115(3) . . ?
C25 N12 H12C 101(4) . . ?
C36 N12 H12C 108(3) . . ?
C31 N13 C22 110.7(3) . . ?
C31 N13 C23 112.0(3) . . ?
C22 N13 C23 110.7(3) . . ?
C35 N14 C20 109.9(3) . . ?
C35 N14 C21 109.7(3) . . ?
C20 N14 C21 113.0(3) . . ?
C35 N14 H14C 111(4) . . ?
C20 N14 H14C 107(4) . . ?
C21 N14 H14C 107(4) . . ?
C28 N15 N16 115.8(3) . . ?
C30 N16 N15 120.1(3) . . ?
C30 N16 H16C 119(3) . . ?
N15 N16 H16C 120(3) . . ?
C30 N17 H17D 120.0 . . ?
C30 N17 H17E 120.0 . . ?
H17D N17 H17E 120.0 . . ?
C32 N18 N19 114.8(3) . . ?
C34 N19 N18 119.7(3) . . ?
C34 N19 H19 120.1 . . ?
N18 N19 H19 120.1 . . ?
C34 N20 H20C 120.0 . . ?
C34 N20 H20D 120.0 . . ?
H20C N20 H20D 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.455(5) . ?
C1 C2 1.534(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.522(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.507(5) . ?
C3 C4 1.514(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.483(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.474(5) . ?
C5 C6 1.513(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.488(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N4 1.509(5) . ?
C7 C8 1.511(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.454(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.463(5) . ?
C9 C10 1.504(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N5 1.272(5) . ?
C10 C11 1.509(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O56 1.232(5) . ?
C12 N7 1.345(5) . ?
C12 N6 1.358(5) . ?
C13 N3 1.459(5) . ?
C13 C14 1.486(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N8 1.284(5) . ?
C14 C15 1.503(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O48 1.233(5) . ?
C16 N10 1.348(5) . ?
C16 N9 1.362(5) . ?
C17 N2 1.495(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N4 1.493(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N11 1.475(5) . ?
C19 C20 1.519(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N14 1.510(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.502(6) . ?
C21 N14 1.513(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N13 1.475(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N13 1.476(5) . ?
C23 C24 1.529(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N12 1.491(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.507(5) . ?
C25 N12 1.509(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N11 1.474(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N11 1.458(5) . ?
C27 C28 1.490(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N15 1.284(5) . ?
C28 C29 1.511(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O18 1.239(5) . ?
C30 N17 1.359(5) . ?
C30 N16 1.370(5) . ?
C31 N13 1.474(5) . ?
C31 C32 1.522(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N18 1.293(5) . ?
C32 C33 1.481(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O26 1.233(5) . ?
C34 N20 1.344(5) . ?
C34 N19 1.370(5) . ?
C35 N14 1.499(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N12 1.516(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.387(6) . ?
C37 C42 1.413(5) . ?
C37 B79 1.641(5) . ?
C38 C39 1.404(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.378(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.404(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.384(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.397(5) . ?
C43 C48 1.401(6) . ?
C43 B79 1.651(5) . ?
C44 C45 1.381(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.369(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.401(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.383(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.397(6) . ?
C49 C50 1.404(6) . ?
C49 B79 1.664(5) . ?
C50 C51 1.409(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.388(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.386(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.392(6) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C60 1.394(6) . ?
C55 C56 1.409(6) . ?
C55 B79 1.649(5) . ?
C56 C57 1.396(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.398(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.392(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.410(6) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C62 1.380(7) . ?
C61 C66 1.394(6) . ?
C61 B129 1.649(5) . ?
C62 C63 1.402(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.383(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.359(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.392(6) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.399(6) . ?
C67 C72 1.413(6) . ?
C67 B129 1.651(6) . ?
C68 C69 1.411(6) . ?
C68 H68 0.9300 . ?
C69 C70 1.386(6) . ?
C69 H69 0.9300 . ?
C70 C71 1.389(6) . ?
C70 H70 0.9300 . ?
C71 C72 1.385(6) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.415(5) . ?
C73 C78 1.421(5) . ?
C73 B129 1.628(6) . ?
C74 C75 1.383(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.392(6) . ?
