#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:37:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179069 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/31/4303199.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_4303199
loop_
_publ_author_name
'Yang Zhou'
'Yuexing Zhang'
'Hailong Wang'
'Jianzhuang Jiang'
'Yongzhong Bian'
'Atsuya Muranaka'
'Nagao Kobayashi'
_publ_section_title
;
Mixed (Phthalocyaninato)(Porphyrinato) Rare Earth Double-Decker Complexes
with C4 Chirality: Synthesis, Resolution, and Absolute Configuration
Assignment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8925
_journal_page_last               8933
_journal_paper_doi               10.1021/ic9011795
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C128 H152 N16 O4 Y'
_chemical_formula_weight         2067.57
_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                96.307(2)
_cell_angle_beta                 103.4020(10)
_cell_angle_gamma                112.204(2)
_cell_formula_units_Z            2
_cell_length_a                   13.784(3)
_cell_length_b                   16.728(3)
_cell_length_c                   27.926(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5658(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.2078
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28398
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.77
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.9393
_exptl_absorpt_correction_T_min  0.9236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            collourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2206
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1342
_refine_ls_number_reflns         19780
_refine_ls_number_restraints     4585
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.2472
_refine_ls_R_factor_gt           0.1070
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_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          0.2750
_refine_ls_wR_factor_ref         0.3760
_reflns_number_gt                7539
_reflns_number_total             19780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9011795_si_001.cif
_cod_data_source_block           qq
_cod_original_cell_volume        5658.3(19)
_cod_database_code               4303199
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.47685(7) 0.26486(6) 0.74393(3) 0.0432(3) Uani 1 1 d U . .
O1 O 0.3937(7) 0.4654(6) 0.5651(3) 0.105(2) Uani 1 1 d U . .
O2 O 0.5787(7) 0.6385(5) 0.8827(3) 0.097(2) Uani 1 1 d U . .
O3 O 0.8926(6) 0.3018(5) 0.9201(3) 0.088(2) Uani 1 1 d U . .
O4 O 0.7338(6) 0.1534(5) 0.6061(2) 0.0840(19) Uani 1 1 d U . .
N1 N 0.5193(6) 0.3270(5) 0.6701(2) 0.0508(15) Uani 1 1 d U . .
N2 N 0.4542(6) 0.4427(5) 0.6733(3) 0.0632(17) Uani 1 1 d U . .
N3 N 0.5213(6) 0.4267(5) 0.7583(3) 0.0538(16) Uani 1 1 d U . .
N4 N 0.6014(6) 0.4727(5) 0.8491(3) 0.0555(16) Uani 1 1 d U . .
N5 N 0.6417(6) 0.3518(5) 0.8170(2) 0.0493(15) Uani 1 1 d U . .
N6 N 0.7530(6) 0.2704(5) 0.8150(3) 0.0565(17) Uani 1 1 d U . .
N7 N 0.6453(6) 0.2557(5) 0.7300(2) 0.0483(15) Uani 1 1 d U . .
N8 N 0.6040(6) 0.2392(5) 0.6401(3) 0.0606(17) Uani 1 1 d U . .
N9 N 0.3973(5) 0.2671(4) 0.8122(2) 0.0474(15) Uani 1 1 d U . .
N10 N 0.2990(5) 0.2634(5) 0.7072(2) 0.0478(15) Uani 1 1 d U . .
N11 N 0.3819(5) 0.1367(5) 0.6744(2) 0.0472(15) Uani 1 1 d U . .
N12 N 0.4784(5) 0.1386(4) 0.7793(2) 0.0471(15) Uani 1 1 d U . .
N13 N 0.0668(10) 0.5561(8) 0.8434(5) 0.135(3) Uani 1 1 d DU . .
H13A H 0.1198 0.6023 0.8673 0.163 Uiso 1 1 d R . .
N14 N -0.0333(7) 0.0859(6) 0.4178(3) 0.076(2) Uani 1 1 d U . .
H14B H -0.0856 0.0326 0.4164 0.091 Uiso 1 1 d R . .
N15 N 0.5703(9) -0.2487(6) 0.6400(4) 0.099(3) Uani 1 1 d U . .
H15A H 0.5317 -0.2927 0.6530 0.118 Uiso 1 1 d R . .
N16 N 0.5717(8) 0.1358(6) 1.0683(3) 0.091(3) Uani 1 1 d U . .
H16B H 0.5643 0.0796 1.0662 0.109 Uiso 1 1 d R . .
C1 C 0.5455(7) 0.2873(6) 0.6342(3) 0.0565(19) Uani 1 1 d U . .
C2 C 0.5108(8) 0.3097(7) 0.5863(3) 0.063(2) Uani 1 1 d U . .
C3 C 0.5207(8) 0.2838(7) 0.5399(4) 0.072(2) Uani 1 1 d U . .
H3 H 0.5507 0.2435 0.5346 0.086 Uiso 1 1 calc R . .
C4 C 0.4840(9) 0.3206(8) 0.5012(4) 0.085(3) Uani 1 1 d U . .
H4 H 0.4913 0.3059 0.4695 0.102 Uiso 1 1 calc R . .
C5 C 0.4373(10) 0.3779(8) 0.5089(4) 0.089(3) Uani 1 1 d U . .
H5 H 0.4109 0.4007 0.4824 0.107 Uiso 1 1 calc R . .
C6 C 0.4297(10) 0.4015(8) 0.5558(4) 0.081(2) Uani 1 1 d U . .
C7 C 0.4660(8) 0.3674(7) 0.5948(3) 0.063(2) Uani 1 1 d U . .
C8 C 0.4744(8) 0.3800(7) 0.6488(3) 0.061(2) Uani 1 1 d U . .
C09 C 0.0017(9) 0.0747(7) 0.3737(3) 0.078(3) Uani 1 1 d U . .
H09A H 0.0570 0.0515 0.3810 0.094 Uiso 1 1 calc R . .
H09B H 0.0346 0.1317 0.3654 0.094 Uiso 1 1 calc R . .
C9 C 0.4817(8) 0.4667(6) 0.7234(3) 0.058(2) Uani 1 1 d U . .
C010 C -0.0946(9) 0.0115(8) 0.3288(4) 0.090(3) Uani 1 1 d U . .
H113 H -0.1208 -0.0472 0.3358 0.108 Uiso 1 1 calc R . .
H111 H -0.1538 0.0304 0.3250 0.108 Uiso 1 1 calc R . .
C10 C 0.4790(8) 0.5475(7) 0.7478(4) 0.066(2) Uani 1 1 d U . .
C11 C 0.4454(9) 0.6096(7) 0.7285(4) 0.078(2) Uani 1 1 d U . .
H11 H 0.4169 0.6034 0.6940 0.094 Uiso 1 1 calc R . .
C011 C -0.0666(9) 0.0067(7) 0.2802(4) 0.084(3) Uani 1 1 d U . .
H109 H -0.0514 0.0630 0.2703 0.101 Uiso 1 1 calc R . .
H01D H -0.0005 -0.0035 0.2852 0.101 Uiso 1 1 calc R . .
C12 C 0.4568(10) 0.6808(8) 0.7631(4) 0.089(3) Uani 1 1 d U . .
H12 H 0.4343 0.7230 0.7517 0.107 Uiso 1 1 calc R . .
C012 C -0.1565(10) -0.0652(8) 0.2385(4) 0.100(4) Uani 1 1 d U . .
H01E H -0.1739 -0.1202 0.2500 0.120 Uiso 1 1 calc R . .
H01F H -0.2211 -0.0529 0.2334 0.120 Uiso 1 1 calc R . .
C013 C -0.1376(12) -0.0800(9) 0.1887(4) 0.109(4) Uani 1 1 d U . .
H01G H -0.0669 -0.0827 0.1941 0.131 Uiso 1 1 calc R . .
H01H H -0.1932 -0.1371 0.1689 0.131 Uiso 1 1 calc R . .
C13 C 0.5001(10) 0.6903(8) 0.8136(5) 0.090(3) Uani 1 1 d U . .
H13 H 0.5074 0.7397 0.8356 0.108 Uiso 1 1 calc R . .
C014 C -0.1395(12) -0.0130(9) 0.1595(4) 0.109(4) Uani 1 1 d U . .
H01I H -0.0792 0.0432 0.1775 0.130 Uiso 1 1 calc R . .
H01J H -0.2073 -0.0061 0.1565 0.130 Uiso 1 1 calc R . .
C14 C 0.5332(10) 0.6306(8) 0.8332(5) 0.084(2) Uani 1 1 d U . .
C15 C 0.5235(8) 0.5590(7) 0.7986(4) 0.066(2) Uani 1 1 d U . .
