#------------------------------------------------------------------------------
#$Date: 2020-12-06 10:39:20 +0200 (Sun, 06 Dec 2020) $
#$Revision: 259584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/16/7241669.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_7241669
loop_
_publ_author_name
'Hashikawa, Yoshifumi'
'Kizaki, Kazuro'
'Hirose, Takashi'
'Murata, Yasujiro'
_publ_section_title
;
 An orifice design: water insertion into C60
;
_journal_issue                   66
_journal_name_full               'RSC Advances'
_journal_page_first              40406
_journal_page_last               40410
_journal_paper_doi               10.1039/D0RA09067K
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C97.12 H32.31 N2 O0.59'
_chemical_formula_weight         1236.54
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2020-04-26 deposited with the CCDC.	2020-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                98.332(5)
_cell_angle_beta                 97.908(5)
_cell_angle_gamma                104.389(6)
_cell_formula_units_Z            2
_cell_length_a                   10.005(4)
_cell_length_b                   12.857(5)
_cell_length_c                   22.495(9)
_cell_measurement_reflns_used    9533
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      0.93
_cell_volume                     2727.4(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13432
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_correction_T_min  0.9835
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         9533
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0773P)²+2.2513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                7390
_reflns_number_total             9533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra09067k2.cif
_cod_data_source_block           1n8w_a
_cod_original_cell_volume        2727.2(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7241669
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
C1 C -0.2888(3) 0.3909(2) 0.67604(13) 0.0236(6) Uani 0.854(2) 1 d P A 1
C2 C -0.3340(3) 0.2659(2) 0.66412(12) 0.0222(6) Uani 0.854(2) 1 d P A 1
C103 C -0.204(5) 0.215(4) 0.6750(16) 0.025(10) Uiso 0.146(2) 1 d P A 2
C4 C -0.0707(3) 0.27900(19) 0.68956(11) 0.0236(5) Uani 1 1 d . . .
C5 C -0.0221(3) 0.3504(3) 0.75468(15) 0.0240(6) Uani 0.854(2) 1 d P A 1
C6 C -0.1026(4) 0.3771(3) 0.7979(2) 0.0211(9) Uani 0.854(2) 1 d P A 1
C7 C -0.2416(3) 0.40026(19) 0.78321(10) 0.0218(5) Uani 1 1 d . . .
C9 C -0.3757(4) 0.2196(2) 0.71917(12) 0.0208(6) Uani 0.854(2) 1 d P A 1
C10 C -0.4113(2) 0.10275(19) 0.71168(10) 0.0214(5) Uani 1 1 d . . .
C11 C -0.3565(2) 0.03864(19) 0.66699(10) 0.0216(5) Uani 1 1 d . A .
C12 C -0.2385(3) 0.10252(19) 0.64410(10) 0.0214(5) Uani 1 1 d . . .
C13 C -0.1308(3) 0.05635(19) 0.63244(10) 0.0231(5) Uani 1 1 d . A .
C14 C 0.0127(3) 0.1215(2) 0.65078(10) 0.0249(5) Uani 1 1 d . . .
C15 C 0.0408(3) 0.2275(2) 0.68272(10) 0.0233(5) Uani 1 1 d . A .
C16 C 0.1546(2) 0.2665(2) 0.73399(12) 0.0262(5) Uani 1 1 d . . .
C17 C 0.1143(3) 0.3372(2) 0.77958(12) 0.0267(6) Uani 1 1 d . A .
C18 C 0.1561(2) 0.33717(19) 0.84074(12) 0.0263(6) Uani 1 1 d . . .
C19 C 0.0555(3) 0.33766(19) 0.88119(11) 0.0252(5) Uani 1 1 d . A .
C20 C -0.0769(3) 0.34646(18) 0.85901(11) 0.0226(5) Uani 1 1 d . . .
C21 C -0.1993(2) 0.27688(19) 0.87676(10) 0.0208(5) Uani 1 1 d . A .
C22 C -0.3247(2) 0.23581(19) 0.82917(10) 0.0202(5) Uani 1 1 d . . .
C23 C -0.4041(2) 0.12814(19) 0.82248(10) 0.0216(5) Uani 1 1 d . A .
