#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:46:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180482 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/51/7215110.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_7215110
loop_
_publ_author_name
'Zou, Yang'
'Ye, Tengling'
'Ma, Dongge'
'Qin, Jingui'
'Yang, Chuluo'
_publ_section_title
;
 Star-shaped hexakis(9,9-dihexyl-9H-fluoren-2-yl)benzene end-capped with
 carbazole and diphenylamine units: solution-processable, high Tg
 hole-transporting materials for organic light-emitting devices
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              23485
_journal_paper_doi               10.1039/c2jm35618j
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C256 H272 N6'
_chemical_formula_weight         3432.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.990(5)
_cell_angle_beta                 97.554(5)
_cell_angle_gamma                105.072(5)
_cell_formula_units_Z            1
_cell_length_a                   12.983(4)
_cell_length_b                   17.325(5)
_cell_length_c                   25.312(7)
_cell_measurement_temperature    273(2)
_cell_volume                     5123(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15788
_diffrn_reflns_theta_full        18.26
_diffrn_reflns_theta_max         18.26
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.9850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1850
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.331
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1176
_refine_ls_number_reflns         7185
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.350
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.1047
_refine_ls_shift/su_max          0.123
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2995
_refine_ls_wR_factor_ref         0.3382
_reflns_number_gt                4990
_reflns_number_total             7185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm35618j.txt
_cod_data_source_block           mo_111224a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5123(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215110
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 1.0966(9) 0.7708(8) 0.4951(5) 0.057(3) Uani 1 1 d .
C2 C 1.0725(9) 0.7933(7) 0.5481(5) 0.050(3) Uani 1 1 d .
C3 C 0.9884(9) 0.7188(8) 0.5489(5) 0.057(3) Uani 1 1 d .
C4 C 0.9676(10) 0.6562(9) 0.4961(5) 0.062(3) Uani 1 1 d .
C5 C 0.8882(12) 0.5790(9) 0.4828(5) 0.082(3) Uani 1 1 d .
H5 H 0.8719 0.5374 0.4472 0.098 Uiso 1 1 calc R
C6 C 0.8341(11) 0.5657(9) 0.5239(7) 0.098(4) Uani 1 1 d .
H6 H 0.7803 0.5137 0.5155 0.117 Uiso 1 1 calc R
C7 C 0.8549(13) 0.6245(12) 0.5762(6) 0.099(4) Uani 1 1 d .
H7 H 0.8177 0.6119 0.6032 0.118 Uiso 1 1 calc R
C8 C 0.9306(11) 0.7020(9) 0.5890(4) 0.076(3) Uani 1 1 d .
H8 H 0.9436 0.7434 0.6243 0.092 Uiso 1 1 calc R
C9 C 1.1252(10) 0.8742(9) 0.5860(4) 0.070(3) Uani 1 1 d .
H9 H 1.1079 0.8906 0.6213 0.084 Uiso 1 1 calc R
C10 C 1.2035(10) 0.9311(8) 0.5720(5) 0.073(3) Uani 1 1 d .
H10 H 1.2410 0.9851 0.5981 0.088 Uiso 1 1 calc R
C11 C 1.2252(8) 0.9066(8) 0.5186(6) 0.076(3) Uani 1 1 d .
H11 H 1.2757 0.9461 0.5090 0.092 Uiso 1 1 calc R
C12 C 1.1759(9) 0.8269(9) 0.4791(4) 0.067(3) Uani 1 1 d .
H12 H 1.1938 0.8109 0.4440 0.081 Uiso 1 1 calc R
C13 C 1.0314(7) 0.6451(8) 0.4051(4) 0.051(3) Uani 1 1 d .
C14 C 1.0123(7) 0.6832(6) 0.3666(4) 0.047(2) Uani 1 1 d .
H14 H 0.9984 0.7349 0.3779 0.056 Uiso 1 1 calc R
C15 C 1.0137(7) 0.6446(7) 0.3100(4) 0.042(2) Uani 1 1 d .
C16 C 1.0362(6) 0.5678(7) 0.2942(4) 0.043(2) Uani 1 1 d .
C17 C 1.0541(7) 0.5290(6) 0.3342(5) 0.051(3) Uani 1 1 d .
H17 H 1.0670 0.4769 0.3233 0.061 Uiso 1 1 calc R
C18 C 1.0527(8) 0.5673(7) 0.3890(4) 0.053(3) Uani 1 1 d .
H18 H 1.0658 0.5419 0.4158 0.064 Uiso 1 1 calc R
C19 C 1.0499(6) 0.4723(6) 0.1961(4) 0.042(2) Uani 1 1 d .
H19 H 1.0647 0.4300 0.2084 0.050 Uiso 1 1 calc R
C20 C 1.0362(6) 0.5421(6) 0.2336(4) 0.031(2) Uani 1 1 d .
C21 C 1.0130(6) 0.6050(6) 0.2133(4) 0.036(2) Uani 1 1 d .
C23 C 1.0055(6) 0.5975(5) 0.1582(4) 0.031(2) Uani 1 1 d .
H23 H 0.9902 0.6396 0.1458 0.037 Uiso 1 1 calc R
C24 C 1.0202(5) 0.5275(6) 0.1198(3) 0.024(2) Uani 1 1 d .
C25 C 1.0416(6) 0.4655(5) 0.1401(4) 0.034(2) Uani 1 1 d .
H25 H 1.0506 0.4178 0.1149 0.041 Uiso 1 1 calc R
C26 C 1.0092(7) 0.5135(5) 0.0580(3) 0.0201(19) Uani 1 1 d .
C27 C 0.9173(7) 0.4531(5) 0.0190(4) 0.026(2) Uani 1 1 d .
C28 C 0.9085(6) 0.4361(5) -0.0397(4) 0.026(2) Uani 1 1 d .
C29 C 0.8092(7) 0.3733(6) -0.0811(3) 0.029(2) Uani 1 1 d .
C30 C 0.7980(7) 0.2877(6) -0.0991(3) 0.037(2) Uani 1 1 d .
H30 H 0.8537 0.2699 -0.0845 0.045 Uiso 1 1 calc R
C31 C 0.7053(7) 0.2264(5) -0.1385(3) 0.032(2) Uani 1 1 d .
H31 H 0.7000 0.1691 -0.1504 0.038 Uiso 1 1 calc R
C32 C 0.6235(7) 0.2527(6) -0.1589(3) 0.035(2) Uani 1 1 d .
C33 C 0.6322(7) 0.3392(6) -0.1415(3) 0.037(2) Uani 1 1 d .
C34 C 0.7256(8) 0.3990(5) -0.1022(3) 0.036(2) Uani 1 1 d .
H34 H 0.7312 0.4564 -0.0903 0.043 Uiso 1 1 calc R
C35 C 0.5171(7) 0.2080(6) -0.2000(3) 0.031(2) Uani 1 1 d U
C36 C 0.4662(8) 0.2670(6) -0.2063(3) 0.041(2) Uani 1 1 d .
C37 C 0.5334(7) 0.3560(5) -0.1680(4) 0.042(2) Uani 1 1 d .
C38 C 0.3679(8) 0.2429(6) -0.2435(4) 0.045(2) Uani 1 1 d .
H38 H 0.3345 0.2832 -0.2468 0.054 Uiso 1 1 calc R
C39 C 0.3180(8) 0.1574(7) -0.2765(4) 0.041(2) Uani 1 1 d .
C40 C 0.3662(7) 0.0984(6) -0.2696(3) 0.039(2) Uani 1 1 d .
H40 H 0.3319 0.0411 -0.2906 0.046 Uiso 1 1 calc R
C41 C 0.4669(8) 0.1236(6) -0.2310(3) 0.043(2) Uani 1 1 d .
H41 H 0.4994 0.0833 -0.2266 0.052 Uiso 1 1 calc R
C42 C 0.0866(9) 0.0338(7) -0.2873(4) 0.062(3) Uani 1 1 d .
H42 H 0.1341 0.0415 -0.2540 0.075 Uiso 1 1 calc R
C43 C -0.0192(11) -0.0194(8) -0.3015(5) 0.083(4) Uani 1 1 d .
H43 H -0.0434 -0.0471 -0.2769 0.100 Uiso 1 1 calc R
C44 C -0.0896(9) -0.0328(8) -0.3506(7) 0.088(4) Uani 1 1 d .
H44 H -0.1597 -0.0712 -0.3594 0.106 Uiso 1 1 calc R
C45 C -0.0595(9) 0.0091(8) -0.3877(5) 0.070(3) Uani 1 1 d .
H45 H -0.1086 0.0015 -0.4204 0.084 Uiso 1 1 calc R
C46 C 0.0496(9) 0.0642(6) -0.3736(5) 0.051(3) Uani 1 1 d .
C47 C 0.1204(9) 0.0754(6) -0.3233(4) 0.047(3) Uani 1 1 d .
C48 C 0.2130(9) 0.1570(6) -0.3659(5) 0.043(2) Uani 1 1 d .
C49 C 0.2912(8) 0.2156(6) -0.3802(5) 0.062(3) Uani 1 1 d .
H49 H 0.3599 0.2450 -0.3562 0.074 Uiso 1 1 calc R
C50 C 0.2642(11) 0.2286(7) -0.4302(6) 0.077(3) Uani 1 1 d .
H50 H 0.3146 0.2671 -0.4407 0.093 Uiso 1 1 calc R
C51 C 0.1618(14) 0.1842(9) -0.4650(5) 0.082(3) Uani 1 1 d .
