#------------------------------------------------------------------------------
#$Date: 2019-06-25 10:10:13 +0300 (Tue, 25 Jun 2019) $
#$Revision: 216519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/18/1551877.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_1551877
loop_
_publ_author_name
'Tamoghna Mitra'
'Kim E. Jelfs'
'Marc Schmidtmann'
'Adham Ahmed'
'Samantha Y. Chong'
'Dave J. Adams'
'Andrew I. Cooper'
_publ_section_title
;
 Molecular shape sorting using molecular organic cages
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              276
_journal_page_last               281
_journal_paper_doi               10.1038/nchem.1550
_journal_volume                  5
_journal_year                    2013
_chemical_absolute_configuration syn
_chemical_formula_sum            'C114.75 H141 N12'
_chemical_formula_weight         1688.40
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.3772(19)
_cell_length_b                   35.137(2)
_cell_length_c                   21.3407(13)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.23
_cell_volume                     21279(2)
_computing_cell_refinement       'Bruker AXS SAINT V7.68A'
_computing_data_collection       'CrystalClear-SM Expert 2.1 (Rigaku, 2011)'
_computing_data_reduction        'Bruker AXS SAINT V7.68A'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            151757
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7308
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.345
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1206
_refine_ls_number_reflns         21672
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      2.353
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.1060
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3005
_refine_ls_wR_factor_ref         0.3055
_reflns_number_gt                18737
_reflns_number_total             21672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1550-s6.cif
_cod_data_source_block           Mes@CC3
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               1551877
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.15716(11) 0.78581(9) 0.47493(13) 0.0476(7) Uani 1 1 d . . .
N2 N 0.16505(10) 0.83078(8) 0.58856(12) 0.0416(6) Uani 1 1 d . . .
N3 N 0.27430(11) 0.63438(10) 0.41101(16) 0.0525(8) Uani 1 1 d . . .
N4 N 0.35963(13) 0.62421(14) 0.4888(2) 0.0753(12) Uani 1 1 d . . .
N5 N 0.05712(11) 0.62394(9) 0.50389(15) 0.0481(7) Uani 1 1 d . . .
N6 N 0.03851(10) 0.58622(9) 0.62256(14) 0.0458(7) Uani 1 1 d . . .
N7 N 0.39418(15) 0.7096(2) 0.7557(2) 0.123(3) Uani 1 1 d . . .
N8 N 0.33980(13) 0.7793(2) 0.76805(16) 0.102(2) Uani 1 1 d . . .
N9 N 0.29956(17) 0.5439(2) 0.7469(3) 0.103(2) Uani 1 1 d . . .
N10 N 0.20635(12) 0.53925(11) 0.80796(16) 0.0608(9) Uani 1 1 d . . .
N11 N 0.07616(12) 0.68736(9) 0.86613(14) 0.0507(7) Uani 1 1 d . . .
N12 N 0.12802(10) 0.75917(9) 0.86297(13) 0.0455(7) Uani 1 1 d . . .
C1 C 0.14981(14) 0.71752(11) 0.48312(15) 0.0476(8) Uani 1 1 d . . .
C2 C 0.19548(13) 0.71021(11) 0.46067(15) 0.0463(8) Uani 1 1 d . . .
H2 H 0.2164 0.7308 0.4530 0.056 Uiso 1 1 calc R . .
C3 C 0.21048(14) 0.67320(11) 0.44955(17) 0.0504(8) Uani 1 1 d . . .
C4 C 0.17858(14) 0.64295(11) 0.45960(18) 0.0493(8) Uani 1 1 d . . .
H4 H 0.1881 0.6175 0.4517 0.059 Uiso 1 1 calc R . .
C5 C 0.13337(13) 0.65036(11) 0.48093(16) 0.0478(8) Uani 1 1 d . . .
C6 C 0.11898(14) 0.68710(12) 0.49307(15) 0.0489(8) Uani 1 1 d . . .
H6 H 0.0880 0.6917 0.5082 0.059 Uiso 1 1 calc R . .
C7 C 0.13317(13) 0.75717(11) 0.49129(14) 0.0446(8) Uani 1 1 d . . .
H7 H 0.1031 0.7613 0.5097 0.054 Uiso 1 1 calc R . .
C8 C 0.25864(15) 0.66687(12) 0.42569(18) 0.0536(9) Uani 1 1 d . . .
H8 H 0.2789 0.6882 0.4211 0.064 Uiso 1 1 calc R . .
C9 C 0.09953(13) 0.61828(10) 0.49014(17) 0.0462(8) Uani 1 1 d . . .
H9 H 0.1104 0.5929 0.4855 0.055 Uiso 1 1 calc R . .
C10 C 0.37221(18) 0.6628(3) 0.6805(3) 0.113(3) Uani 1 1 d . . .
C11 C 0.3542(2) 0.6374(3) 0.7261(3) 0.117(3) Uani 1 1 d . . .
H11 H 0.3563 0.6443 0.7691 0.141 Uiso 1 1 calc R . .
C12 C 0.3351(2) 0.6052(3) 0.7118(3) 0.119(3) Uani 1 1 d . . .
C13 C 0.3318(2) 0.5915(3) 0.6464(3) 0.111(3) Uani 1 1 d . . .
H13 H 0.3187 0.5675 0.6357 0.133 Uiso 1 1 calc R . .
C14 C 0.34971(19) 0.6172(2) 0.6012(3) 0.092(2) Uani 1 1 d . . .
C15 C 0.37046(18) 0.6515(2) 0.6184(3) 0.100(2) Uani 1 1 d . . .
H15 H 0.3837 0.6674 0.5870 0.119 Uiso 1 1 calc R . .
C16 C 0.39283(17) 0.7002(3) 0.6998(2) 0.112(3) Uani 1 1 d . . .
H16 H 0.4050 0.7169 0.6688 0.134 Uiso 1 1 calc R . .
C17 C 0.3169(2) 0.5773(3) 0.7609(3) 0.124(3) Uani 1 1 d . . .
H17 H 0.3182 0.5846 0.8038 0.149 Uiso 1 1 calc R . .
C18 C 0.3451(2) 0.6038(2) 0.5334(3) 0.0903(18) Uani 1 1 d . . .
H18 H 0.3311 0.5798 0.5247 0.108 Uiso 1 1 calc R . .
C19 C 0.10507(14) 0.63028(12) 0.8173(2) 0.0558(9) Uani 1 1 d . . .
C20 C 0.07308(15) 0.63292(12) 0.76649(18) 0.0531(9) Uani 1 1 d . . .
H20 H 0.0508 0.6531 0.7654 0.064 Uiso 1 1 calc R . .
C21 C 0.07392(14) 0.60675(11) 0.71878(19) 0.0522(9) Uani 1 1 d . . .
C22 C 0.10684(15) 0.57730(12) 0.7204(2) 0.0564(10) Uani 1 1 d . . .
H22 H 0.1073 0.5590 0.6877 0.068 Uiso 1 1 calc R . .
C23 C 0.13905(15) 0.57447(12) 0.7695(2) 0.0572(10) Uani 1 1 d . . .
C24 C 0.13663(14) 0.60097(14) 0.8183(2) 0.0625(11) Uani 1 1 d . . .
H24 H 0.1575 0.5985 0.8529 0.075 Uiso 1 1 calc R . .
C25 C 0.10350(15) 0.65931(13) 0.86689(19) 0.0567(10) Uani 1 1 d . . .
H25 H 0.1244 0.6567 0.9014 0.068 Uiso 1 1 calc R . .
C26 C 0.04078(13) 0.61023(10) 0.66551(18) 0.0456(8) Uani 1 1 d . . .
H26 H 0.0204 0.6316 0.6640 0.055 Uiso 1 1 calc R . .
C27 C 0.17366(15) 0.54346(15) 0.7663(2) 0.0640(11) Uani 1 1 d . . .
H27 H 0.1720 0.5259 0.7325 0.077 Uiso 1 1 calc R . .
C28 C 0.20705(12) 0.80886(13) 0.68008(16) 0.0517(9) Uani 1 1 d . . .
C29 C 0.16582(13) 0.79932(12) 0.71383(15) 0.0497(9) Uani 1 1 d . . .
H29 H 0.1356 0.8052 0.6972 0.060 Uiso 1 1 calc R . .
C30 C 0.16980(13) 0.78116(11) 0.77165(15) 0.0453(8) Uani 1 1 d . . .
