#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:46:17 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180482 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/51/7215111.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_7215111
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 H284 N6'
_chemical_formula_weight         3444.89
_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                111.516(2)
_cell_angle_beta                 95.702(2)
_cell_angle_gamma                104.294(2)
_cell_formula_units_Z            1
_cell_length_a                   17.370(2)
_cell_length_b                   17.5261(19)
_cell_length_c                   19.152(2)
_cell_measurement_temperature    273(2)
_cell_volume                     5138.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45537
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9850
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1862
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.448
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.551
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1164
_refine_ls_number_reflns         24501
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.599
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.1317
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_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          0.3724
_refine_ls_wR_factor_ref         0.4097
_reflns_number_gt                15909
_reflns_number_total             24501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm35618j.txt
_cod_data_source_block           mo_120106k_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215111
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
C82 C 0.0291(4) 0.2529(5) 0.6253(6) 0.131(3) Uani 1 1 d DU
H82A H -0.0042 0.2751 0.5988 0.158 Uiso 1 1 calc R
H82B H 0.0274 0.2766 0.6794 0.158 Uiso 1 1 calc R
C88 C 0.1442(5) 0.7309(4) 0.5009(5) 0.136(3) Uani 1 1 d DU
H88A H 0.1220 0.7401 0.4572 0.164 Uiso 1 1 calc R
H88B H 0.1123 0.7475 0.5395 0.164 Uiso 1 1 calc R
C89 C 0.2256(5) 0.7877(4) 0.5317(4) 0.109(2) Uani 1 1 d DU
H89A H 0.2571 0.7680 0.4935 0.131 Uiso 1 1 calc R
H89B H 0.2463 0.7782 0.5757 0.131 Uiso 1 1 calc R
C83 C -0.0038(6) 0.1518(5) 0.5909(7) 0.159(3) Uani 1 1 d DU
H83A H -0.0104 0.1269 0.5355 0.191 Uiso 1 1 calc R
H83B H 0.0314 0.1277 0.6132 0.191 Uiso 1 1 calc R
C90 C 0.2459(6) 0.8815(5) 0.5562(5) 0.129(3) Uani 1 1 d DU
H90A H 0.2026 0.8947 0.5324 0.193 Uiso 1 1 calc R
H90B H 0.2952 0.9024 0.5412 0.193 Uiso 1 1 calc R
H90C H 0.2532 0.9087 0.6110 0.193 Uiso 1 1 calc R
C54 C 0.59839(17) 0.63281(17) 0.46298(16) 0.0192(6) Uani 1 1 d .
C26 C 0.50490(17) 0.58666(18) 0.54108(16) 0.0192(6) Uani 1 1 d .
C28 C 0.55273(17) 0.56555(18) 0.48656(16) 0.0191(6) Uani 1 1 d .
C60 C 0.70033(19) 0.81314(18) 0.37222(17) 0.0228(6) Uani 1 1 d .
C58 C 0.60334(18) 0.69292(18) 0.36886(16) 0.0211(6) Uani 1 1 d .
C29 C 0.39346(18) 0.54176(18) 0.60593(17) 0.0214(6) Uani 1 1 d .
C21 C 0.52140(18) 0.85326(19) 0.65549(17) 0.0220(6) Uani 1 1 d .
N2 N -0.02160(18) 0.6154(2) 0.76421(17) 0.0341(7) Uani 1 1 d .
C25 C 0.45707(18) 0.7146(2) 0.55240(18) 0.0251(6) Uani 1 1 d .
H25 H 0.4178 0.6794 0.5078 0.030 Uiso 1 1 calc R
C30 C 0.41852(18) 0.59391(19) 0.68404(18) 0.0232(6) Uani 1 1 d .
H30 H 0.4738 0.6159 0.7060 0.028 Uiso 1 1 calc R
C32 C 0.28058(19) 0.58198(19) 0.69638(18) 0.0237(6) Uani 1 1 d .
C57 C 0.67499(18) 0.75877(18) 0.41425(16) 0.0205(6) Uani 1 1 d .
C59 C 0.56566(18) 0.63043(18) 0.39233(17) 0.0230(6) Uani 1 1 d .
H59 H 0.5187 0.5869 0.3613 0.028 Uiso 1 1 calc R
C27 C 0.45114(17) 0.52105(18) 0.55398(17) 0.0200(6) Uani 1 1 d .
C16 C 0.5417(2) 0.94535(19) 0.70542(18) 0.0253(6) Uani 1 1 d .
C38 C 0.2010(2) 0.6471(2) 0.80066(19) 0.0272(7) Uani 1 1 d .
H38 H 0.2462 0.6768 0.8410 0.033 Uiso 1 1 calc R
C20 C 0.57364(18) 0.81832(19) 0.68569(17) 0.0213(6) Uani 1 1 d .
C31 C 0.36327(18) 0.61422(19) 0.73032(18) 0.0239(6) Uani 1 1 d .
H31 H 0.3810 0.6485 0.7826 0.029 Uiso 1 1 calc R
C55 C 0.66922(17) 0.69905(19) 0.50868(16) 0.0207(6) Uani 1 1 d .
H55 H 0.6906 0.7016 0.5563 0.025 Uiso 1 1 calc R
C23 C 0.56801(17) 0.73287(18) 0.64994(17) 0.0211(6) Uani 1 1 d .
H23 H 0.6030 0.7104 0.6705 0.025 Uiso 1 1 calc R
C61 C 0.6433(2) 0.7799(2) 0.30261(17) 0.0252(6) Uani 1 1 d .
C24 C 0.50931(17) 0.67935(18) 0.58215(16) 0.0199(6) Uani 1 1 d .
C62 C 0.57490(19) 0.70255(19) 0.29608(17) 0.0240(6) Uani 1 1 d .
C39 C 0.1244(2) 0.6524(2) 0.81182(19) 0.0288(7) Uani 1 1 d .
H39 H 0.1184 0.6866 0.8600 0.035 Uiso 1 1 calc R
C33 C 0.25445(18) 0.52833(19) 0.61859(17) 0.0232(6) Uani 1 1 d .
C91 C 0.60904(19) 0.8630(2) 0.82921(18) 0.0277(7) Uani 1 1 d D
H91A H 0.6194 0.8090 0.8221 0.033 Uiso 1 1 calc R
H91B H 0.6455 0.9071 0.8761 0.033 Uiso 1 1 calc R
C34 C 0.31003(18) 0.50679(18) 0.57330(17) 0.0219(6) Uani 1 1 d .
H34 H 0.2920 0.4695 0.5217 0.026 Uiso 1 1 calc R
C92 C 0.5220(2) 0.8546(2) 0.83924(18) 0.0301(7) Uani 1 1 d D
H92A H 0.4853 0.8142 0.7910 0.036 Uiso 1 1 calc R
H92B H 0.5130 0.9101 0.8512 0.036 Uiso 1 1 calc R
C42 C -0.06168(19) 0.6509(2) 0.72273(18) 0.0268(7) Uani 1 1 d .
C15 C 0.5413(2) 1.0924(2) 0.75868(19) 0.0310(7) Uani 1 1 d .
H15 H 0.5185 1.1347 0.7576 0.037 Uiso 1 1 calc R
C18 C 0.6391(2) 1.0490(2) 0.82112(18) 0.0289(7) Uani 1 1 d .
H18 H 0.6818 1.0620 0.8611 0.035 Uiso 1 1 calc R
C56 C 0.70822(18) 0.76124(19) 0.48398(17) 0.0222(6) Uani 1 1 d .
H56 H 0.7561 0.8039 0.5141 0.027 Uiso 1 1 calc R
C66 C 0.6544(2) 0.8153(2) 0.24956(19) 0.0302(7) Uani 1 1 d .
H66 H 0.6156 0.7943 0.2044 0.036 Uiso 1 1 calc R
C19 C 0.62970(19) 0.88602(18) 0.76090(17) 0.0237(6) Uani 1 1 d .
C22 C 0.46278(19) 0.8012(2) 0.58836(18) 0.0256(6) Uani 1 1 d .
H22 H 0.4280 0.8240 0.5679 0.031 Uiso 1 1 calc R
C35 C 0.16231(19) 0.4983(2) 0.59398(19) 0.0289(7) Uani 1 1 d .
C17 C 0.6067(2) 0.96596(19) 0.76584(18) 0.0254(6) Uani 1 1 d .
N1 N 0.6455(2) 1.19988(18) 0.87093(17) 0.0370(7) Uani 1 1 d .
C36 C 0.1402(2) 0.5498(2) 0.66801(19) 0.0299(7) Uani 1 1 d .
C110 C 0.49028(19) 0.7983(2) 0.36388(18) 0.0285(7) Uani 1 1 d D
H11A H 0.5283 0.8491 0.3636 0.034 Uiso 1 1 calc R
H11B H 0.5083 0.7931 0.4110 0.034 Uiso 1 1 calc R
C111 C 0.4061(2) 0.8106(2) 0.3631(2) 0.0326(7) Uani 1 1 d D
H11C H 0.3835 0.8046 0.3122 0.039 Uiso 1 1 calc R
H11D H 0.3707 0.7657 0.3735 0.039 Uiso 1 1 calc R
C63 C 0.7680(2) 0.8833(2) 0.38825(18) 0.0277(7) Uani 1 1 d .