C015 C -0.1302(13) -0.0367(10) 0.1050(5) 0.132(5) Uani 1 1 d U . .
H01K H -0.0623 -0.0433 0.1078 0.159 Uiso 1 1 calc R . .
H01L H -0.1905 -0.0928 0.0868 0.159 Uiso 1 1 calc R . .
C016 C -0.1326(15) 0.0322(12) 0.0762(6) 0.181(8) Uani 1 1 d U . .
H112 H -0.1249 0.0162 0.0436 0.271 Uiso 1 1 calc R . .
H110 H -0.0733 0.0880 0.0942 0.271 Uiso 1 1 calc R . .
H108 H -0.2011 0.0371 0.0720 0.271 Uiso 1 1 calc R . .
C16 C 0.5485(8) 0.4801(6) 0.8049(3) 0.059(2) Uani 1 1 d U . .
C17 C 0.6466(7) 0.4145(6) 0.8540(3) 0.0532(19) Uani 1 1 d U . .
C017 C -0.0161(13) 0.5170(10) 0.8641(6) 0.141(4) Uani 1 1 d DU . .
H01M H 0.0096 0.4959 0.8933 0.169 Uiso 1 1 calc R . .
H01N H -0.0777 0.4680 0.8397 0.169 Uiso 1 1 calc R . .
C18 C 0.7202(7) 0.4220(6) 0.9026(3) 0.053(2) Uani 1 1 d U . .
C018 C -0.0502(13) 0.5995(10) 0.8803(7) 0.136(4) Uani 1 1 d U . .
H01O H -0.1024 0.5792 0.8992 0.164 Uiso 1 1 calc R . .
H01P H 0.0151 0.6478 0.9032 0.164 Uiso 1 1 calc R . .
C19 C 0.7471(8) 0.4744(6) 0.9504(3) 0.065(2) Uani 1 1 d U . .
H19 H 0.7153 0.5132 0.9563 0.078 Uiso 1 1 calc R . .
C019 C -0.0958(15) 0.6342(12) 0.8412(7) 0.160(5) Uani 1 1 d U . .
H01Q H -0.1560 0.5850 0.8162 0.193 Uiso 1 1 calc R . .
H01R H -0.0403 0.6612 0.8250 0.193 Uiso 1 1 calc R . .
C20 C 0.8252(9) 0.4646(7) 0.9887(4) 0.077(3) Uani 1 1 d U . .
H20 H 0.8461 0.4979 1.0212 0.092 Uiso 1 1 calc R . .
C020 C -0.1366(16) 0.6992(12) 0.8557(8) 0.173(5) Uani 1 1 d U . .
H107 H -0.0813 0.7427 0.8850 0.207 Uiso 1 1 calc R . .
H105 H -0.2014 0.6692 0.8659 0.207 Uiso 1 1 calc R . .
C21 C 0.8724(9) 0.4062(7) 0.9792(4) 0.075(3) Uani 1 1 d U . .
H21 H 0.9240 0.4017 1.0056 0.090 Uiso 1 1 calc R . .
C021 C -0.1660(17) 0.7484(14) 0.8152(8) 0.188(6) Uani 1 1 d U . .
H103 H -0.1064 0.7700 0.8005 0.226 Uiso 1 1 calc R . .
H02D H -0.2310 0.7073 0.7886 0.226 Uiso 1 1 calc R . .
C22 C 0.8446(8) 0.3545(7) 0.9314(4) 0.068(2) Uani 1 1 d U . .
C022 C -0.1864(17) 0.8225(13) 0.8353(8) 0.186(6) Uani 1 1 d U . .
H02E H -0.1212 0.8605 0.8627 0.223 Uiso 1 1 calc R . .
H02F H -0.2450 0.7985 0.8503 0.223 Uiso 1 1 calc R . .
C23 C 0.7657(7) 0.3621(6) 0.8929(3) 0.055(2) Uani 1 1 d U . .
C023 C -0.2148(19) 0.8802(15) 0.8042(9) 0.203(7) Uani 1 1 d U . .
H02G H -0.1599 0.9004 0.7867 0.244 Uiso 1 1 calc R . .
H02H H -0.2840 0.8436 0.7787 0.244 Uiso 1 1 calc R . .
C24 C 0.7186(7) 0.3225(6) 0.8389(3) 0.0509(19) Uani 1 1 d U . .
C024 C -0.2248(19) 0.9541(14) 0.8258(9) 0.223(9) Uani 1 1 d U . .
H106 H -0.2421 0.9845 0.8002 0.334 Uiso 1 1 calc R . .
H104 H -0.1569 0.9929 0.8507 0.334 Uiso 1 1 calc R . .
H102 H -0.2824 0.9362 0.8415 0.334 Uiso 1 1 calc R . .
C025 C 0.6699(10) 0.1870(8) 1.1073(4) 0.096(3) Uani 1 1 d U . .
H02I H 0.6783 0.2478 1.1139 0.115 Uiso 1 1 calc R . .
H02J H 0.7313 0.1865 1.0962 0.115 Uiso 1 1 calc R . .
C25 C 0.7237(7) 0.2437(6) 0.7649(3) 0.0549(19) Uani 1 1 d U . .
C26 C 0.7826(7) 0.2066(6) 0.7412(3) 0.062(2) Uani 1 1 d U . .
C026 C 0.6737(12) 0.1552(8) 1.1547(4) 0.110(4) Uani 1 1 d U . .
H02K H 0.6656 0.0945 1.1480 0.133 Uiso 1 1 calc R . .
H02L H 0.6117 0.1552 1.1655 0.133 Uiso 1 1 calc R . .
C27 C 0.8693(8) 0.1848(7) 0.7609(4) 0.073(2) Uani 1 1 d U . .
H27 H 0.8971 0.1906 0.7954 0.088 Uiso 1 1 calc R . .
C027 C 0.7764(13) 0.2086(10) 1.1967(5) 0.140(4) Uani 1 1 d U . .
H02M H 0.8370 0.2046 1.1862 0.168 Uiso 1 1 calc R . .
H02N H 0.7872 0.2700 1.2007 0.168 Uiso 1 1 calc R . .
C28 C 0.9112(9) 0.1544(8) 0.7270(4) 0.086(3) Uani 1 1 d U . .
H28 H 0.9711 0.1414 0.7391 0.103 Uiso 1 1 calc R . .
C028 C 0.7845(16) 0.1869(13) 1.2460(7) 0.183(6) Uani 1 1 d U . .
H02O H 0.7722 0.1251 1.2420 0.220 Uiso 1 1 calc R . .
H02P H 0.7251 0.1924 1.2570 0.220 Uiso 1 1 calc R . .
C29 C 0.8691(9) 0.1422(8) 0.6760(4) 0.087(3) Uani 1 1 d U . .
H29 H 0.8999 0.1202 0.6544 0.104 Uiso 1 1 calc R . .
C029 C 0.8884(17) 0.2394(14) 1.2872(7) 0.213(7) Uani 1 1 d DU . .
H02Q H 0.9398 0.2852 1.2757 0.256 Uiso 1 1 calc R . .
H02R H 0.9225 0.2020 1.3003 0.256 Uiso 1 1 calc R . .
C030 C 0.8504(14) 0.2787(16) 1.3260(6) 0.238(7) Uani 1 1 d DU . .
H03A H 0.8273 0.3221 1.3131 0.286 Uiso 1 1 calc R . .
H03B H 0.7862 0.2321 1.3298 0.286 Uiso 1 1 calc R . .
C30 C 0.7814(9) 0.1621(7) 0.6561(4) 0.074(2) Uani 1 1 d U . .
C31 C 0.7393(8) 0.1955(7) 0.6897(4) 0.064(2) Uani 1 1 d U . .
C031 C 0.9306(16) 0.3217(13) 1.3769(6) 0.247(8) Uani 1 1 d DU . .
H03C H 0.9411 0.3829 1.3847 0.296 Uiso 1 1 calc R . .
H101 H 1.0005 0.3218 1.3760 0.296 Uiso 1 1 calc R . .
C32 C 0.6540(7) 0.2286(6) 0.6847(3) 0.0568(19) Uani 1 1 d U . .
C032 C 0.898(2) 0.2785(17) 1.4191(7) 0.290(11) Uani 1 1 d DU . .
H03R H 0.9183 0.2297 1.4205 0.435 Uiso 1 1 calc R . .
H03S H 0.8201 0.2574 1.4129 0.435 Uiso 1 1 calc R . .
H03T H 0.9350 0.3210 1.4507 0.435 Uiso 1 1 calc R . .
C33 C 0.4339(7) 0.2495(6) 0.8581(3) 0.0479(18) Uani 1 1 d U . .