C31 C 0.21335(13) 0.77301(13) 0.79590(16) 0.0518(9) Uani 1 1 d . . .
H31 H 0.2157 0.7611 0.8357 0.062 Uiso 1 1 calc R . .
C32 C 0.25512(14) 0.78209(15) 0.76237(16) 0.0591(11) Uani 1 1 d . . .
C33 C 0.25140(13) 0.80040(14) 0.70553(16) 0.0577(11) Uani 1 1 d . . .
H33 H 0.2791 0.8074 0.6834 0.069 Uiso 1 1 calc R . .
C34 C 0.20358(13) 0.82544(12) 0.61689(15) 0.0493(9) Uani 1 1 d . . .
H34 H 0.2319 0.8325 0.5962 0.059 Uiso 1 1 calc R . .
C35 C 0.12652(12) 0.77309(11) 0.80862(14) 0.0435(8) Uani 1 1 d . . .
H35 H 0.0967 0.7786 0.7906 0.052 Uiso 1 1 calc R . .
C36 C 0.29994(14) 0.77345(18) 0.79217(17) 0.0720(14) Uani 1 1 d . . .
H36 H 0.2991 0.7626 0.8329 0.086 Uiso 1 1 calc R . .
C37 C 0.13689(12) 0.82328(10) 0.48117(15) 0.0425(7) Uani 1 1 d . . .
H37 H 0.1041 0.8212 0.4981 0.051 Uiso 1 1 calc R . .
C38 C 0.16716(11) 0.84658(10) 0.52620(14) 0.0389(7) Uani 1 1 d . . .
H38 H 0.2006 0.8461 0.5114 0.047 Uiso 1 1 calc R . .
C39 C 0.14971(16) 0.88819(11) 0.52743(18) 0.0535(9) Uani 1 1 d . . .
H39A H 0.1178 0.8890 0.5462 0.064 Uiso 1 1 calc R . .
H39B H 0.1709 0.9034 0.5544 0.064 Uiso 1 1 calc R . .
C40 C 0.14791(18) 0.90612(13) 0.4621(2) 0.0647(11) Uani 1 1 d . . .
H40A H 0.1351 0.9323 0.4651 0.078 Uiso 1 1 calc R . .
H40B H 0.1802 0.9078 0.4447 0.078 Uiso 1 1 calc R . .
C41 C 0.11762(17) 0.88283(15) 0.41954(19) 0.0690(13) Uani 1 1 d . . .
H41A H 0.1177 0.8942 0.3771 0.083 Uiso 1 1 calc R . .
H41B H 0.0848 0.8830 0.4352 0.083 Uiso 1 1 calc R . .
C42 C 0.13559(15) 0.84175(13) 0.41603(16) 0.0555(9) Uani 1 1 d . . .
H42A H 0.1676 0.8415 0.3977 0.067 Uiso 1 1 calc R . .
H42B H 0.1147 0.8267 0.3882 0.067 Uiso 1 1 calc R . .
C43 C 0.32253(14) 0.63369(12) 0.3853(2) 0.0561(9) Uani 1 1 d . . .
H43 H 0.3360 0.6600 0.3859 0.067 Uiso 1 1 calc R . .
C44 C 0.35321(16) 0.60730(14) 0.4257(2) 0.0668(12) Uani 1 1 d . . .
H44 H 0.3372 0.5821 0.4300 0.080 Uiso 1 1 calc R . .
C45 C 0.40183(18) 0.60152(17) 0.3957(3) 0.0785(14) Uani 1 1 d . . .
H45A H 0.4193 0.6259 0.3963 0.094 Uiso 1 1 calc R . .
H45B H 0.4199 0.5828 0.4207 0.094 Uiso 1 1 calc R . .
C46 C 0.39783(19) 0.58771(17) 0.3297(3) 0.0849(16) Uani 1 1 d . . .
H46A H 0.3828 0.5623 0.3294 0.102 Uiso 1 1 calc R . .
H46B H 0.4297 0.5851 0.3114 0.102 Uiso 1 1 calc R . .
C47 C 0.36874(16) 0.61505(14) 0.2896(2) 0.0675(11) Uani 1 1 d . . .
H47A H 0.3658 0.6049 0.2465 0.081 Uiso 1 1 calc R . .
H47B H 0.3846 0.6401 0.2874 0.081 Uiso 1 1 calc R . .
C48 C 0.31982(16) 0.61958(14) 0.3189(2) 0.0642(11) Uani 1 1 d . . .
H48A H 0.3011 0.6377 0.2936 0.077 Uiso 1 1 calc R . .
H48B H 0.3034 0.5947 0.3182 0.077 Uiso 1 1 calc R . .
C49 C 0.02539(13) 0.59153(11) 0.51056(17) 0.0469(8) Uani 1 1 d . . .
H49 H 0.0443 0.5676 0.5068 0.056 Uiso 1 1 calc R . .
C50 C 0.00274(12) 0.59225(10) 0.57377(18) 0.0450(8) Uani 1 1 d . . .
H50 H -0.0129 0.6174 0.5804 0.054 Uiso 1 1 calc R . .
C51 C -0.03409(13) 0.55993(12) 0.5809(2) 0.0532(9) Uani 1 1 d . . .
H51A H -0.0181 0.5349 0.5790 0.064 Uiso 1 1 calc R . .
H51B H -0.0499 0.5621 0.6221 0.064 Uiso 1 1 calc R . .
C52 C -0.07063(14) 0.56248(13) 0.5289(2) 0.0629(11) Uani 1 1 d . . .
H52A H -0.0934 0.5413 0.5331 0.075 Uiso 1 1 calc R . .
H52B H -0.0882 0.5867 0.5327 0.075 Uiso 1 1 calc R . .
C53 C -0.04723(14) 0.56053(14) 0.4658(2) 0.0621(11) Uani 1 1 d . . .
H53A H -0.0714 0.5627 0.4325 0.075 Uiso 1 1 calc R . .
H53B H -0.0314 0.5356 0.4610 0.075 Uiso 1 1 calc R . .
C54 C -0.01142(15) 0.59197(12) 0.45826(19) 0.0547(9) Uani 1 1 d . . .
H54A H -0.0278 0.6168 0.4584 0.066 Uiso 1 1 calc R . .
H54B H 0.0046 0.5891 0.4173 0.066 Uiso 1 1 calc R . .
C55 C 0.41582(17) 0.7452(3) 0.7710(2) 0.118(3) Uani 1 1 d . . .
H55 H 0.4266 0.7581 0.7318 0.142 Uiso 1 1 calc R . .
C56 C 0.38135(15) 0.7711(3) 0.8056(2) 0.129(4) Uani 1 1 d . . .
H56 H 0.3706 0.7572 0.8440 0.154 Uiso 1 1 calc R . .
C57 C 0.40449(18) 0.8067(3) 0.8265(2) 0.139(4) Uani 1 1 d . . .
H57A H 0.3818 0.8221 0.8510 0.167 Uiso 1 1 calc R . .
H57B H 0.4141 0.8218 0.7894 0.167 Uiso 1 1 calc R . .
C58 C 0.44832(18) 0.7981(5) 0.8672(3) 0.205(7) Uani 1 1 d . . .
H58A H 0.4638 0.8224 0.8790 0.246 Uiso 1 1 calc R . .
H58B H 0.4383 0.7852 0.9062 0.246 Uiso 1 1 calc R . .
C59 C 0.48269(16) 0.7736(4) 0.8334(2) 0.176(6) Uani 1 1 d . . .
H59A H 0.5096 0.7677 0.8613 0.211 Uiso 1 1 calc R . .
H59B H 0.4949 0.7873 0.7963 0.211 Uiso 1 1 calc R . .
C60 C 0.45849(18) 0.7363(4) 0.8126(3) 0.157(5) Uani 1 1 d . . .
H60A H 0.4812 0.7204 0.7890 0.189 Uiso 1 1 calc R . .
H60B H 0.4482 0.7219 0.8499 0.189 Uiso 1 1 calc R . .
C61 C 0.28892(17) 0.5201(2) 0.8019(3) 0.095(2) Uani 1 1 d . . .
H61 H 0.2950 0.5344 0.8417 0.114 Uiso 1 1 calc R . .
C62 C 0.23697(16) 0.50708(16) 0.7980(2) 0.0709(13) Uani 1 1 d . . .
H62 H 0.2304 0.4950 0.7564 0.085 Uiso 1 1 calc R . .