H51 H 0.1461 0.1916 -0.4998 0.098 Uiso 1 1 calc R
C52 C 0.0829(9) 0.1303(7) -0.4511(5) 0.062(3) Uani 1 1 d .
H52 H 0.0135 0.1033 -0.4748 0.075 Uiso 1 1 calc R
C53 C 0.1088(9) 0.1170(6) -0.4007(5) 0.048(3) Uani 1 1 d .
C54 C 0.8240(6) 0.4094(6) 0.0398(3) 0.027(2) Uani 1 1 d .
C55 C 0.7504(7) 0.4495(5) 0.0565(3) 0.036(2) Uani 1 1 d .
H55 H 0.7593 0.5036 0.0546 0.043 Uiso 1 1 calc R
C56 C 0.6618(7) 0.4116(6) 0.0763(3) 0.039(2) Uani 1 1 d .
H56 H 0.6121 0.4401 0.0869 0.047 Uiso 1 1 calc R
C57 C 0.6486(7) 0.3325(6) 0.0801(3) 0.034(2) Uani 1 1 d .
C58 C 0.7224(7) 0.2905(6) 0.0631(4) 0.043(2) Uani 1 1 d .
C59 C 0.8085(7) 0.3293(6) 0.0432(3) 0.041(2) Uani 1 1 d .
H59 H 0.8575 0.3006 0.0319 0.050 Uiso 1 1 calc R
C60 C 0.6946(8) 0.2038(6) 0.0710(5) 0.061(3) Uani 1 1 d .
C61 C 0.5876(7) 0.2033(6) 0.0927(4) 0.045(2) Uani 1 1 d .
C62 C 0.5649(7) 0.2781(6) 0.0975(3) 0.033(2) Uani 1 1 d .
C63 C 0.4704(8) 0.2892(6) 0.1161(3) 0.044(2) Uani 1 1 d .
H63 H 0.4531 0.3389 0.1194 0.052 Uiso 1 1 calc R
C64 C 0.4040(7) 0.2241(6) 0.1294(3) 0.040(2) Uani 1 1 d .
H64 H 0.3421 0.2310 0.1424 0.048 Uiso 1 1 calc R
C65 C 0.4272(8) 0.1501(6) 0.1239(3) 0.042(2) Uani 1 1 d .
C66 C 0.5212(9) 0.1399(6) 0.1064(4) 0.054(3) Uani 1 1 d .
H66 H 0.5389 0.0905 0.1040 0.064 Uiso 1 1 calc R
C67 C 0.2564(9) 0.0302(6) 0.1027(5) 0.043(2) Uani 1 1 d .
C68 C 0.2027(10) -0.0213(7) 0.1305(6) 0.058(3) Uani 1 1 d .
C69 C 0.0999(12) -0.0785(7) 0.1029(8) 0.091(4) Uani 1 1 d .
H69 H 0.0624 -0.1121 0.1213 0.109 Uiso 1 1 calc R
C70 C 0.0527(11) -0.0866(8) 0.0499(7) 0.088(4) Uani 1 1 d .
H70 H -0.0166 -0.1251 0.0317 0.106 Uiso 1 1 calc R
C71 C 0.1106(12) -0.0358(9) 0.0233(5) 0.084(3) Uani 1 1 d .
H71 H 0.0791 -0.0416 -0.0134 0.101 Uiso 1 1 calc R
C72 C 0.2125(10) 0.0227(7) 0.0489(5) 0.060(3) Uani 1 1 d .
H72 H 0.2499 0.0559 0.0302 0.073 Uiso 1 1 calc R
C73 C 0.2732(10) 0.0073(7) 0.1864(6) 0.054(3) Uani 1 1 d .
C74 C 0.2660(12) -0.0117(7) 0.2352(8) 0.079(3) Uani 1 1 d .
H74 H 0.2044 -0.0538 0.2350 0.094 Uiso 1 1 calc R
C75 C 0.3440(15) 0.0280(9) 0.2828(7) 0.085(4) Uani 1 1 d .
H75 H 0.3351 0.0149 0.3154 0.102 Uiso 1 1 calc R
C76 C 0.4408(11) 0.0906(8) 0.2834(5) 0.086(4) Uani 1 1 d .
H76 H 0.4968 0.1168 0.3159 0.103 Uiso 1 1 calc R
C77 C 0.4509(10) 0.1121(7) 0.2360(6) 0.067(3) Uani 1 1 d .
H77 H 0.5127 0.1536 0.2359 0.080 Uiso 1 1 calc R
C78 C 0.3670(9) 0.0705(6) 0.1886(5) 0.046(2) Uani 1 1 d .
C79 C 0.6749(10) 0.1335(8) 0.0166(6) 0.098(4) Uani 1 1 d D
H79A H 0.6479 0.0802 0.0232 0.118 Uiso 1 1 calc R
H79B H 0.7449 0.1357 0.0066 0.118 Uiso 1 1 calc R
C80 C 0.5963(11) 0.1310(6) -0.0344(5) 0.096(5) Uani 1 1 d D
H80A H 0.6065 0.0916 -0.0679 0.115 Uiso 1 1 calc R
H80B H 0.6177 0.1869 -0.0380 0.115 Uiso 1 1 calc R
C81 C 0.4747(10) 0.1061(7) -0.0351(5) 0.090(4) Uani 1 1 d D
H81A H 0.4556 0.0561 -0.0240 0.107 Uiso 1 1 calc R
H81B H 0.4615 0.1517 -0.0068 0.107 Uiso 1 1 calc R
C82 C 0.3989(11) 0.0874(7) -0.0915(5) 0.105(5) Uani 1 1 d D
H82A H 0.4089 0.0399 -0.1197 0.126 Uiso 1 1 calc R
H82B H 0.4188 0.1365 -0.1035 0.126 Uiso 1 1 calc R
C83 C 0.2786(11) 0.0663(7) -0.0885(4) 0.093(4) Uani 1 1 d D
H83A H 0.2707 0.1111 -0.0573 0.112 Uiso 1 1 calc R
H83B H 0.2574 0.0140 -0.0802 0.112 Uiso 1 1 calc R
C84 C 0.2000(14) 0.0561(9) -0.1425(5) 0.159(7) Uani 1 1 d D
H84A H 0.2159 0.1092 -0.1494 0.239 Uiso 1 1 calc R
H84B H 0.1260 0.0395 -0.1381 0.239 Uiso 1 1 calc R
H84C H 0.2087 0.0133 -0.1740 0.239 Uiso 1 1 calc R
C85 C 0.7840(9) 0.2008(7) 0.1156(5) 0.076(3) Uani 1 1 d DU
H85A H 0.7620 0.1450 0.1194 0.091 Uiso 1 1 calc R
H85B H 0.8506 0.2066 0.1016 0.091 Uiso 1 1 calc R
C86 C 0.8105(9) 0.2672(8) 0.1744(5) 0.106(4) Uani 1 1 d D
H86A H 0.7430 0.2621 0.1876 0.127 Uiso 1 1 calc R
H86B H 0.8333 0.3227 0.1703 0.127 Uiso 1 1 calc R
C87 C 0.8981(9) 0.2663(10) 0.2216(7) 0.148(7) Uani 1 1 d D
H87A H 0.9663 0.2733 0.2090 0.177 Uiso 1 1 calc R
H87B H 0.9093 0.3158 0.2547 0.177 Uiso 1 1 calc R
C88 C 0.8775(11) 0.1903(10) 0.2402(7) 0.156(6) Uani 1 1 d D
H88A H 0.9391 0.2019 0.2708 0.188 Uiso 1 1 calc R
H88B H 0.8806 0.1433 0.2089 0.188 Uiso 1 1 calc R
C89 C 0.7729(13) 0.1574(14) 0.2604(10) 0.190(8) Uani 1 1 d D
H89A H 0.7078 0.1369 0.2302 0.228 Uiso 1 1 calc R
H89B H 0.7766 0.1128 0.2758 0.228 Uiso 1 1 calc R
C90 C 0.7772(19) 0.2385(17) 0.3061(9) 0.272(16) Uani 1 1 d D
H90A H 0.8185 0.2423 0.3416 0.408 Uiso 1 1 calc R
H90B H 0.7041 0.2377 0.3094 0.408 Uiso 1 1 calc R
H90C H 0.8116 0.2867 0.2961 0.408 Uiso 1 1 calc R
C91 C 1.0701(8) 0.7636(6) 0.2686(4) 0.067(3) Uani 1 1 d D
H91A H 1.0502 0.7779 0.2352 0.080 Uiso 1 1 calc R
H91B H 1.0578 0.8045 0.3006 0.080 Uiso 1 1 calc R
C92 C 1.1913(9) 0.7724(8) 0.2786(5) 0.114(5) Uani 1 1 d D
H92A H 1.1987 0.7164 0.2731 0.136 Uiso 1 1 calc R
H92B H 1.2212 0.7924 0.2501 0.136 Uiso 1 1 calc R
C93 C 1.2573(10) 0.8299(11) 0.3348(5) 0.147(6) Uani 1 1 d DU
H93A H 1.2305 0.8073 0.3630 0.176 Uiso 1 1 calc R
H93B H 1.2449 0.8845 0.3415 0.176 Uiso 1 1 calc R
C94 C 1.3787(9) 0.8447(8) 0.3444(5) 0.111(4) Uani 1 1 d DU
H94A H 1.4119 0.8811 0.3244 0.133 Uiso 1 1 calc R
H94B H 1.3941 0.7913 0.3315 0.133 Uiso 1 1 calc R
C95 C 1.4214(15) 0.8879(14) 0.4084(5) 0.194(7) Uani 1 1 d DU
H95A H 1.4006 0.9388 0.4223 0.233 Uiso 1 1 calc R
H95B H 1.3955 0.8497 0.4286 0.233 Uiso 1 1 calc R
C96 C 1.5416(15) 0.909(2) 0.4134(12) 0.342(19) Uani 1 1 d DU
H96A H 1.5578 0.8595 0.3917 0.512 Uiso 1 1 calc R
H96B H 1.5778 0.9258 0.4525 0.512 Uiso 1 1 calc R
H96C H 1.5668 0.9543 0.3992 0.512 Uiso 1 1 calc R
C97 C 0.8755(7) 0.6747(5) 0.2474(3) 0.054(3) Uani 1 1 d D
H97A H 0.8677 0.6981 0.2172 0.065 Uiso 1 1 calc R
H97B H 0.8636 0.7132 0.2808 0.065 Uiso 1 1 calc R
C98 C 0.7846(7) 0.5882(5) 0.2298(4) 0.063(3) Uani 1 1 d D
H98A H 0.7197 0.5924 0.2086 0.075 Uiso 1 1 calc R
H98B H 0.8080 0.5458 0.2042 0.075 Uiso 1 1 calc R
C99 C 0.7523(8) 0.5556(6) 0.2770(4) 0.080(3) Uani 1 1 d D
H99A H 0.8173 0.5536 0.2996 0.096 Uiso 1 1 calc R
H99B H 0.7242 0.5957 0.3015 0.096 Uiso 1 1 calc R
C100 C 0.6669(8) 0.4682(6) 0.2563(4) 0.079(3) Uani 1 1 d D
H10A H 0.6928 0.4289 0.2297 0.095 Uiso 1 1 calc R
H10B H 0.6001 0.4712 0.2360 0.095 Uiso 1 1 calc R
C101 C 0.6404(10) 0.4328(7) 0.3030(5) 0.094(4) Uani 1 1 d D
H10C H 0.7063 0.4270 0.3221 0.113 Uiso 1 1 calc R
H10D H 0.6178 0.4733 0.3306 0.113 Uiso 1 1 calc R
C102 C 0.5531(11) 0.3492(8) 0.2824(5) 0.117(5) Uani 1 1 d .