C75 H75 0.9300 . ?
C76 C77 1.376(6) . ?
C76 H76 0.9300 . ?
C77 C78 1.385(6) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 C84 1.386(6) . ?
C79 C80 1.419(5) . ?
C79 B129 1.658(5) . ?
C80 C81 1.380(6) . ?
C80 H80 0.9300 . ?
C81 C82 1.379(6) . ?
C81 H81 0.9300 . ?
C82 C83 1.383(7) . ?
C82 H82 0.9300 . ?
C83 C84 1.403(6) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 C90 1.368(7) . ?
C85 C86 1.384(7) . ?
C85 B154 1.649(7) . ?
C86 C87 1.356(9) . ?
C86 H86 0.9300 . ?
C87 C88 1.420(11) . ?
C87 H87 0.9300 . ?
C88 C89 1.354(9) . ?
C88 H88 0.9300 . ?
C89 C90 1.413(7) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 C96 1.396(7) . ?
C91 C92 1.402(6) . ?
C91 B154 1.632(7) . ?
C92 C93 1.389(8) . ?
C92 H92 0.9300 . ?
C93 C94 1.367(9) . ?
C93 H93 0.9300 . ?
C94 C95 1.387(7) . ?
C94 H94 0.9300 . ?
C95 C96 1.395(7) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
C97 C98 1.362(8) . ?
C97 C102 1.389(8) . ?
C97 B154 1.669(6) . ?
C98 C99 1.410(7) . ?
C98 H98 0.9300 . ?
C99 C100 1.386(10) . ?
C99 H99 0.9300 . ?
C100 C101 1.375(11) . ?
C100 H100 0.9300 . ?
C101 C102 1.374(8) . ?
C101 H101 0.9300 . ?
C102 H102 0.9300 . ?
C103 C104 1.398(6) . ?
C103 C108 1.417(6) . ?
C103 B154 1.653(6) . ?
C104 C105 1.392(8) . ?
C104 H104 0.9300 . ?
C105 C106 1.398(9) . ?
C105 H105 0.9300 . ?
C106 C107 1.381(7) . ?
C106 H106 0.9300 . ?
C107 C108 1.387(6) . ?
C107 H107 0.9300 . ?
C108 H108 0.9300 . ?
C109 C110 1.401(6) . ?
C109 C114 1.411(6) . ?
C109 B104 1.634(5) . ?
C110 C111 1.401(6) . ?
C110 H110 0.9300 . ?
C111 C112 1.377(7) . ?
C111 H111 0.9300 . ?
C112 C113 1.377(6) . ?
C112 H112 0.9300 . ?
C113 C114 1.407(6) . ?
C113 H113 0.9300 . ?
C114 H114 0.9300 . ?
C115 C116 1.397(6) . ?
C115 C120 1.416(5) . ?
C115 B104 1.650(5) . ?
C116 C117 1.387(6) . ?
C116 H116 0.9300 . ?
C117 C118 1.384(6) . ?
C117 H117 0.9300 . ?
C118 C119 1.368(7) . ?
C118 H118 0.9300 . ?
C119 C120 1.394(6) . ?
C119 H119 0.9300 . ?
C120 H120 0.9300 . ?
C121 C126 1.395(5) . ?
C121 C122 1.416(5) . ?
C121 B104 1.636(5) . ?
C122 C123 1.405(5) . ?
C122 H122 0.9300 . ?
C123 C124 1.386(6) . ?
C123 H123 0.9300 . ?
C124 C125 1.382(6) . ?
C124 H124 0.9300 . ?
C125 C126 1.391(6) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C127 C128 1.388(5) . ?
C127 C132 1.411(5) . ?
C127 B104 1.655(5) . ?
C128 C129 1.408(5) . ?
C128 H128 0.9300 . ?
C129 C130 1.379(6) . ?
C129 H129 0.9300 . ?
C130 C131 1.386(6) . ?
C130 H130 0.9300 . ?
C131 C132 1.403(5) . ?
C131 H131 0.9300 . ?
C132 H132 0.9300 . ?
N2 H2C 0.848(10) . ?
N4 H4C 0.832(10) . ?
N5 N6 1.395(4) . ?
N6 H6C 0.95(4) . ?