C24 C -0.4488(2) 0.05992(19) 0.76233(11) 0.0214(5) Uani 1 1 d . A .
H49 H -0.064(16) 0.145(4) 0.813(6) 0.24(7) Uiso 0.593(8) 1 d PD . .
C25 C -0.4509(2) -0.05047(19) 0.76848(11) 0.0239(5) Uani 1 1 d . . .
C26 C -0.4088(2) -0.11500(19) 0.72381(11) 0.0240(5) Uani 1 1 d . A .
C27 C -0.3593(3) -0.06954(19) 0.67311(10) 0.0234(5) Uani 1 1 d . . .
C28 C -0.2483(3) -0.11691(19) 0.65819(10) 0.0247(5) Uani 1 1 d . A .
C29 C -0.1351(3) -0.0543(2) 0.63876(10) 0.0244(5) Uani 1 1 d . . .
C30 C 0.0051(3) -0.0588(2) 0.66067(11) 0.0276(6) Uani 1 1 d . A .
C31 C 0.0973(3) 0.0504(2) 0.66850(11) 0.0272(6) Uani 1 1 d . A .
C32 C 0.2076(3) 0.0888(2) 0.71748(12) 0.0290(6) Uani 1 1 d . . .
C33 C 0.2377(3) 0.1995(2) 0.75103(12) 0.0298(6) Uani 1 1 d . A .
C34 C 0.2810(2) 0.1990(2) 0.81509(12) 0.0287(6) Uani 1 1 d . . .
C35 C 0.2410(2) 0.2663(2) 0.85896(12) 0.0290(6) Uani 1 1 d . A .
C36 C 0.1933(3) 0.2248(2) 0.91158(11) 0.0287(6) Uani 1 1 d . . .
C37 C 0.0786(3) 0.2689(2) 0.92439(11) 0.0262(6) Uani 1 1 d . A .
C38 C -0.0354(3) 0.2061(2) 0.94326(10) 0.0255(6) Uani 1 1 d . . .
C39 C -0.1751(3) 0.2092(2) 0.91882(10) 0.0239(5) Uani 1 1 d . A .
C40 C -0.2664(3) 0.1003(2) 0.91355(10) 0.0246(5) Uani 1 1 d . . .
C41 C -0.4092(2) -0.0521(2) 0.83266(11) 0.0248(5) Uani 1 1 d . A .
C42 C -0.3783(2) 0.0591(2) 0.86534(11) 0.0230(5) Uani 1 1 d . A .
C43 C -0.3281(3) -0.1196(2) 0.84976(11) 0.0261(5) Uani 1 1 d . . .
C44 C -0.2846(3) -0.18864(19) 0.80366(11) 0.0253(5) Uani 1 1 d . A .
C45 C -0.3247(3) -0.18663(19) 0.74165(11) 0.0258(5) Uani 1 1 d . . .
C46 C -0.2260(3) -0.18800(19) 0.70078(11) 0.0256(5) Uani 1 1 d . A .
C47 C -0.0906(3) -0.19197(19) 0.72253(11) 0.0265(6) Uani 1 1 d . . .
C48 C 0.0273(3) -0.1261(2) 0.70220(11) 0.0274(6) Uani 1 1 d . A .
C49 C 0.1426(3) -0.0859(2) 0.75343(12) 0.0284(6) Uani 1 1 d . . .
C50 C 0.2307(3) 0.0194(2) 0.76110(12) 0.0299(6) Uani 1 1 d . A .
C51 C 0.2755(3) 0.0873(2) 0.82138(12) 0.0302(6) Uani 1 1 d . A .
H51 H -0.07(3) 0.079(12) 0.752(4) 0.46(16) Uiso 0.593(8) 1 d PD . .
C52 C 0.2317(3) 0.0478(2) 0.87165(12) 0.0292(6) Uani 1 1 d . . .
C53 C 0.1892(3) 0.1183(2) 0.91787(11) 0.0284(6) Uani 1 1 d . A .
C54 C 0.0702(3) 0.0519(2) 0.93798(11) 0.0273(6) Uani 1 1 d . . .