H10E H 0.4834 0.3570 0.2727 0.176 Uiso 1 1 calc R
H10F H 0.5525 0.3243 0.3117 0.176 Uiso 1 1 calc R
H10G H 0.5669 0.3123 0.2495 0.176 Uiso 1 1 calc R
C103 C 0.5595(8) 0.4164(5) -0.2009(4) 0.064(3) Uani 1 1 d D
H10H H 0.6042 0.4720 -0.1746 0.077 Uiso 1 1 calc R
H10I H 0.4916 0.4221 -0.2179 0.077 Uiso 1 1 calc R
C104 C 0.6195(10) 0.3881(7) -0.2475(4) 0.093(4) Uani 1 1 d D
H10J H 0.6919 0.3905 -0.2300 0.112 Uiso 1 1 calc R
H10K H 0.5802 0.3294 -0.2706 0.112 Uiso 1 1 calc R
C105 C 0.6309(16) 0.4420(8) -0.2858(6) 0.176(8) Uani 1 1 d DU
H10L H 0.5747 0.4696 -0.2833 0.212 Uiso 1 1 calc R
H10M H 0.7011 0.4864 -0.2709 0.212 Uiso 1 1 calc R
C106 C 0.623(2) 0.3964(12) -0.3475(7) 0.279(16) Uani 1 1 d DU
H10N H 0.5495 0.3564 -0.3629 0.335 Uiso 1 1 calc R
H10O H 0.6727 0.3631 -0.3492 0.335 Uiso 1 1 calc R
C107 C 0.6456(19) 0.446(2) -0.3877(12) 0.293(18) Uani 1 1 d DU
H10P H 0.6973 0.5026 -0.3673 0.352 Uiso 1 1 calc R
H10Q H 0.6757 0.4170 -0.4176 0.352 Uiso 1 1 calc R
C108 C 0.537(2) 0.4525(16) -0.4121(12) 0.262(14) Uani 1 1 d D
H10R H 0.4952 0.3998 -0.4416 0.394 Uiso 1 1 calc R
H10S H 0.5487 0.4978 -0.4275 0.394 Uiso 1 1 calc R
H10T H 0.4973 0.4638 -0.3827 0.394 Uiso 1 1 calc R
C109 C 0.4750(7) 0.3928(5) -0.1213(4) 0.061(3) Uani 1 1 d D
H10U H 0.5225 0.4489 -0.0971 0.074 Uiso 1 1 calc R
H10V H 0.4088 0.3994 -0.1394 0.074 Uiso 1 1 calc R
C110 C 0.4451(8) 0.3387(6) -0.0844(4) 0.066(3) Uani 1 1 d D
H11A H 0.5109 0.3413 -0.0599 0.080 Uiso 1 1 calc R
H11B H 0.4083 0.2799 -0.1081 0.080 Uiso 1 1 calc R
C111 C 0.3699(10) 0.3720(7) -0.0486(5) 0.101(4) Uani 1 1 d D
H11C H 0.4093 0.4290 -0.0225 0.121 Uiso 1 1 calc R
H11D H 0.3079 0.3748 -0.0730 0.121 Uiso 1 1 calc R
C112 C 0.3301(12) 0.3153(8) -0.0161(6) 0.131(5) Uani 1 1 d D
H11E H 0.3925 0.3153 0.0096 0.157 Uiso 1 1 calc R
H11F H 0.2957 0.2577 -0.0424 0.157 Uiso 1 1 calc R
C113 C 0.2485(12) 0.3410(9) 0.0182(6) 0.137(6) Uani 1 1 d D
H11G H 0.2415 0.3096 0.0444 0.164 Uiso 1 1 calc R
H11H H 0.2810 0.4007 0.0410 0.164 Uiso 1 1 calc R
C114 C 0.1338(13) 0.3289(8) -0.0124(6) 0.114(5) Uani 1 1 d D
H11I H 0.1378 0.3511 -0.0429 0.171 Uiso 1 1 calc R
H11J H 0.0980 0.3586 0.0137 0.171 Uiso 1 1 calc R
H11K H 0.0929 0.2695 -0.0272 0.171 Uiso 1 1 calc R
C115 C 0.1326(11) 0.1626(9) 0.1892(7) 0.078(3) Uani 1 1 d .
H115 H 0.1175 0.1121 0.1971 0.094 Uiso 1 1 calc R
C116 C 0.0893(12) 0.1603(12) 0.1372(8) 0.107(5) Uani 1 1 d .
H116 H 0.0422 0.1095 0.1107 0.129 Uiso 1 1 calc R
C117 C 0.1136(13) 0.2304(17) 0.1234(5) 0.107(5) Uani 1 1 d .
H117 H 0.0868 0.2284 0.0869 0.129 Uiso 1 1 calc R
C118 C 0.1812(12) 0.3085(10) 0.1654(9) 0.083(4) Uani 1 1 d .
H118 H 0.1972 0.3584 0.1569 0.100 Uiso 1 1 calc R
C119 C 0.2217(9) 0.3096(8) 0.2174(6) 0.073(3) Uani 1 1 d .
H119 H 0.2666 0.3605 0.2447 0.088 Uiso 1 1 calc R
C120 C 0.1974(9) 0.2356(10) 0.2308(5) 0.062(3) Uani 1 1 d .
C121 C 0.2413(10) 0.2319(9) 0.2878(5) 0.106(4) Uani 1 1 d .
H12A H 0.1822 0.2192 0.3062 0.159 Uiso 1 1 calc R
H12B H 0.2938 0.2858 0.3106 0.159 Uiso 1 1 calc R
H12C H 0.2759 0.1884 0.2828 0.159 Uiso 1 1 calc R
C122 C 0.534(2) 0.3339(9) 0.4313(5) 0.203(11) Uani 1 1 d GD
H122 H 0.5643 0.3853 0.4262 0.244 Uiso 1 1 calc R
C123 C 0.4231(19) 0.3077(16) 0.4319(6) 0.31(3) Uani 1 1 d GD
H123 H 0.3801 0.3416 0.4272 0.372 Uiso 1 1 calc R
C124 C 0.3771(15) 0.2309(19) 0.4394(6) 0.30(3) Uani 1 1 d GD
H124 H 0.3032 0.2133 0.4398 0.361 Uiso 1 1 calc R
C125 C 0.441(3) 0.1802(10) 0.4464(6) 0.42(4) Uani 1 1 d GD
H125 H 0.4106 0.1288 0.4514 0.501 Uiso 1 1 calc R
C126 C 0.552(3) 0.2064(14) 0.4458(6) 0.250(19) Uani 1 1 d GD
H126 H 0.5949 0.1725 0.4504 0.300 Uiso 1 1 calc R
C127 C 0.5979(13) 0.2833(17) 0.4382(6) 0.171(9) Uani 1 1 d GD
C128 C 0.7137(18) 0.3233(19) 0.4356(10) 0.304(18) Uani 1 1 d D
H12D H 0.7630 0.3271 0.4687 0.456 Uiso 1 1 calc R
H12E H 0.7224 0.3792 0.4340 0.456 Uiso 1 1 calc R
H12F H 0.7298 0.2891 0.4023 0.456 Uiso 1 1 calc R
C129 C 0.9934(7) 0.6730(6) 0.2604(4) 0.045(2) Uani 1 1 d .