C033 C 0.6749(13) -0.2461(10) 0.6506(6) 0.130(4) Uani 1 1 d U . .
H100 H 0.7158 -0.2157 0.6854 0.156 Uiso 1 1 calc R . .
H03E H 0.7132 -0.2137 0.6290 0.156 Uiso 1 1 calc R . .
C34 C 0.4028(7) 0.2930(6) 0.8953(3) 0.056(2) Uani 1 1 d U . .
H34 H 0.4187 0.2922 0.9294 0.067 Uiso 1 1 calc R . .
C034 C 0.6674(15) -0.3424(11) 0.6417(7) 0.159(4) Uani 1 1 d U . .
H03F H 0.6149 -0.3758 0.6579 0.190 Uiso 1 1 calc R . .
H03G H 0.6349 -0.3671 0.6057 0.190 Uiso 1 1 calc R . .
C35 C 0.3475(8) 0.3342(6) 0.8722(3) 0.060(2) Uani 1 1 d U . .
H35 H 0.3181 0.3682 0.8872 0.072 Uiso 1 1 calc R . .
C035 C 0.7512(17) -0.3594(13) 0.6554(8) 0.190(5) Uani 1 1 d U . .
H03H H 0.7910 -0.3241 0.6894 0.228 Uiso 1 1 calc R . .
H03I H 0.7968 -0.3343 0.6344 0.228 Uiso 1 1 calc R . .
C36 C 0.3408(7) 0.3176(6) 0.8202(3) 0.0500(18) Uani 1 1 d U . .
C036 C 0.7519(17) -0.4469(14) 0.6566(9) 0.205(6) Uani 1 1 d U . .
H03J H 0.6904 -0.4785 0.6685 0.245 Uiso 1 1 calc R . .
H03K H 0.7318 -0.4759 0.6215 0.245 Uiso 1 1 calc R . .
C37 C 0.2756(7) 0.3405(6) 0.7820(3) 0.0520(18) Uani 1 1 d U . .
C037 C 0.828(2) -0.4656(16) 0.6789(10) 0.244(7) Uani 1 1 d DU . .
H03N H 0.8531 -0.4300 0.7129 0.292 Uiso 1 1 calc R . .
H03O H 0.8857 -0.4386 0.6640 0.292 Uiso 1 1 calc R . .
C38 C 0.2540(7) 0.3112(6) 0.7287(3) 0.0521(19) Uani 1 1 d U . .
C038 C 0.8345(18) -0.5453(16) 0.6862(9) 0.241(7) Uani 1 1 d DU . .
H03L H 0.8004 -0.5608 0.7125 0.290 Uiso 1 1 calc R . .
H03M H 0.7843 -0.5884 0.6556 0.290 Uiso 1 1 calc R . .
C39 C 0.1739(8) 0.3224(6) 0.6922(3) 0.062(2) Uani 1 1 d U . .
H39 H 0.1347 0.3551 0.6983 0.075 Uiso 1 1 calc R . .
C039 C 0.924(2) -0.5663(16) 0.6974(8) 0.259(8) Uani 1 1 d DU . .
H03P H 0.9044 -0.6171 0.7128 0.310 Uiso 1 1 calc R . .
H03Q H 0.9832 -0.5173 0.7229 0.310 Uiso 1 1 calc R . .
C40 C 0.1637(8) 0.2783(6) 0.6475(3) 0.064(2) Uani 1 1 d U . .
H40 H 0.1154 0.2737 0.6168 0.076 Uiso 1 1 calc R . .
C040 C 0.969(2) -0.5867(19) 0.6554(10) 0.307(12) Uani 1 1 d DU . .
H04A H 1.0366 -0.5915 0.6695 0.460 Uiso 1 1 calc R . .
H04B H 0.9823 -0.5400 0.6373 0.460 Uiso 1 1 calc R . .
H04C H 0.9170 -0.6416 0.6328 0.460 Uiso 1 1 calc R . .
C41 C 0.2423(7) 0.2380(6) 0.6552(3) 0.0514(19) Uani 1 1 d U . .
C42 C 0.2524(7) 0.1815(6) 0.6195(3) 0.0532(18) Uani 1 1 d U . .
C43 C 0.3169(7) 0.1339(6) 0.6288(3) 0.0476(18) Uani 1 1 d U . .
C44 C 0.3145(7) 0.0648(6) 0.5910(3) 0.057(2) Uani 1 1 d U . .
H44 H 0.2758 0.0492 0.5569 0.069 Uiso 1 1 calc R . .
C45 C 0.3777(7) 0.0281(6) 0.6140(3) 0.056(2) Uani 1 1 d U . .
H45 H 0.3938 -0.0157 0.5986 0.067 Uiso 1 1 calc R . .
C46 C 0.4164(7) 0.0688(6) 0.6671(3) 0.0522(19) Uani 1 1 d U . .
C47 C 0.4722(7) 0.0399(6) 0.7048(3) 0.0528(18) Uani 1 1 d U . .
C48 C 0.4976(7) 0.0728(6) 0.7576(3) 0.0524(19) Uani 1 1 d U . .
C49 C 0.5356(7) 0.0303(6) 0.7949(3) 0.058(2) Uani 1 1 d U . .
H49 H 0.5553 -0.0164 0.7891 0.069 Uiso 1 1 calc R . .
C50 C 0.5374(7) 0.0688(6) 0.8384(3) 0.056(2) Uani 1 1 d U . .
H50 H 0.5588 0.0544 0.8692 0.067 Uiso 1 1 calc R . .
C51 C 0.5006(7) 0.1381(6) 0.8307(3) 0.0507(19) Uani 1 1 d U . .
C52 C 0.4831(7) 0.1905(6) 0.8668(3) 0.0492(18) Uani 1 1 d U . .
C53 C 0.2166(8) 0.3917(7) 0.7983(4) 0.061(2) Uani 1 1 d U . .
C54 C 0.1349(9) 0.3578(7) 0.8192(4) 0.075(2) Uani 1 1 d U . .
H54 H 0.1141 0.3001 0.8237 0.090 Uiso 1 1 calc R . .
C55 C 0.0810(10) 0.4073(9) 0.8341(4) 0.092(3) Uani 1 1 d U . .
H55 H 0.0229 0.3813 0.8470 0.110 Uiso 1 1 calc R . .
C56 C 0.1115(11) 0.4910(9) 0.8300(5) 0.100(3) Uani 1 1 d U . .
C57 C 0.1927(11) 0.5270(9) 0.8074(5) 0.105(3) Uani 1 1 d U . .
H57 H 0.2135 0.5851 0.8036 0.126 Uiso 1 1 calc R . .
C58 C 0.2422(9) 0.4772(8) 0.7908(4) 0.084(2) Uani 1 1 d U . .
H58 H 0.2939 0.5009 0.7741 0.101 Uiso 1 1 calc R . .
C59 C 0.1791(7) 0.1611(6) 0.5661(3) 0.054(2) Uani 1 1 d U . .
C60 C 0.0660(7) 0.1230(6) 0.5552(3) 0.058(2) Uani 1 1 d U . .
H60 H 0.0354 0.1138 0.5815 0.069 Uiso 1 1 calc R . .
C61 C -0.0036(8) 0.0979(6) 0.5058(3) 0.063(2) Uani 1 1 d U . .
H61 H -0.0792 0.0705 0.4998 0.076 Uiso 1 1 calc R . .
C62 C 0.0389(8) 0.1134(7) 0.4666(3) 0.064(2) Uani 1 1 d U . .
C63 C 0.1504(8) 0.1533(6) 0.4765(3) 0.064(2) Uani 1 1 d U . .
H63 H 0.1798 0.1646 0.4499 0.077 Uiso 1 1 calc R . .
C64 C 0.2213(8) 0.1776(6) 0.5255(3) 0.064(2) Uani 1 1 d U . .
H64 H 0.2968 0.2049 0.5312 0.077 Uiso 1 1 calc R . .
C65 C 0.4999(8) -0.0347(6) 0.6885(3) 0.059(2) Uani 1 1 d U . .
C66 C 0.4183(9) -0.1181(7) 0.6656(4) 0.073(2) Uani 1 1 d U . .
H66 H 0.3455 -0.1269 0.6603 0.088 Uiso 1 1 calc R . .
C67 C 0.4408(11) -0.1893(8) 0.6502(4) 0.091(3) Uani 1 1 d U . .
H67 H 0.3839 -0.2448 0.6352 0.109 Uiso 1 1 calc R . .
C68 C 0.5511(10) -0.1767(8) 0.6575(4) 0.080(3) Uani 1 1 d U . .
C69 C 0.6295(10) -0.0963(8) 0.6796(4) 0.085(3) Uani 1 1 d U . .