C63 C 0.22817(18) 0.47847(16) 0.8515(2) 0.0715(13) Uani 1 1 d . . .
H63A H 0.2333 0.4913 0.8923 0.086 Uiso 1 1 calc R . .
H63B H 0.1950 0.4698 0.8501 0.086 Uiso 1 1 calc R . .
C64 C 0.2610(2) 0.4437(2) 0.8466(3) 0.0902(18) Uani 1 1 d . . .
H64A H 0.2546 0.4260 0.8817 0.108 Uiso 1 1 calc R . .
H64B H 0.2549 0.4300 0.8069 0.108 Uiso 1 1 calc R . .
C65 C 0.3118(2) 0.4562(2) 0.8488(3) 0.109(3) Uani 1 1 d . . .
H65A H 0.3327 0.4338 0.8435 0.131 Uiso 1 1 calc R . .
H65B H 0.3187 0.4677 0.8901 0.131 Uiso 1 1 calc R . .
C66 C 0.3216(2) 0.4853(3) 0.7965(4) 0.131(4) Uani 1 1 d . . .
H66A H 0.3548 0.4938 0.7991 0.158 Uiso 1 1 calc R . .
H66B H 0.3169 0.4730 0.7552 0.158 Uiso 1 1 calc R . .
C67 C 0.07738(14) 0.71379(12) 0.91880(16) 0.0525(9) Uani 1 1 d . . .
H67 H 0.1046 0.7072 0.9465 0.063 Uiso 1 1 calc R . .
C68 C 0.08299(12) 0.75482(11) 0.89577(16) 0.0450(8) Uani 1 1 d . . .
H68 H 0.0565 0.7612 0.8667 0.054 Uiso 1 1 calc R . .
C69 C 0.08256(16) 0.78227(14) 0.95144(19) 0.0616(11) Uani 1 1 d . . .
H69A H 0.0858 0.8087 0.9361 0.074 Uiso 1 1 calc R . .
H69B H 0.1097 0.7767 0.9792 0.074 Uiso 1 1 calc R . .
C70 C 0.03663(18) 0.77831(16) 0.9886(2) 0.0721(13) Uani 1 1 d . . .
H70A H 0.0097 0.7861 0.9620 0.086 Uiso 1 1 calc R . .
H70B H 0.0376 0.7954 1.0255 0.086 Uiso 1 1 calc R . .
C71 C 0.02953(18) 0.73699(19) 1.01062(19) 0.0814(16) Uani 1 1 d . . .
H71A H 0.0543 0.7304 1.0414 0.098 Uiso 1 1 calc R . .
H71B H -0.0014 0.7347 1.0318 0.098 Uiso 1 1 calc R . .
C72 C 0.03148(17) 0.70919(15) 0.9560(2) 0.0671(12) Uani 1 1 d . . .
H72A H 0.0043 0.7137 0.9280 0.081 Uiso 1 1 calc R . .
H72B H 0.0293 0.6828 0.9721 0.081 Uiso 1 1 calc R . .
C73 C 0.30412(15) 0.82753(13) 0.4923(2) 0.0677(13) Uani 1 1 d D . .
C74 C 0.33254(17) 0.82220(15) 0.5429(2) 0.0744(13) Uani 1 1 d D . .
H74 H 0.3409 0.7970 0.5545 0.089 Uiso 1 1 calc R . .
C75 C 0.34976(17) 0.85245(15) 0.5783(2) 0.0712(13) Uani 1 1 d D . .
C76 C 0.33663(16) 0.88832(14) 0.5614(2) 0.0658(12) Uani 1 1 d D . .
H76 H 0.3473 0.9091 0.5862 0.079 Uiso 1 1 calc R . .
C77 C 0.30806(15) 0.89616(13) 0.5090(2) 0.0660(12) Uani 1 1 d D . .
C78 C 0.29211(16) 0.86552(14) 0.4749(2) 0.0696(13) Uani 1 1 d D . .
H78 H 0.2728 0.8697 0.4392 0.083 Uiso 1 1 calc R . .
C79 C 0.2851(2) 0.79613(17) 0.4536(3) 0.0919(19) Uani 1 1 d D . .
H79A H 0.2524 0.7910 0.4658 0.138 Uiso 1 1 calc R . .
H79B H 0.3042 0.7732 0.4601 0.138 Uiso 1 1 calc R . .
H79C H 0.2862 0.8034 0.4093 0.138 Uiso 1 1 calc R . .
C80 C 0.3812(2) 0.84535(19) 0.6326(3) 0.0909(16) Uani 1 1 d D . .
H80A H 0.4138 0.8427 0.6180 0.136 Uiso 1 1 calc R . .
H80B H 0.3715 0.8219 0.6539 0.136 Uiso 1 1 calc R . .
H80C H 0.3792 0.8668 0.6619 0.136 Uiso 1 1 calc R . .
C81 C 0.29575(18) 0.93672(14) 0.4894(2) 0.0717(12) Uani 1 1 d D . .
H81A H 0.3164 0.9547 0.5113 0.108 Uiso 1 1 calc R . .
H81B H 0.2629 0.9421 0.5003 0.108 Uiso 1 1 calc R . .
H81C H 0.3000 0.9394 0.4441 0.108 Uiso 1 1 calc R . .
C82 C 0.0000 0.7743(3) 0.7500 0.095(3) Uani 1 2 d SD . .
C83 C 0.0199(2) 0.7978(2) 0.6999(4) 0.108(3) Uani 1 1 d D . .
H83 H 0.0341 0.7850 0.6656 0.130 Uiso 1 1 calc R . .
C84 C 0.0199(2) 0.8363(2) 0.6987(3) 0.0935(18) Uani 1 1 d D . .
C85 C 0.0000 0.8550(3) 0.7500 0.096(3) Uani 1 2 d SD . .
H85 H 0.0000 0.8821 0.7500 0.115 Uiso 1 2 calc SR . .
C86 C 0.0000 0.7350(3) 0.7500 0.304(19) Uani 1 2 d SD . .
H86A H -0.0173 0.7257 0.7133 0.457 Uiso 0.50 1 calc PR . .
H86B H -0.0152 0.7257 0.7883 0.457 Uiso 0.50 1 calc PR . .
H86C H 0.0325 0.7257 0.7484 0.457 Uiso 0.50 1 calc PR . .
C87 C 0.0407(3) 0.8579(4) 0.6484(4) 0.142(4) Uani 1 1 d D . .
H87A H 0.0313 0.8468 0.6081 0.214 Uiso 1 1 calc R . .
H87B H 0.0751 0.8571 0.6522 0.214 Uiso 1 1 calc R . .
H87C H 0.0299 0.8843 0.6507 0.214 Uiso 1 1 calc R . .