N7 H7C 0.90(5) . ?
N7 H7D 1.01(5) . ?
N8 N9 1.401(4) . ?
N9 H9C 0.96(5) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N12 H12C 0.835(10) . ?
N14 H14C 0.837(10) . ?
N15 N16 1.378(4) . ?
N16 H16C 1.02(5) . ?
N17 H17D 0.8600 . ?
N17 H17E 0.8600 . ?
N18 N19 1.378(5) . ?
N19 H19 0.8600 . ?
N20 H20C 0.8600 . ?
N20 H20D 0.8600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3B O56 0.97 2.59 3.161(5) 117.6 .
C13 H13B O56 0.97 2.53 3.143(4) 120.9 .
C17 H17B O56 0.96 2.38 2.941(5) 117.1 .
C18 H18B O48 0.96 2.45 3.171(5) 132.0 .
C20 H20A O26 0.97 2.48 3.124(5) 123.9 .
C27 H27A O26 0.97 2.42 3.144(4) 130.9 .
C35 H35B O26 0.96 2.33 3.003(5) 126.6 .
C36 H36A O18 0.96 2.47 3.143(5) 127.1 .
N20 H20C O26 0.86 2.03 2.866(5) 165.5 2_656
N7 H7D O56 1.01(5) 1.86(5) 2.875(5) 176(4) 2_767
N17 H17D O48 0.86 2.16 3.002(4) 164.3 .
N10 H10A O18 0.86 2.11 2.904(4) 153.2 .
C3 H3B O56 0.97 2.59 3.161(5) 117.6 .
C13 H13B O56 0.97 2.53 3.143(4) 120.9 .
C17 H17B O56 0.96 2.38 2.941(5) 117.1 .
C18 H18B O48 0.96 2.45 3.171(5) 132.0 .
C20 H20A O26 0.97 2.48 3.124(5) 123.9 .
C27 H27A O26 0.97 2.42 3.144(4) 130.9 .
C35 H35B O26 0.96 2.33 3.003(5) 126.6 .
C36 H36A O18 0.96 2.47 3.143(5) 127.1 .
N20 H20C O26 0.86 2.03 2.866(5) 165.5 2_656
N7 H7D O56 1.01(5) 1.86(5) 2.875(5) 176(4) 2_767
N10 H10A O18 0.86 2.11 2.904(4) 153.2 .
C3 H3B O56 0.97 2.59 3.161(5) 117.6 .
C13 H13B O56 0.97 2.53 3.143(4) 120.9 .
C17 H17B O56 0.96 2.38 2.941(5) 117.1 .
C18 H18B O48 0.96 2.45 3.171(5) 132.0 .
C20 H20A O26 0.97 2.48 3.124(5) 123.9 .
C27 H27A O26 0.97 2.42 3.144(4) 130.9 .
C35 H35B O26 0.96 2.33 3.003(5) 126.6 .
C36 H36A O18 0.96 2.47 3.143(5) 127.1 .
N17 H17D O48 0.86 2.16 3.002(4) 164.3 .
N20 H20C O26 0.86 2.03 2.866(5) 165.5 2_656
N7 H7D O56 1.01(5) 1.86(5) 2.875(5) 176(4) 2_767
N10 H10A O18 0.86 2.11 2.904(4) 153.2 .
N12 H12C N11 0.835(10) 2.56(5) 3.042(5) 118(4) .
N12 H12C N15 0.835(10) 2.28(3) 3.003(4) 145(4) .
N14 H14C N13 0.837(10) 2.59(5) 2.999(5) 112(4) .
N14 H14C N18 0.837(10) 2.21(3) 2.937(5) 146(5) .
N14 H14C O26 0.837(10) 2.62(5) 3.004(4) 109(4) .
N2 H2C N5 0.848(10) 2.25(4) 3.019(5) 150(6) .
N2 H2C N6 0.848(10) 3.13(4) 3.839(5) 142(6) .
N2 H2C O56 0.848(10) 2.48(6) 2.898(4) 111(5) .
N4 H4C N8 0.832(10) 2.45(4) 3.065(4) 132(5) .
N4 H4C O48 0.832(10) 2.72(5) 3.285(4) 127(5) .