H69 H 0.7026 -0.0859 0.6843 0.102 Uiso 1 1 calc R . .
C70 C 0.6031(9) -0.0268(7) 0.6960(4) 0.078(2) Uani 1 1 d U . .
H70 H 0.6603 0.0276 0.7130 0.093 Uiso 1 1 calc R . .
C71 C 0.5081(8) 0.1762(6) 0.9197(3) 0.0520(19) Uani 1 1 d U . .
C72 C 0.4442(8) 0.1002(6) 0.9321(3) 0.066(2) Uani 1 1 d U . .
H72 H 0.3844 0.0565 0.9072 0.079 Uiso 1 1 calc R . .
C73 C 0.4679(9) 0.0880(7) 0.9810(4) 0.075(3) Uani 1 1 d U . .
H73 H 0.4227 0.0363 0.9882 0.090 Uiso 1 1 calc R . .
C74 C 0.5547(9) 0.1490(7) 1.0190(3) 0.067(2) Uani 1 1 d U . .
C75 C 0.6191(9) 0.2271(7) 1.0085(3) 0.073(3) Uani 1 1 d U . .
H75 H 0.6780 0.2712 1.0337 0.088 Uiso 1 1 calc R . .
C76 C 0.5931(8) 0.2378(7) 0.9590(3) 0.065(2) Uani 1 1 d U . .
H76 H 0.6365 0.2905 0.9522 0.078 Uiso 1 1 calc R . .
C77 C 0.7892(12) 0.1158(9) 0.9474(6) 0.199(7) Uani 1 1 d DU . .
H77A H 0.7467 0.0766 0.9648 0.299 Uiso 1 1 calc R . .
H77B H 0.8289 0.0887 0.9329 0.299 Uiso 1 1 calc R . .
H77C H 0.7410 0.1276 0.9211 0.299 Uiso 1 1 calc R . .
C78 C 0.8690(11) 0.2016(9) 0.9841(5) 0.156(5) Uani 1 1 d DU . .
H78A H 0.8296 0.2296 0.9989 0.187 Uiso 1 1 calc R . .
H78B H 0.9177 0.1904 1.0109 0.187 Uiso 1 1 calc R . .
C79 C 0.9334(9) 0.2602(7) 0.9556(5) 0.108(3) Uani 1 1 d DU . .
H79 H 0.9876 0.3108 0.9825 0.129 Uiso 1 1 calc R . .
C80 C 1.0040(10) 0.2200(8) 0.9383(5) 0.135(4) Uani 1 1 d DU . .
H80A H 0.9704 0.1894 0.9031 0.162 Uiso 1 1 calc R . .
H80B H 1.0131 0.1779 0.9582 0.162 Uiso 1 1 calc R . .
C81 C 1.1133(10) 0.2952(11) 0.9452(8) 0.204(8) Uani 1 1 d DU . .
H81A H 1.1620 0.2721 0.9358 0.306 Uiso 1 1 calc R . .
H81B H 1.1442 0.3263 0.9799 0.306 Uiso 1 1 calc R . .
H81C H 1.1034 0.3350 0.9243 0.306 Uiso 1 1 calc R . .
C82 C 0.6059(9) -0.0338(9) 0.5489(6) 0.166(6) Uani 1 1 d DU . .
H82A H 0.5817 -0.0965 0.5459 0.248 Uiso 1 1 calc R . .
H82B H 0.5785 -0.0220 0.5168 0.248 Uiso 1 1 calc R . .
H82C H 0.5787 -0.0109 0.5733 0.248 Uiso 1 1 calc R . .
C83 C 0.7286(10) 0.0100(7) 0.5656(5) 0.131(4) Uani 1 1 d DU . .
H83A H 0.7565 -0.0136 0.5412 0.157 Uiso 1 1 calc R . .
H83B H 0.7567 -0.0021 0.5979 0.157 Uiso 1 1 calc R . .
C84 C 0.7668(9) 0.1082(7) 0.5702(4) 0.109(3) Uani 1 1 d DU . .
H84 H 0.8470 0.1356 0.5787 0.131 Uiso 1 1 calc R . .
C85 C 0.7193(11) 0.1250(8) 0.5201(4) 0.130(4) Uani 1 1 d DU . .
H85A H 0.6414 0.1088 0.5137 0.156 Uiso 1 1 calc R . .
H85B H 0.7299 0.0906 0.4930 0.156 Uiso 1 1 calc R . .
C86 C 0.7802(14) 0.2235(9) 0.5234(6) 0.181(7) Uani 1 1 d DU . .
H86A H 0.7551 0.2373 0.4917 0.272 Uiso 1 1 calc R . .
H86B H 0.8575 0.2390 0.5313 0.272 Uiso 1 1 calc R . .
H86C H 0.7664 0.2565 0.5494 0.272 Uiso 1 1 calc R . .
C87 C 0.6924(14) 0.8061(9) 0.9537(7) 0.211(8) Uani 1 1 d DU . .
H87A H 0.7455 0.8472 0.9838 0.317 Uiso 1 1 calc R . .
H87B H 0.6447 0.8315 0.9381 0.317 Uiso 1 1 calc R . .
H87C H 0.7294 0.7933 0.9308 0.317 Uiso 1 1 calc R . .
C88 C 0.6248(12) 0.7209(9) 0.9674(5) 0.161(5) Uani 1 1 d DU . .
H88A H 0.6705 0.6907 0.9793 0.193 Uiso 1 1 calc R . .
H88B H 0.5947 0.7339 0.9938 0.193 Uiso 1 1 calc R . .
C89 C 0.5346(9) 0.6642(7) 0.9208(4) 0.120(4) Uani 1 1 d DU . .
H89 H 0.4820 0.6891 0.9087 0.145 Uiso 1 1 calc R . .
C90 C 0.4825(12) 0.5730(8) 0.9341(6) 0.168(5) Uani 1 1 d DU . .
H90A H 0.4658 0.5257 0.9059 0.202 Uiso 1 1 calc R . .
H90B H 0.5327 0.5681 0.9632 0.202 Uiso 1 1 calc R . .
C91 C 0.3805(14) 0.5669(11) 0.9456(8) 0.204(8) Uani 1 1 d DU . .
H91A H 0.3460 0.5111 0.9542 0.307 Uiso 1 1 calc R . .
H91B H 0.3313 0.5716 0.9166 0.307 Uiso 1 1 calc R . .
H91C H 0.3980 0.6141 0.9735 0.307 Uiso 1 1 calc R . .
C92 C 0.1203(12) 0.3501(13) 0.5219(7) 0.223(8) Uani 1 1 d DU . .
H92A H 0.0611 0.3117 0.4928 0.334 Uiso 1 1 calc R . .
H92B H 0.0959 0.3866 0.5405 0.334 Uiso 1 1 calc R . .
H92C H 0.1439 0.3153 0.5430 0.334 Uiso 1 1 calc R . .
C93 C 0.2165(12) 0.4091(9) 0.5050(4) 0.145(4) Uani 1 1 d DU . .
H93A H 0.1988 0.4518 0.4883 0.175 Uiso 1 1 calc R . .
H93B H 0.2367 0.3741 0.4824 0.175 Uiso 1 1 calc R . .
C94 C 0.3090(11) 0.4552(9) 0.5554(6) 0.155(4) Uani 1 1 d DU . .
H94 H 0.2815 0.4167 0.5777 0.186 Uiso 1 1 calc R . .
C95 C 0.2904(15) 0.5382(10) 0.5741(5) 0.187(5) Uani 1 1 d DU . .
H95A H 0.2284 0.5222 0.5876 0.224 Uiso 1 1 calc R . .
H95B H 0.3552 0.5822 0.5997 0.224 Uiso 1 1 calc R . .
C96 C 0.267(2) 0.5719(13) 0.5249(8) 0.283(10) Uani 1 1 d DU . .
H96A H 0.2487 0.6212 0.5314 0.424 Uiso 1 1 calc R . .
H96B H 0.2068 0.5252 0.4994 0.424 Uiso 1 1 calc R . .
H96C H 0.3311 0.5902 0.5136 0.424 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 Y1 N10 74.2(2) . . ?
N9 Y1 N11 117.2(2) . . ?
N10 Y1 N11 74.2(2) . . ?
N9 Y1 N12 74.3(2) . . ?
N10 Y1 N12 116.6(2) . . ?
N11 Y1 N12 73.8(2) . . ?
N9 Y1 N5 78.2(2) . . ?
N10 Y1 N5 138.1(2) . . ?
N11 Y1 N5 147.5(2) . . ?
N12 Y1 N5 84.5(2) . . ?
N9 Y1 N1 147.8(2) . . ?
N10 Y1 N1 83.3(2) . . ?