C88 C 0.2451(6) 0.7067(5) 0.6301(8) 0.059(3) Uiso 0.33 1 d P A 1
C89 C 0.2591(3) 0.6900(2) 0.6934(3) 0.073(2) Uani 0.67 1 d P A 1
C90 C 0.2280(5) 0.6728(4) 0.7307(6) 0.050(3) Uiso 0.33 1 d P A 1
C91 C 0.1788(7) 0.6802(5) 0.7217(9) 0.085(4) Uiso 0.33 1 d P A 1
C92 C 0.1635(9) 0.6992(7) 0.6613(12) 0.082(7) Uiso 0.33 1 d P A 1
C93 C 0.1976(3) 0.7169(2) 0.6337(4) 0.079(2) Uani 0.67 1 d P A 1
C94 C 0.2823(2) 0.7243(2) 0.5943(3) 0.100(2) Uani 1 1 d . A 1
C95 C 0.2366(4) 0.6628(4) 0.7995(4) 0.118(4) Uani 0.67 1 d P A 1
C96 C 0.1114(3) 0.7095(2) 0.6601(4) 0.082(2) Uani 0.67 1 d P A 1
C97 C 0.2030(8) 0.5963(3) 0.6068(6) 0.109(8) Uani 0.67 1 d P A 1
C98 C 0.2584(4) 0.6882(4) 0.6264(6) 0.049(3) Uiso 0.33 1 d P A 1
C99 C 0.2416(3) 0.6604(3) 0.6038(3) 0.078(2) Uani 0.67 1 d PD A 1
C100 C 0.2201(5) 0.6261(4) 0.6346(7) 0.058(3) Uiso 0.33 1 d P A 1
C101 C 0.2170(5) 0.6303(4) 0.7012(7) 0.066(3) Uiso 0.33 1 d P A 1
C102 C 0.2381(5) 0.6589(5) 0.7287(6) 0.056(3) Uiso 0.33 1 d P A 1
C103 C 0.2375(13) 0.6990(6) 0.6092(18) 0.130(11) Uiso 0.33 1 d PD A 1
C104 C 0.1581(9) 0.6923(8) 0.6465(13) 0.091(8) Uiso 0.33 1 d P A 1
C105 C 0.1644(4) 0.6557(3) 0.6373(6) 0.054(3) Uiso 0.33 1 d P A 1
C106 C 0.2098(5) 0.6388(4) 0.6200(7) 0.058(3) Uiso 0.33 1 d P A 1
C107 C 0.1197(3) 0.4753(3) 0.6148(5) 0.045(2) Uiso 0.38 1 d PD B 1
C108 C 0.1612(4) 0.4904(4) 0.5930(6) 0.062(3) Uiso 0.38 1 d PD B 1
C109 C 0.2046(4) 0.4735(4) 0.6082(6) 0.069(3) Uiso 0.38 1 d PD B 1
C110 C 0.2071(4) 0.4436(3) 0.6464(5) 0.060(3) Uiso 0.38 1 d PD B 1
C111 C 0.1662(3) 0.4276(2) 0.6714(5) 0.046(2) Uiso 0.38 1 d PD B 1
C112 C 0.1222(4) 0.4429(3) 0.6552(5) 0.044(2) Uiso 0.38 1 d PD B 1
C113 C 0.0715(4) 0.4885(4) 0.6026(7) 0.059(4) Uiso 0.38 1 d PD B 1
C114 C 0.2467(6) 0.4926(6) 0.5834(11) 0.102(5) Uiso 0.38 1 d PD B 1
C115 C 0.1700(7) 0.3891(4) 0.7046(9) 0.088(3) Uiso 0.38 1 d PD B 1
C116 C 0.0880(5) 0.4662(4) 0.7538(6) 0.082(4) Uiso 0.38 1 d PD C 2
C117 C 0.0808(4) 0.4813(3) 0.6937(5) 0.066(3) Uiso 0.38 1 d PD C 2
C118 C 0.1084(4) 0.4704(3) 0.6411(5) 0.059(3) Uiso 0.38 1 d PD C 2
C119 C 0.1420(5) 0.4442(3) 0.6523(5) 0.055(3) Uiso 0.38 1 d PD C 2
C120 C 0.1497(4) 0.4263(3) 0.7093(5) 0.066(3) Uiso 0.38 1 d PD C 2
C121 C 0.1238(5) 0.4381(4) 0.7607(7) 0.078(3) Uiso 0.38 1 d PD C 2
C122 C 0.0561(10) 0.4683(9) 0.8074(11) 0.135(8) Uiso 0.38 1 d PD C 2
C123 C 0.1018(6) 0.4910(4) 0.5819(6) 0.067(3) Uiso 0.38 1 d PD C 2
C124 C 0.1874(6) 0.3952(5) 0.7141(11) 0.088(3) Uiso 0.38 1 d PD C 2
C125 C 0.4816(4) 0.6040(3) 0.5900(5) 0.083(3) Uiso 0.50 1 d PD D 1
C126 C 0.4886(6) 0.6226(4) 0.6477(6) 0.123(5) Uiso 0.50 1 d PD D 1
C127 C 0.4762(7) 0.6065(4) 0.7066(7) 0.131(5) Uiso 0.50 1 d PD . 1
C128 C 0.4517(7) 0.5738(4) 0.7035(8) 0.130(5) Uiso 0.50 1 d PD D 1
C129 C 0.4454(8) 0.5537(5) 0.6465(8) 0.158(7) Uiso 0.50 1 d PD D 1
C130 C 0.4593(6) 0.5684(4) 0.5895(7) 0.119(5) Uiso 0.50 1 d PD D 1
C131 C 0.4908(6) 0.6203(4) 0.5319(6) 0.106(4) Uiso 0.50 1 d PD D 1
C132 C 0.4799(6) 0.6303(5) 0.7635(7) 0.129(5) Uiso 0.50 1 d PD . 1
C133 C 0.4163(8) 0.5168(5) 0.6519(10) 0.148(7) Uiso 0.50 1 d PD D 1
C134 C 0.3610(7) 0.5000 0.5000 0.135(8) Uiso 0.50 2 d SPD . 2
C135 C 0.3333(4) 0.4969(4) 0.5543(6) 0.102(4) Uiso 0.50 1 d PD . 2
C136 C 0.2852(4) 0.4965(4) 0.5569(6) 0.095(3) Uiso 0.50 1 d PD . 2
C137 C 0.2600(6) 0.5000 0.5000 0.096(5) Uiso 0.50 2 d SPD . 2
C138 C 0.4113(9) 0.5000 0.5000 0.185(14) Uiso 0.50 2 d SPD . 2
C139 C 0.2604(7) 0.4920(6) 0.6136(9) 0.137(7) Uiso 0.50 1 d PD . 2
C140 C 0.0000 0.4085(5) 0.7500 0.105(6) Uiso 0.50 2 d SPD . 1
C141 C 0.0377(4) 0.4296(3) 0.7791(5) 0.073(2) Uiso 0.50 1 d PD E 1
C142 C 0.0369(5) 0.4686(3) 0.7784(8) 0.109(4) Uiso 0.50 1 d PD E 1
C143 C 0.0000 0.4871(6) 0.7500 0.114(6) Uiso 0.50 2 d SPD . 1
C144 C 0.0000 0.3678(6) 0.7500 0.121(8) Uiso 0.25 1 d PD F 1
C145 C 0.0711(5) 0.4882(4) 0.8153(7) 0.086(3) Uiso 0.50 1 d PD E 1
C146 C 0.1858(6) 0.5547(5) 0.5942(11) 0.082(6) Uiso 0.25 1 d PD G 3
C147 C 0.1400(6) 0.5418(5) 0.5857(13) 0.093(7) Uiso 0.25 1 d PD G 3
C148 C 0.1296(6) 0.5022(5) 0.5886(14) 0.098(7) Uiso 0.25 1 d PD G 3
C149 C 0.1664(6) 0.4779(6) 0.5907(14) 0.087(8) Uiso 0.25 1 d PD G 3
C150 C 0.2132(5) 0.4904(4) 0.6016(10) 0.067(5) Uiso 0.25 1 d PD G 3
C151 C 0.2237(7) 0.5285(5) 0.5907(15) 0.107(8) Uiso 0.25 1 d PD G 3
C152 C 0.1998(13) 0.5944(6) 0.597(2) 0.095(16) Uiso 0.25 1 d PD G 3
C153 C 0.0795(7) 0.4925(5) 0.5863(11) 0.054(5) Uiso 0.25 1 d PD G 3
C154 C 0.2567(8) 0.4658(7) 0.5911(16) 0.107(8) Uiso 0.25 1 d PD G 3
C155 C 0.0419(5) 0.3990(5) 0.7216(10) 0.079(5) Uiso 0.25 1 d PD H 3
C156 C 0.0876(5) 0.3898(5) 0.7049(10) 0.078(5) Uiso 0.25 1 d PD H 3
C157 C 0.1257(6) 0.4134(5) 0.7194(11) 0.086(6) Uiso 0.25 1 d PD H 3
C158 C 0.1163(6) 0.4450(6) 0.7544(12) 0.078(3) Uiso 0.25 1 d PD H 3
C159 C 0.0715(6) 0.4524(5) 0.7786(11) 0.081(6) Uiso 0.25 1 d PD H 3
C160 C 0.0313(6) 0.4316(5) 0.7588(11) 0.073(2) Uiso 0.25 1 d PD . 3
C161 C 0.0036(8) 0.3715(7) 0.7152(16) 0.104(7) Uiso 0.25 1 d PD . 3
C162 C 0.1739(7) 0.3984(9) 0.7151(18) 0.088(3) Uiso 0.25 1 d PD H 3
C163 C 0.0563(9) 0.4919(6) 0.8043(14) 0.086(3) Uiso 0.25 1 d PD H 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C7 N1 C37 119.1(3) . .
C34 N2 C38 117.5(3) . .
C8 N3 C43 115.7(3) . .
C18 N4 C44 114.6(5) . .
C9 N5 C49 119.4(3) . .