N1 N 1.0339(7) 0.6869(6) 0.4631(4) 0.057(2) Uani 1 1 d .
N2 N 0.2216(7) 0.1337(5) -0.3188(3) 0.0416(19) Uani 1 1 d .
N3 N 0.3562(7) 0.0829(5) 0.1367(4) 0.048(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C2 C1 N1 110.0(10) . .
C2 C1 C12 122.3(10) . .
N1 C1 C12 127.7(11) . .
C9 C2 C1 119.0(11) . .
C9 C2 C3 134.7(11) . .
C1 C2 C3 106.3(9) . .
C8 C3 C4 119.6(12) . .
C8 C3 C2 133.9(12) . .
C4 C3 C2 106.5(10) . .
C5 C4 N1 129.8(12) . .
C5 C4 C3 120.5(11) . .
N1 C4 C3 109.6(11) . .
C6 C5 C4 117.5(11) . .
C6 C5 H5 121.3 . .
C4 C5 H5 121.3 . .
C7 C6 C5 123.3(12) . .
C7 C6 H6 118.4 . .
C5 C6 H6 118.3 . .
C6 C7 C8 119.5(11) . .
C6 C7 H7 120.2 . .
C8 C7 H7 120.2 . .
C7 C8 C3 119.6(10) . .
C7 C8 H8 120.2 . .
C3 C8 H8 120.2 . .
C2 C9 C10 120.5(9) . .
C2 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C9 C10 C11 118.9(10) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.5 . .
C12 C11 C10 123.3(10) . .
C12 C11 H11 118.3 . .
C10 C11 H11 118.3 . .
C11 C12 C1 115.8(9) . .
C11 C12 H12 122.1 . .
C1 C12 H12 122.1 . .
C14 C13 C18 121.0(8) . .
C14 C13 N1 119.2(11) . .
C18 C13 N1 119.7(10) . .
C13 C14 C15 119.8(9) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C16 C15 C14 119.1(8) . .
C16 C15 C129 111.3(8) . .
C14 C15 C129 129.6(10) . .
C15 C16 C17 120.3(8) . .
C15 C16 C20 108.5(9) . .
C17 C16 C20 131.2(11) . .
C18 C17 C16 120.0(9) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C13 119.8(8) . .
C17 C18 H18 120.1 . .
C13 C18 H18 120.1 . .
C20 C19 C25 119.5(8) . .
C20 C19 H19 120.3 . .
C25 C19 H19 120.3 . .
C19 C20 C21 118.7(7) . .
C19 C20 C16 133.6(9) . .
C21 C20 C16 107.7(8) . .
C23 C21 C20 121.0(7) . .
C23 C21 C129 128.7(9) . .
C20 C21 C129 110.2(7) . .
C21 C23 C24 120.9(7) . .
C21 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C23 C24 C25 117.6(7) . .
C23 C24 C26 123.8(8) . .
C25 C24 C26 118.6(8) . .
C19 C25 C24 122.2(7) . .
C19 C25 H25 118.9 . .
C24 C25 H25 118.9 . .
C27 C26 C28 120.4(7) . 2_765
C27 C26 C24 120.1(7) . .
C28 C26 C24 119.4(7) 2_765 .
C26 C27 C28 120.7(7) . .
C26 C27 C54 119.5(8) . .
C28 C27 C54 119.7(7) . .
C27 C28 C26 118.7(7) . 2_765
C27 C28 C29 120.7(7) . .
C26 C28 C29 120.3(7) 2_765 .
C34 C29 C30 118.5(7) . .
C34 C29 C28 120.8(8) . .
C30 C29 C28 120.7(8) . .
C29 C30 C31 122.3(7) . .
C29 C30 H30 118.9 . .
C31 C30 H30 118.9 . .
C32 C31 C30 118.5(8) . .
C32 C31 H31 120.8 . .
C30 C31 H31 120.8 . .
C31 C32 C33 120.7(8) . .
C31 C32 C35 133.5(8) . .
C33 C32 C35 105.8(8) . .
C34 C33 C32 119.7(8) . .
C34 C33 C37 127.3(9) . .
C32 C33 C37 113.0(7) . .
C29 C34 C33 120.3(8) . .
C29 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C41 C35 C36 119.4(8) . .
C41 C35 C32 131.4(9) . .
C36 C35 C32 109.2(7) . .
C38 C36 C35 121.4(8) . .
C38 C36 C37 127.2(9) . .
C35 C36 C37 111.4(8) . .
C33 C37 C36 100.5(7) . .
C33 C37 C103 113.7(7) . .
C36 C37 C103 112.1(7) . .
C33 C37 C109 109.8(7) . .
C36 C37 C109 111.9(7) . .
C103 C37 C109 108.9(7) . .
C36 C38 C39 119.5(8) . .
C36 C38 H38 120.3 . .
C39 C38 H38 120.3 . .
C40 C39 C38 119.5(8) . .
C40 C39 N2 121.1(9) . .
C38 C39 N2 119.3(9) . .
C39 C40 C41 120.6(8) . .
C39 C40 H40 119.7 . .
C41 C40 H40 119.7 . .
C35 C41 C40 119.6(8) . .
C35 C41 H41 120.2 . .
C40 C41 H41 120.2 . .
C47 C42 C43 118.5(10) . .
C47 C42 H42 120.8 . .
C43 C42 H42 120.8 . .
C44 C43 C42 121.8(11) . .
C44 C43 H43 119.1 . .
C42 C43 H43 119.1 . .
C43 C44 C45 121.7(10) . .
C43 C44 H44 119.2 . .
C45 C44 H44 119.2 . .
C44 C45 C46 117.1(10) . .
C44 C45 H45 121.5 . .
C46 C45 H45 121.5 . .
C47 C46 C45 119.8(11) . .
C47 C46 C53 107.3(9) . .
C45 C46 C53 132.9(12) . .
C42 C47 C46 121.2(11) . .
C42 C47 N2 130.2(10) . .
C46 C47 N2 108.6(9) . .
N2 C48 C53 111.0(9) . .
N2 C48 C49 128.8(10) . .
C53 C48 C49 120.1(10) . .
C50 C49 C48 118.5(9) . .
C50 C49 H49 120.7 . .
C48 C49 H49 120.7 . .
C49 C50 C51 119.5(10) . .
C49 C50 H50 120.3 . .
C51 C50 H50 120.3 . .
C52 C51 C50 123.3(10) . .
C52 C51 H51 118.3 . .
C50 C51 H51 118.3 . .
C51 C52 C53 117.8(10) . .
C51 C52 H52 121.1 . .
C53 C52 H52 121.1 . .
C52 C53 C48 120.6(10) . .
C52 C53 C46 133.3(11) . .
C48 C53 C46 106.0(9) . .
C55 C54 C59 117.5(7) . .
C55 C54 C27 119.5(8) . .
C59 C54 C27 123.1(8) . .
C54 C55 C56 121.8(7) . .
C54 C55 H55 119.1 . .
C56 C55 H55 119.1 . .
C57 C56 C55 119.8(8) . .
C57 C56 H56 120.1 . .
C55 C56 H56 120.1 . .
C56 C57 C58 119.2(8) . .
C56 C57 C62 131.6(9) . .
C58 C57 C62 109.2(8) . .
C59 C58 C57 119.7(8) . .
C59 C58 C60 128.9(8) . .
C57 C58 C60 111.4(7) . .
C54 C59 C58 122.1(7) . .
C54 C59 H59 119.0 . .
C58 C59 H59 119.0 . .
C79 C60 C58 111.7(8) . .
C79 C60 C85 110.4(10) . .
C58 C60 C85 111.5(8) . .
C79 C60 C61 112.1(8) . .
C58 C60 C61 99.4(7) . .
C85 C60 C61 111.4(8) . .
C66 C61 C62 121.4(8) . .
C66 C61 C60 127.6(9) . .
C62 C61 C60 110.9(8) . .
C61 C62 C63 119.3(8) . .
C61 C62 C57 109.1(8) . .
C63 C62 C57 131.6(9) . .
C64 C63 C62 118.3(8) . .
C64 C63 H63 120.9 . .
C62 C63 H63 120.9 . .
C65 C64 C63 121.7(8) . .
C65 C64 H64 119.2 . .
C63 C64 H64 119.2 . .
C64 C65 C66 119.9(8) . .
C64 C65 N3 120.8(9) . .
C66 C65 N3 119.3(9) . .
C61 C66 C65 119.4(8) . .
C61 C66 H66 120.3 . .
C65 C66 H66 120.3 . .
C72 C67 N3 128.3(10) . .
C72 C67 C68 121.8(11) . .
N3 C67 C68 109.8(10) . .
C69 C68 C67 118.3(13) . .
C69 C68 C73 136.3(13) . .
C67 C68 C73 105.2(10) . .
C70 C69 C68 121.6(12) . .
C70 C69 H69 119.2 . .
C68 C69 H69 119.2 . .
C69 C70 C71 118.0(12) . .
C69 C70 H70 121.0 . .