C3 H3B O56 0.97 2.59 3.161(5) 117.6 .
C13 H13B O56 0.97 2.53 3.143(4) 120.9 .
C17 H17B O56 0.96 2.38 2.941(5) 117.1 .
C18 H18B O48 0.96 2.45 3.171(5) 132.0 .
C20 H20A O26 0.97 2.48 3.124(5) 123.9 .
C27 H27A O26 0.97 2.42 3.144(4) 130.9 .
C35 H35B O26 0.96 2.33 3.003(5) 126.6 .
C36 H36A O18 0.96 2.47 3.143(5) 127.1 .
N17 H17D O48 0.86 2.16 3.002(4) 164.3 .
N20 H20C O26 0.86 2.03 2.866(5) 165.5 2_656
N7 H7D O56 1.01(5) 1.86(5) 2.875(5) 176(4) 2_767
N10 H10A O18 0.86 2.11 2.904(4) 153.2 .
N12 H12C N11 0.835(10) 2.56(5) 3.042(5) 118(4) .
N12 H12C N15 0.835(10) 2.28(3) 3.003(4) 145(4) .
N14 H14C N13 0.837(10) 2.59(5) 2.999(5) 112(4) .
N14 H14C N18 0.837(10) 2.21(3) 2.937(5) 146(5) .
N2 H2C N5 0.848(10) 2.25(4) 3.019(5) 150(6) .
N2 H2C N6 0.848(10) 3.13(4) 3.839(5) 142(6) .
N2 H2C O56 0.848(10) 2.48(6) 2.898(4) 111(5) .
N4 H4C N8 0.832(10) 2.45(4) 3.065(4) 132(5) .
N4 H4C O48 0.832(10) 2.72(5) 3.285(4) 127(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 71.9(4) . . . . ?
N2 C3 C4 N3 53.4(4) . . . . ?
N3 C5 C6 N4 68.7(4) . . . . ?
N4 C7 C8 N1 51.8(5) . . . . ?
N1 C9 C10 N5 3.0(5) . . . . ?
N1 C9 C10 C11 -178.6(3) . . . . ?
N3 C13 C14 N8 1.8(5) . . . . ?
N3 C13 C14 C15 178.9(3) . . . . ?
N11 C19 C20 N14 -53.0(5) . . . . ?
N14 C21 C22 N13 -69.9(4) . . . . ?
N13 C23 C24 N12 -53.1(5) . . . . ?
N12 C25 C26 N11 -70.8(4) . . . . ?
N11 C27 C28 N15 -3.5(5) . . . . ?
N11 C27 C28 C29 178.6(3) . . . . ?
N13 C31 C32 N18 -4.0(5) . . . . ?
N13 C31 C32 C33 178.9(3) . . . . ?
C42 C37 C38 C39 -1.0(5) . . . . ?
B79 C37 C38 C39 175.6(3) . . . . ?
C37 C38 C39 C40 1.5(6) . . . . ?
C38 C39 C40 C41 -2.2(6) . . . . ?
C39 C40 C41 C42 2.5(6) . . . . ?
C40 C41 C42 C37 -2.1(6) . . . . ?
C38 C37 C42 C41 1.3(5) . . . . ?
B79 C37 C42 C41 -175.5(4) . . . . ?
C48 C43 C44 C45 1.0(6) . . . . ?
B79 C43 C44 C45 176.4(3) . . . . ?
C43 C44 C45 C46 -0.9(6) . . . . ?
C44 C45 C46 C47 0.0(6) . . . . ?
C45 C46 C47 C48 0.6(7) . . . . ?
C46 C47 C48 C43 -0.4(7) . . . . ?
C44 C43 C48 C47 -0.4(6) . . . . ?
B79 C43 C48 C47 -175.8(4) . . . . ?
C54 C49 C50 C51 -2.9(6) . . . . ?
B79 C49 C50 C51 -178.8(4) . . . . ?
C49 C50 C51 C52 -0.9(6) . . . . ?
C50 C51 C52 C53 3.7(6) . . . . ?
C51 C52 C53 C54 -2.5(7) . . . . ?
C52 C53 C54 C49 -1.5(7) . . . . ?
C50 C49 C54 C53 4.1(6) . . . . ?