C26 N6 C50 117.3(3) . .
C16 N7 C55 117.8(5) . .
C36 N8 C56 118.0(3) . .
C17 N9 C61 113.9(6) . .
C27 N10 C62 114.9(4) . .
C25 N11 C67 118.4(3) . .
C35 N12 C68 116.8(3) . .
C6 C1 C2 119.3(4) . .
C6 C1 C7 120.1(3) . .
C2 C1 C7 120.4(3) . .
C3 C2 C1 120.8(3) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C2 C3 C4 118.8(4) . .
C2 C3 C8 119.0(3) . .
C4 C3 C8 122.2(4) . .
C5 C4 C3 120.1(4) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C6 C5 C4 120.8(3) . .
C6 C5 C9 119.4(3) . .
C4 C5 C9 119.8(3) . .
C5 C6 C1 120.1(4) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
N1 C7 C1 123.0(3) . .
N1 C7 H7 118.5 . .
C1 C7 H7 118.5 . .
N3 C8 C3 123.2(4) . .
N3 C8 H8 118.4 . .
C3 C8 H8 118.4 . .
N5 C9 C5 121.9(3) . .
N5 C9 H9 119.1 . .
C5 C9 H9 119.1 . .
C15 C10 C11 117.6(8) . .
C15 C10 C16 122.0(5) . .
C11 C10 C16 120.4(6) . .
C12 C11 C10 122.8(7) . .
C12 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
C11 C12 C13 122.3(5) . .
C11 C12 C17 122.9(8) . .
C13 C12 C17 114.7(9) . .
C14 C13 C12 114.5(8) . .
C14 C13 H13 122.8 . .
C12 C13 H13 122.8 . .
C15 C14 C13 121.6(7) . .
C15 C14 C18 123.7(4) . .
C13 C14 C18 114.8(7) . .
C10 C15 C14 121.2(5) . .
C10 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
N7 C16 C10 120.7(6) . .
N7 C16 H16 119.6 . .
C10 C16 H16 119.6 . .
N9 C17 C12 123.3(8) . .
N9 C17 H17 118.4 . .
C12 C17 H17 118.4 . .
N4 C18 C14 120.7(6) . .
N4 C18 H18 119.6 . .
C14 C18 H18 119.6 . .
C24 C19 C20 118.7(4) . .
C24 C19 C25 122.2(4) . .
C20 C19 C25 119.1(4) . .
C21 C20 C19 120.9(4) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C20 C21 C22 119.4(4) . .
C20 C21 C26 120.2(4) . .
C22 C21 C26 120.4(4) . .
C23 C22 C21 120.7(4) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C22 C23 C24 118.7(4) . .
C22 C23 C27 117.1(4) . .
C24 C23 C27 124.2(4) . .
C19 C24 C23 121.6(4) . .
C19 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
N11 C25 C19 123.7(3) . .
N11 C25 H25 118.2 . .
C19 C25 H25 118.2 . .
N6 C26 C21 122.8(3) . .
N6 C26 H26 118.6 . .
C21 C26 H26 118.6 . .
N10 C27 C23 122.2(4) . .
N10 C27 H27 118.9 . .
C23 C27 H27 118.9 . .
C33 C28 C29 119.7(3) . .
C33 C28 C34 119.9(3) . .
C29 C28 C34 120.3(3) . .
C30 C29 C28 119.5(3) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
C31 C30 C29 120.2(3) . .
C31 C30 C35 120.3(3) . .
C29 C30 C35 119.3(3) . .
C30 C31 C32 121.0(3) . .
C30 C31 H31 119.5 . .
C32 C31 H31 119.5 . .
C33 C32 C31 119.0(3) . .
C33 C32 C36 123.4(3) . .
C31 C32 C36 117.5(3) . .
C32 C33 C28 120.6(3) . .
C32 C33 H33 119.7 . .
C28 C33 H33 119.7 . .
N2 C34 C28 123.7(3) . .
N2 C34 H34 118.2 . .
C28 C34 H34 118.2 . .
N12 C35 C30 122.3(3) . .
N12 C35 H35 118.8 . .
C30 C35 H35 118.8 . .
N8 C36 C32 124.9(4) . .
N8 C36 H36 117.5 . .
C32 C36 H36 117.5 . .
N1 C37 C38 108.9(3) . .
N1 C37 C42 108.2(3) . .
C38 C37 C42 110.9(3) . .
N1 C37 H37 109.6 . .
C38 C37 H37 109.6 . .
C42 C37 H37 109.6 . .
N2 C38 C37 110.5(3) . .
N2 C38 C39 109.6(3) . .
C37 C38 C39 109.8(3) . .
N2 C38 H38 109.0 . .
C37 C38 H38 109.0 . .
C39 C38 H38 109.0 . .
C40 C39 C38 112.6(3) . .
C40 C39 H39A 109.1 . .
C38 C39 H39A 109.1 . .
C40 C39 H39B 109.1 . .
C38 C39 H39B 109.1 . .
H39A C39 H39B 107.8 . .
C41 C40 C39 110.3(4) . .
C41 C40 H40A 109.6 . .
C39 C40 H40A 109.6 . .
C41 C40 H40B 109.6 . .
C39 C40 H40B 109.6 . .
H40A C40 H40B 108.1 . .
C40 C41 C42 110.7(4) . .
C40 C41 H41A 109.5 . .
C42 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 108.1 . .
C41 C42 C37 111.2(3) . .
C41 C42 H42A 109.4 . .
C37 C42 H42A 109.4 . .
C41 C42 H42B 109.4 . .
C37 C42 H42B 109.4 . .
H42A C42 H42B 108.0 . .
N3 C43 C48 108.0(3) . .
N3 C43 C44 109.1(3) . .
C48 C43 C44 111.0(4) . .
N3 C43 H43 109.6 . .
C48 C43 H43 109.6 . .
C44 C43 H43 109.6 . .
N4 C44 C45 108.8(4) . .
N4 C44 C43 109.7(4) . .
C45 C44 C43 110.8(4) . .
N4 C44 H44 109.2 . .
C45 C44 H44 109.2 . .
C43 C44 H44 109.2 . .
C46 C45 C44 111.6(5) . .
C46 C45 H45A 109.3 . .
C44 C45 H45A 109.3 . .
C46 C45 H45B 109.3 . .
C44 C45 H45B 109.3 . .
H45A C45 H45B 108.0 . .
C45 C46 C47 111.4(5) . .
C45 C46 H46A 109.4 . .
C47 C46 H46A 109.4 . .
C45 C46 H46B 109.4 . .
C47 C46 H46B 109.4 . .
H46A C46 H46B 108.0 . .
C46 C47 C48 109.1(4) . .
C46 C47 H47A 109.9 . .
C48 C47 H47A 109.9 . .
C46 C47 H47B 109.9 . .
C48 C47 H47B 109.9 . .
H47A C47 H47B 108.3 . .
C43 C48 C47 111.9(4) . .
C43 C48 H48A 109.2 . .
C47 C48 H48A 109.2 . .
C43 C48 H48B 109.2 . .
C47 C48 H48B 109.2 . .
H48A C48 H48B 107.9 . .
N5 C49 C50 109.9(3) . .
N5 C49 C54 110.0(3) . .
C50 C49 C54 111.4(3) . .
N5 C49 H49 108.5 . .
C50 C49 H49 108.5 . .
C54 C49 H49 108.5 . .
N6 C50 C49 109.9(3) . .
N6 C50 C51 106.9(3) . .
C49 C50 C51 111.5(3) . .
N6 C50 H50 109.5 . .
C49 C50 H50 109.5 . .
C51 C50 H50 109.5 . .
C52 C51 C50 110.1(3) . .
C52 C51 H51A 109.6 . .
C50 C51 H51A 109.6 . .
C52 C51 H51B 109.6 . .
C50 C51 H51B 109.6 . .
H51A C51 H51B 108.1 . .
C53 C52 C51 110.5(3) . .
C53 C52 H52A 109.6 . .
C51 C52 H52A 109.6 . .
C53 C52 H52B 109.6 . .
C51 C52 H52B 109.6 . .
H52A C52 H52B 108.1 . .
C52 C53 C54 111.0(4) . .
C52 C53 H53A 109.4 . .
C54 C53 H53A 109.4 . .
C52 C53 H53B 109.4 . .
C54 C53 H53B 109.4 . .
H53A C53 H53B 108.0 . .
C53 C54 C49 112.0(3) . .