H63 H 0.8052 0.9070 0.4348 0.033 Uiso 1 1 calc R
C47 C -0.0196(2) 0.6961(2) 0.68424(19) 0.0316(7) Uani 1 1 d .
H47 H 0.0357 0.7035 0.6869 0.038 Uiso 1 1 calc R
C109 C 0.4918(2) 0.7193(2) 0.29590(18) 0.0286(7) Uani 1 1 d D
H10A H 0.4755 0.7259 0.2490 0.034 Uiso 1 1 calc R
H10B H 0.4520 0.6692 0.2951 0.034 Uiso 1 1 calc R
C37 C 0.20886(18) 0.59649(19) 0.72765(18) 0.0249(6) Uani 1 1 d .
C65 C 0.7247(2) 0.8833(2) 0.2644(2) 0.0329(8) Uani 1 1 d .
N3 N 0.7409(2) 0.9176(2) 0.20798(18) 0.0407(8) Uani 1 1 d .
C64 C 0.7795(2) 0.9179(2) 0.3336(2) 0.0349(8) Uani 1 1 d .
H64 H 0.8248 0.9650 0.3440 0.042 Uiso 1 1 calc R
C79 C 0.1267(2) 0.4001(2) 0.5721(2) 0.0320(7) Uani 1 1 d DU
H79A H 0.0679 0.3852 0.5634 0.038 Uiso 1 1 calc R
H79B H 0.1407 0.3692 0.5242 0.038 Uiso 1 1 calc R
C94 C 0.4153(2) 0.8197(2) 0.9139(2) 0.0353(8) Uani 1 1 d D
H94A H 0.4000 0.7826 0.9405 0.042 Uiso 1 1 calc R
H94B H 0.3788 0.7931 0.8639 0.042 Uiso 1 1 calc R
C13 C 0.6078(2) 1.1132(2) 0.81680(18) 0.0310(7) Uani 1 1 d .
C41 C 0.0643(2) 0.5544(2) 0.6808(2) 0.0334(7) Uani 1 1 d .
H41 H 0.0185 0.5222 0.6416 0.040 Uiso 1 1 calc R
C43 C -0.1448(2) 0.6402(2) 0.7172(2) 0.0355(8) Uani 1 1 d .
H43 H -0.1744 0.6095 0.7416 0.043 Uiso 1 1 calc R
C93 C 0.5011(2) 0.8241(2) 0.90214(19) 0.0342(8) Uani 1 1 d D
H93A H 0.5077 0.7675 0.8891 0.041 Uiso 1 1 calc R
H93B H 0.5391 0.8631 0.9500 0.041 Uiso 1 1 calc R
C14 C 0.5090(2) 1.0094(2) 0.70254(19) 0.0267(6) Uani 1 1 d .
H14 H 0.4657 0.9965 0.6631 0.032 Uiso 1 1 calc R
C46 C -0.0592(2) 0.7301(3) 0.6421(2) 0.0395(8) Uani 1 1 d .
H46 H -0.0304 0.7596 0.6165 0.047 Uiso 1 1 calc R
C103 C 0.5692(2) 0.6224(2) 0.22326(18) 0.0333(8) Uani 1 1 d D
H10C H 0.5254 0.5741 0.2207 0.040 Uiso 1 1 calc R
H10D H 0.5554 0.6337 0.1784 0.040 Uiso 1 1 calc R
C40 C 0.0569(2) 0.6076(2) 0.7525(2) 0.0314(7) Uani 1 1 d .
C104 C 0.6475(2) 0.5972(2) 0.22038(18) 0.0367(8) Uani 1 1 d D
H10E H 0.6932 0.6482 0.2331 0.044 Uiso 1 1 calc R
H10F H 0.6553 0.5743 0.2587 0.044 Uiso 1 1 calc R
C68 C 0.7422(2) 1.0043(2) 0.2263(2) 0.0362(8) Uani 1 1 d .
C80 C 0.1561(2) 0.3693(2) 0.6322(2) 0.0400(8) Uani 1 1 d DU
H80A H 0.2137 0.3763 0.6355 0.048 Uiso 1 1 calc R
H80B H 0.1494 0.4058 0.6819 0.048 Uiso 1 1 calc R
C112 C 0.4080(2) 0.8976(2) 0.4214(2) 0.0357(8) Uani 1 1 d D
H11E H 0.4547 0.9412 0.4211 0.043 Uiso 1 1 calc R
H11F H 0.4150 0.8970 0.4721 0.043 Uiso 1 1 calc R
C85 C 0.1338(2) 0.5192(2) 0.5271(2) 0.0345(8) Uani 1 1 d DU
H85A H 0.1508 0.4857 0.4821 0.041 Uiso 1 1 calc R
H85B H 0.0749 0.5018 0.5156 0.041 Uiso 1 1 calc R
C12 C 0.7728(3) 1.2105(2) 0.8278(2) 0.0436(9) Uani 1 1 d .
H12 H 0.7441 1.1743 0.7780 0.052 Uiso 1 1 calc R
C7 C 0.7315(2) 1.2337(2) 0.8861(2) 0.0378(8) Uani 1 1 d .
C1 C 0.5983(3) 1.2541(2) 0.90164(19) 0.0373(8) Uani 1 1 d .
C73 C 0.7358(3) 0.8622(3) 0.1312(2) 0.0427(9) Uani 1 1 d .
C48 C -0.0494(2) 0.5993(3) 0.8271(2) 0.0388(8) Uani 1 1 d .
C2 C 0.6235(3) 1.3411(2) 0.9140(2) 0.0468(11) Uani 1 1 d .
H2 H 0.6715 1.3640 0.9010 0.056 Uiso 1 1 calc R
C45 C -0.1411(2) 0.7206(3) 0.6380(3) 0.0483(10) Uani 1 1 d .
H45 H -0.1676 0.7441 0.6105 0.058 Uiso 1 1 calc R
C74 C 0.7206(3) 0.8869(3) 0.0712(2) 0.0515(11) Uani 1 1 d .
H74 H 0.7120 0.9398 0.0811 0.062 Uiso 1 1 calc R
C95 C 0.4025(2) 0.9060(2) 0.9588(2) 0.0435(9) Uani 1 1 d D
H95A H 0.4359 0.9312 1.0101 0.052 Uiso 1 1 calc R
H95B H 0.4205 0.9446 0.9340 0.052 Uiso 1 1 calc R
C8 C 0.7750(3) 1.2890(3) 0.9605(2) 0.0478(10) Uani 1 1 d .
H8 H 0.7482 1.3050 1.0006 0.057 Uiso 1 1 calc R
C3 C 0.5769(4) 1.3926(3) 0.9454(2) 0.0568(13) Uani 1 1 d .
H3 H 0.5940 1.4504 0.9534 0.068 Uiso 1 1 calc R
C6 C 0.5257(3) 1.2214(3) 0.9220(2) 0.0450(10) Uani 1 1 d .
H6 H 0.5081 1.1638 0.9145 0.054 Uiso 1 1 calc R
C96 C 0.3146(3) 0.8985(3) 0.9645(2) 0.0487(10) Uani 1 1 d D
H96A H 0.2820 0.8797 0.9143 0.073 Uiso 1 1 calc R
H96B H 0.3110 0.9536 0.9970 0.073 Uiso 1 1 calc R
H96C H 0.2952 0.8575 0.9859 0.073 Uiso 1 1 calc R
C78 C 0.7462(3) 0.7811(3) 0.1141(2) 0.0512(11) Uani 1 1 d .
H78 H 0.7564 0.7633 0.1534 0.061 Uiso 1 1 calc R
C49 C -0.0763(2) 0.6581(3) 0.8807(2) 0.0516(11) Uani 1 1 d .
H49 H -0.0766 0.7093 0.8766 0.062 Uiso 1 1 calc R
C113 C 0.3317(2) 0.9229(3) 0.4073(2) 0.0476(10) Uani 1 1 d D
H11G H 0.2852 0.8812 0.4103 0.057 Uiso 1 1 calc R
H11H H 0.3230 0.9209 0.3557 0.057 Uiso 1 1 calc R
C105 C 0.6459(3) 0.5301(3) 0.1416(2) 0.0606(14) Uani 1 1 d D
H10G H 0.6360 0.5523 0.1032 0.073 Uiso 1 1 calc R
H10H H 0.6012 0.4785 0.1297 0.073 Uiso 1 1 calc R
C86 C 0.1661(3) 0.6143(3) 0.5422(3) 0.0567(12) Uani 1 1 d DU
H86A H 0.2249 0.6314 0.5506 0.068 Uiso 1 1 calc R
H86B H 0.1514 0.6486 0.5885 0.068 Uiso 1 1 calc R
C70 C 0.8067(3) 1.1472(3) 0.2378(3) 0.0664(15) Uani 1 1 d .