B79 C49 C54 C53 -179.8(4) . . . . ?
C60 C55 C56 C57 0.6(6) . . . . ?
B79 C55 C56 C57 172.8(4) . . . . ?
C55 C56 C57 C58 -1.0(6) . . . . ?
C56 C57 C58 C59 0.2(6) . . . . ?
C57 C58 C59 C60 1.0(6) . . . . ?
C56 C55 C60 C59 0.7(5) . . . . ?
B79 C55 C60 C59 -171.1(3) . . . . ?
C58 C59 C60 C55 -1.5(6) . . . . ?
C66 C61 C62 C63 0.4(12) . . . . ?
B129 C61 C62 C63 179.9(8) . . . . ?
C61 C62 C63 C64 -0.4(17) . . . . ?
C62 C63 C64 C65 1.1(16) . . . . ?
C63 C64 C65 C66 -1.9(12) . . . . ?
C64 C65 C66 C61 2.1(9) . . . . ?
C62 C61 C66 C65 -1.2(8) . . . . ?
B129 C61 C66 C65 179.3(4) . . . . ?
C72 C67 C68 C69 0.9(6) . . . . ?
B129 C67 C68 C69 -176.3(4) . . . . ?
C67 C68 C69 C70 -1.4(7) . . . . ?
C68 C69 C70 C71 1.2(6) . . . . ?
C69 C70 C71 C72 -0.6(6) . . . . ?
C70 C71 C72 C67 0.1(6) . . . . ?
C68 C67 C72 C71 -0.2(6) . . . . ?
B129 C67 C72 C71 177.0(4) . . . . ?
C78 C73 C74 C75 -0.3(6) . . . . ?
B129 C73 C74 C75 -173.8(4) . . . . ?
C73 C74 C75 C76 -0.1(6) . . . . ?
C74 C75 C76 C77 0.6(6) . . . . ?
C75 C76 C77 C78 -0.5(6) . . . . ?
C76 C77 C78 C73 0.1(6) . . . . ?
C74 C73 C78 C77 0.3(6) . . . . ?
B129 C73 C78 C77 173.8(4) . . . . ?
C84 C79 C80 C81 -0.6(6) . . . . ?
B129 C79 C80 C81 175.8(4) . . . . ?
C79 C80 C81 C82 0.6(7) . . . . ?
C80 C81 C82 C83 -1.1(7) . . . . ?
C81 C82 C83 C84 1.7(7) . . . . ?
C80 C79 C84 C83 1.2(6) . . . . ?
B129 C79 C84 C83 -175.2(4) . . . . ?
C82 C83 C84 C79 -1.8(7) . . . . ?
C90 C85 C86 C87 -3.1(15) . . . . ?
B154 C85 C86 C87 176.3(10) . . . . ?
C85 C86 C87 C88 5.5(19) . . . . ?
C86 C87 C88 C89 -5.1(17) . . . . ?
C87 C88 C89 C90 2.7(13) . . . . ?
C86 C85 C90 C89 0.4(9) . . . . ?
B154 C85 C90 C89 -178.9(5) . . . . ?
C88 C89 C90 C85 -0.4(9) . . . . ?
C96 C91 C92 C93 -0.9(7) . . . . ?
B154 C91 C92 C93 171.0(4) . . . . ?
C91 C92 C93 C94 0.3(8) . . . . ?
C92 C93 C94 C95 1.1(8) . . . . ?
C93 C94 C95 C96 -1.8(7) . . . . ?
C94 C95 C96 C91 1.2(7) . . . . ?
C92 C91 C96 C95 0.1(6) . . . . ?
B154 C91 C96 C95 -171.8(4) . . . . ?
C102 C97 C98 C99 1.9(7) . . . . ?
B154 C97 C98 C99 179.3(4) . . . . ?
C97 C98 C99 C100 -0.7(7) . . . . ?
C98 C99 C100 C101 1.0(9) . . . . ?
C99 C100 C101 C102 -2.5(11) . . . . ?
C100 C101 C102 C97 4.0(11) . . . . ?
C98 C97 C102 C101 -3.6(9) . . . . ?
B154 C97 C102 C101 178.9(6) . . . . ?