C53 C54 H54A 109.2 . .
C49 C54 H54A 109.2 . .
C53 C54 H54B 109.2 . .
C49 C54 H54B 109.2 . .
H54A C54 H54B 107.9 . .
N7 C55 C56 110.9(5) . .
N7 C55 C60 107.0(8) . .
C56 C55 C60 110.4(6) . .
N7 C55 H55 109.5 . .
C56 C55 H55 109.5 . .
C60 C55 H55 109.5 . .
N8 C56 C57 110.9(8) . .
N8 C56 C55 111.8(5) . .
C57 C56 C55 111.4(5) . .
N8 C56 H56 107.5 . .
C57 C56 H56 107.5 . .
C55 C56 H56 107.5 . .
C56 C57 C58 111.1(9) . .
C56 C57 H57A 109.4 . .
C58 C57 H57A 109.4 . .
C56 C57 H57B 109.4 . .
C58 C57 H57B 109.4 . .
H57A C57 H57B 108.0 . .
C59 C58 C57 111.6(5) . .
C59 C58 H58A 109.3 . .
C57 C58 H58A 109.3 . .
C59 C58 H58B 109.3 . .
C57 C58 H58B 109.3 . .
H58A C58 H58B 108.0 . .
C58 C59 C60 109.8(6) . .
C58 C59 H59A 109.7 . .
C60 C59 H59A 109.7 . .
C58 C59 H59B 109.7 . .
C60 C59 H59B 109.7 . .
H59A C59 H59B 108.2 . .
C55 C60 C59 110.2(9) . .
C55 C60 H60A 109.6 . .
C59 C60 H60A 109.6 . .
C55 C60 H60B 109.6 . .
C59 C60 H60B 109.6 . .
H60A C60 H60B 108.1 . .
N9 C61 C66 105.5(5) . .
N9 C61 C62 108.7(4) . .
C66 C61 C62 109.6(6) . .
N9 C61 H61 110.9 . .
C66 C61 H61 110.9 . .
C62 C61 H61 110.9 . .
N10 C62 C63 107.7(4) . .
N10 C62 C61 109.5(5) . .
C63 C62 C61 107.9(4) . .
N10 C62 H62 110.5 . .
C63 C62 H62 110.5 . .
C61 C62 H62 110.5 . .
C64 C63 C62 111.7(4) . .
C64 C63 H63A 109.3 . .
C62 C63 H63A 109.3 . .
C64 C63 H63B 109.3 . .
C62 C63 H63B 109.3 . .
H63A C63 H63B 107.9 . .
C65 C64 C63 110.2(6) . .
C65 C64 H64A 109.6 . .
C63 C64 H64A 109.6 . .
C65 C64 H64B 109.6 . .
C63 C64 H64B 109.6 . .
H64A C64 H64B 108.1 . .
C64 C65 C66 110.1(5) . .
C64 C65 H65A 109.6 . .
C66 C65 H65A 109.6 . .
C64 C65 H65B 109.6 . .
C66 C65 H65B 109.6 . .
H65A C65 H65B 108.2 . .
C61 C66 C65 111.5(5) . .
C61 C66 H66A 109.3 . .
C65 C66 H66A 109.3 . .
C61 C66 H66B 109.3 . .
C65 C66 H66B 109.3 . .
H66A C66 H66B 108.0 . .
N11 C67 C68 110.8(3) . .
N11 C67 C72 108.2(3) . .
C68 C67 C72 110.7(4) . .
N11 C67 H67 109.1 . .
C68 C67 H67 109.1 . .
C72 C67 H67 109.1 . .
N12 C68 C69 108.2(3) . .
N12 C68 C67 110.0(3) . .
C69 C68 C67 110.1(3) . .
N12 C68 H68 109.5 . .
C69 C68 H68 109.5 . .
C67 C68 H68 109.5 . .
C68 C69 C70 110.6(3) . .
C68 C69 H69A 109.5 . .
C70 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
C70 C69 H69B 109.5 . .
H69A C69 H69B 108.1 . .
C69 C70 C71 110.8(4) . .
C69 C70 H70A 109.5 . .
C71 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
C71 C70 H70B 109.5 . .
H70A C70 H70B 108.1 . .
C72 C71 C70 111.6(3) . .
C72 C71 H71A 109.3 . .
C70 C71 H71A 109.3 . .
C72 C71 H71B 109.3 . .
C70 C71 H71B 109.3 . .
H71A C71 H71B 108.0 . .
C71 C72 C67 111.1(3) . .
C71 C72 H72A 109.4 . .
C67 C72 H72A 109.4 . .
C71 C72 H72B 109.4 . .
C67 C72 H72B 109.4 . .
H72A C72 H72B 108.0 . .
C74 C73 C78 118.5(4) . .
C74 C73 C79 123.8(5) . .
C78 C73 C79 117.8(5) . .
C73 C74 C75 122.2(5) . .
C73 C74 H74 118.9 . .
C75 C74 H74 118.9 . .
C76 C75 C74 117.8(5) . .
C76 C75 C80 121.7(5) . .
C74 C75 C80 120.4(5) . .
C75 C76 C77 123.2(4) . .
C75 C76 H76 118.4 . .
C77 C76 H76 118.4 . .
C78 C77 C76 117.1(5) . .
C78 C77 C81 120.7(5) . .
C76 C77 C81 122.1(4) . .
C77 C78 C73 121.1(5) . .
C77 C78 H78 119.5 . .
C73 C78 H78 119.5 . .
C73 C79 H79A 109.5 . .
C73 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C73 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C75 C80 H80A 109.5 . .
C75 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C75 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C77 C81 H81A 109.5 . .
C77 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C77 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C86 C82 C83 124.3(4) . 3_556
C86 C82 C83 124.3(4) . .
C83 C82 C83 111.3(9) 3_556 .
C84 C83 C82 125.3(7) . .
C84 C83 H83 117.3 . .
C82 C83 H83 117.3 . .
C83 C84 C85 117.1(7) . .
C83 C84 C87 122.7(8) . .
C85 C84 C87 120.2(8) . .
C84 C85 C84 123.9(9) 3_556 .
C84 C85 H85 118.1 3_556 .
C84 C85 H85 118.1 . .
C82 C86 H86A 109.5 . .
C82 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C82 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C84 C87 H87A 109.5 . .
C84 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C84 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C103 C88 C98 72(4) . .
C103 C88 C93 78(4) . .
C98 C88 C93 135(2) . .
C103 C88 C94 94(4) . .
C98 C88 C94 87.1(17) . .
C93 C88 C94 128.7(12) . .
C103 C88 C89 128(4) . .
C98 C88 C89 68.4(15) . .
C93 C88 C89 107.5(11) . .
C94 C88 C89 116.4(12) . .
C103 C88 C99 43(3) . .
C98 C88 C99 35.1(13) . .
C93 C88 C99 101.7(11) . .
C94 C88 C99 105.9(11) . .
C89 C88 C99 86.5(9) . .
C90 C89 C98 124.6(9) . .
C90 C89 C102 23.0(7) . .
C98 C89 C102 118.5(9) . .
C90 C89 C88 122.1(10) . .
C98 C89 C88 29.5(7) . .
C102 C89 C88 129.8(10) . .
C90 C89 C103 115.0(12) . .
C98 C89 C103 21.6(10) . .
C102 C89 C103 118.5(11) . .
C88 C89 C103 13.4(9) . .
C102 C90 C89 91(2) . .
C102 C90 C91 129(3) . .
C89 C90 C91 118.9(13) . .
C102 C90 C95 78(2) . .
C89 C90 C95 124.9(10) . .
C91 C90 C95 109.0(12) . .
C102 C90 C101 44(2) . .
C89 C90 C101 107.9(11) . .
C91 C90 C101 85.8(11) . .
C95 C90 C101 100.9(11) . .
C90 C91 C92 118.2(17) . .
C90 C91 C104 119.4(16) . .
C92 C91 C104 12.3(13) . .
C90 C91 C102 13.8(7) . .
C92 C91 C102 120.5(15) . .
C104 C91 C102 118.3(14) . .
C90 C91 C105 103.7(12) . .
C92 C91 C105 51.5(12) . .
C104 C91 C105 39.6(10) . .
C102 C91 C105 94.7(10) . .
C93 C92 C91 112.6(19) . .
C93 C92 C96 127.4(18) . .
C91 C92 C96 113.4(17) . .