H70 H 0.8509 1.1874 0.2344 0.080 Uiso 1 1 calc R
C44 C -0.1829(2) 0.6751(3) 0.6756(3) 0.0496(10) Uani 1 1 d .
H44 H -0.2381 0.6679 0.6726 0.060 Uiso 1 1 calc R
C5 C 0.4806(3) 1.2753(3) 0.9533(2) 0.0532(12) Uani 1 1 d .
H5 H 0.4324 1.2535 0.9664 0.064 Uiso 1 1 calc R
C69 C 0.8087(3) 1.0635(3) 0.2216(3) 0.0506(10) Uani 1 1 d .
H69 H 0.8542 1.0476 0.2078 0.061 Uiso 1 1 calc R
C106 C 0.7252(4) 0.5062(3) 0.1367(2) 0.0739(19) Uani 1 1 d D
H10I H 0.7358 0.4862 0.1767 0.089 Uiso 1 1 calc R
H10J H 0.7171 0.4584 0.0877 0.089 Uiso 1 1 calc R
C71 C 0.7396(4) 1.1709(3) 0.2587(3) 0.0626(14) Uani 1 1 d .
H71 H 0.7390 1.2272 0.2707 0.075 Uiso 1 1 calc R
C9 C 0.8613(3) 1.3202(3) 0.9736(3) 0.0629(14) Uani 1 1 d .
H9 H 0.8911 1.3579 1.0226 0.075 Uiso 1 1 calc R
C11 C 0.8580(3) 1.2410(3) 0.8430(3) 0.0568(11) Uani 1 1 d .
H11 H 0.8854 1.2239 0.8035 0.068 Uiso 1 1 calc R
C67 C 0.6759(3) 1.0294(3) 0.2461(3) 0.0554(12) Uani 1 1 d .
H67 H 0.6310 0.9897 0.2491 0.066 Uiso 1 1 calc R
C10 C 0.9006(3) 1.2953(3) 0.9150(3) 0.0615(13) Uani 1 1 d .
H10 H 0.9570 1.3156 0.9244 0.074 Uiso 1 1 calc R
C53 C -0.0459(3) 0.5252(4) 0.8347(4) 0.0786(19) Uani 1 1 d .
H53 H -0.0276 0.4851 0.7989 0.094 Uiso 1 1 calc R
C87 C 0.1320(3) 0.6330(3) 0.4748(3) 0.0698(15) Uani 1 1 d DU
H87A H 0.0745 0.6015 0.4563 0.084 Uiso 1 1 calc R
H87B H 0.1595 0.6137 0.4330 0.084 Uiso 1 1 calc R
C4 C 0.5062(4) 1.3614(3) 0.9654(2) 0.0675(17) Uani 1 1 d .
H4 H 0.4757 1.3974 0.9867 0.081 Uiso 1 1 calc R
C72 C 0.6745(4) 1.1116(4) 0.2616(3) 0.0698(15) Uani 1 1 d .
H72 H 0.6285 1.1269 0.2743 0.084 Uiso 1 1 calc R
C81 C 0.1124(3) 0.2773(3) 0.6156(4) 0.0810(17) Uani 1 1 d DU
H81A H 0.1128 0.2430 0.5628 0.097 Uiso 1 1 calc R
H81B H 0.1446 0.2598 0.6478 0.097 Uiso 1 1 calc R
C107 C 0.8001(4) 0.5779(5) 0.1446(3) 0.091(2) Uani 1 1 d D
H10K H 0.8066 0.6273 0.1921 0.109 Uiso 1 1 calc R
H10L H 0.7914 0.5952 0.1026 0.109 Uiso 1 1 calc R
C51 C -0.1009(3) 0.5677(7) 0.9483(4) 0.115(3) Uani 1 1 d .
H51 H -0.1202 0.5560 0.9880 0.138 Uiso 1 1 calc R
C75 C 0.7184(4) 0.8332(4) -0.0023(3) 0.0695(16) Uani 1 1 d .
H75 H 0.7096 0.8510 -0.0418 0.083 Uiso 1 1 calc R
C76 C 0.7291(4) 0.7533(4) -0.0196(3) 0.0797(19) Uani 1 1 d .
H76 H 0.7278 0.7179 -0.0700 0.096 Uiso 1 1 calc R
C114 C 0.3367(3) 1.0129(3) 0.4645(3) 0.0730(16) Uani 1 1 d D
H11I H 0.3454 1.0155 0.5157 0.109 Uiso 1 1 calc R
H11J H 0.2868 1.0247 0.4536 0.109 Uiso 1 1 calc R
H11K H 0.3810 1.0550 0.4601 0.109 Uiso 1 1 calc R
C77 C 0.7414(4) 0.7268(4) 0.0381(3) 0.0690(16) Uani 1 1 d .
H77 H 0.7465 0.6722 0.0267 0.083 Uiso 1 1 calc R
C108 C 0.8780(4) 0.5530(5) 0.1447(4) 0.093(2) Uani 1 1 d D
H10M H 0.8820 0.5259 0.1798 0.139 Uiso 1 1 calc R
H10N H 0.9239 0.6038 0.1605 0.139 Uiso 1 1 calc R
H10O H 0.8773 0.5137 0.0940 0.139 Uiso 1 1 calc R
C50 C -0.1030(3) 0.6408(5) 0.9407(3) 0.082(2) Uani 1 1 d .
H50 H -0.1227 0.6799 0.9760 0.099 Uiso 1 1 calc R
C52 C -0.0705(4) 0.5111(7) 0.8979(6) 0.124(4) Uani 1 1 d .
H52 H -0.0659 0.4627 0.9053 0.149 Uiso 1 1 calc R
C120 C 0.2767(3) 0.5351(3) 0.2242(3) 0.0805(17) Uani 1 1 d G
H120 H 0.2537 0.5434 0.1827 0.097 Uiso 1 1 calc R
C119 C 0.3263(3) 0.4823(3) 0.2140(2) 0.091(2) Uani 1 1 d G
H119 H 0.3365 0.4552 0.1657 0.110 Uiso 1 1 calc R
C117 C 0.3608(2) 0.4699(3) 0.2761(3) 0.093(2) Uani 1 1 d G
H117 H 0.3940 0.4346 0.2693 0.111 Uiso 1 1 calc R
C118 C 0.3457(3) 0.5103(4) 0.3484(3) 0.101(3) Uani 1 1 d G
H118 H 0.3688 0.5020 0.3900 0.121 Uiso 1 1 calc R
C116 C 0.2961(3) 0.5631(3) 0.3586(2) 0.127(4) Uani 1 1 d G
H116 H 0.2860 0.5902 0.4070 0.153 Uiso 1 1 calc R
C115 C 0.2616(2) 0.5755(2) 0.2965(3) 0.104(3) Uani 1 1 d GD
C121 C 0.2070(9) 0.6328(8) 0.2994(10) 0.249(8) Uani 1 1 d D
H12A H 0.1514 0.5973 0.2787 0.373 Uiso 1 1 calc R
H12B H 0.2229 0.6655 0.2697 0.373 Uiso 1 1 calc R
H12C H 0.2124 0.6713 0.3517 0.373 Uiso 1 1 calc R
C122 C 0.0327(4) 0.1184(4) -0.0124(5) 0.133(3) Uani 1 1 d GDU
H122 H 0.0761 0.1164 -0.0371 0.159 Uiso 1 1 calc R
C125 C -0.0378(5) 0.1260(4) -0.0466(4) 0.155(3) Uani 1 1 d GDU
H125 H -0.0416 0.1291 -0.0942 0.185 Uiso 1 1 calc R
C127 C -0.1026(3) 0.1289(4) -0.0097(5) 0.139(3) Uani 1 1 d GDU
H127 H -0.1498 0.1340 -0.0326 0.167 Uiso 1 1 calc R
C124 C -0.0970(4) 0.1243(4) 0.0615(5) 0.144(3) Uani 1 1 d GDU
H124 H -0.1404 0.1263 0.0862 0.173 Uiso 1 1 calc R
C123 C -0.0265(5) 0.1167(3) 0.0957(4) 0.147(3) Uani 1 1 d GDU
H123 H -0.0227 0.1136 0.1433 0.176 Uiso 1 1 calc R
C126 C 0.0383(3) 0.1137(3) 0.0588(5) 0.166(3) Uani 1 1 d GDU
C128 C 0.1098(7) 0.1191(6) 0.1095(7) 0.166(4) Uani 1 1 d DU
H12D H 0.1025 0.1394 0.1615 0.250 Uiso 1 1 calc R
H12E H 0.1570 0.1583 0.1056 0.250 Uiso 1 1 calc R
H12F H 0.1169 0.0631 0.0948 0.250 Uiso 1 1 calc R
C97 C 0.7208(2) 0.8990(2) 0.7608(2) 0.0325(7) Uani 1 1 d DU
H97A H 0.7521 0.9424 0.8104 0.039 Uiso 1 1 calc R
H97B H 0.7318 0.8455 0.7545 0.039 Uiso 1 1 calc R
C98 C 0.7503(2) 0.9263(3) 0.6984(2) 0.0448(9) Uani 1 1 d DU
H98A H 0.7235 0.8807 0.6484 0.054 Uiso 1 1 calc R
H98B H 0.7357 0.9773 0.7016 0.054 Uiso 1 1 calc R
C99 C 0.8411(3) 0.9454(3) 0.7067(4) 0.0833(17) Uani 1 1 d DU
H99A H 0.8658 0.9881 0.7585 0.100 Uiso 1 1 calc R
H99B H 0.8534 0.8932 0.7030 0.100 Uiso 1 1 calc R
C100 C 0.8834(4) 0.9758(6) 0.6548(5) 0.129(3) Uani 1 1 d DU
H10P H 0.8706 1.0263 0.6539 0.155 Uiso 1 1 calc R
H10Q H 0.8676 0.9312 0.6030 0.155 Uiso 1 1 calc R
C101 C 0.9775(4) 0.9987(6) 0.6877(7) 0.157(3) Uani 1 1 d DU
H10R H 0.9842 0.9493 0.6962 0.188 Uiso 1 1 calc R
H10S H 1.0044 1.0010 0.6461 0.188 Uiso 1 1 calc R
C84 C -0.0873(7) 0.1386(8) 0.6156(9) 0.206(5) Uani 1 1 d DU
H84A H -0.0798 0.1753 0.6689 0.309 Uiso 1 1 calc R
H84B H -0.1095 0.0796 0.6081 0.309 Uiso 1 1 calc R
H84C H -0.1241 0.1529 0.5852 0.309 Uiso 1 1 calc R
C102 C 1.0279(6) 1.0790(7) 0.7602(7) 0.185(4) Uani 1 1 d DU
H10T H 1.0176 1.1294 0.7578 0.277 Uiso 1 1 calc R
H10U H 1.0847 1.0849 0.7628 0.277 Uiso 1 1 calc R
H10V H 1.0128 1.0725 0.8051 0.277 Uiso 1 1 calc R
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
C81 C82 C83 107.8(7) . .