C108 C103 C104 C105 -2.4(7) . . . . ?
B154 C103 C104 C105 171.7(5) . . . . ?
C103 C104 C105 C106 2.5(8) . . . . ?
C104 C105 C106 C107 -0.9(8) . . . . ?
C105 C106 C107 C108 -0.5(7) . . . . ?
C106 C107 C108 C103 0.5(7) . . . . ?
C104 C103 C108 C107 0.9(6) . . . . ?
B154 C103 C108 C107 -173.5(4) . . . . ?
C114 C109 C110 C111 -1.8(5) . . . . ?
B104 C109 C110 C111 171.9(4) . . . . ?
C109 C110 C111 C112 1.8(6) . . . . ?
C110 C111 C112 C113 -0.7(6) . . . . ?
C111 C112 C113 C114 -0.3(6) . . . . ?
C112 C113 C114 C109 0.2(6) . . . . ?
C110 C109 C114 C113 0.8(5) . . . . ?
B104 C109 C114 C113 -173.3(3) . . . . ?
C120 C115 C116 C117 -0.2(6) . . . . ?
B104 C115 C116 C117 -177.4(4) . . . . ?
C115 C116 C117 C118 -2.7(7) . . . . ?
C116 C117 C118 C119 3.1(7) . . . . ?
C117 C118 C119 C120 -0.7(7) . . . . ?
C118 C119 C120 C115 -2.3(7) . . . . ?
C116 C115 C120 C119 2.7(6) . . . . ?
B104 C115 C120 C119 -180.0(4) . . . . ?
C126 C121 C122 C123 1.3(5) . . . . ?
B104 C121 C122 C123 175.8(3) . . . . ?
C121 C122 C123 C124 -0.8(6) . . . . ?
C122 C123 C124 C125 -0.2(6) . . . . ?
C123 C124 C125 C126 0.7(6) . . . . ?
C124 C125 C126 C121 -0.1(6) . . . . ?
C122 C121 C126 C125 -0.8(5) . . . . ?
B104 C121 C126 C125 -175.1(4) . . . . ?
C132 C127 C128 C129 0.7(6) . . . . ?
B104 C127 C128 C129 -179.2(4) . . . . ?
C127 C128 C129 C130 0.3(7) . . . . ?
C128 C129 C130 C131 -0.8(7) . . . . ?
C129 C130 C131 C132 0.3(7) . . . . ?
C130 C131 C132 C127 0.8(7) . . . . ?
C128 C127 C132 C131 -1.2(6) . . . . ?
B104 C127 C132 C131 178.6(4) . . . . ?
C38 C37 B79 C43 -113.0(4) . . . . ?
C42 C37 B79 C43 63.5(4) . . . . ?
C38 C37 B79 C55 10.4(5) . . . . ?
C42 C37 B79 C55 -173.1(3) . . . . ?
C38 C37 B79 C49 124.6(4) . . . . ?
C42 C37 B79 C49 -58.9(4) . . . . ?
C44 C43 B79 C37 12.1(4) . . . . ?
C48 C43 B79 C37 -173.0(3) . . . . ?
C44 C43 B79 C55 -112.1(4) . . . . ?
C48 C43 B79 C55 62.9(4) . . . . ?
C44 C43 B79 C49 132.8(4) . . . . ?
C48 C43 B79 C49 -52.2(5) . . . . ?
C60 C55 B79 C37 -128.6(4) . . . . ?
C56 C55 B79 C37 60.0(4) . . . . ?
C60 C55 B79 C43 -7.5(5) . . . . ?
C56 C55 B79 C43 -178.9(3) . . . . ?
C60 C55 B79 C49 113.2(4) . . . . ?
C56 C55 B79 C49 -58.2(4) . . . . ?
C54 C49 B79 C37 -177.0(4) . . . . ?
C50 C49 B79 C37 -1.3(5) . . . . ?
C54 C49 B79 C43 63.5(5) . . . . ?
C50 C49 B79 C43 -120.8(4) . . . . ?
C54 C49 B79 C55 -56.7(5) . . . . ?
C50 C49 B79 C55 119.0(4) . . . . ?
C110 C109 B104 C121 125.9(4) . . . . ?