C93 C92 C105 107.3(17) . .
C91 C92 C105 81.1(13) . .
C96 C92 C105 103.7(16) . .
C92 C93 C88 128.8(14) . .
C92 C93 C103 124.3(17) . .
C88 C93 C103 23.3(15) . .
C92 C93 C104 16.9(15) . .
C88 C93 C104 127.4(14) . .
C103 C93 C104 115.6(16) . .
C92 C93 C98 116.1(12) . .
C88 C93 C98 15.5(7) . .
C103 C93 C98 17.6(16) . .
C104 C93 C98 112.5(12) . .
C88 C94 C103 20.9(14) . .
C88 C94 C98 28.3(7) . .
C103 C94 C98 28.9(11) . .
C102 C95 C90 21.5(6) . .
C104 C96 C92 16.3(13) . .
C100 C97 C106 23.4(8) . .
C88 C98 C103 43(2) . .
C88 C98 C99 123.4(19) . .
C103 C98 C99 85(2) . .
C88 C98 C89 82.2(17) . .
C103 C98 C89 117(3) . .
C99 C98 C89 116.6(10) . .
C88 C98 C94 64.6(15) . .
C103 C98 C94 75(2) . .
C99 C98 C94 130.6(11) . .
C89 C98 C94 112.8(9) . .
C88 C98 C93 29.5(14) . .
C103 C98 C93 32(3) . .
C99 C98 C93 95.7(9) . .
C89 C98 C93 85.0(8) . .
C94 C98 C93 89.9(7) . .
C98 C99 C106 133.5(11) . .
C98 C99 C103 35.4(16) . .
C106 C99 C103 121.9(18) . .
C98 C99 C100 130.1(10) . .
C106 C99 C100 23.6(8) . .
C103 C99 C100 136.6(17) . .
C98 C99 C88 21.5(8) . .
C106 C99 C88 122.3(10) . .
C103 C99 C88 16.3(17) . .
C100 C99 C88 129.7(9) . .
C106 C100 C97 100(2) . .
C106 C100 C101 113(2) . .
C97 C100 C101 120.9(14) . .
C106 C100 C99 52.5(19) . .
C97 C100 C99 126.8(13) . .
C101 C100 C99 112.1(11) . .
C106 C100 C105 39.0(19) . .
C97 C100 C105 98.3(13) . .
C101 C100 C105 82.0(10) . .
C99 C100 C105 84.8(9) . .
C102 C101 C100 119.8(14) . .
C102 C101 C90 17.7(8) . .
C100 C101 C90 117.5(12) . .
C102 C101 C106 111.2(12) . .
C100 C101 C106 18.7(7) . .
C90 C101 C106 104.1(10) . .
C90 C102 C101 118(3) . .
C90 C102 C89 66(2) . .
C101 C102 C89 122.2(13) . .
C90 C102 C95 80(2) . .
C101 C102 C95 120.3(13) . .
C89 C102 C95 117.2(11) . .
C90 C102 C91 37(2) . .
C101 C102 C91 81.8(11) . .
C89 C102 C91 91.6(11) . .
C95 C102 C91 91.0(11) . .
C88 C103 C98 65(4) . .
C88 C103 C99 121(5) . .
C98 C103 C99 59.9(17) . .
C88 C103 C93 78(4) . .
C98 C103 C93 130(4) . .
C99 C103 C93 123(2) . .
C88 C103 C94 66(4) . .
C98 C103 C94 76(3) . .
C99 C103 C94 118(2) . .
C93 C103 C94 118.3(14) . .
C88 C103 C89 39(3) . .
C98 C103 C89 42(2) . .
C99 C103 C89 83.5(17) . .
C93 C103 C89 89.0(19) . .
C94 C103 C89 91.5(18) . .
C105 C104 C93 117(2) . .
C105 C104 C96 124(2) . .
C93 C104 C96 119.0(19) . .
C105 C104 C91 81.6(15) . .
C93 C104 C91 93.3(17) . .
C96 C104 C91 102.6(17) . .
C104 C105 C106 123.8(16) . .
C104 C105 C92 12.0(16) . .
C106 C105 C92 118.7(13) . .
C104 C105 C100 131.2(15) . .
C106 C105 C100 15.4(7) . .
C92 C105 C100 123.1(12) . .
C104 C105 C91 58.9(14) . .
C106 C105 C91 102.7(10) . .
C92 C105 C91 47.4(11) . .
C100 C105 C91 95.3(9) . .
C100 C106 C99 104(2) . .
C100 C106 C105 126(2) . .
C99 C106 C105 117.7(13) . .
C100 C106 C97 56(2) . .
C99 C106 C97 130.1(14) . .
C105 C106 C97 109.3(13) . .
C100 C106 C101 48(2) . .
C99 C106 C101 107.2(11) . .
C105 C106 C101 85.5(10) . .
C97 C106 C101 91.7(11) . .
C108 C107 C112 118.0(9) . .
C108 C107 C113 128.1(10) . .
C112 C107 C113 113.9(10) . .
C107 C108 C109 120.6(10) . .
C110 C109 C108 121.4(10) . .
C110 C109 C114 122.5(12) . .
C108 C109 C114 115.9(12) . .
C109 C110 C111 120.6(10) . .
C110 C111 C112 119.4(8) . .
C110 C111 C115 118.4(10) . .
C112 C111 C115 121.0(10) . .
C111 C112 C107 119.9(9) . .
C117 C116 C121 117.5(11) . .
C117 C116 C122 127.3(14) . .
C121 C116 C122 113.3(14) . .
C116 C117 C118 122.7(10) . .
C119 C118 C117 115.7(10) . .
C119 C118 C123 125.4(11) . .
C117 C118 C123 118.5(10) . .
C118 C119 C120 125.2(10) . .
C121 C120 C119 118.5(10) . .
C121 C120 C124 122.0(12) . .
C119 C120 C124 119.5(12) . .
C120 C121 C116 120.2(12) . .
C131 C125 C130 116.4(11) . .
C131 C125 C126 124.2(10) . .
C130 C125 C126 119.0(10) . .
C125 C126 C127 123.5(12) . .
C128 C127 C126 115.1(12) . .
C128 C127 C132 124.1(13) . .
C126 C127 C132 119.0(12) . .
C128 C127 C132 148.4(16) . 3_656
C126 C127 C132 87.3(11) . 3_656
C132 C127 C132 48.2(13) . 3_656
C127 C128 C129 122.2(13) . .
C130 C129 C128 122.2(13) . .
C130 C129 C133 122.3(14) . .
C128 C129 C133 115.0(13) . .
C129 C130 C125 117.2(12) . .
C132 C132 C127 72.2(14) 3_656 .
C132 C132 C127 59.6(12) 3_656 3_656
C127 C132 C127 95.1(15) . 3_656
C135 C134 C135 112.0(18) 4_566 .
C135 C134 C138 124.0(9) 4_566 .
C135 C134 C138 124.0(9) . .
C136 C135 C134 126.3(14) . .
C135 C136 C139 122.3(14) . .
C135 C136 C137 118.0(12) . .
C139 C136 C137 119.7(13) . .
C136 C137 C136 119.3(16) 4_566 .
C144 C140 C141 121.0(7) . 3_556
C144 C140 C141 121.0(7) . .
C141 C140 C141 118.1(14) 3_556 .
C142 C141 C140 119.8(11) . .
C141 C142 C143 119.3(14) . .
C141 C142 C145 117.6(12) . .
C143 C142 C145 122.4(12) . .
C142 C143 C142 123.7(18) . 3_556
C147 C146 C151 119.4(14) . .
C147 C146 C152 125.2(18) . .
C151 C146 C152 114.7(17) . .
C146 C147 C148 120.5(14) . .
C149 C148 C147 117.4(15) . .
C149 C148 C153 127.2(15) . .
C147 C148 C153 115.4(14) . .
C148 C149 C150 122.2(16) . .
C151 C150 C149 118.1(14) . .
C151 C150 C154 110.4(15) . .
C149 C150 C154 124.0(16) . .
C150 C151 C146 117.0(15) . .
C156 C155 C160 121.9(13) . .
C156 C155 C161 121.3(15) . .
C160 C155 C161 115.3(15) . .
C155 C156 C157 121.9(14) . .
C158 C157 C156 116.9(14) . .
C158 C157 C162 120.8(17) . .
C156 C157 C162 119.3(16) . .