N11 Y1 N1 76.9(2) . . ?
N12 Y1 N1 137.4(2) . . ?
N5 Y1 N1 105.7(2) . . ?
N9 Y1 N7 138.0(2) . . ?
N10 Y1 N7 147.6(2) . . ?
N11 Y1 N7 83.8(2) . . ?
N12 Y1 N7 78.2(2) . . ?
N5 Y1 N7 68.0(2) . . ?
N1 Y1 N7 68.4(2) . . ?
N9 Y1 N3 84.5(2) . . ?
N10 Y1 N3 78.4(2) . . ?
N11 Y1 N3 137.7(2) . . ?
N12 Y1 N3 148.4(2) . . ?
N5 Y1 N3 68.1(2) . . ?
N1 Y1 N3 68.3(2) . . ?
N7 Y1 N3 104.2(2) . . ?
C94 O1 C6 125.1(13) . . ?
C14 O2 C89 122.1(9) . . ?
C22 O3 C79 121.9(9) . . ?
C30 O4 C84 117.6(8) . . ?
C1 N1 C8 106.8(7) . . ?
C1 N1 Y1 124.1(6) . . ?
C8 N1 Y1 123.4(6) . . ?
C9 N2 C8 124.2(8) . . ?
C9 N3 C16 106.6(7) . . ?
C9 N3 Y1 124.5(6) . . ?
C16 N3 Y1 124.2(6) . . ?
C16 N4 C17 123.2(7) . . ?
C17 N5 C24 105.4(7) . . ?
C17 N5 Y1 123.8(5) . . ?
C24 N5 Y1 125.3(5) . . ?
C24 N6 C25 124.4(7) . . ?
C32 N7 C25 106.0(7) . . ?
C32 N7 Y1 124.4(5) . . ?
C25 N7 Y1 125.4(5) . . ?
C1 N8 C32 124.6(8) . . ?
C33 N9 C36 105.7(7) . . ?
C33 N9 Y1 125.2(5) . . ?
C36 N9 Y1 124.6(5) . . ?
C38 N10 C41 106.3(6) . . ?
C38 N10 Y1 125.7(5) . . ?
C41 N10 Y1 124.9(5) . . ?
C43 N11 C46 106.8(6) . . ?
C43 N11 Y1 125.1(5) . . ?
C46 N11 Y1 124.0(5) . . ?
C48 N12 C51 106.2(7) . . ?
C48 N12 Y1 125.0(5) . . ?
C51 N12 Y1 124.9(5) . . ?
C017 N13 C56 108.9(13) . . ?
C017 N13 H13A 107.0 . . ?
C56 N13 H13A 109.1 . . ?
C62 N14 C09 122.3(8) . . ?
C62 N14 H14B 106.1 . . ?
C09 N14 H14B 105.3 . . ?
C033 N15 C68 122.1(11) . . ?
C033 N15 H15A 106.0 . . ?
C68 N15 H15A 105.1 . . ?
C74 N16 C025 122.9(10) . . ?
C74 N16 H16B 106.3 . . ?
C025 N16 H16B 105.1 . . ?
N1 C1 N8 126.9(8) . . ?
N1 C1 C2 111.1(8) . . ?
N8 C1 C2 121.7(8) . . ?
C7 C2 C3 122.6(9) . . ?
C7 C2 C1 106.7(8) . . ?
C3 C2 C1 130.6(10) . . ?
C2 C3 C4 117.1(10) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
C5 C4 C3 121.1(11) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.4(11) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
O1 C6 C5 119.7(11) . . ?
O1 C6 C7 119.1(10) . . ?
C5 C6 C7 121.0(11) . . ?
C2 C7 C6 118.7(10) . . ?
C2 C7 C8 105.7(8) . . ?
C6 C7 C8 135.5(10) . . ?
N2 C8 N1 126.5(8) . . ?
N2 C8 C7 123.4(8) . . ?
N1 C8 C7 109.5(8) . . ?
N14 C09 C010 111.2(9) . . ?
N14 C09 H09A 109.4 . . ?
C010 C09 H09A 109.4 . . ?
N14 C09 H09B 109.4 . . ?
C010 C09 H09B 109.4 . . ?
H09A C09 H09B 108.0 . . ?
N2 C9 N3 127.7(8) . . ?
N2 C9 C10 121.1(8) . . ?
N3 C9 C10 111.1(8) . . ?
C011 C010 C09 113.7(9) . . ?
C011 C010 H113 108.8 . . ?
C09 C010 H113 108.8 . . ?
C011 C010 H111 108.8 . . ?
C09 C010 H111 108.8 . . ?
H113 C010 H111 107.7 . . ?
C15 C10 C11 120.8(9) . . ?
C15 C10 C9 106.9(8) . . ?
C11 C10 C9 132.2(9) . . ?
C12 C11 C10 116.8(10) . . ?
C12 C11 H11 121.6 . . ?
C10 C11 H11 121.6 . . ?
C012 C011 C010 112.6(10) . . ?
C012 C011 H109 109.1 . . ?
C010 C011 H109 109.1 . . ?
C012 C011 H01D 109.1 . . ?
C010 C011 H01D 109.1 . . ?
H109 C011 H01D 107.8 . . ?
C13 C12 C11 121.4(11) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C013 C012 C011 118.2(11) . . ?
C013 C012 H01E 107.8 . . ?
C011 C012 H01E 107.8 . . ?
C013 C012 H01F 107.8 . . ?
C011 C012 H01F 107.8 . . ?
H01E C012 H01F 107.1 . . ?
C014 C013 C012 115.3(12) . . ?
C014 C013 H01G 108.5 . . ?
C012 C013 H01G 108.5 . . ?
C014 C013 H01H 108.5 . . ?
C012 C013 H01H 108.5 . . ?
H01G C013 H01H 107.5 . . ?
C14 C13 C12 122.7(11) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C013 C014 C015 113.1(12) . . ?
C013 C014 H01I 109.0 . . ?
C015 C014 H01I 109.0 . . ?
C013 C014 H01J 109.0 . . ?
C015 C014 H01J 109.0 . . ?
H01I C014 H01J 107.8 . . ?
O2 C14 C13 124.6(10) . . ?
O2 C14 C15 118.8(10) . . ?
C13 C14 C15 116.5(11) . . ?
C10 C15 C14 121.8(9) . . ?
C10 C15 C16 105.7(8) . . ?
C14 C15 C16 132.5(9) . . ?
C016 C015 C014 112.0(14) . . ?
C016 C015 H01K 109.2 . . ?
C014 C015 H01K 109.2 . . ?
C016 C015 H01L 109.2 . . ?
C014 C015 H01L 109.2 . . ?
H01K C015 H01L 107.9 . . ?
C015 C016 H112 109.5 . . ?
C015 C016 H110 109.5 . . ?
H112 C016 H110 109.5 . . ?
C015 C016 H108 109.5 . . ?
H112 C016 H108 109.5 . . ?
H110 C016 H108 109.5 . . ?
N4 C16 N3 127.5(8) . . ?
N4 C16 C15 122.4(8) . . ?
N3 C16 C15 109.6(8) . . ?
N4 C17 N5 127.7(8) . . ?
N4 C17 C18 119.2(8) . . ?
N5 C17 C18 112.7(8) . . ?
N13 C017 C018 102.7(12) . . ?
N13 C017 H01M 111.2 . . ?
C018 C017 H01M 111.2 . . ?
N13 C017 H01N 111.2 . . ?
C018 C017 H01N 111.2 . . ?
H01M C017 H01N 109.1 . . ?
C19 C18 C23 123.2(8) . . ?
C19 C18 C17 132.1(9) . . ?
C23 C18 C17 104.7(7) . . ?
C019 C018 C017 118.1(15) . . ?
C019 C018 H01O 107.8 . . ?
C017 C018 H01O 107.8 . . ?
C019 C018 H01P 107.8 . . ?
C017 C018 H01P 107.8 . . ?
H01O C018 H01P 107.1 . . ?
C18 C19 C20 115.5(9) . . ?
C18 C19 H19 122.3 . . ?
C20 C19 H19 122.3 . . ?
C018 C019 C020 117.1(18) . . ?
C018 C019 H01Q 108.0 . . ?
C020 C019 H01Q 108.0 . . ?
C018 C019 H01R 108.0 . . ?
C020 C019 H01R 108.0 . . ?
H01Q C019 H01R 107.3 . . ?
C21 C20 C19 121.6(10) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C019 C020 C021 116.4(19) . . ?
C019 C020 H107 108.2 . . ?
C021 C020 H107 108.2 . . ?
C019 C020 H105 108.2 . . ?
C021 C020 H105 108.2 . . ?
H107 C020 H105 107.4 . . ?