C114 C109 B104 C121 -60.6(4) . . . . ?
C110 C109 B104 C115 7.5(5) . . . . ?
C114 C109 B104 C115 -179.1(3) . . . . ?
C110 C109 B104 C127 -111.2(4) . . . . ?
C114 C109 B104 C127 62.2(4) . . . . ?
C126 C121 B104 C109 -12.7(5) . . . . ?
C122 C121 B104 C109 173.3(3) . . . . ?
C126 C121 B104 C115 110.5(4) . . . . ?
C122 C121 B104 C115 -63.5(4) . . . . ?
C126 C121 B104 C127 -131.5(3) . . . . ?
C122 C121 B104 C127 54.5(4) . . . . ?
C116 C115 B104 C109 -125.7(4) . . . . ?
C120 C115 B104 C109 57.1(5) . . . . ?
C116 C115 B104 C121 110.8(4) . . . . ?
C120 C115 B104 C121 -66.3(4) . . . . ?
C116 C115 B104 C127 -9.3(5) . . . . ?
C120 C115 B104 C127 173.5(3) . . . . ?
C128 C127 B104 C109 -120.7(4) . . . . ?
C132 C127 B104 C109 59.4(4) . . . . ?
C128 C127 B104 C121 2.8(5) . . . . ?
C132 C127 B104 C121 -177.1(3) . . . . ?
C128 C127 B104 C115 118.1(4) . . . . ?
C132 C127 B104 C115 -61.8(4) . . . . ?
C74 C73 B129 C61 -42.5(5) . . . . ?
C78 C73 B129 C61 144.7(4) . . . . ?
C74 C73 B129 C67 77.4(4) . . . . ?
C78 C73 B129 C67 -95.4(4) . . . . ?
C74 C73 B129 C79 -163.1(3) . . . . ?
C78 C73 B129 C79 24.1(5) . . . . ?
C62 C61 B129 C73 163.4(6) . . . . ?
C66 C61 B129 C73 -17.1(6) . . . . ?
C62 C61 B129 C67 43.6(7) . . . . ?
C66 C61 B129 C67 -136.9(4) . . . . ?
C62 C61 B129 C79 -75.2(7) . . . . ?
C66 C61 B129 C79 104.3(5) . . . . ?
C68 C67 B129 C73 -26.5(5) . . . . ?
C72 C67 B129 C73 156.5(3) . . . . ?
C68 C67 B129 C61 95.8(4) . . . . ?
C72 C67 B129 C61 -81.1(4) . . . . ?
C68 C67 B129 C79 -146.1(4) . . . . ?
C72 C67 B129 C79 36.9(5) . . . . ?
C84 C79 B129 C73 95.0(4) . . . . ?
C80 C79 B129 C73 -81.1(4) . . . . ?
C84 C79 B129 C61 -28.1(5) . . . . ?
C80 C79 B129 C61 155.8(4) . . . . ?
C84 C79 B129 C67 -146.3(4) . . . . ?
C80 C79 B129 C67 37.6(5) . . . . ?
C96 C91 B154 C85 -156.0(4) . . . . ?
C92 C91 B154 C85 32.7(6) . . . . ?
C96 C91 B154 C103 -36.2(5) . . . . ?
C92 C91 B154 C103 152.5(4) . . . . ?
C96 C91 B154 C97 85.5(5) . . . . ?
C92 C91 B154 C97 -85.8(5) . . . . ?
C90 C85 B154 C91 95.3(6) . . . . ?
C86 C85 B154 C91 -84.0(7) . . . . ?
C90 C85 B154 C103 -26.5(6) . . . . ?
C86 C85 B154 C103 154.2(7) . . . . ?
C90 C85 B154 C97 -147.0(5) . . . . ?
C86 C85 B154 C97 33.8(8) . . . . ?
C104 C103 B154 C91 146.9(4) . . . . ?
C108 C103 B154 C91 -39.2(5) . . . . ?
C104 C103 B154 C85 -91.2(5) . . . . ?
C108 C103 B154 C85 82.7(5) . . . . ?
C104 C103 B154 C97 27.5(6) . . . . ?
C108 C103 B154 C97 -158.7(4) . . . . ?
C98 C97 B154 C91 -6.6(5) . . . . ?