C157 C158 C159 122.2(16) . .
C158 C159 C160 121.7(14) . .
C158 C159 C163 123.4(15) . .
C160 C159 C163 109.9(14) . .
C159 C160 C155 114.2(13) . .
C159 C160 C160 148.0(9) . 3_556
C155 C160 C160 95.3(13) . 3_556
C155 C161 C161 90(2) . 3_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C7 1.264(5) .
N1 C37 1.443(5) .
N2 C34 1.264(5) .
N2 C38 1.443(4) .
N3 C8 1.264(6) .
N3 C43 1.475(5) .
N4 C18 1.262(6) .
N4 C44 1.483(7) .
N5 C9 1.254(5) .
N5 C49 1.459(5) .
N6 C26 1.247(5) .
N6 C50 1.469(4) .
N7 C16 1.239(9) .
N7 C55 1.433(12) .
N8 C36 1.259(5) .
N8 C56 1.455(6) .
N9 C17 1.308(12) .
N9 C61 1.471(6) .
N10 C27 1.293(5) .
N10 C62 1.441(6) .
N11 C25 1.254(6) .
N11 C67 1.459(5) .
N12 C35 1.260(4) .
N12 C68 1.465(4) .
C1 C6 1.398(5) .
C1 C2 1.405(5) .
C1 C7 1.481(6) .
C2 C3 1.389(6) .
C2 H2 0.9500 .
C3 C4 1.413(5) .
C3 C8 1.475(6) .
C4 C5 1.386(6) .
C4 H4 0.9500 .
C5 C6 1.379(6) .
C5 C9 1.494(5) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C15 1.385(10) .
C10 C11 1.418(8) .
C10 C16 1.495(12) .
C11 C12 1.290(12) .
C11 H11 0.9500 .
C12 C13 1.479(13) .
C12 C17 1.525(8) .
C13 C14 1.416(7) .
C13 H13 0.9500 .
C14 C15 1.390(11) .
C14 C18 1.526(10) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.365(7) .
C19 C20 1.417(5) .
C19 C25 1.470(6) .
C20 C21 1.372(6) .
C20 H20 0.9500 .
C21 C22 1.394(6) .
C21 C26 1.480(5) .
C22 C23 1.394(6) .
C22 H22 0.9500 .
C23 C24 1.398(7) .
C23 C27 1.469(6) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C33 1.403(5) .
C28 C29 1.414(5) .
C28 C34 1.472(5) .
C29 C30 1.394(5) .
C29 H29 0.9500 .
C30 C31 1.370(5) .
C30 C35 1.487(5) .
C31 C32 1.421(5) .
C31 H31 0.9500 .
C32 C33 1.377(5) .
C32 C36 1.454(5) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.527(5) .
C37 C42 1.535(5) .
C37 H37 1.0000 .
C38 C39 1.544(5) .
C38 H38 1.0000 .
C39 C40 1.531(6) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.495(8) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.533(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C48 1.503(7) .
C43 C44 1.537(6) .
C43 H43 1.0000 .
C44 C45 1.534(7) .
C44 H44 1.0000 .
C45 C46 1.496(9) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.528(8) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.531(6) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.495(5) .
C49 C54 1.529(5) .
C49 H49 1.0000 .
C50 C51 1.551(5) .
C50 H50 1.0000 .
C51 C52 1.522(6) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.504(7) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.510(6) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.525(12) .
C55 C60 1.533(7) .
C55 H55 1.0000 .
C56 C57 1.483(14) .
C56 H56 1.0000 .
C57 C58 1.547(8) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.487(13) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.545(17) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C66 1.539(10) .
C61 C62 1.546(8) .
C61 H61 1.0000 .
C62 C63 1.542(6) .
C62 H62 1.0000 .
C63 C64 1.542(8) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.508(10) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.540(7) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.531(6) .
C67 C72 1.534(6) .
C67 H67 1.0000 .
C68 C69 1.530(5) .
C68 H68 1.0000 .
C69 C70 1.532(6) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.539(8) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.522(7) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C74 1.361(7) .
C73 C78 1.426(7) .
C73 C79 1.479(7) .
C74 C75 1.393(7) .
C74 H74 0.9500 .
C75 C76 1.363(7) .
C75 C80 1.485(8) .
C76 C77 1.409(7) .
C76 H76 0.9500 .
C77 C78 1.376(6) .
C77 C81 1.526(7) .
C78 H78 0.9500 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 C86 1.383(15) .
C82 C83 1.464(10) 3_556
C82 C83 1.464(10) .
C83 C84 1.352(9) .
C83 H83 0.9500 .
C84 C85 1.397(8) .
C84 C87 1.440(10) .
C85 C84 1.397(8) 3_556
C85 H85 0.9500 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 C103 0.56(3) .
C88 C98 0.758(16) .
C88 C93 1.395(19) .
C88 C94 1.442(16) .
C88 C89 1.527(17) .
C88 C99 1.72(2) .
C89 C90 1.332(14) .
C89 C98 1.432(14) .
C89 C102 1.454(16) .
C89 C103 1.93(4) .
C90 C102 0.568(15) .
C90 C91 1.43(2) .
C90 C95 1.528(15) .
C90 C101 1.65(2) .
C91 C92 1.52(3) .
C91 C104 1.76(3) .
C91 C102 1.85(2) .
C91 C105 2.04(2) .
C92 C93 1.29(3) .
C92 C96 1.52(3) .
C92 C105 1.61(3) .
C93 C103 1.40(3) .
C93 C104 1.44(3) .
C93 C98 2.003(17) .
C94 C103 1.58(3) .
C94 C98 1.595(14) .
C95 C102 1.518(16) .
C96 C104 1.49(3) .
C97 C100 1.30(2) .
C97 C106 1.534(19) .
C98 C103 0.79(3) .
C98 C99 1.187(15) .
C99 C106 1.228(16) .
C99 C103 1.366(18) .
C99 C100 1.503(17) .
C100 C106 0.619(16) .
C100 C101 1.43(2) .
C100 C105 1.89(2) .
C101 C102 1.31(2) .
C101 C106 1.77(2) .
C104 C105 1.31(3) .
C105 C106 1.47(2) .
C107 C108 1.375(12) .
C107 C112 1.430(11) .
C107 C113 1.467(12) .
C108 C109 1.405(13) .
C109 C110 1.331(13) .
C109 C114 1.468(14) .
C110 C111 1.395(12) .
C111 C112 1.402(11) .
C111 C115 1.531(14) .
C116 C117 1.402(13) .
C116 C121 1.424(13) .
C116 C122 1.461(15) .
C117 C118 1.420(13) .
C118 C119 1.347(12) .
C118 C123 1.468(13) .
C119 C120 1.386(12) .
C120 C121 1.384(13) .
C120 C124 1.531(14) .
C125 C131 1.390(13) .
C125 C130 1.401(13) .
C125 C126 1.408(13) .
C126 C127 1.423(14) .
C127 C128 1.344(14) .
C127 C132 1.477(14) .
C127 C132 1.63(2) 3_656
C128 C129 1.418(15) .
C129 C130 1.381(14) .
C129 C133 1.543(15) .
C132 C132 1.28(3) 3_656
C132 C127 1.63(2) 3_656
C134 C135 1.405(14) 4_566
C134 C135 1.405(14) .
C134 C138 1.43(2) .
C135 C136 1.366(13) .
C136 C139 1.408(16) .
C136 C137 1.414(13) .
C137 C136 1.414(13) 4_566
C140 C144 1.43(2) .
C140 C141 1.443(12) 3_556
C140 C141 1.443(12) .
C141 C142 1.371(13) .
C142 C143 1.372(14) .
C142 C145 1.426(15) .
C143 C142 1.372(14) 3_556
C146 C147 1.387(15) .
C146 C151 1.418(15) .
C146 C152 1.450(16) .
C147 C148 1.424(15) .
C148 C149 1.350(15) .
C148 C153 1.464(15) .
C149 C150 1.420(15) .
C150 C151 1.393(15) .
C150 C154 1.524(16) .
C155 C156 1.384(14) .
C155 C160 1.428(15) .
C155 C161 1.461(15) .
C156 C157 1.400(15) .
C157 C158 1.363(15) .
C157 C162 1.467(16) .
C158 C159 1.396(15) .
C159 C160 1.419(15) .
C159 C163 1.554(16) .
C160 C160 1.82(4) 3_556
C161 C161 1.50(7) 3_556