C55 C -0.0387(3) 0.0954(2) 0.95112(10) 0.0258(5) Uani 1 1 d . A .
C56 C -0.1826(3) 0.0294(2) 0.93244(10) 0.0254(5) Uani 1 1 d . A .
C57 C -0.2120(3) -0.0778(2) 0.90105(11) 0.0255(5) Uani 1 1 d . A .
C58 C -0.0983(3) -0.1223(2) 0.88656(11) 0.0262(5) Uani 1 1 d . . .
C59 C 0.0398(3) -0.0590(2) 0.90480(11) 0.0266(6) Uani 1 1 d . A .
C60 C 0.1387(3) -0.0613(2) 0.86387(12) 0.0277(6) Uani 1 1 d . A .
C61 C 0.0955(3) -0.1271(2) 0.80610(12) 0.0274(6) Uani 1 1 d . A .
C62 C -0.0483(3) -0.19290(19) 0.78692(11) 0.0264(6) Uani 1 1 d . A .
C63 C -0.1434(3) -0.19068(19) 0.82624(11) 0.0256(5) Uani 1 1 d . A .
C64 C -0.2916(3) 0.4483(2) 0.62251(12) 0.0246(6) Uani 0.854(2) 1 d P A 1
C65 C -0.3404(4) 0.5398(2) 0.62594(14) 0.0275(7) Uani 0.854(2) 1 d P A 1
H13 H -0.3664 0.5680 0.6627 0.033 Uiso 0.854(2) 1 calc PR A 1
C66 C -0.3516(6) 0.5903(3) 0.57667(15) 0.0308(10) Uani 0.854(2) 1 d P A 1
H14 H -0.3874 0.6523 0.5791 0.037 Uiso 0.854(2) 1 calc PR A 1
C67 C -0.3112(6) 0.5518(4) 0.52355(15) 0.0356(10) Uani 0.854(2) 1 d P A 1
H15 H -0.3229 0.5854 0.4890 0.043 Uiso 0.854(2) 1 calc PR A 1
C68 C -0.2540(5) 0.4648(3) 0.52057(15) 0.0348(8) Uani 0.854(2) 1 d P A 1
H16 H -0.2207 0.4410 0.4849 0.042 Uiso 0.854(2) 1 calc PR A 1
C69 C -0.2452(4) 0.4123(3) 0.56942(14) 0.0323(7) Uani 0.854(2) 1 d P A 1
H17 H -0.2073 0.3513 0.5671 0.039 Uiso 0.854(2) 1 calc PR A 1
C70 C -0.4552(3) 0.2251(2) 0.60901(12) 0.0235(6) Uani 0.854(2) 1 d P A 1
C71 C -0.5847(3) 0.2500(2) 0.61717(11) 0.0170(6) Uani 0.854(2) 1 d P A 1
H18 H -0.5932 0.2852 0.6561 0.020 Uiso 0.854(2) 1 calc PR A 1
C72 C -0.6927(3) 0.2245(3) 0.57108(14) 0.0302(7) Uani 0.854(2) 1 d P A 1
H19 H -0.7782 0.2394 0.5780 0.036 Uiso 0.854(2) 1 calc PR A 1
C73 C -0.6830(3) 0.1762(3) 0.51267(13) 0.0315(7) Uani 0.854(2) 1 d P A 1
H20 H -0.7602 0.1597 0.4799 0.038 Uiso 0.854(2) 1 calc PR A 1
C74 C -0.5555(4) 0.1523(2) 0.50322(12) 0.0313(7) Uani 0.854(2) 1 d P A 1
H21 H -0.5461 0.1205 0.4637 0.038 Uiso 0.854(2) 1 calc PR A 1
C75 C -0.4472(3) 0.1751(2) 0.55091(13) 0.0287(7) Uani 0.854(2) 1 d P A 1
H22 H -0.3636 0.1565 0.5444 0.034 Uiso 0.854(2) 1 calc PR A 1
C76 C -0.2743(3) 0.47827(19) 0.83371(10) 0.0241(5) Uani 1 1 d . A .
C77 C -0.4103(3) 0.4754(2) 0.83825(13) 0.0363(6) Uani 1 1 d . . .