C102 C97 B154 C91 170.6(4) . . . . ?
C98 C97 B154 C85 -126.8(5) . . . . ?
C102 C97 B154 C85 50.4(6) . . . . ?
C98 C97 B154 C103 115.1(5) . . . . ?
C102 C97 B154 C103 -67.8(6) . . . . ?
C7 C8 N1 C1 -162.6(3) . . . . ?
C7 C8 N1 C9 72.2(4) . . . . ?
C2 C1 N1 C8 88.3(4) . . . . ?
C2 C1 N1 C9 -146.5(3) . . . . ?
C10 C9 N1 C8 -153.0(3) . . . . ?
C10 C9 N1 C1 81.9(4) . . . . ?
C4 C3 N2 C17 -176.5(3) . . . . ?
C4 C3 N2 C2 62.7(4) . . . . ?
C1 C2 N2 C17 79.9(4) . . . . ?
C1 C2 N2 C3 -159.7(3) . . . . ?
C14 C13 N3 C5 79.5(4) . . . . ?
C14 C13 N3 C4 -157.1(3) . . . . ?
C6 C5 N3 C13 -146.9(3) . . . . ?
C6 C5 N3 C4 88.8(4) . . . . ?
C3 C4 N3 C13 73.2(4) . . . . ?
C3 C4 N3 C5 -163.2(3) . . . . ?
C5 C6 N4 C18 79.1(4) . . . . ?
C5 C6 N4 C7 -160.0(3) . . . . ?
C8 C7 N4 C6 65.9(4) . . . . ?
C8 C7 N4 C18 -171.4(3) . . . . ?
C9 C10 N5 N6 173.5(3) . . . . ?
C11 C10 N5 N6 -4.7(5) . . . . ?
O56 C12 N6 N5 -4.4(5) . . . . ?
N7 C12 N6 N5 175.2(3) . . . . ?
C10 N5 N6 C12 179.6(3) . . . . ?
C13 C14 N8 N9 178.8(3) . . . . ?
C15 C14 N8 N9 2.1(5) . . . . ?
O48 C16 N9 N8 6.1(5) . . . . ?
N10 C16 N9 N8 -171.3(3) . . . . ?
C14 N8 N9 C16 -172.2(3) . . . . ?
C28 C27 N11 C26 -76.8(4) . . . . ?
C28 C27 N11 C19 160.3(3) . . . . ?
C25 C26 N11 C27 145.4(3) . . . . ?
C25 C26 N11 C19 -90.6(4) . . . . ?
C20 C19 N11 C27 -74.5(4) . . . . ?
C20 C19 N11 C26 162.2(3) . . . . ?
C23 C24 N12 C25 -59.5(4) . . . . ?
C23 C24 N12 C36 176.4(3) . . . . ?
C26 C25 N12 C24 159.3(3) . . . . ?
C26 C25 N12 C36 -78.4(4) . . . . ?
C32 C31 N13 C22 -82.8(4) . . . . ?
C32 C31 N13 C23 153.1(3) . . . . ?
C21 C22 N13 C31 143.3(3) . . . . ?
C21 C22 N13 C23 -91.9(4) . . . . ?
C24 C23 N13 C31 -70.8(4) . . . . ?
C24 C23 N13 C22 165.2(3) . . . . ?
C19 C20 N14 C35 174.4(3) . . . . ?
C19 C20 N14 C21 -62.7(4) . . . . ?
C22 C21 N14 C35 -78.9(4) . . . . ?
C22 C21 N14 C20 158.1(3) . . . . ?
C27 C28 N15 N16 -179.8(3) . . . . ?
C29 C28 N15 N16 -2.1(5) . . . . ?
O18 C30 N16 N15 -5.5(5) . . . . ?
N17 C30 N16 N15 174.2(3) . . . . ?
C28 N15 N16 C30 170.1(3) . . . . ?
C33 C32 N18 N19 3.3(5) . . . . ?
C31 C32 N18 N19 -173.5(3) . . . . ?
O26 C34 N19 N18 7.1(6) . . . . ?
N20 C34 N19 N18 -172.2(3) . . . . ?
C32 N18 N19 C34 -178.5(3) . . . . ?