C81 C82 H82A 110.2 . .
C83 C82 H82A 110.2 . .
C81 C82 H82B 110.1 . .
C83 C82 H82B 110.2 . .
H82A C82 H82B 108.5 . .
C89 C88 C87 117.3(7) . .
C89 C88 H88A 108.0 . .
C87 C88 H88A 108.0 . .
C89 C88 H88B 108.0 . .
C87 C88 H88B 108.0 . .
H88A C88 H88B 107.2 . .
C88 C89 C90 122.8(8) . .
C88 C89 H89A 106.6 . .
C90 C89 H89A 106.6 . .
C88 C89 H89B 106.6 . .
C90 C89 H89B 106.6 . .
H89A C89 H89B 106.6 . .
C84 C83 C82 100.3(8) . .
C84 C83 H83A 111.7 . .
C82 C83 H83A 111.7 . .
C84 C83 H83B 111.7 . .
C82 C83 H83B 111.7 . .
H83A C83 H83B 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 . .
C59 C54 C55 119.1(3) . .
C59 C54 C28 117.0(3) . .
C55 C54 C28 123.9(2) . .
C28 C26 C27 119.9(3) . .
C28 C26 C24 118.8(2) . .
C27 C26 C24 121.2(3) . .
C26 C28 C27 120.2(2) . 2_666
C26 C28 C54 119.7(2) . .
C27 C28 C54 119.4(2) 2_666 .
C63 C60 C61 119.7(3) . .
C63 C60 C57 132.0(3) . .
C61 C60 C57 108.3(3) . .
C59 C58 C57 121.3(3) . .
C59 C58 C62 126.9(3) . .
C57 C58 C62 111.8(2) . .
C30 C29 C34 119.0(3) . .
C30 C29 C27 123.4(3) . .
C34 C29 C27 117.6(3) . .
C22 C21 C20 120.1(3) . .
C22 C21 C16 131.3(3) . .
C20 C21 C16 108.6(3) . .
C42 N2 C40 119.4(3) . .
C42 N2 C48 122.5(3) . .
C40 N2 C48 117.4(3) . .
C22 C25 C24 121.2(3) . .
C22 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
C29 C30 C31 121.9(3) . .
C29 C30 H30 119.0 . .
C31 C30 H30 119.0 . .
C33 C32 C31 120.3(3) . .
C33 C32 C37 108.2(3) . .
C31 C32 C37 131.5(3) . .
C56 C57 C58 119.5(3) . .
C56 C57 C60 132.8(3) . .
C58 C57 C60 107.6(2) . .
C58 C59 C54 119.6(3) . .
C58 C59 H59 120.2 . .
C54 C59 H59 120.2 . .
C26 C27 C28 119.9(3) . 2_666
C26 C27 C29 120.5(2) . .
C28 C27 C29 119.5(2) 2_666 .
C14 C16 C17 119.3(3) . .
C14 C16 C21 132.4(3) . .
C17 C16 C21 108.3(3) . .
C39 C38 C37 118.6(3) . .
C39 C38 H38 120.7 . .
C37 C38 H38 120.7 . .
C23 C20 C21 120.8(3) . .
C23 C20 C19 128.4(3) . .
C21 C20 C19 110.8(3) . .
C30 C31 C32 118.5(3) . .
C30 C31 H31 120.8 . .
C32 C31 H31 120.8 . .
C56 C55 C54 121.1(3) . .
C56 C55 H55 119.4 . .
C54 C55 H55 119.4 . .
C20 C23 C24 119.9(3) . .
C20 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C66 C61 C60 120.8(3) . .
C66 C61 C62 128.0(3) . .
C60 C61 C62 111.1(2) . .
C25 C24 C23 119.0(3) . .
C25 C24 C26 120.7(3) . .
C23 C24 C26 120.2(2) . .
C58 C62 C61 101.0(2) . .
C58 C62 C109 110.4(3) . .
C61 C62 C109 112.9(2) . .
C58 C62 C103 111.9(2) . .
C61 C62 C103 110.6(3) . .
C109 C62 C103 109.8(3) . .
C40 C39 C38 121.0(3) . .
C40 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
C34 C33 C32 120.7(3) . .
C34 C33 C35 127.5(3) . .
C32 C33 C35 111.8(3) . .
C92 C91 C19 114.8(2) . .
C92 C91 H91A 108.6 . .
C19 C91 H91A 108.6 . .
C92 C91 H91B 108.6 . .
C19 C91 H91B 108.6 . .
H91A C91 H91B 107.5 . .
C33 C34 C29 119.5(3) . .
C33 C34 H34 120.2 . .
C29 C34 H34 120.2 . .
C91 C92 C93 113.8(3) . .
C91 C92 H92A 108.8 . .
C93 C92 H92A 108.8 . .
C91 C92 H92B 108.8 . .
C93 C92 H92B 108.8 . .
H92A C92 H92B 107.7 . .
C43 C42 C47 118.3(3) . .
C43 C42 N2 121.0(3) . .
C47 C42 N2 120.6(3) . .
C14 C15 C13 120.8(3) . .
C14 C15 H15 119.6 . .
C13 C15 H15 119.6 . .
C17 C18 C13 119.8(3) . .
C17 C18 H18 120.1 . .
C13 C18 H18 120.1 . .
C57 C56 C55 119.3(3) . .
C57 C56 H56 120.3 . .
C55 C56 H56 120.3 . .
C61 C66 C65 119.2(3) . .
C61 C66 H66 120.4 . .
C65 C66 H66 120.4 . .
C17 C19 C20 101.3(2) . .
C17 C19 C97 111.5(2) . .
C20 C19 C97 113.6(3) . .
C17 C19 C91 110.2(2) . .
C20 C19 C91 110.4(2) . .
C97 C19 C91 109.5(3) . .
C25 C22 C21 119.0(3) . .
C25 C22 H22 120.5 . .
C21 C22 H22 120.5 . .
C36 C35 C33 100.3(3) . .
C36 C35 C85 112.7(3) . .
C33 C35 C85 112.1(3) . .
C36 C35 C79 110.6(3) . .
C33 C35 C79 111.3(3) . .
C85 C35 C79 109.6(3) . .
C18 C17 C16 120.7(3) . .
C18 C17 C19 128.4(3) . .
C16 C17 C19 110.9(3) . .
C1 N1 C7 120.4(3) . .
C1 N1 C13 120.7(3) . .
C7 N1 C13 118.5(3) . .
C41 C36 C37 120.2(3) . .
C41 C36 C35 128.2(3) . .
C37 C36 C35 111.7(3) . .
C109 C110 C111 113.1(3) . .
C109 C110 H11A 109.0 . .
C111 C110 H11A 109.0 . .
C109 C110 H11B 109.0 . .
C111 C110 H11B 109.0 . .
H11A C110 H11B 107.8 . .
C112 C111 C110 112.8(3) . .
C112 C111 H11C 109.0 . .
C110 C111 H11C 109.0 . .
C112 C111 H11D 109.0 . .