H23 H -0.4866 0.4221 0.8118 0.044 Uiso 1 1 calc R A .
C78 C -0.4332(4) 0.5540(3) 0.88343(14) 0.0469(8) Uani 1 1 d . A .
H24 H -0.5257 0.5561 0.8878 0.056 Uiso 1 1 calc R . .
C79 C -0.3185(4) 0.6275(2) 0.92090(13) 0.0443(8) Uani 1 1 d . . .
H25 H -0.3304 0.6808 0.9522 0.053 Uiso 1 1 calc R A .
C80 C -0.1881(4) 0.6234(2) 0.91281(12) 0.0405(7) Uani 1 1 d . A .
H26 H -0.1101 0.6750 0.9391 0.049 Uiso 1 1 calc R . .
N1 N -0.2496(2) 0.45061(16) 0.72911(9) 0.0224(4) Uani 1 1 d . A .
N2 N -0.1633(3) 0.55150(17) 0.87035(9) 0.0338(5) Uani 1 1 d . . .
C81 C -0.3487(3) 0.2059(3) 1.05640(14) 0.0438(7) Uani 1 1 d . . .
H27 H -0.3667 0.1408 1.0728 0.053 Uiso 1 1 calc R . .
C82 C -0.1983(3) 0.3807(2) 1.05467(14) 0.0413(7) Uani 1 1 d . . .
H28 H -0.1126 0.4359 1.0698 0.050 Uiso 1 1 calc R . .
C83 C -0.2251(3) 0.2854(2) 1.07750(13) 0.0412(7) Uani 1 1 d . . .
H29 H -0.1572 0.2748 1.1082 0.049 Uiso 1 1 calc R . .
C84 C -0.2963(4) 0.3958(3) 1.00972(14) 0.0463(8) Uani 1 1 d . . .
H30 H -0.2786 0.4614 0.9938 0.056 Uiso 1 1 calc R . .
C85 C 0.3764(4) 0.5705(3) 0.72261(18) 0.0490(9) Uani 0.854(2) 1 d P A 1
H31 H 0.4733 0.5763 0.7339 0.059 Uiso 0.854(2) 1 calc PR A 1
C86 C -0.4205(3) 0.3148(3) 0.98804(14) 0.0513(9) Uani 1 1 d . . .
H32 H -0.4881 0.3244 0.9568 0.062 Uiso 1 1 calc R . .
C87 C -0.4464(3) 0.2201(3) 1.01161(15) 0.0482(8) Uani 1 1 d . . .
H33 H -0.5321 0.1647 0.9968 0.058 Uiso 1 1 calc R . .
C88 C -0.2743(5) 0.1408(6) 0.3998(2) 0.0408(18) Uani 0.731(11) 1 d P B 1
H1 H -0.3622 0.1048 0.3741 0.049 Uiso 0.731(11) 1 calc PR B 1
C89 C 0.1608(4) 0.4996(4) 0.65080(17) 0.0463(9) Uani 0.854(2) 1 d P A 1
H34 H 0.1086 0.4568 0.6129 0.056 Uiso 0.854(2) 1 calc PR A 1
C90 C -0.0225(6) 0.2424(6) 0.4756(3) 0.050(2) Uani 0.731(11) 1 d P B 1
H2 H 0.0654 0.2794 0.5010 0.060 Uiso 0.731(11) 1 calc PR B 1
C91 C 0.3093(4) 0.6229(3) 0.76235(18) 0.0489(10) Uani 0.854(2) 1 d P A 1
H35 H 0.3604 0.6654 0.8006 0.059 Uiso 0.854(2) 1 calc PR A 1
C92 C -0.2055(6) 0.2378(4) 0.3922(2) 0.0407(15) Uani 0.731(11) 1 d P B 1
H3 H -0.2430 0.2709 0.3613 0.049 Uiso 0.731(11) 1 calc PR B 1
C93 C 0.1698(5) 0.6133(5) 0.7464(3) 0.0447(13) Uani 0.854(2) 1 d P A 1
H36 H 0.1237 0.6491 0.7737 0.054 Uiso 0.854(2) 1 calc PR A 1
C94 C -0.0922(8) 0.1436(7) 0.4839(3) 0.0534(18) Uani 0.731(11) 1 d P B 1
H4 H -0.0554 0.1112 0.5155 0.064 Uiso 0.731(11) 1 calc PR B 1
C95 C 0.0953(4) 0.5526(3) 0.6913(2) 0.0470(10) Uani 0.854(2) 1 d P A 1
H37 H -0.0019 0.5467 0.6807 0.056 Uiso 0.854(2) 1 calc PR A 1
C96 C 0.3028(4) 0.5096(3) 0.6662(2) 0.0442(9) Uani 0.854(2) 1 d P A 1
H38 H 0.3494 0.4752 0.6386 0.053 Uiso 0.854(2) 1 calc PR A 1
C97 C -0.0767(6) 0.2917(4) 0.4302(2) 0.0434(15) Uani 0.731(11) 1 d P B 1
H5 H -0.0261 0.3618 0.4251 0.052 Uiso 0.731(11) 1 calc PR B 1
O1 O -0.0831(3) 0.0718(3) 0.79214(15) 0.0373(13) Uani 0.593(8) 1 d PD . .