C22 C21 C20 122.1(9) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C022 C021 C020 112.7(19) . . ?
C022 C021 H103 109.1 . . ?
C020 C021 H103 109.1 . . ?
C022 C021 H02D 109.1 . . ?
C020 C021 H02D 109.1 . . ?
H103 C021 H02D 107.8 . . ?
O3 C22 C21 123.9(9) . . ?
O3 C22 C23 118.8(9) . . ?
C21 C22 C23 117.2(10) . . ?
C021 C022 C023 123(2) . . ?
C021 C022 H02E 106.6 . . ?
C023 C022 H02E 106.6 . . ?
C021 C022 H02F 106.6 . . ?
C023 C022 H02F 106.6 . . ?
H02E C022 H02F 106.5 . . ?
C22 C23 C18 120.3(9) . . ?
C22 C23 C24 133.4(9) . . ?
C18 C23 C24 106.2(7) . . ?
C024 C023 C022 121(2) . . ?
C024 C023 H02G 107.1 . . ?
C022 C023 H02G 107.1 . . ?
C024 C023 H02H 107.1 . . ?
C022 C023 H02H 107.1 . . ?
H02G C023 H02H 106.8 . . ?
N6 C24 N5 126.2(7) . . ?
N6 C24 C23 122.9(8) . . ?
N5 C24 C23 110.8(7) . . ?
C023 C024 H106 109.5 . . ?
C023 C024 H104 109.5 . . ?
H106 C024 H104 109.5 . . ?
C023 C024 H102 109.5 . . ?
H106 C024 H102 109.5 . . ?
H104 C024 H102 109.5 . . ?
N16 C025 C026 113.3(11) . . ?
N16 C025 H02I 108.9 . . ?
C026 C025 H02I 108.9 . . ?
N16 C025 H02J 108.9 . . ?
C026 C025 H02J 108.9 . . ?
H02I C025 H02J 107.7 . . ?
N6 C25 N7 127.0(8) . . ?
N6 C25 C26 121.5(8) . . ?
N7 C25 C26 111.2(8) . . ?
C31 C26 C27 121.5(9) . . ?
C31 C26 C25 106.8(8) . . ?
C27 C26 C25 131.6(9) . . ?
C025 C026 C027 114.3(12) . . ?
C025 C026 H02K 108.7 . . ?
C027 C026 H02K 108.7 . . ?
C025 C026 H02L 108.7 . . ?
C027 C026 H02L 108.7 . . ?
H02K C026 H02L 107.6 . . ?
C28 C27 C26 116.5(10) . . ?
C28 C27 H27 121.8 . . ?
C26 C27 H27 121.8 . . ?
C028 C027 C026 118.5(15) . . ?
C028 C027 H02M 107.7 . . ?
C026 C027 H02M 107.7 . . ?
C028 C027 H02N 107.7 . . ?
C026 C027 H02N 107.7 . . ?
H02M C027 H02N 107.1 . . ?
C27 C28 C29 122.9(10) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C027 C028 C029 117.8(18) . . ?
C027 C028 H02O 107.8 . . ?
C029 C028 H02O 107.8 . . ?
C027 C028 H02P 107.8 . . ?
C029 C028 H02P 107.8 . . ?
H02O C028 H02P 107.2 . . ?
C28 C29 C30 120.8(9) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C028 C029 C030 102.6(16) . . ?
C028 C029 H02Q 111.2 . . ?
C030 C029 H02Q 111.2 . . ?
C028 C029 H02R 111.3 . . ?
C030 C029 H02R 111.3 . . ?
H02Q C029 H02R 109.2 . . ?
C031 C030 C029 117.0(11) . . ?
C031 C030 H03A 108.1 . . ?
C029 C030 H03A 108.1 . . ?
C031 C030 H03B 108.0 . . ?
C029 C030 H03B 108.0 . . ?
H03A C030 H03B 107.3 . . ?
O4 C30 C31 116.6(9) . . ?
O4 C30 C29 125.8(9) . . ?
C31 C30 C29 117.6(9) . . ?
C30 C31 C26 120.7(9) . . ?
C30 C31 C32 134.6(9) . . ?
C26 C31 C32 104.7(8) . . ?
C030 C031 C032 114.9(10) . . ?
C030 C031 H03C 108.5 . . ?
C032 C031 H03C 108.6 . . ?
C030 C031 H101 108.6 . . ?
C032 C031 H101 108.6 . . ?
H03C C031 H101 107.5 . . ?
N8 C32 N7 126.9(8) . . ?
N8 C32 C31 121.3(8) . . ?
N7 C32 C31 111.3(8) . . ?
C031 C032 H03R 109.5 . . ?
C031 C032 H03S 109.5 . . ?
H03R C032 H03S 109.5 . . ?
C031 C032 H03T 109.5 . . ?
H03R C032 H03T 109.5 . . ?
H03S C032 H03T 109.5 . . ?
N9 C33 C52 125.7(7) . . ?
N9 C33 C34 109.2(7) . . ?
C52 C33 C34 124.7(8) . . ?
N15 C033 C034 109.7(13) . . ?
N15 C033 H100 109.7 . . ?
C034 C033 H100 109.7 . . ?
N15 C033 H03E 109.7 . . ?
C034 C033 H03E 109.7 . . ?
H100 C033 H03E 108.2 . . ?
C35 C34 C33 107.5(8) . . ?
C35 C34 H34 126.2 . . ?
C33 C34 H34 126.2 . . ?
C035 C034 C033 122.5(18) . . ?
C035 C034 H03F 106.7 . . ?
C033 C034 H03F 106.7 . . ?
C035 C034 H03G 106.7 . . ?
C033 C034 H03G 106.7 . . ?
H03F C034 H03G 106.6 . . ?
C34 C35 C36 108.0(8) . . ?
C34 C35 H35 126.0 . . ?
C36 C35 H35 126.0 . . ?
C034 C035 C036 127(2) . . ?
C034 C035 H03H 105.5 . . ?
C036 C035 H03H 105.5 . . ?
C034 C035 H03I 105.5 . . ?
C036 C035 H03I 105.5 . . ?
H03H C035 H03I 106.1 . . ?
N9 C36 C37 125.5(7) . . ?
N9 C36 C35 109.4(7) . . ?
C37 C36 C35 124.7(8) . . ?
C037 C036 C035 129(2) . . ?
C037 C036 H03J 105.0 . . ?
C035 C036 H03J 105.0 . . ?
C037 C036 H03K 105.1 . . ?
C035 C036 H03K 105.1 . . ?
H03J C036 H03K 105.9 . . ?
C36 C37 C38 124.9(7) . . ?
C36 C37 C53 117.1(8) . . ?
C38 C37 C53 117.7(7) . . ?
C036 C037 C038 134(3) . . ?
C036 C037 H03N 103.8 . . ?
C038 C037 H03N 103.8 . . ?
C036 C037 H03O 103.8 . . ?
C038 C037 H03O 103.8 . . ?
H03N C037 H03O 105.4 . . ?
N10 C38 C39 111.2(8) . . ?
N10 C38 C37 125.7(7) . . ?
C39 C38 C37 122.9(8) . . ?
C039 C038 C037 131(2) . . ?
C039 C038 H03L 104.6 . . ?
C037 C038 H03L 104.6 . . ?
C039 C038 H03M 104.6 . . ?
C037 C038 H03M 104.6 . . ?
H03L C038 H03M 105.7 . . ?
C40 C39 C38 108.2(8) . . ?
C40 C39 H39 125.9 . . ?
C38 C39 H39 125.9 . . ?
C038 C039 C040 119.1(17) . . ?
C038 C039 H03P 107.6 . . ?
C040 C039 H03P 107.5 . . ?
C038 C039 H03Q 107.6 . . ?
C040 C039 H03Q 107.5 . . ?
H03P C039 H03Q 107.0 . . ?
C39 C40 C41 107.6(8) . . ?
C39 C40 H40 126.2 . . ?
C41 C40 H40 126.2 . . ?
C039 C040 H04A 109.5 . . ?
C039 C040 H04B 109.5 . . ?
H04A C040 H04B 109.5 . . ?
C039 C040 H04C 109.5 . . ?
H04A C040 H04C 109.5 . . ?
H04B C040 H04C 109.5 . . ?
C42 C41 N10 126.8(7) . . ?
C42 C41 C40 126.4(8) . . ?
N10 C41 C40 106.6(7) . . ?
C41 C42 C43 125.5(8) . . ?
C41 C42 C59 117.3(7) . . ?
C43 C42 C59 116.8(7) . . ?
N11 C43 C42 126.7(7) . . ?
N11 C43 C44 108.7(7) . . ?