C110 C111 H11D 109.0 . .
H11C C111 H11D 107.8 . .
C60 C63 C64 119.1(3) . .
C60 C63 H63 120.4 . .
C64 C63 H63 120.4 . .
C46 C47 C42 120.9(3) . .
C46 C47 H47 119.6 . .
C42 C47 H47 119.6 . .
C110 C109 C62 114.8(3) . .
C110 C109 H10A 108.6 . .
C62 C109 H10A 108.6 . .
C110 C109 H10B 108.6 . .
C62 C109 H10B 108.6 . .
H10A C109 H10B 107.5 . .
C38 C37 C36 120.3(3) . .
C38 C37 C32 131.8(3) . .
C36 C37 C32 107.9(3) . .
C64 C65 C66 120.1(3) . .
C64 C65 N3 119.3(3) . .
C66 C65 N3 120.6(3) . .
C73 N3 C68 120.0(3) . .
C73 N3 C65 120.5(3) . .
C68 N3 C65 117.7(3) . .
C65 C64 C63 120.9(3) . .
C65 C64 H64 119.5 . .
C63 C64 H64 119.5 . .
C80 C79 C35 114.9(3) . .
C80 C79 H79A 108.6 . .
C35 C79 H79A 108.6 . .
C80 C79 H79B 108.6 . .
C35 C79 H79B 108.6 . .
H79A C79 H79B 107.5 . .
C93 C94 C95 115.4(3) . .
C93 C94 H94A 108.4 . .
C95 C94 H94A 108.4 . .
C93 C94 H94B 108.4 . .
C95 C94 H94B 108.4 . .
H94A C94 H94B 107.5 . .
C18 C13 C15 119.7(3) . .
C18 C13 N1 119.3(3) . .
C15 C13 N1 121.0(3) . .
C36 C41 C40 119.5(3) . .
C36 C41 H41 120.2 . .
C40 C41 H41 120.2 . .
C44 C43 C42 119.9(3) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C94 C93 C92 113.2(3) . .
C94 C93 H93A 108.9 . .
C92 C93 H93A 108.9 . .
C94 C93 H93B 108.9 . .
C92 C93 H93B 108.9 . .
H93A C93 H93B 107.7 . .
C15 C14 C16 119.6(3) . .
C15 C14 H14 120.2 . .
C16 C14 H14 120.2 . .
C45 C46 C47 120.5(3) . .
C45 C46 H46 119.7 . .
C47 C46 H46 119.7 . .
C104 C103 C62 113.8(3) . .
C104 C103 H10C 108.8 . .
C62 C103 H10C 108.8 . .
C104 C103 H10D 108.8 . .
C62 C103 H10D 108.8 . .
H10C C103 H10D 107.7 . .
C39 C40 C41 120.3(3) . .
C39 C40 N2 120.5(3) . .
C41 C40 N2 119.2(3) . .
C105 C104 C103 112.5(3) . .
C105 C104 H10E 109.1 . .
C103 C104 H10E 109.1 . .
C105 C104 H10F 109.1 . .
C103 C104 H10F 109.1 . .
H10E C104 H10F 107.8 . .
C67 C68 C69 119.2(4) . .
C67 C68 N3 120.0(3) . .
C69 C68 N3 120.8(4) . .
C81 C80 C79 114.1(3) . .
C81 C80 H80A 108.7 . .
C79 C80 H80A 108.7 . .
C81 C80 H80B 108.7 . .
C79 C80 H80B 108.7 . .
H80A C80 H80B 107.6 . .
C111 C112 C113 114.1(3) . .
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 . .
C86 C85 C35 114.0(3) . .
C86 C85 H85A 108.8 . .
C35 C85 H85A 108.8 . .
C86 C85 H85B 108.8 . .
C35 C85 H85B 108.8 . .
H85A C85 H85B 107.6 . .
C7 C12 C11 120.4(4) . .
C7 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C7 C8 119.4(4) . .
C12 C7 N1 120.1(3) . .
C8 C7 N1 120.4(4) . .
C2 C1 C6 119.0(4) . .
C2 C1 N1 121.0(4) . .
C6 C1 N1 120.1(3) . .
C74 C73 C78 118.6(4) . .
C74 C73 N3 121.1(4) . .
C78 C73 N3 120.3(3) . .
C53 C48 C49 120.1(4) . .
C53 C48 N2 118.9(4) . .
C49 C48 N2 121.0(4) . .
C3 C2 C1 119.5(5) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C46 C45 C44 118.6(3) . .
C46 C45 H45 120.7 . .
C44 C45 H45 120.7 . .
C75 C74 C73 120.0(4) . .
C75 C74 H74 120.0 . .
C73 C74 H74 120.0 . .
C96 C95 C94 113.2(3) . .
C96 C95 H95A 108.9 . .
C94 C95 H95A 108.9 . .
C96 C95 H95B 108.9 . .
C94 C95 H95B 108.9 . .
H95A C95 H95B 107.8 . .
C7 C8 C9 118.7(4) . .
C7 C8 H8 120.6 . .
C9 C8 H8 120.6 . .
C4 C3 C2 121.9(5) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C5 C6 C1 119.7(4) . .
C5 C6 H6 120.2 . .
C1 C6 H6 120.2 . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C77 C78 C73 119.9(4) . .
C77 C78 H78 120.0 . .
C73 C78 H78 120.0 . .
C48 C49 C50 119.8(5) . .
C48 C49 H49 120.1 . .
C50 C49 H49 120.1 . .
C112 C113 C114 113.2(3) . .
C112 C113 H11G 108.9 . .
C114 C113 H11G 108.9 . .
C112 C113 H11H 108.9 . .
C114 C113 H11H 108.9 . .
H11G C113 H11H 107.8 . .
C104 C105 C106 113.3(3) . .
C104 C105 H10G 108.9 . .
C106 C105 H10G 108.9 . .
C104 C105 H10H 108.9 . .
C106 C105 H10H 108.9 . .
H10G C105 H10H 107.7 . .
C85 C86 C87 112.0(3) . .
C85 C86 H86A 109.2 . .
C87 C86 H86A 109.2 . .
C85 C86 H86B 109.2 . .
C87 C86 H86B 109.2 . .
H86A C86 H86B 107.9 . .
C71 C70 C69 120.5(4) . .
C71 C70 H70 119.8 . .
C69 C70 H70 119.8 . .
C43 C44 C45 121.8(3) . .
C43 C44 H44 119.1 . .
C45 C44 H44 119.1 . .
C6 C5 C4 120.9(5) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C68 C69 C70 119.0(5) . .
C68 C69 H69 120.5 . .
C70 C69 H69 120.5 . .
C107 C106 C105 115.7(4) . .
C107 C106 H10I 108.4 . .
C105 C106 H10I 108.4 . .
C107 C106 H10J 108.4 . .
C105 C106 H10J 108.4 . .
H10I C106 H10J 107.4 . .
C72 C71 C70 119.5(4) . .
C72 C71 H71 120.2 . .
C70 C71 H71 120.2 . .
C10 C9 C8 120.5(4) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C10 C11 C12 120.4(5) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C72 C67 C68 121.3(4) . .
C72 C67 H67 119.4 . .
C68 C67 H67 119.4 . .
C11 C10 C9 120.5(5) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C48 C53 C52 118.6(7) . .
C48 C53 H53 120.7 . .
C52 C53 H53 120.7 . .
C86 C87 C88 110.4(4) . .
C86 C87 H87A 109.6 . .
C88 C87 H87A 109.6 . .
C86 C87 H87B 109.6 . .
C88 C87 H87B 109.6 . .
H87A C87 H87B 108.1 . .
C3 C4 C5 119.1(4) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C71 C72 C67 120.5(5) . .
C71 C72 H72 119.8 . .
C67 C72 H72 119.8 . .
C82 C81 C80 120.3(6) . .
C82 C81 H81A 107.3 . .
C80 C81 H81A 107.3 . .
C82 C81 H81B 107.3 . .
C80 C81 H81B 107.3 . .
H81A C81 H81B 106.9 . .
C106 C107 C108 113.9(5) . .
C106 C107 H10K 108.8 . .
C108 C107 H10K 108.8 . .
C106 C107 H10L 108.8 . .
C108 C107 H10L 108.8 . .
H10K C107 H10L 107.7 . .
C50 C51 C52 120.0(5) . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C74 C75 C76 121.8(4) . .
C74 C75 H75 119.1 . .
C76 C75 H75 119.1 . .
C77 C76 C75 119.1(4) . .
C77 C76 H76 120.4 . .
C75 C76 H76 120.4 . .
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 . .
C76 C77 C78 120.5(4) . .
C76 C77 H77 119.7 . .
C78 C77 H77 119.7 . .
C107 C108 H10M 109.5 . .
C107 C108 H10N 109.5 . .
H10M C108 H10N 109.5 . .
C107 C108 H10O 109.5 . .
H10M C108 H10O 109.5 . .
H10N C108 H10O 109.5 . .
C51 C50 C49 120.6(7) . .
C51 C50 H50 119.7 . .