C71 C70 H70 121.0 . .
C72 C71 C70 122.8(12) . .
C72 C71 H71 118.6 . .
C70 C71 H71 118.6 . .
C67 C72 C71 117.4(10) . .
C67 C72 H72 121.3 . .
C71 C72 H72 121.3 . .
C74 C73 C78 116.7(12) . .
C74 C73 C68 135.2(13) . .
C78 C73 C68 108.0(9) . .
C75 C74 C73 122.5(11) . .
C75 C74 H74 118.7 . .
C73 C74 H74 118.7 . .
C74 C75 C76 119.6(11) . .
C74 C75 H75 120.2 . .
C76 C75 H75 120.2 . .
C77 C76 C75 119.7(10) . .
C77 C76 H76 120.2 . .
C75 C76 H76 120.2 . .
C76 C77 C78 118.2(10) . .
C76 C77 H77 120.9 . .
C78 C77 H77 120.9 . .
C77 C78 N3 128.9(10) . .
C77 C78 C73 123.2(10) . .
N3 C78 C73 107.8(10) . .
C60 C79 C80 118.0(9) . .
C60 C79 H79A 107.8 . .
C80 C79 H79A 107.8 . .
C60 C79 H79B 107.8 . .
C80 C79 H79B 107.8 . .
H79A C79 H79B 107.2 . .
C79 C80 C81 118.1(9) . .
C79 C80 H80A 107.8 . .
C81 C80 H80A 107.8 . .
C79 C80 H80B 107.8 . .
C81 C80 H80B 107.8 . .
H80A C80 H80B 107.1 . .
C82 C81 C80 115.5(11) . .
C82 C81 H81A 108.4 . .
C80 C81 H81A 108.4 . .
C82 C81 H81B 108.4 . .
C80 C81 H81B 108.4 . .
H81A C81 H81B 107.5 . .
C81 C82 C83 112.7(9) . .
C81 C82 H82A 109.0 . .
C83 C82 H82A 109.0 . .
C81 C82 H82B 109.0 . .
C83 C82 H82B 109.0 . .
H82A C82 H82B 107.8 . .
C82 C83 C84 114.7(11) . .
C82 C83 H83A 108.6 . .
C84 C83 H83A 108.6 . .
C82 C83 H83B 108.6 . .
C84 C83 H83B 108.6 . .
H83A C83 H83B 107.6 . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C86 C85 C60 116.5(8) . .
C86 C85 H85A 108.2 . .
C60 C85 H85A 108.2 . .
C86 C85 H85B 108.2 . .
C60 C85 H85B 108.2 . .
H85A C85 H85B 107.3 . .
C85 C86 C87 119.0(11) . .
C85 C86 H86A 107.6 . .
C87 C86 H86A 107.6 . .
C85 C86 H86B 107.6 . .
C87 C86 H86B 107.6 . .
H86A C86 H86B 107.0 . .
C88 C87 C86 118.5(11) . .
C88 C87 H87A 107.7 . .
C86 C87 H87A 107.7 . .
C88 C87 H87B 107.7 . .
C86 C87 H87B 107.7 . .
H87A C87 H87B 107.1 . .
C87 C88 C89 122.1(14) . .
C87 C88 H88A 106.8 . .
C89 C88 H88A 106.8 . .
C87 C88 H88B 106.8 . .
C89 C88 H88B 106.8 . .
H88A C88 H88B 106.7 . .
C90 C89 C88 100.0(17) . .
C90 C89 H89A 111.8 . .
C88 C89 H89A 111.8 . .
C90 C89 H89B 111.8 . .
C88 C89 H89B 111.8 . .
H89A C89 H89B 109.5 . .
C89 C90 H90A 109.5 . .
C89 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C89 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C92 C91 C129 114.2(8) . .
C92 C91 H91A 108.7 . .
C129 C91 H91A 108.7 . .
C92 C91 H91B 108.7 . .
C129 C91 H91B 108.7 . .
H91A C91 H91B 107.6 . .
C93 C92 C91 115.4(10) . .
C93 C92 H92A 108.4 . .
C91 C92 H92A 108.4 . .
C93 C92 H92B 108.4 . .
C91 C92 H92B 108.4 . .
H92A C92 H92B 107.5 . .
C92 C93 C94 116.5(10) . .
C92 C93 H93A 108.2 . .
C94 C93 H93A 108.2 . .
C92 C93 H93B 108.2 . .
C94 C93 H93B 108.2 . .
H93A C93 H93B 107.3 . .
C93 C94 C95 104.8(11) . .
C93 C94 H94A 110.8 . .
C95 C94 H94A 110.9 . .
C93 C94 H94B 110.8 . .
C95 C94 H94B 110.7 . .
H94A C94 H94B 108.9 . .
C96 C95 C94 101.3(14) . .
C96 C95 H95A 111.3 . .
C94 C95 H95A 111.4 . .
C96 C95 H95B 111.7 . .
C94 C95 H95B 111.6 . .
H95A C95 H95B 109.3 . .
C95 C96 H96A 109.3 . .
C95 C96 H96B 109.4 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.7 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C129 C97 C98 116.1(7) . .
C129 C97 H97A 108.3 . .
C98 C97 H97A 108.3 . .
C129 C97 H97B 108.3 . .
C98 C97 H97B 108.3 . .
H97A C97 H97B 107.4 . .
C99 C98 C97 117.4(7) . .
C99 C98 H98A 108.0 . .
C97 C98 H98A 108.0 . .
C99 C98 H98B 108.0 . .
C97 C98 H98B 108.0 . .
H98A C98 H98B 107.2 . .
C100 C99 C98 114.3(8) . .
C100 C99 H99A 108.7 . .
C98 C99 H99A 108.7 . .
C100 C99 H99B 108.7 . .
C98 C99 H99B 108.7 . .
H99A C99 H99B 107.6 . .
C99 C100 C101 114.4(8) . .
C99 C100 H10A 108.7 . .
C101 C100 H10A 108.7 . .
C99 C100 H10B 108.7 . .
C101 C100 H10B 108.7 . .
H10A C100 H10B 107.6 . .
C102 C101 C100 113.8(9) . .
C102 C101 H10C 108.8 . .
C100 C101 H10C 108.8 . .
C102 C101 H10D 108.8 . .
C100 C101 H10D 108.8 . .
H10C C101 H10D 107.7 . .
C101 C102 H10E 109.5 . .
C101 C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
C101 C102 H10G 109.5 . .
H10E C102 H10G 109.5 . .
H10F C102 H10G 109.5 . .
C37 C103 C104 113.9(7) . .
C37 C103 H10H 108.8 . .
C104 C103 H10H 108.8 . .
C37 C103 H10I 108.8 . .
C104 C103 H10I 108.8 . .
H10H C103 H10I 107.7 . .
C105 C104 C103 113.6(11) . .
C105 C104 H10J 108.8 . .
C103 C104 H10J 108.8 . .
C105 C104 H10K 108.8 . .
C103 C104 H10K 108.8 . .
H10J C104 H10K 107.7 . .
C106 C105 C104 116.8(11) . .
C106 C105 H10L 108.1 . .
C104 C105 H10L 108.1 . .
C106 C105 H10M 108.1 . .
C104 C105 H10M 108.1 . .
H10L C105 H10M 107.3 . .
C105 C106 C107 120.5(18) . .
C105 C106 H10N 107.2 . .
C107 C106 H10N 107.2 . .
C105 C106 H10O 107.2 . .
C107 C106 H10O 107.2 . .
H10N C106 H10O 106.8 . .
C108 C107 C106 106(2) . .
C108 C107 H10P 110.6 . .
C106 C107 H10P 110.6 . .
C108 C107 H10Q 110.5 . .
C106 C107 H10Q 110.5 . .
H10P C107 H10Q 108.7 . .
C107 C108 H10R 109.5 . .
C107 C108 H10S 109.5 . .
H10R C108 H10S 109.5 . .
C107 C108 H10T 109.4 . .
H10R C108 H10T 109.5 . .
H10S C108 H10T 109.5 . .
C110 C109 C37 114.5(7) . .
C110 C109 H10U 108.6 . .
C37 C109 H10U 108.6 . .
C110 C109 H10V 108.6 . .
C37 C109 H10V 108.6 . .
H10U C109 H10V 107.6 . .
C109 C110 C111 109.1(8) . .
C109 C110 H11A 109.9 . .
C111 C110 H11A 109.9 . .
C109 C110 H11B 109.9 . .
C111 C110 H11B 109.9 . .
H11A C110 H11B 108.3 . .
C112 C111 C110 110.6(9) . .
C112 C111 H11C 109.5 . .
C110 C111 H11C 109.5 . .
C112 C111 H11D 109.5 . .
C110 C111 H11D 109.5 . .
H11C C111 H11D 108.1 . .
C111 C112 C113 114.1(10) . .
C111 C112 H11E 108.7 . .
C113 C112 H11E 108.7 . .
C111 C112 H11F 108.7 . .
C113 C112 H11F 108.7 . .
H11E C112 H11F 107.6 . .
C114 C113 C112 119.5(12) . .
C114 C113 H11G 107.4 . .
C112 C113 H11G 107.4 . .
C114 C113 H11H 107.4 . .
C112 C113 H11H 107.4 . .
H11G C113 H11H 107.0 . .
C113 C114 H11I 109.5 . .
C113 C114 H11J 109.5 . .