C98 C -0.2220(9) 0.0885(4) 0.4447(4) 0.057(2) Uani 0.731(11) 1 d P B 1
H6 H -0.2726 0.0176 0.4488 0.068 Uiso 0.731(11) 1 calc PR B 1
C99 C -0.0304(13) 0.4061(10) 0.7087(6) 0.006(3) Uiso 0.146(2) 1 d P A 2
C104 C 0.1017(14) 0.4774(12) 0.6924(6) 0.008(3) Uiso 0.146(2) 1 d P A 2
C107 C 0.3516(16) 0.6180(12) 0.6769(6) 0.015(3) Uiso 0.146(2) 1 d P A 2
H39 H 0.4423 0.6610 0.6747 0.019 Uiso 0.146(2) 1 calc PR A 2
C100 C -0.1568(14) 0.4499(10) 0.6958(6) 0.008(3) Uiso 0.146(2) 1 d P A 2
C106 C 0.2783(15) 0.6542(12) 0.7198(7) 0.016(3) Uiso 0.146(2) 1 d P A 2
H40 H 0.3116 0.7260 0.7433 0.019 Uiso 0.146(2) 1 calc PR A 2
C123 C 0.1749(18) 0.4424(17) 0.6473(8) 0.021(4) Uiso 0.146(2) 1 d P A 2
H41 H 0.1453 0.3695 0.6249 0.025 Uiso 0.146(2) 1 calc PR A 2
C122 C 0.0099(18) 0.4013(16) 0.7766(8) 0.018(4) Uiso 0.146(2) 1 d P A 2
C108 C 0.292(2) 0.5178(16) 0.6367(9) 0.023(5) Uiso 0.146(2) 1 d P A 2
H43 H 0.3313 0.5011 0.6017 0.028 Uiso 0.146(2) 1 calc PR A 2
C102 C -0.309(2) 0.2177(13) 0.7151(7) 0.015(4) Uiso 0.146(2) 1 d P A 2
C105 C 0.155(3) 0.583(2) 0.7277(13) 0.019(6) Uiso 0.146(2) 1 d P A 2
H46 H 0.1052 0.6067 0.7577 0.023 Uiso 0.146(2) 1 calc PR A 2
C109 C -0.1905(14) 0.4836(10) 0.6350(4) 0.016(3) Uiso 0.146(2) 1 d PG A 2
C110 C -0.2757(18) 0.5539(13) 0.6322(7) 0.033(6) Uiso 0.146(2) 1 d PG A 2
H44 H -0.3033 0.5835 0.6682 0.039 Uiso 0.146(2) 1 calc PR A 2
C111 C -0.320(2) 0.581(2) 0.5766(9) 0.08(2) Uiso 0.146(2) 1 d PG A 2
H47 H -0.3786 0.6290 0.5747 0.101 Uiso 0.146(2) 1 calc PR A 2
C112 C -0.280(3) 0.538(2) 0.5239(7) 0.07(2) Uiso 0.146(2) 1 d PG A 2
H48 H -0.3105 0.5561 0.4859 0.087 Uiso 0.146(2) 1 calc PR A 2
C113 C -0.195(2) 0.4673(17) 0.5268(5) 0.045(9) Uiso 0.146(2) 1 d PG A 2
H45 H -0.1672 0.4377 0.4907 0.054 Uiso 0.146(2) 1 calc PR A 2
C114 C -0.1501(14) 0.4403(10) 0.5823(5) 0.023(4) Uiso 0.146(2) 1 d PG A 2
H42 H -0.0919 0.3922 0.5843 0.027 Uiso 0.146(2) 1 calc PR A 2