C49 C50 H50 119.7 . .
C51 C52 C53 120.6(6) . .
C51 C52 H52 119.7 . .
C53 C52 H52 119.7 . .
C119 C120 C115 120.0 . .
C119 C120 H120 120.0 . .
C115 C120 H120 120.0 . .
C120 C119 C117 120.0 . .
C120 C119 H119 120.0 . .
C117 C119 H119 120.0 . .
C119 C117 C118 120.0 . .
C119 C117 H117 120.0 . .
C118 C117 H117 120.0 . .
C116 C118 C117 120.0 . .
C116 C118 H118 120.0 . .
C117 C118 H118 120.0 . .
C118 C116 C115 120.0 . .
C118 C116 H116 120.0 . .
C115 C116 H116 120.0 . .
C116 C115 C120 120.0 . .
C116 C115 C121 125.7(8) . .
C120 C115 C121 114.3(8) . .
C115 C121 H12A 109.5 . .
C115 C121 H12B 109.5 . .
H12A C121 H12B 109.5 . .
C115 C121 H12C 109.5 . .
H12A C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
C125 C122 C126 120.0 . .
C125 C122 H122 120.0 . .
C126 C122 H122 120.0 . .
C127 C125 C122 120.0 . .
C127 C125 H125 120.0 . .
C122 C125 H125 120.0 . .
C125 C127 C124 120.0 . .
C125 C127 H127 120.0 . .
C124 C127 H127 120.0 . .
C123 C124 C127 120.0 . .
C123 C124 H124 120.0 . .
C127 C124 H124 120.0 . .
C126 C123 C124 120.0 . .
C126 C123 H123 120.0 . .
C124 C123 H123 120.0 . .
C123 C126 C122 120.0 . .
C123 C126 C128 110.7(8) . .
C122 C126 C128 128.6(8) . .
C126 C128 H12D 109.5 . .
C126 C128 H12E 109.5 . .
H12D C128 H12E 109.5 . .
C126 C128 H12F 109.5 . .
H12D C128 H12F 109.5 . .
H12E C128 H12F 109.5 . .
C98 C97 C19 115.0(3) . .
C98 C97 H97A 108.5 . .
C19 C97 H97A 108.5 . .
C98 C97 H97B 108.5 . .
C19 C97 H97B 108.5 . .
H97A C97 H97B 107.5 . .
C99 C98 C97 111.6(4) . .
C99 C98 H98A 109.3 . .
C97 C98 H98A 109.3 . .
C99 C98 H98B 109.3 . .
C97 C98 H98B 109.3 . .
H98A C98 H98B 108.0 . .
C100 C99 C98 121.2(6) . .
C100 C99 H99A 107.0 . .
C98 C99 H99A 107.0 . .
C100 C99 H99B 107.0 . .
C98 C99 H99B 107.0 . .
H99A C99 H99B 106.8 . .
C99 C100 C101 106.0(7) . .
C99 C100 H10P 110.5 . .
C101 C100 H10P 110.5 . .
C99 C100 H10Q 110.5 . .
C101 C100 H10Q 110.5 . .
H10P C100 H10Q 108.7 . .
C102 C101 C100 125.0(9) . .
C102 C101 H10R 106.1 . .
C100 C101 H10R 106.1 . .
C102 C101 H10S 106.1 . .
C100 C101 H10S 106.1 . .
H10R C101 H10S 106.3 . .
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 . .
C101 C102 H10T 109.5 . .
C101 C102 H10U 109.5 . .
H10T C102 H10U 109.5 . .
C101 C102 H10V 109.5 . .
H10T C102 H10V 109.5 . .
H10U C102 H10V 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C82 C81 1.455(7) .
C82 C83 1.572(8) .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C88 C89 1.430(7) .
C88 C87 1.552(7) .
C88 H88A 0.9700 .
C88 H88B 0.9700 .
C89 C90 1.471(7) .
C89 H89A 0.9700 .
C89 H89B 0.9700 .
C83 C84 1.561(9) .
C83 H83A 0.9700 .
C83 H83B 0.9700 .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C54 C59 1.396(4) .
C54 C55 1.401(4) .
C54 C28 1.491(4) .
C26 C28 1.399(4) .
C26 C27 1.407(4) .
C26 C24 1.501(4) .
C28 C27 1.409(4) 2_666
C60 C63 1.388(4) .
C60 C61 1.407(4) .
C60 C57 1.475(4) .
C58 C59 1.377(4) .
C58 C57 1.406(4) .
C58 C62 1.514(4) .
C29 C30 1.391(4) .
C29 C34 1.402(4) .
C29 C27 1.496(4) .
C21 C22 1.394(4) .
C21 C20 1.401(4) .
C21 C16 1.471(4) .
N2 C42 1.402(4) .
N2 C40 1.435(4) .
N2 C48 1.436(4) .
C25 C22 1.390(4) .
C25 C24 1.400(4) .
C25 H25 0.9300 .
C30 C31 1.393(4) .
C30 H30 0.9300 .
C32 C33 1.392(4) .
C32 C31 1.396(4) .
C32 C37 1.473(4) .
C57 C56 1.382(4) .
C59 H59 0.9300 .
C27 C28 1.409(4) 2_666
C16 C14 1.394(4) .
C16 C17 1.405(5) .
C38 C39 1.389(5) .
C38 C37 1.396(4) .
C38 H38 0.9300 .
C20 C23 1.372(4) .
C20 C19 1.526(4) .
C31 H31 0.9300 .
C55 C56 1.396(4) .
C55 H55 0.9300 .
C23 C24 1.406(4) .
C23 H23 0.9300 .
C61 C66 1.378(4) .
C61 C62 1.521(4) .
C62 C109 1.542(4) .
C62 C103 1.547(4) .
C39 C40 1.382(5) .
C39 H39 0.9300 .
C33 C34 1.390(4) .
C33 C35 1.521(4) .
C91 C92 1.521(4) .
C91 C19 1.553(4) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C34 H34 0.9300 .
C92 C93 1.527(4) .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
C42 C43 1.397(5) .
C42 C47 1.399(5) .
C15 C14 1.384(5) .
C15 C13 1.394(5) .
C15 H15 0.9300 .
C18 C17 1.380(4) .
C18 C13 1.389(5) .
C18 H18 0.9300 .
C56 H56 0.9300 .
C66 C65 1.398(5) .
C66 H66 0.9300 .
C19 C17 1.523(4) .
C19 C97 1.542(4) .
C22 H22 0.9300 .
C35 C36 1.521(5) .
C35 C85 1.526(5) .
C35 C79 1.553(5) .
N1 C1 1.410(5) .
N1 C7 1.421(5) .
N1 C13 1.425(4) .
C36 C41 1.382(5) .
C36 C37 1.399(5) .
C110 C109 1.522(4) .
C110 C111 1.528(4) .
C110 H11A 0.9700 .
C110 H11B 0.9700 .
C111 C112 1.514(5) .
C111 H11C 0.9700 .
C111 H11D 0.9700 .
C63 C64 1.396(4) .
C63 H63 0.9300 .
C47 C46 1.387(5) .
C47 H47 0.9300 .
C109 H10A 0.9700 .
C109 H10B 0.9700 .
C65 C64 1.381(5) .
C65 N3 1.435(4) .
N3 C73 1.413(5) .
N3 C68 1.422(5) .
C64 H64 0.9300 .
C79 C80 1.533(5) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C94 C93 1.517(5) .
C94 C95 1.524(5) .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C41 C40 1.388(5) .
C41 H41 0.9300 .
C43 C44 1.379(5) .
C43 H43 0.9300 .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C14 H14 0.9300 .
C46 C45 1.381(5) .
C46 H46 0.9300 .
C103 C104 1.530(5) .
C103 H10C 0.9700 .
C103 H10D 0.9700 .
C104 C105 1.527(4) .
C104 H10E 0.9700 .
C104 H10F 0.9700 .
C68 C67 1.371(6) .
C68 C69 1.385(5) .
C80 C81 1.500(5) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C112 C113 1.527(5) .
C112 H11E 0.9700 .
C112 H11F 0.9700 .
C85 C86 1.526(5) .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C12 C7 1.378(6) .
C12 C11 1.403(6) .
C12 H12 0.9300 .
C7 C8 1.397(5) .
C1 C2 1.401(5) .
C1 C6 1.406(6) .
C73 C74 1.393(5) .
C73 C78 1.400(5) .
C48 C53 1.375(6) .
C48 C49 1.376(6) .
C2 C3 1.376(6) .
C2 H2 0.9300 .
C45 C44 1.386(6) .
C45 H45 0.9300 .
C74 C75 1.367(6) .
C74 H74 0.9300 .
C95 C96 1.519(5) .
C95 H95A 0.9700 .
C95 H95B 0.9700 .
C8 C9 1.424(7) .
C8 H8 0.9300 .
C3 C4 1.367(8) .
C3 H3 0.9300 .
C6 C5 1.382(6) .
C6 H6 0.9300 .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
C78 C77 1.398(6) .
C78 H78 0.9300 .