H11I C114 H11J 109.5 . .
C113 C114 H11K 109.5 . .
H11I C114 H11K 109.5 . .
H11J C114 H11K 109.5 . .
C116 C115 C120 122.8(12) . .
C116 C115 H115 118.6 . .
C120 C115 H115 118.6 . .
C117 C116 C115 120.4(15) . .
C117 C116 H116 119.8 . .
C115 C116 H116 119.8 . .
C116 C117 C118 118.9(14) . .
C116 C117 H117 120.6 . .
C118 C117 H117 120.6 . .
C119 C118 C117 119.7(12) . .
C119 C118 H118 120.2 . .
C117 C118 H118 120.2 . .
C118 C119 C120 120.7(10) . .
C118 C119 H119 119.6 . .
C120 C119 H119 119.6 . .
C115 C120 C119 117.4(11) . .
C115 C120 C121 119.0(14) . .
C119 C120 C121 123.6(13) . .
C120 C121 H12A 109.5 . .
C120 C121 H12B 109.5 . .
H12A C121 H12B 109.5 . .
C120 C121 H12C 109.5 . .
H12A C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
C123 C122 C127 120.0 . .
C123 C122 H122 120.1 . .
C127 C122 H122 119.9 . .
C122 C123 C124 120.0 . .
C122 C123 H123 120.0 . .
C124 C123 H123 120.0 . .
C125 C124 C123 120.0 . .
C125 C124 H124 120.0 . .
C123 C124 H124 120.0 . .
C126 C125 C124 120.0 . .
C126 C125 H125 120.0 . .
C124 C125 H125 120.0 . .
C125 C126 C127 120.0 . .
C125 C126 H126 120.0 . .
C127 C126 H126 120.0 . .
C126 C127 C122 120.0 . .
C126 C127 C128 129(2) . .
C122 C127 C128 111(2) . .
C127 C128 H12D 109.5 . .
C127 C128 H12E 109.4 . .
H12D C128 H12E 109.5 . .
C127 C128 H12F 109.5 . .
H12D C128 H12F 109.5 . .
H12E C128 H12F 109.5 . .
C15 C129 C21 102.2(7) . .
C15 C129 C97 111.0(7) . .
C21 C129 C97 111.1(7) . .
C15 C129 C91 113.9(7) . .
C21 C129 C91 111.7(7) . .
C97 C129 C91 106.9(7) . .
C4 N1 C1 107.6(8) . .
C4 N1 C13 127.0(10) . .
C1 N1 C13 125.0(10) . .
C48 N2 C47 107.1(7) . .
C48 N2 C39 126.2(8) . .
C47 N2 C39 126.4(9) . .
C67 N3 C78 109.0(8) . .
C67 N3 C65 124.3(9) . .
C78 N3 C65 125.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.385(12) .
C1 N1 1.398(12) .
C1 C12 1.410(14) .
C2 C9 1.377(14) .
C2 C3 1.465(14) .
C3 C8 1.393(14) .
C3 C4 1.394(13) .
C4 C5 1.376(15) .
C4 N1 1.389(13) .
C5 C6 1.371(15) .
C5 H5 0.9300 .
C6 C7 1.356(16) .
C6 H6 0.9300 .
C7 C8 1.360(15) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.381(14) .
C9 H9 0.9300 .
C10 C11 1.384(13) .
C10 H10 0.9300 .
C11 C12 1.371(14) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.358(12) .
C13 C18 1.401(12) .
C13 N1 1.428(11) .
C14 C15 1.398(11) .
C14 H14 0.9300 .
C15 C16 1.392(12) .
C15 C129 1.494(12) .
C16 C17 1.397(12) .
C16 C20 1.467(11) .
C17 C18 1.356(11) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.372(11) .
C19 C25 1.375(10) .
C19 H19 0.9300 .
C20 C21 1.415(11) .
C21 C23 1.348(10) .
C21 C129 1.513(12) .
C23 C24 1.390(10) .
C23 H23 0.9300 .
C24 C25 1.390(10) .
C24 C26 1.493(10) .
C25 H25 0.9300 .
C26 C27 1.389(10) .
C26 C28 1.413(10) 2_765
C27 C28 1.412(10) .
C27 C54 1.496(10) .
C28 C26 1.413(10) 2_765
C28 C29 1.480(11) .
C29 C34 1.378(10) .
C29 C30 1.380(11) .
C30 C31 1.405(11) .
C30 H30 0.9300 .
C31 C32 1.359(11) .
C31 H31 0.9300 .
C32 C33 1.401(11) .
C32 C35 1.478(12) .
C33 C34 1.400(11) .
C33 C37 1.504(11) .
C34 H34 0.9300 .
C35 C41 1.369(11) .
C35 C36 1.387(11) .
C36 C38 1.366(11) .
C36 C37 1.511(12) .
C37 C103 1.518(12) .
C37 C109 1.557(12) .
C38 C39 1.396(11) .
C38 H38 0.9300 .
C39 C40 1.369(11) .
C39 N2 1.417(11) .
C40 C41 1.404(11) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 C47 1.367(12) .
C42 C43 1.372(13) .
C42 H42 0.9300 .
C43 C44 1.364(15) .
C43 H43 0.9300 .
C44 C45 1.380(14) .
C44 H44 0.9300 .
C45 C46 1.418(14) .
C45 H45 0.9300 .
C46 C47 1.399(12) .
C46 C53 1.427(13) .
C47 N2 1.401(11) .
C48 N2 1.365(10) .
C48 C53 1.389(12) .
C48 C49 1.403(13) .
C49 C50 1.367(13) .
C49 H49 0.9300 .
C50 C51 1.377(15) .
C50 H50 0.9300 .
C51 C52 1.355(14) .
C51 H51 0.9300 .
C52 C53 1.376(13) .
C52 H52 0.9300 .
C54 C55 1.363(10) .
C54 C59 1.379(10) .
C55 C56 1.400(11) .
C55 H55 0.9300 .
C56 C57 1.370(11) .
C56 H56 0.9300 .
C57 C58 1.386(11) .
C57 C62 1.449(11) .
C58 C59 1.381(11) .
C58 C60 1.529(12) .
C59 H59 0.9300 .
C60 C79 1.487(15) .
C60 C85 1.534(14) .
C60 C61 1.558(13) .
C61 C66 1.371(11) .
C61 C62 1.377(11) .
C62 C63 1.408(11) .
C63 C64 1.386(11) .
C63 H63 0.9300 .
C64 C65 1.363(11) .
C64 H64 0.9300 .
C65 C66 1.388(12) .
C65 N3 1.433(11) .
C66 H66 0.9300 .
C67 C72 1.359(12) .
C67 N3 1.374(11) .
C67 C68 1.396(12) .
C68 C69 1.383(15) .
C68 C73 1.449(15) .
C69 C70 1.352(15) .
C69 H69 0.9300 .
C70 C71 1.388(15) .
C70 H70 0.9300 .
C71 C72 1.375(14) .
C71 H71 0.9300 .
C72 H72 0.9300 .
C73 C74 1.376(15) .
C73 C78 1.392(12) .
C74 C75 1.335(15) .
C74 H74 0.9300 .
C75 C76 1.425(16) .
C75 H75 0.9300 .
C76 C77 1.368(13) .
C76 H76 0.9300 .
C77 C78 1.375(13) .
C77 H77 0.9300 .
C78 N3 1.386(11) .
C79 C80 1.519(9) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C80 C81 1.521(9) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C81 C82 1.518(9) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 C83 1.526(9) .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C83 C84 1.530(9) .
C83 H83A 0.9700 .
C83 H83B 0.9700 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C85 C86 1.521(9) .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C86 C87 1.545(9) .
C86 H86A 0.9700 .
C86 H86B 0.9700 .
C87 C88 1.497(10) .
C87 H87A 0.9700 .
C87 H87B 0.9700 .
C88 C89 1.543(10) .
C88 H88A 0.9700 .
C88 H88B 0.9700 .
C89 C90 1.520(10) .
C89 H89A 0.9700 .
C89 H89B 0.9700 .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C91 C92 1.520(9) .
C91 C129 1.563(12) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C92 C93 1.469(9) .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
C93 C94 1.504(9) .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C94 C95 1.527(10) .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C95 C96 1.486(10) .
C95 H95A 0.9700 .
C95 H95B 0.9700 .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
C97 C129 1.532(12) .
C97 C98 1.545(8) .
C97 H97A 0.9700 .
C97 H97B 0.9700 .
C98 C99 1.526(8) .
C98 H98A 0.9700 .
C98 H98B 0.9700 .
C99 C100 1.519(9) .
C99 H99A 0.9700 .
C99 H99B 0.9700 .
C100 C101 1.520(9) .
C100 H10A 0.9700 .
C100 H10B 0.9700 .
C101 C102 1.485(15) .
C101 H10C 0.9700 .
C101 H10D 0.9700 .
C102 H10E 0.9600 .
C102 H10F 0.9600 .
C102 H10G 0.9600 .
C103 C104 1.531(9) .
C103 H10H 0.9700 .
C103 H10I 0.9700 .
C104 C105 1.526(9) .
C104 H10J 0.9700 .
C104 H10K 0.9700 .
C105 C106 1.506(10) .
C105 H10L 0.9700 .
C105 H10M 0.9700 .
C106 C107 1.527(10) .
C106 H10N 0.9700 .
C106 H10O 0.9700 .