C42 C43 C44 124.3(7) . . ?
C45 C44 C43 108.1(8) . . ?
C45 C44 H44 126.0 . . ?
C43 C44 H44 126.0 . . ?
C44 C45 C46 107.3(8) . . ?
C44 C45 H45 126.4 . . ?
C46 C45 H45 126.4 . . ?
C47 C46 N11 126.3(7) . . ?
C47 C46 C45 124.7(8) . . ?
N11 C46 C45 108.9(7) . . ?
C46 C47 C48 124.3(8) . . ?
C46 C47 C65 117.4(8) . . ?
C48 C47 C65 118.1(7) . . ?
N12 C48 C47 126.7(7) . . ?
N12 C48 C49 110.3(8) . . ?
C47 C48 C49 122.6(8) . . ?
C50 C49 C48 107.7(8) . . ?
C50 C49 H49 126.1 . . ?
C48 C49 H49 126.1 . . ?
C49 C50 C51 108.2(8) . . ?
C49 C50 H50 125.9 . . ?
C51 C50 H50 125.9 . . ?
C52 C51 N12 125.8(7) . . ?
C52 C51 C50 126.5(8) . . ?
N12 C51 C50 107.6(7) . . ?
C51 C52 C33 126.4(7) . . ?
C51 C52 C71 117.0(7) . . ?
C33 C52 C71 116.2(7) . . ?
C54 C53 C58 117.0(9) . . ?
C54 C53 C37 122.8(9) . . ?
C58 C53 C37 120.1(9) . . ?
C53 C54 C55 121.5(11) . . ?
C53 C54 H54 119.2 . . ?
C55 C54 H54 119.2 . . ?
C56 C55 C54 120.8(12) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C57 119.1(12) . . ?
C55 C56 N13 130.2(13) . . ?
C57 C56 N13 110.6(12) . . ?
C58 C57 C56 120.0(13) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C53 121.2(12) . . ?
C57 C58 H58 119.4 . . ?
C53 C58 H58 119.4 . . ?
C60 C59 C64 116.8(8) . . ?
C60 C59 C42 121.0(8) . . ?
C64 C59 C42 122.2(8) . . ?
C59 C60 C61 122.2(9) . . ?
C59 C60 H60 118.9 . . ?
C61 C60 H60 118.9 . . ?
C62 C61 C60 120.2(9) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 118.7(8) . . ?
C61 C62 N14 118.5(9) . . ?
C63 C62 N14 122.8(9) . . ?
C62 C63 C64 121.9(9) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 H63 119.1 . . ?
C59 C64 C63 120.2(9) . . ?
C59 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C70 C65 C66 115.8(9) . . ?
C70 C65 C47 123.4(9) . . ?
C66 C65 C47 120.8(9) . . ?
C65 C66 C67 122.4(10) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 H66 118.8 . . ?
C66 C67 C68 119.4(11) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C69 C68 N15 124.2(11) . . ?
C69 C68 C67 118.0(10) . . ?
N15 C68 C67 117.8(11) . . ?
C68 C69 C70 120.7(11) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C65 C70 C69 123.6(11) . . ?
C65 C70 H70 118.2 . . ?
C69 C70 H70 118.2 . . ?
C76 C71 C72 115.4(8) . . ?
C76 C71 C52 123.1(9) . . ?
C72 C71 C52 121.6(8) . . ?
C71 C72 C73 121.0(9) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C74 C73 C72 122.4(10) . . ?
C74 C73 H73 118.8 . . ?
C72 C73 H73 118.8 . . ?
C73 C74 C75 118.4(9) . . ?
C73 C74 N16 120.2(10) . . ?
C75 C74 N16 121.1(9) . . ?
C74 C75 C76 117.9(9) . . ?
C74 C75 H75 121.1 . . ?
C76 C75 H75 121.1 . . ?
C71 C76 C75 124.9(10) . . ?
C71 C76 H76 117.6 . . ?
C75 C76 H76 117.6 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C77 107.8(8) . . ?
C79 C78 H78A 110.1 . . ?
C77 C78 H78A 110.1 . . ?
C79 C78 H78B 110.2 . . ?
C77 C78 H78B 110.2 . . ?
H78A C78 H78B 108.5 . . ?
O3 C79 C78 125.4(10) . . ?
O3 C79 C80 112.5(10) . . ?
C78 C79 C80 108.8(8) . . ?
O3 C79 H79 102.2 . . ?
C78 C79 H79 102.2 . . ?
C80 C79 H79 102.2 . . ?
C79 C80 C81 106.7(8) . . ?
C79 C80 H80A 110.4 . . ?
C81 C80 H80A 110.4 . . ?
C79 C80 H80B 110.4 . . ?
C81 C80 H80B 110.4 . . ?
H80A C80 H80B 108.6 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C82 C83 C84 109.6(8) . . ?
C82 C83 H83A 109.8 . . ?
C84 C83 H83A 109.8 . . ?
C82 C83 H83B 109.8 . . ?
C84 C83 H83B 109.8 . . ?
H83A C83 H83B 108.2 . . ?
O4 C84 C83 116.3(9) . . ?
O4 C84 C85 105.2(9) . . ?
C83 C84 C85 108.7(7) . . ?
O4 C84 H84 108.8 . . ?
C83 C84 H84 108.8 . . ?
C85 C84 H84 108.8 . . ?
C84 C85 C86 106.2(8) . . ?
C84 C85 H85A 110.5 . . ?
C86 C85 H85A 110.5 . . ?
C84 C85 H85B 110.5 . . ?
C86 C85 H85B 110.5 . . ?
H85A C85 H85B 108.7 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C87 107.3(8) . . ?
C89 C88 H88A 110.2 . . ?
C87 C88 H88A 110.2 . . ?
C89 C88 H88B 110.3 . . ?
C87 C88 H88B 110.2 . . ?
H88A C88 H88B 108.5 . . ?
O2 C89 C88 110.5(11) . . ?
O2 C89 C90 98.6(10) . . ?
C88 C89 C90 104.9(8) . . ?
O2 C89 H89 113.8 . . ?
C88 C89 H89 113.8 . . ?
C90 C89 H89 113.8 . . ?
C91 C90 C89 107.2(8) . . ?
C91 C90 H90A 110.3 . . ?
C89 C90 H90A 110.3 . . ?
C91 C90 H90B 110.2 . . ?
C89 C90 H90B 110.3 . . ?
H90A C90 H90B 108.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.4 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C92 C93 C94 102.7(8) . . ?
C92 C93 H93A 111.2 . . ?
C94 C93 H93A 111.2 . . ?
C92 C93 H93B 111.2 . . ?
C94 C93 H93B 111.2 . . ?
H93A C93 H93B 109.1 . . ?
O1 C94 C93 130.0(16) . . ?
O1 C94 C95 114.4(13) . . ?
C93 C94 C95 103.4(7) . . ?
O1 C94 H94 101.6 . . ?
C93 C94 H94 101.6 . . ?
C95 C94 H94 101.6 . . ?
C96 C95 C94 102.0(8) . . ?
C96 C95 H95A 111.4 . . ?
C94 C95 H95A 111.4 . . ?
C96 C95 H95B 111.4 . . ?
C94 C95 H95B 111.4 . . ?
H95A C95 H95B 109.2 . . ?
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 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N9 2.414(7) . ?
Y1 N10 2.417(7) . ?
Y1 N11 2.422(7) . ?
Y1 N12 2.433(7) . ?
Y1 N5 2.478(7) . ?
Y1 N1 2.498(7) . ?
Y1 N7 2.498(6) . ?
Y1 N3 2.502(7) . ?
O1 C94 1.077(13) . ?
O1 C6 1.361(12) . ?
O2 C14 1.348(12) . ?
O2 C89 1.444(14) . ?
O3 C22 1.338(11) . ?
O3 C79 1.404(12) . ?
O4 C30 1.364(11) . ?
O4 C84 1.446(12) . ?
N1 C1 1.333(10) . ?
N1 C8 1.373(11) . ?
N2 C9 1.333(11) . ?
N2 C8 1.341(11) . ?
N3 C9 1.367(10) . ?
N3 C16 1.377(11) . ?
N4 C16 1.325(11) . ?
N4 C17 1.343(10) . ?
N5 C17 1.360(10) . ?
N5 C24 1.377(10) . ?
N6 C24 1.327(10) . ?
N6 C25 1.334(10) . ?
N7 C32 1.344(10) . ?
N7 C25 1.370(10) . ?
N8 C1 1.336(10) . ?
N8 C32 1.343(11) . ?
N9 C33 1.371(10) . ?
N9 C36 1.379(10) . ?
N10 C38 1.351(10) . ?
N10 C41 1.412(10) . ?