C49 C50 1.386(6) .
C49 H49 0.9300 .
C113 C114 1.530(5) .
C113 H11G 0.9700 .
C113 H11H 0.9700 .
C105 C106 1.537(6) .
C105 H10G 0.9700 .
C105 H10H 0.9700 .
C86 C87 1.540(5) .
C86 H86A 0.9700 .
C86 H86B 0.9700 .
C70 C71 1.378(8) .
C70 C69 1.395(7) .
C70 H70 0.9300 .
C44 H44 0.9300 .
C5 C4 1.385(7) .
C5 H5 0.9300 .
C69 H69 0.9300 .
C106 C107 1.519(7) .
C106 H10I 0.9700 .
C106 H10J 0.9700 .
C71 C72 1.356(8) .
C71 H71 0.9300 .
C9 C10 1.362(8) .
C9 H9 0.9300 .
C11 C10 1.357(7) .
C11 H11 0.9300 .
C67 C72 1.367(6) .
C67 H67 0.9300 .
C10 H10 0.9300 .
C53 C52 1.405(9) .
C53 H53 0.9300 .
C87 H87A 0.9700 .
C87 H87B 0.9700 .
C4 H4 0.9300 .
C72 H72 0.9300 .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C107 C108 1.522(6) .
C107 H10K 0.9700 .
C107 H10L 0.9700 .
C51 C50 1.351(11) .
C51 C52 1.362(13) .
C51 H51 0.9300 .
C75 C76 1.380(7) .
C75 H75 0.9300 .
C76 C77 1.363(6) .
C76 H76 0.9300 .
C114 H11I 0.9600 .
C114 H11J 0.9600 .
C114 H11K 0.9600 .
C77 H77 0.9300 .
C108 H10M 0.9600 .
C108 H10N 0.9600 .
C108 H10O 0.9600 .
C50 H50 0.9300 .
C52 H52 0.9300 .
C120 C119 1.3900 .
C120 C115 1.3900 .
C120 H120 0.9300 .
C119 C117 1.3900 .
C119 H119 0.9300 .
C117 C118 1.3900 .
C117 H117 0.9300 .
C118 C116 1.3900 .
C118 H118 0.9300 .
C116 C115 1.3900 .
C116 H116 0.9300 .
C115 C121 1.533(9) .
C121 H12A 0.9600 .
C121 H12B 0.9600 .
C121 H12C 0.9600 .
C122 C125 1.3900 .
C122 C126 1.3900 .
C122 H122 0.9300 .
C125 C127 1.3900 .
C125 H125 0.9300 .
C127 C124 1.3900 .
C127 H127 0.9300 .
C124 C123 1.3900 .
C124 H124 0.9300 .
C123 C126 1.3900 .
C123 H123 0.9300 .
C126 C128 1.459(10) .
C128 H12D 0.9600 .
C128 H12E 0.9600 .
C128 H12F 0.9600 .
C97 C98 1.529(5) .
C97 H97A 0.9700 .
C97 H97B 0.9700 .
C98 C99 1.508(5) .
C98 H98A 0.9700 .
C98 H98B 0.9700 .
C99 C100 1.468(7) .
C99 H99A 0.9700 .
C99 H99B 0.9700 .
C100 C101 1.585(8) .
C100 H10P 0.9700 .
C100 H10Q 0.9700 .
C101 C102 1.547(9) .
C101 H10R 0.9700 .
C101 H10S 0.9700 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C102 H10T 0.9600 .
C102 H10U 0.9600 .
C102 H10V 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_4
C87 C88 C89 C90 178.0(7) .
C81 C82 C83 C84 173.1(9) .
C27 C26 C28 C27 -1.7(4) 2_666
C24 C26 C28 C27 -178.8(2) 2_666
C27 C26 C28 C54 169.2(2) .
C24 C26 C28 C54 -7.9(4) .
C59 C54 C28 C26 -102.5(3) .
C55 C54 C28 C26 74.8(4) .
C59 C54 C28 C27 68.5(4) 2_666
C55 C54 C28 C27 -114.2(3) 2_666
C34 C29 C30 C31 -1.7(4) .
C27 C29 C30 C31 177.8(3) .
C59 C58 C57 C56 -0.3(4) .
C62 C58 C57 C56 178.2(3) .
C59 C58 C57 C60 178.7(3) .
C62 C58 C57 C60 -2.8(3) .
C63 C60 C57 C56 2.6(6) .
C61 C60 C57 C56 179.3(3) .
C63 C60 C57 C58 -176.2(3) .
C61 C60 C57 C58 0.6(3) .
C57 C58 C59 C54 0.8(4) .
C62 C58 C59 C54 -177.4(3) .
C55 C54 C59 C58 0.0(4) .
C28 C54 C59 C58 177.4(3) .
C28 C26 C27 C28 1.7(4) 2_666
C24 C26 C27 C28 178.8(3) 2_666
C28 C26 C27 C29 -173.6(3) .
C24 C26 C27 C29 3.5(4) .
C30 C29 C27 C26 -63.7(4) .
C34 C29 C27 C26 115.8(3) .
C30 C29 C27 C28 120.9(3) 2_666
C34 C29 C27 C28 -59.5(4) 2_666
C22 C21 C16 C14 0.8(6) .
C20 C21 C16 C14 -179.4(3) .
C22 C21 C16 C17 -179.6(3) .
C20 C21 C16 C17 0.2(3) .
C22 C21 C20 C23 0.0(4) .
C16 C21 C20 C23 -179.8(3) .
C22 C21 C20 C19 -177.4(3) .
C16 C21 C20 C19 2.8(3) .
C29 C30 C31 C32 -1.0(4) .
C33 C32 C31 C30 2.3(4) .
C37 C32 C31 C30 -175.0(3) .
C59 C54 C55 C56 -1.4(4) .
C28 C54 C55 C56 -178.6(3) .
C21 C20 C23 C24 0.0(4) .
C19 C20 C23 C24 176.9(3) .
C63 C60 C61 C66 1.0(5) .
C57 C60 C61 C66 -176.3(3) .
C63 C60 C61 C62 179.1(3) .
C57 C60 C61 C62 1.9(3) .
C22 C25 C24 C23 0.5(4) .
C22 C25 C24 C26 -177.4(3) .
C20 C23 C24 C25 -0.3(4) .
C20 C23 C24 C26 177.6(3) .
C28 C26 C24 C25 90.1(3) .
C27 C26 C24 C25 -87.0(4) .
C28 C26 C24 C23 -87.8(3) .
C27 C26 C24 C23 95.1(3) .
C59 C58 C62 C61 -177.9(3) .
C57 C58 C62 C61 3.7(3) .
C59 C58 C62 C109 62.5(4) .
C57 C58 C62 C109 -115.9(3) .
C59 C58 C62 C103 -60.2(4) .
C57 C58 C62 C103 121.4(3) .
C66 C61 C62 C58 174.6(3) .
C60 C61 C62 C58 -3.4(3) .
C66 C61 C62 C109 -67.5(4) .
C60 C61 C62 C109 114.5(3) .
C66 C61 C62 C103 56.0(4) .
C60 C61 C62 C103 -122.0(3) .
C37 C38 C39 C40 1.0(5) .
C31 C32 C33 C34 -0.8(4) .
C37 C32 C33 C34 177.1(3) .
C31 C32 C33 C35 178.2(3) .
C37 C32 C33 C35 -4.0(3) .
C32 C33 C34 C29 -2.0(4) .
C35 C33 C34 C29 179.2(3) .
C30 C29 C34 C33 3.2(4) .
C27 C29 C34 C33 -176.4(3) .
C19 C91 C92 C93 174.8(3) .
C40 N2 C42 C43 163.6(3) .
C48 N2 C42 C43 -26.7(5) .
C40 N2 C42 C47 -14.8(5) .
C48 N2 C42 C47 154.9(3) .
C58 C57 C56 C55 -1.1(4) .
C60 C57 C56 C55 -179.7(3) .
C54 C55 C56 C57 1.9(4) .
C60 C61 C66 C65 2.2(5) .
C62 C61 C66 C65 -175.6(3) .
C23 C20 C19 C17 178.5(3) .
C21 C20 C19 C17 -4.3(3) .
C23 C20 C19 C97 58.8(4) .
C21 C20 C19 C97 -124.1(3) .
C23 C20 C19 C91 -64.7(4) .
C21 C20 C19 C91 112.4(3) .
C92 C91 C19 C17 52.9(4) .
C92 C91 C19 C20 -58.2(3) .
C92 C91 C19 C97 175.9(3) .
C24 C25 C22 C21 -0.4(5) .
C20 C21 C22 C25 0.2(4) .
C16 C21 C22 C25 180.0(3) .
C34 C33 C35 C36 -176.1(3) .
C32 C33 C35 C36 5.1(3) .
C34 C33 C35 C85 -56.3(4) .
C32 C33 C35 C85 124.9(3) .
C34 C33 C35 C79 66.9(4) .
C32 C33 C35 C79 -112.0(3) .
C13 C18 C17 C16 -0.5(5) .