C107 C108 1.508(10) .
C107 H10P 0.9700 .
C107 H10Q 0.9700 .
C108 H10R 0.9600 .
C108 H10S 0.9600 .
C108 H10T 0.9600 .
C109 C110 1.524(8) .
C109 H10U 0.9700 .
C109 H10V 0.9700 .
C110 C111 1.525(9) .
C110 H11A 0.9700 .
C110 H11B 0.9700 .
C111 C112 1.494(9) .
C111 H11C 0.9700 .
C111 H11D 0.9700 .
C112 C113 1.528(9) .
C112 H11E 0.9700 .
C112 H11F 0.9700 .
C113 C114 1.517(10) .
C113 H11G 0.9700 .
C113 H11H 0.9700 .
C114 H11I 0.9600 .
C114 H11J 0.9600 .
C114 H11K 0.9600 .
C115 C116 1.348(17) .
C115 C120 1.361(15) .
C115 H115 0.9300 .
C116 C117 1.333(19) .
C116 H116 0.9300 .
C117 C118 1.423(18) .
C117 H117 0.9300 .
C118 C119 1.345(15) .
C118 H118 0.9300 .
C119 C120 1.391(15) .
C119 H119 0.9300 .
C120 C121 1.503(14) .
C121 H12A 0.9600 .
C121 H12B 0.9600 .
C121 H12C 0.9600 .
C122 C123 1.3900 .
C122 C127 1.3900 .
C122 H122 0.9300 .
C123 C124 1.3900 .
C123 H123 0.9300 .
C124 C125 1.3900 .
C124 H124 0.9300 .
C125 C126 1.3900 .
C125 H125 0.9300 .
C126 C127 1.3900 .
C126 H126 0.9300 .
C127 C128 1.503(11) .
C128 H12D 0.9600 .
C128 H12E 0.9600 .
C128 H12F 0.9600 .
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_4
N1 C1 C2 C9 -179.4(8) . .
C12 C1 C2 C9 2.2(14) . .
N1 C1 C2 C3 -0.8(10) . .
C12 C1 C2 C3 -179.1(8) . .
C9 C2 C3 C8 -0.5(19) . .
C1 C2 C3 C8 -178.9(10) . .
C9 C2 C3 C4 178.5(10) . .
C1 C2 C3 C4 0.1(10) . .
C8 C3 C4 C5 1.9(14) . .
C2 C3 C4 C5 -177.3(9) . .
C8 C3 C4 N1 179.8(9) . .
C2 C3 C4 N1 0.6(10) . .
N1 C4 C5 C6 -179.5(10) . .
C3 C4 C5 C6 -2.2(16) . .
C4 C5 C6 C7 0.1(19) . .
C5 C6 C7 C8 2(2) . .
C6 C7 C8 C3 -2.3(19) . .
C4 C3 C8 C7 0.4(16) . .
C2 C3 C8 C7 179.3(10) . .
C1 C2 C9 C10 -2.2(14) . .
C3 C2 C9 C10 179.6(10) . .
C2 C9 C10 C11 2.4(15) . .
C9 C10 C11 C12 -2.7(16) . .
C10 C11 C12 C1 2.7(15) . .
C2 C1 C12 C11 -2.4(14) . .
N1 C1 C12 C11 179.5(9) . .
C18 C13 C14 C15 0.1(13) . .
N1 C13 C14 C15 177.6(8) . .
C13 C14 C15 C16 -0.9(12) . .
C13 C14 C15 C129 178.8(8) . .
C14 C15 C16 C17 1.8(11) . .
C129 C15 C16 C17 -177.9(7) . .
C14 C15 C16 C20 -178.3(7) . .
C129 C15 C16 C20 2.0(9) . .
C15 C16 C17 C18 -1.9(12) . .
C20 C16 C17 C18 178.2(8) . .
C16 C17 C18 C13 1.1(13) . .
C14 C13 C18 C17 -0.2(13) . .
N1 C13 C18 C17 -177.7(8) . .
C25 C19 C20 C21 0.5(11) . .
C25 C19 C20 C16 177.8(7) . .
C15 C16 C20 C19 -177.7(8) . .
C17 C16 C20 C19 2.3(14) . .
C15 C16 C20 C21 -0.1(8) . .
C17 C16 C20 C21 179.8(8) . .
C19 C20 C21 C23 -0.7(11) . .
C16 C20 C21 C23 -178.7(6) . .
C19 C20 C21 C129 176.2(7) . .
C16 C20 C21 C129 -1.8(8) . .
C20 C21 C23 C24 0.1(10) . .
C129 C21 C23 C24 -176.2(8) . .
C21 C23 C24 C25 0.8(10) . .
C21 C23 C24 C26 177.8(7) . .
C20 C19 C25 C24 0.4(11) . .
C23 C24 C25 C19 -1.0(10) . .
C26 C24 C25 C19 -178.2(6) . .
C23 C24 C26 C27 -105.1(8) . .
C25 C24 C26 C27 71.9(9) . .
C23 C24 C26 C28 73.1(9) . 2_765
C25 C24 C26 C28 -109.9(8) . 2_765
C28 C26 C27 C28 5.2(11) 2_765 .
C24 C26 C27 C28 -176.6(7) . .
C28 C26 C27 C54 -171.3(7) 2_765 .
C24 C26 C27 C54 6.9(10) . .
C26 C27 C28 C26 -5.1(11) . 2_765
C54 C27 C28 C26 171.4(7) . 2_765
C26 C27 C28 C29 -178.4(7) . .
C54 C27 C28 C29 -1.9(10) . .
C27 C28 C29 C34 95.4(9) . .
C26 C28 C29 C34 -77.8(9) 2_765 .
C27 C28 C29 C30 -83.9(9) . .
C26 C28 C29 C30 102.9(8) 2_765 .
C34 C29 C30 C31 1.0(11) . .
C28 C29 C30 C31 -179.6(7) . .
C29 C30 C31 C32 -1.0(11) . .
C30 C31 C32 C33 0.9(11) . .
C30 C31 C32 C35 179.5(7) . .
C31 C32 C33 C34 -0.8(11) . .
C35 C32 C33 C34 -179.7(6) . .
C31 C32 C33 C37 -179.3(7) . .
C35 C32 C33 C37 1.7(8) . .
C30 C29 C34 C33 -0.8(10) . .
C28 C29 C34 C33 179.8(7) . .
C32 C33 C34 C29 0.7(11) . .
C37 C33 C34 C29 179.1(7) . .
C31 C32 C35 C41 0.0(14) . .
C33 C32 C35 C41 178.8(8) . .
C31 C32 C35 C36 -178.6(8) . .
C33 C32 C35 C36 0.2(8) . .
C41 C35 C36 C38 -1.2(11) . .
C32 C35 C36 C38 177.6(7) . .
C41 C35 C36 C37 179.2(7) . .
C32 C35 C36 C37 -2.0(9) . .
C34 C33 C37 C36 178.8(7) . .
C32 C33 C37 C36 -2.7(9) . .
C34 C33 C37 C103 59.0(11) . .
C32 C33 C37 C103 -122.6(8) . .
C34 C33 C37 C109 -63.2(10) . .
C32 C33 C37 C109 115.2(7) . .
C38 C36 C37 C33 -176.8(8) . .
C35 C36 C37 C33 2.8(8) . .
C38 C36 C37 C103 -55.8(11) . .
C35 C36 C37 C103 123.9(8) . .
C38 C36 C37 C109 66.8(10) . .
C35 C36 C37 C109 -113.6(8) . .
C35 C36 C38 C39 -0.8(11) . .
C37 C36 C38 C39 178.8(7) . .
C36 C38 C39 C40 2.5(11) . .
C36 C38 C39 N2 -174.0(7) . .
C38 C39 C40 C41 -2.2(11) . .
N2 C39 C40 C41 174.2(7) . .
C36 C35 C41 C40 1.4(11) . .
C32 C35 C41 C40 -177.0(7) . .
C39 C40 C41 C35 0.2(11) . .
C47 C42 C43 C44 1.3(16) . .
C42 C43 C44 C45 -2.6(17) . .
C43 C44 C45 C46 2.6(16) . .
C44 C45 C46 C47 -1.4(14) . .
C44 C45 C46 C53 -179.8(10) . .
C43 C42 C47 C46 -0.1(14) . .
C43 C42 C47 N2 178.6(9) . .
C45 C46 C47 C42 0.2(13) . .
C53 C46 C47 C42 179.0(8) . .
C45 C46 C47 N2 -178.8(8) . .
C53 C46 C47 N2 0.1(9) . .
N2 C48 C49 C50 179.8(9) . .
C53 C48 C49 C50 -3.5(13) . .
C48 C49 C50 C51 0.1(15) . .
C49 C50 C51 C52 3.3(17) . .
C50 C51 C52 C53 -2.9(16) . .
C51 C52 C53 C48 -0.7(13) . .
C51 C52 C53 C46 -177.8(10) . .
N2 C48 C53 C52 -178.9(8) . .
C49 C48 C53 C52 3.9(12) . .
N2 C48 C53 C46 -1.1(9) . .
C49 C48 C53 C46 -178.3(8) . .
C47 C46 C53 C52 178.0(9) . .
C45 C46 C53 C52 -3.4(17) . .
C47 C46 C53 C48 0.6(9) . .
C45 C46 C53 C48 179.2(9) . .
C26 C27 C54 C55 80.6(9) . .