C115 C 0.0549(15) 0.8253(13) 0.5038(7) 0.057(6) Uiso 0.269(11) 1 d PGU B 2
H7 H -0.0158 0.8243 0.4707 0.068 Uiso 0.269(11) 1 calc PR B 2
C116 C 0.1685(17) 0.9172(10) 0.5243(7) 0.057(5) Uiso 0.269(11) 1 d PGU B 2
H8 H 0.1754 0.9791 0.5052 0.068 Uiso 0.269(11) 1 calc PR B 2
C117 C 0.2719(13) 0.9187(12) 0.5727(8) 0.063(7) Uiso 0.269(11) 1 d PGU B 2
H9 H 0.3495 0.9815 0.5867 0.076 Uiso 0.269(11) 1 calc PR B 2
C118 C 0.2618(17) 0.8281(16) 0.6007(7) 0.081(10) Uiso 0.269(11) 1 d PGU B 2
H10 H 0.3325 0.8291 0.6338 0.098 Uiso 0.269(11) 1 calc PR B 2
C119 C 0.148(2) 0.7361(12) 0.5802(8) 0.056(5) Uiso 0.269(11) 1 d PGU B 2
H11 H 0.1413 0.6742 0.5993 0.067 Uiso 0.269(11) 1 calc PR B 2
C120 C 0.0448(15) 0.7347(10) 0.5318(9) 0.046(6) Uiso 0.269(11) 1 d PGU B 2
H12 H -0.0328 0.6718 0.5178 0.055 Uiso 0.269(11) 1 calc PR B 2
C121 C -0.085(3) 0.396(2) 0.8153(12) 0.021(8) Uiso 0.146(2) 1 d P A 2
C3 C -0.2072(6) 0.2215(5) 0.6611(3) 0.0202(11) Uani 0.854(2) 1 d P A 1
C101 C -0.299(4) 0.291(4) 0.775(2) 0.043(15) Uiso 0.146(2) 1 d P A 2
C8 C -0.3328(7) 0.2834(4) 0.7754(2) 0.0183(11) Uani 0.854(2) 1 d P A 1
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C64 117.1(2) . . ?
N1 C1 C2 124.1(2) . . ?
C64 C1 C2 118.8(2) . . ?
C9 C2 C3 96.7(3) . . ?
C9 C2 C1 113.0(2) . . ?
C3 C2 C1 110.4(3) . . ?
C9 C2 C70 110.8(2) . . ?
C3 C2 C70 117.1(3) . . ?
C1 C2 C70 108.6(2) . . ?
C4 C103 C12 122(3) . . ?
C4 C103 C102 123(3) . . ?
C12 C103 C102 105(3) . . ?
C103 C4 C3 13.9(15) . . ?
C103 C4 C15 117.7(19) . . ?
C3 C4 C15 118.6(3) . . ?
C103 C4 C5 117.7(17) . . ?
C3 C4 C5 127.5(3) . . ?
C15 C4 C5 103.3(2) . . ?
C103 C4 C99 124.1(19) . . ?
C3 C4 C99 120.1(5) . . ?
C15 C4 C99 118.1(5) . . ?
C5 C4 C99 51.1(5) . . ?
C6 C5 C17 115.7(3) . . ?
C6 C5 C4 129.4(3) . . ?
C17 C5 C4 107.6(2) . . ?
C5 C6 C20 118.5(3) . . ?
C5 C6 C7 125.0(4) . . ?
C20 C6 C7 113.5(3) . . ?
C101 C7 N1 117(2) . . ?
C101 C7 C6 86.4(19) . . ?