C13 C18 C17 C19 -177.9(3) .
C14 C16 C17 C18 -1.3(5) .
C21 C16 C17 C18 179.1(3) .
C14 C16 C17 C19 176.5(3) .
C21 C16 C17 C19 -3.1(3) .
C20 C19 C17 C18 -177.9(3) .
C97 C19 C17 C18 -56.7(4) .
C91 C19 C17 C18 65.1(4) .
C20 C19 C17 C16 4.5(3) .
C97 C19 C17 C16 125.7(3) .
C91 C19 C17 C16 -112.5(3) .
C33 C35 C36 C41 175.5(3) .
C85 C35 C36 C41 56.1(5) .
C79 C35 C36 C41 -66.9(4) .
C33 C35 C36 C37 -4.4(3) .
C85 C35 C36 C37 -123.8(3) .
C79 C35 C36 C37 113.2(3) .
C109 C110 C111 C112 -168.9(3) .
C61 C60 C63 C64 -2.1(5) .
C57 C60 C63 C64 174.4(3) .
C43 C42 C47 C46 0.5(5) .
N2 C42 C47 C46 179.0(3) .
C111 C110 C109 C62 -177.8(2) .
C58 C62 C109 C110 57.7(3) .
C61 C62 C109 C110 -54.5(3) .
C103 C62 C109 C110 -178.4(3) .
C39 C38 C37 C36 -2.2(4) .
C39 C38 C37 C32 175.7(3) .
C41 C36 C37 C38 0.8(5) .
C35 C36 C37 C38 -179.2(3) .
C41 C36 C37 C32 -177.6(3) .
C35 C36 C37 C32 2.4(4) .
C33 C32 C37 C38 -177.1(3) .
C31 C32 C37 C38 0.3(6) .
C33 C32 C37 C36 1.0(3) .
C31 C32 C37 C36 178.5(3) .
C61 C66 C65 C64 -4.2(5) .
C61 C66 C65 N3 175.5(3) .
C64 C65 N3 C73 130.2(4) .
C66 C65 N3 C73 -49.6(5) .
C64 C65 N3 C68 -64.9(5) .
C66 C65 N3 C68 115.3(4) .
C66 C65 C64 C63 3.1(5) .
N3 C65 C64 C63 -176.6(3) .
C60 C63 C64 C65 0.0(5) .
C36 C35 C79 C80 -59.7(4) .
C33 C35 C79 C80 50.9(4) .
C85 C35 C79 C80 175.5(3) .
C17 C18 C13 C15 3.0(5) .
C17 C18 C13 N1 -175.5(3) .
C14 C15 C13 C18 -3.7(5) .
C14 C15 C13 N1 174.7(3) .
C1 N1 C13 C18 -141.0(3) .
C7 N1 C13 C18 46.7(4) .
C1 N1 C13 C15 40.5(5) .
C7 N1 C13 C15 -131.8(3) .
C37 C36 C41 C40 1.8(5) .
C35 C36 C41 C40 -178.1(3) .
C47 C42 C43 C44 -1.0(5) .
N2 C42 C43 C44 -179.5(4) .
C95 C94 C93 C92 -77.4(4) .
C91 C92 C93 C94 177.5(3) .
C13 C15 C14 C16 1.9(5) .
C17 C16 C14 C15 0.6(5) .
C21 C16 C14 C15 -179.9(3) .
C42 C47 C46 C45 0.6(6) .
C58 C62 C103 C104 -53.6(4) .
C61 C62 C103 C104 58.2(4) .
C109 C62 C103 C104 -176.6(3) .
C38 C39 C40 C41 1.7(5) .
C38 C39 C40 N2 -178.2(3) .
C36 C41 C40 C39 -3.1(5) .
C36 C41 C40 N2 176.8(3) .
C42 N2 C40 C39 116.7(4) .
C48 N2 C40 C39 -53.5(4) .
C42 N2 C40 C41 -63.3(4) .
C48 N2 C40 C41 126.6(4) .
C62 C103 C104 C105 -168.4(3) .
C73 N3 C68 C67 108.3(5) .
C65 N3 C68 C67 -56.6(5) .
C73 N3 C68 C69 -69.1(5) .
C65 N3 C68 C69 125.9(4) .
C35 C79 C80 C81 171.7(4) .
C110 C111 C112 C113 163.1(3) .
C36 C35 C85 C86 57.0(4) .
C33 C35 C85 C86 -55.3(4) .
C79 C35 C85 C86 -179.4(3) .
C11 C12 C7 C8 0.8(6) .
C11 C12 C7 N1 -177.5(4) .
C1 N1 C7 C12 -136.2(4) .
C13 N1 C7 C12 36.2(5) .
C1 N1 C7 C8 45.6(5) .
C13 N1 C7 C8 -142.1(3) .
C7 N1 C1 C2 31.3(5) .
C13 N1 C1 C2 -140.9(3) .
C7 N1 C1 C6 -147.3(4) .
C13 N1 C1 C6 40.5(5) .
C68 N3 C73 C74 -9.1(6) .
C65 N3 C73 C74 155.5(4) .
C68 N3 C73 C78 170.7(4) .
C65 N3 C73 C78 -24.8(6) .
C42 N2 C48 C53 140.3(4) .
C40 N2 C48 C53 -49.9(5) .
C42 N2 C48 C49 -42.2(5) .
C40 N2 C48 C49 127.7(4) .
C6 C1 C2 C3 -0.2(5) .
N1 C1 C2 C3 -178.7(3) .
C47 C46 C45 C44 -1.1(7) .
C78 C73 C74 C75 -1.8(7) .
N3 C73 C74 C75 178.0(5) .
C93 C94 C95 C96 176.4(3) .
C12 C7 C8 C9 0.5(5) .
N1 C7 C8 C9 178.8(3) .
C1 C2 C3 C4 0.1(6) .
C2 C1 C6 C5 0.3(6) .
N1 C1 C6 C5 178.9(3) .
C74 C73 C78 C77 0.0(7) .
N3 C73 C78 C77 -179.8(5) .
C53 C48 C49 C50 -2.7(6) .
N2 C48 C49 C50 179.8(4) .
C111 C112 C113 C114 -177.1(4) .
C103 C104 C105 C106 178.0(4) .
C35 C85 C86 C87 -176.9(4) .
C42 C43 C44 C45 0.5(7) .
C46 C45 C44 C43 0.6(7) .
C1 C6 C5 C4 -0.5(6) .
C67 C68 C69 C70 0.6(6) .
N3 C68 C69 C70 178.0(4) .
C71 C70 C69 C68 0.4(7) .
C104 C105 C106 C107 -65.5(6) .
C69 C70 C71 C72 -1.6(8) .
C7 C8 C9 C10 -1.3(6) .
C7 C12 C11 C10 -1.4(7) .
C69 C68 C67 C72 -0.4(7) .
N3 C68 C67 C72 -177.9(5) .
C12 C11 C10 C9 0.6(7) .
C8 C9 C10 C11 0.7(7) .
C49 C48 C53 C52 0.2(8) .
N2 C48 C53 C52 177.8(5) .
C85 C86 C87 C88 163.0(5) .
C89 C88 C87 C86 57.9(9) .
C2 C3 C4 C5 -0.2(6) .
C6 C5 C4 C3 0.4(6) .
C70 C71 C72 C67 1.8(8) .
C68 C67 C72 C71 -0.8(8) .
C83 C82 C81 C80 170.8(6) .
C79 C80 C81 C82 -72.8(7) .
C105 C106 C107 C108 176.2(4) .
C73 C74 C75 C76 1.6(9) .
C74 C75 C76 C77 0.6(10) .
C75 C76 C77 C78 -2.4(10) .
C73 C78 C77 C76 2.1(9) .
C52 C51 C50 C49 1.6(9) .
C48 C49 C50 C51 1.8(7) .
C50 C51 C52 C53 -4.1(11) .
C48 C53 C52 C51 3.2(10) .
C115 C120 C119 C117 0.0 .
C120 C119 C117 C118 0.0 .
C119 C117 C118 C116 0.0 .
C117 C118 C116 C115 0.0 .
C118 C116 C115 C120 0.0 .
C118 C116 C115 C121 -179.0(8) .
C119 C120 C115 C116 0.0 .
C119 C120 C115 C121 179.1(7) .
C126 C122 C125 C127 0.0 .
C122 C125 C127 C124 0.0 .
C125 C127 C124 C123 0.0 .
C127 C124 C123 C126 0.0 .
C124 C123 C126 C122 0.0 .
C124 C123 C126 C128 171.2(5) .
C125 C122 C126 C123 0.0 .
C125 C122 C126 C128 -169.5(7) .
C17 C19 C97 C98 -55.0(4) .
C20 C19 C97 C98 58.8(4) .
C91 C19 C97 C98 -177.2(3) .
C19 C97 C98 C99 174.8(3) .
C97 C98 C99 C100 -177.8(6) .
C98 C99 C100 C101 173.5(6) .
C99 C100 C101 C102 -74.1(11) .