C28 C27 C54 C55 -95.9(8) . .
C26 C27 C54 C59 -99.1(9) . .
C28 C27 C54 C59 84.4(9) . .
C59 C54 C55 C56 -0.2(11) . .
C27 C54 C55 C56 -179.8(7) . .
C54 C55 C56 C57 1.0(11) . .
C55 C56 C57 C58 -1.2(11) . .
C55 C56 C57 C62 -178.4(7) . .
C56 C57 C58 C59 0.7(12) . .
C62 C57 C58 C59 178.5(7) . .
C56 C57 C58 C60 179.5(7) . .
C62 C57 C58 C60 -2.7(10) . .
C55 C54 C59 C58 -0.4(11) . .
C27 C54 C59 C58 179.3(7) . .
C57 C58 C59 C54 0.1(12) . .
C60 C58 C59 C54 -178.5(8) . .
C59 C58 C60 C79 -60.1(13) . .
C57 C58 C60 C79 121.2(9) . .
C59 C58 C60 C85 64.0(12) . .
C57 C58 C60 C85 -114.7(9) . .
C59 C58 C60 C61 -178.5(8) . .
C57 C58 C60 C61 2.8(10) . .
C79 C60 C61 C66 60.3(13) . .
C58 C60 C61 C66 178.5(8) . .
C85 C60 C61 C66 -64.0(12) . .
C79 C60 C61 C62 -120.1(9) . .
C58 C60 C61 C62 -1.9(10) . .
C85 C60 C61 C62 115.6(8) . .
C66 C61 C62 C63 -1.0(12) . .
C60 C61 C62 C63 179.4(8) . .
C66 C61 C62 C57 -179.8(8) . .
C60 C61 C62 C57 0.5(9) . .
C56 C57 C62 C61 178.8(8) . .
C58 C57 C62 C61 1.3(9) . .
C56 C57 C62 C63 0.1(14) . .
C58 C57 C62 C63 -177.3(8) . .
C61 C62 C63 C64 0.6(11) . .
C57 C62 C63 C64 179.1(7) . .
C62 C63 C64 C65 -1.2(12) . .
C63 C64 C65 C66 2.2(12) . .
C63 C64 C65 N3 -178.7(8) . .
C62 C61 C66 C65 2.0(13) . .
C60 C61 C66 C65 -178.5(9) . .
C64 C65 C66 C61 -2.5(13) . .
N3 C65 C66 C61 178.4(8) . .
C72 C67 C68 C69 -3.0(13) . .
N3 C67 C68 C69 179.4(8) . .
C72 C67 C68 C73 -178.5(8) . .
N3 C67 C68 C73 3.9(9) . .
C67 C68 C69 C70 1.7(15) . .
C73 C68 C69 C70 175.4(11) . .
C68 C69 C70 C71 0.2(17) . .
C69 C70 C71 C72 -1.0(17) . .
N3 C67 C72 C71 179.4(8) . .
C68 C67 C72 C71 2.3(13) . .
C70 C71 C72 C67 -0.3(15) . .
C69 C68 C73 C74 0.4(19) . .
C67 C68 C73 C74 174.6(9) . .
C69 C68 C73 C78 -177.3(11) . .
C67 C68 C73 C78 -3.0(9) . .
C78 C73 C74 C75 0.3(14) . .
C68 C73 C74 C75 -177.2(11) . .
C73 C74 C75 C76 -2.2(17) . .
C74 C75 C76 C77 2.8(16) . .
C75 C76 C77 C78 -1.4(15) . .
C76 C77 C78 N3 177.3(9) . .
C76 C77 C78 C73 -0.6(14) . .
C74 C73 C78 C77 1.2(13) . .
C68 C73 C78 C77 179.4(9) . .
C74 C73 C78 N3 -177.1(7) . .
C68 C73 C78 N3 1.0(9) . .
C58 C60 C79 C80 -49.9(12) . .
C85 C60 C79 C80 -174.5(8) . .
C61 C60 C79 C80 60.7(12) . .
C60 C79 C80 C81 -72.2(12) . .
C79 C80 C81 C82 -168.1(9) . .
C80 C81 C82 C83 -177.7(9) . .
C81 C82 C83 C84 173.9(9) . .
C79 C60 C85 C86 -177.9(9) . .
C58 C60 C85 C86 57.3(12) . .
C61 C60 C85 C86 -52.7(11) . .
C60 C85 C86 C87 178.7(9) . .
C85 C86 C87 C88 -63.0(17) . .
C86 C87 C88 C89 -55(2) . .
C87 C88 C89 C90 -54(2) . .
C129 C91 C92 C93 -114.3(13) . .
C91 C92 C93 C94 -175.6(12) . .
C92 C93 C94 C95 -166.9(15) . .
C93 C94 C95 C96 -174.0(19) . .
C129 C97 C98 C99 80.7(10) . .
C97 C98 C99 C100 -176.9(9) . .
C98 C99 C100 C101 175.9(9) . .
C99 C100 C101 C102 177.2(11) . .
C33 C37 C103 C104 56.1(10) . .
C36 C37 C103 C104 -57.0(10) . .
C109 C37 C103 C104 178.8(8) . .
C37 C103 C104 C105 171.7(10) . .
C103 C104 C105 C106 -144.1(18) . .
C104 C105 C106 C107 -173(2) . .
C105 C106 C107 C108 -91(3) . .
C33 C37 C109 C110 -54.3(10) . .
C36 C37 C109 C110 56.3(10) . .
C103 C37 C109 C110 -179.4(7) . .
C37 C109 C110 C111 -169.1(8) . .
C109 C110 C111 C112 174.5(10) . .
C110 C111 C112 C113 -176.4(11) . .
C111 C112 C113 C114 70.9(17) . .
C120 C115 C116 C117 3.5(19) . .
C115 C116 C117 C118 -3.3(19) . .
C116 C117 C118 C119 2.0(17) . .
C117 C118 C119 C120 -0.7(15) . .
C116 C115 C120 C119 -2.2(15) . .
C116 C115 C120 C121 179.6(10) . .
C118 C119 C120 C115 0.8(14) . .
C118 C119 C120 C121 179.0(9) . .
C127 C122 C123 C124 0.0 . .
C122 C123 C124 C125 0.0 . .
C123 C124 C125 C126 0.0 . .
C124 C125 C126 C127 0.0 . .
C125 C126 C127 C122 0.0 . .
C125 C126 C127 C128 -179.3(18) . .
C123 C122 C127 C126 0.0 . .
C123 C122 C127 C128 179.4(15) . .
C16 C15 C129 C21 -3.0(9) . .
C14 C15 C129 C21 177.4(8) . .
C16 C15 C129 C97 115.6(8) . .
C14 C15 C129 C97 -64.1(11) . .
C16 C15 C129 C91 -123.6(8) . .
C14 C15 C129 C91 56.7(11) . .
C23 C21 C129 C15 179.4(7) . .
C20 C21 C129 C15 2.9(8) . .
C23 C21 C129 C97 61.0(10) . .
C20 C21 C129 C97 -115.6(7) . .
C23 C21 C129 C91 -58.4(10) . .
C20 C21 C129 C91 125.0(8) . .
C98 C97 C129 C15 -63.0(10) . .
C98 C97 C129 C21 50.0(10) . .
C98 C97 C129 C91 172.2(7) . .
C92 C91 C129 C15 60.2(11) . .
C92 C91 C129 C21 -55.0(10) . .
C92 C91 C129 C97 -176.8(8) . .
C5 C4 N1 C1 176.5(11) . .
C3 C4 N1 C1 -1.1(10) . .
C5 C4 N1 C13 3.0(17) . .
C3 C4 N1 C13 -174.6(9) . .
C2 C1 N1 C4 1.1(10) . .
C12 C1 N1 C4 179.4(9) . .
C2 C1 N1 C13 174.8(8) . .
C12 C1 N1 C13 -7.0(15) . .
C14 C13 N1 C4 121.0(10) . .
C18 C13 N1 C4 -61.5(12) . .
C14 C13 N1 C1 -51.4(12) . .
C18 C13 N1 C1 126.1(10) . .
C53 C48 N2 C47 1.2(9) . .
C49 C48 N2 C47 178.0(9) . .
C53 C48 N2 C39 175.1(8) . .
C49 C48 N2 C39 -8.0(13) . .
C42 C47 N2 C48 -179.5(9) . .
C46 C47 N2 C48 -0.7(9) . .
C42 C47 N2 C39 6.5(14) . .
C46 C47 N2 C39 -174.7(8) . .
C40 C39 N2 C48 -112.3(9) . .
C38 C39 N2 C48 64.1(11) . .
C40 C39 N2 C47 60.5(11) . .
C38 C39 N2 C47 -123.1(9) . .
C72 C67 N3 C78 179.2(8) . .
C68 C67 N3 C78 -3.5(9) . .
C72 C67 N3 C65 9.7(13) . .
C68 C67 N3 C65 -172.9(8) . .
C77 C78 N3 C67 -176.8(9) . .
C73 C78 N3 C67 1.4(9) . .
C77 C78 N3 C65 -7.5(14) . .
C73 C78 N3 C65 170.7(8) . .
C64 C65 N3 C67 74.7(10) . .
C66 C65 N3 C67 -106.1(10) . .
C64 C65 N3 C78 -92.9(10) . .
C66 C65 N3 C78 86.2(10) . .