N11 C43 1.362(9) . ?
N11 C46 1.400(10) . ?
N12 C48 1.340(10) . ?
N12 C51 1.398(10) . ?
N13 C017 1.375(13) . ?
N13 C56 1.494(15) . ?
N13 H13A 0.9000 . ?
N14 C62 1.395(11) . ?
N14 C09 1.441(12) . ?
N14 H14B 0.9000 . ?
N15 C033 1.385(15) . ?
N15 C68 1.391(12) . ?
N15 H15A 0.9000 . ?
N16 C74 1.398(11) . ?
N16 C025 1.410(13) . ?
N16 H16B 0.9000 . ?
C1 C2 1.452(12) . ?
C2 C7 1.356(12) . ?
C2 C3 1.374(12) . ?
C3 C4 1.390(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.365(13) . ?
C7 C8 1.469(12) . ?
C09 C010 1.526(13) . ?
C09 H09A 0.9700 . ?
C09 H09B 0.9700 . ?
C9 C10 1.464(12) . ?
C010 C011 1.498(14) . ?
C010 H113 0.9700 . ?
C010 H111 0.9700 . ?
C10 C15 1.367(13) . ?
C10 C11 1.399(12) . ?
C11 C12 1.382(14) . ?
C11 H11 0.9300 . ?
C011 C012 1.494(14) . ?
C011 H109 0.9700 . ?
C011 H01D 0.9700 . ?
C12 C13 1.365(14) . ?
C12 H12 0.9300 . ?
C012 C013 1.486(15) . ?
C012 H01E 0.9700 . ?
C012 H01F 0.9700 . ?
C013 C014 1.462(16) . ?
C013 H01G 0.9700 . ?
C013 H01H 0.9700 . ?
C13 C14 1.361(14) . ?
C13 H13 0.9300 . ?
C014 C015 1.575(17) . ?
C014 H01I 0.9700 . ?
C014 H01J 0.9700 . ?
C14 C15 1.398(14) . ?
C15 C16 1.503(12) . ?
C015 C016 1.483(19) . ?
C015 H01K 0.9700 . ?
C015 H01L 0.9700 . ?
C016 H112 0.9600 . ?
C016 H110 0.9600 . ?
C016 H108 0.9600 . ?
C17 C18 1.455(11) . ?
C017 C018 1.667(19) . ?
C017 H01M 0.9700 . ?
C017 H01N 0.9700 . ?
C18 C19 1.397(12) . ?
C18 C23 1.402(12) . ?
C018 C019 1.42(2) . ?
C018 H01O 0.9700 . ?
C018 H01P 0.9700 . ?
C19 C20 1.404(13) . ?
C19 H19 0.9300 . ?
C019 C020 1.460(19) . ?
C019 H01Q 0.9700 . ?
C019 H01R 0.9700 . ?
C20 C21 1.397(13) . ?
C20 H20 0.9300 . ?
C020 C021 1.54(2) . ?
C020 H107 0.9700 . ?
C020 H105 0.9700 . ?
C21 C22 1.391(13) . ?
C21 H21 0.9300 . ?
C021 C022 1.45(2) . ?
C021 H103 0.9700 . ?
C021 H02D 0.9700 . ?
C22 C23 1.396(12) . ?
C022 C023 1.47(2) . ?
C022 H02E 0.9700 . ?
C022 H02F 0.9700 . ?
C23 C24 1.462(11) . ?
C023 C024 1.38(2) . ?
C023 H02G 0.9700 . ?
C023 H02H 0.9700 . ?
C024 H106 0.9600 . ?
C024 H104 0.9600 . ?
C024 H102 0.9600 . ?
C025 C026 1.477(14) . ?
C025 H02I 0.9700 . ?
C025 H02J 0.9700 . ?
C25 C26 1.422(12) . ?
C26 C31 1.385(12) . ?
C26 C27 1.391(12) . ?
C026 C027 1.491(17) . ?
C026 H02K 0.9700 . ?
C026 H02L 0.9700 . ?
C27 C28 1.365(13) . ?
C27 H27 0.9300 . ?
C027 C028 1.45(2) . ?
C027 H02M 0.9700 . ?
C027 H02N 0.9700 . ?
C28 C29 1.367(14) . ?
C28 H28 0.9300 . ?
C028 C029 1.49(2) . ?
C028 H02O 0.9700 . ?
C028 H02P 0.9700 . ?
C29 C30 1.383(13) . ?
C29 H29 0.9300 . ?
C029 C030 1.498(9) . ?
C029 H02Q 0.9700 . ?
C029 H02R 0.9700 . ?
C030 C031 1.485(9) . ?
C030 H03A 0.9700 . ?
C030 H03B 0.9700 . ?
C30 C31 1.382(12) . ?
C31 C32 1.464(12) . ?
C031 C032 1.518(9) . ?
C031 H03C 0.9700 . ?
C031 H101 0.9700 . ?
C032 H03R 0.9600 . ?
C032 H03S 0.9600 . ?
C032 H03T 0.9600 . ?
C33 C52 1.405(11) . ?
C33 C34 1.438(11) . ?
C033 C034 1.562(18) . ?
C033 H100 0.9700 . ?
C033 H03E 0.9700 . ?
C34 C35 1.319(11) . ?
C34 H34 0.9300 . ?
C034 C035 1.28(2) . ?
C034 H03F 0.9700 . ?
C034 H03G 0.9700 . ?
C35 C36 1.423(11) . ?
C35 H35 0.9300 . ?
C035 C036 1.47(2) . ?
C035 H03H 0.9700 . ?
C035 H03I 0.9700 . ?
C36 C37 1.412(11) . ?
C036 C037 1.25(2) . ?
C036 H03J 0.9700 . ?
C036 H03K 0.9700 . ?
C37 C38 1.439(11) . ?
C37 C53 1.488(11) . ?
C037 C038 1.40(2) . ?
C037 H03N 0.9700 . ?
C037 H03O 0.9700 . ?
C38 C39 1.404(11) . ?
C038 C039 1.38(2) . ?
C038 H03L 0.9700 . ?
C038 H03M 0.9700 . ?
C39 C40 1.327(12) . ?
C39 H39 0.9300 . ?
C039 C040 1.513(10) . ?
C039 H03P 0.9700 . ?
C039 H03Q 0.9700 . ?
C40 C41 1.466(11) . ?
C40 H40 0.9300 . ?
C040 H04A 0.9600 . ?
C040 H04B 0.9600 . ?
C040 H04C 0.9600 . ?
C41 C42 1.365(11) . ?
C42 C43 1.401(11) . ?
C42 C59 1.512(11) . ?
C43 C44 1.464(11) . ?
C44 C45 1.334(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.444(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.396(11) . ?
C47 C48 1.428(11) . ?
C47 C65 1.491(11) . ?
C48 C49 1.435(11) . ?
C49 C50 1.301(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.447(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.388(11) . ?
C52 C71 1.503(11) . ?
C53 C54 1.350(13) . ?
C53 C58 1.392(14) . ?
C54 C55 1.394(13) . ?
C54 H54 0.9300 . ?
C55 C56 1.328(16) . ?
C55 H55 0.9300 . ?
C56 C57 1.383(18) . ?
C57 C58 1.366(14) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.384(12) . ?
C59 C64 1.397(12) . ?
C60 C61 1.397(11) . ?
C60 H60 0.9300 . ?
C61 C62 1.363(13) . ?
C61 H61 0.9300 . ?
C62 C63 1.368(13) . ?
C63 C64 1.397(12) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C70 1.342(13) . ?
C65 C66 1.380(13) . ?
C66 C67 1.389(13) . ?
C66 H66 0.9300 . ?
C67 C68 1.414(15) . ?
C67 H67 0.9300 . ?
C68 C69 1.330(15) . ?
C69 C70 1.404(13) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C76 1.372(12) . ?
C71 C72 1.380(13) . ?
C72 C73 1.387(12) . ?
C72 H72 0.9300 . ?
C73 C74 1.360(13) . ?
C73 H73 0.9300 . ?
C74 C75 1.382(14) . ?
C75 C76 1.394(12) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C78 1.510(9) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.491(9) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.508(8) . ?
C79 H79 0.9800 . ?
C80 C81 1.507(9) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 C83 1.497(9) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 C84 1.504(8) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 C85 1.505(8) . ?
C84 H84 0.9800 . ?
C85 C86 1.522(9) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 C88 1.525(9) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 C89 1.491(9) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 C90 1.550(9) . ?
C89 H89 0.9800 . ?
C90 C91 1.483(9) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C93 1.535(9) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C94 1.544(9) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 C95 1.562(9) . ?
C94 H94 0.9800 . ?
C95 C96 1.553(9) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