N1 C7 C6 111.0(2) . . ?
C101 C7 C8 11(2) . . ?
N1 C7 C8 115.9(3) . . ?
C6 C7 C8 97.3(3) . . ?
C101 C7 C76 121(2) . . ?
N1 C7 C76 105.77(18) . . ?
C6 C7 C76 114.5(3) . . ?
C8 C7 C76 112.6(3) . . ?
C101 C7 C121 94(2) . . ?
N1 C7 C121 117.1(11) . . ?
C6 C7 C121 14.3(9) . . ?
C8 C7 C121 104.3(11) . . ?
C76 C7 C121 100.2(9) . . ?
C8 C9 C10 120.9(3) . . ?
C8 C9 C2 119.5(3) . . ?
C10 C9 C2 115.4(2) . . ?
C24 C10 C9 115.6(2) . . ?
C24 C10 C11 118.9(2) . . ?
C9 C10 C11 120.8(2) . . ?
C24 C10 C102 124.4(6) . . ?
C9 C10 C102 26.3(6) . . ?
C11 C10 C102 99.3(7) . . ?
C27 C11 C10 118.3(2) . . ?
C27 C11 C12 118.2(2) . . ?
C10 C11 C12 114.3(2) . . ?
C13 C12 C103 119.0(18) . . ?
C13 C12 C11 118.8(2) . . ?
C103 C12 C11 108.9(17) . . ?
C13 C12 C3 119.0(3) . . ?
C103 C12 C3 13.2(14) . . ?
C11 C12 C3 116.2(3) . . ?
C12 C13 C14 119.6(2) . . ?
C12 C13 C29 122.3(2) . . ?
C14 C13 C29 107.9(2) . . ?
C15 C14 C13 119.1(2) . . ?
C15 C14 C31 120.6(2) . . ?
C13 C14 C31 108.0(2) . . ?
C14 C15 C16 119.2(2) . . ?
C14 C15 C4 121.1(2) . . ?
C16 C15 C4 112.0(2) . . ?
C33 C16 C15 120.7(2) . . ?
C33 C16 C17 120.5(2) . . ?
C15 C16 C17 108.3(2) . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 C5 123.1(2) . . ?
C16 C17 C5 108.5(2) . . ?
C18 C17 C122 106.4(7) . . ?
C16 C17 C122 132.9(7) . . ?
C5 C17 C122 28.7(7) . . ?
C17 C18 C19 118.9(2) . . ?
C17 C18 C35 120.2(2) . . ?
C19 C18 C35 107.9(2) . . ?
C20 C19 C37 122.6(2) . . ?
C20 C19 C18 119.6(2) . . ?
C37 C19 C18 108.1(2) . . ?
C121 C20 C19 116.1(14) . . ?
C121 C20 C21 123.3(14) . . ?
C19 C20 C21 118.8(2) . . ?
C121 C20 C6 14.5(12) . . ?
C19 C20 C6 118.6(3) . . ?
C21 C20 C6 115.5(2) . . ?
C39 C21 C22 117.8(2) . . ?
C39 C21 C20 117.8(2) . . ?
C22 C21 C20 115.5(2) . . ?
C23 C22 C8 115.9(3) . . ?
C23 C22 C21 119.0(2) . . ?
C8 C22 C21 119.6(3) . . ?
C23 C22 C101 122(2) . . ?
C8 C22 C101 12.5(17) . . ?
C21 C22 C101 108.5(18) . . ?
C22 C23 C42 122.5(2) . . ?
C22 C23 C24 119.8(2) . . ?
C42 C23 C24 107.5(2) . . ?
C10 C24 C25 122.1(2) . . ?
C10 C24 C23 119.6(2) . . ?
C25 C24 C23 108.1(2) . . ?
C26 C25 C24 119.1(2) . . ?
C26 C25 C41 120.6(2) . . ?
C24 C25 C41 108.4(2) . . ?
C25 C26 C27 119.7(2) . . ?
C25 C26 C45 119.4(2) . . ?
C27 C26 C45 108.6(2) . . ?
C11 C27 C26 121.4(2) . . ?
C11 C27 C28 121.6(2) . . ?
C26 C27 C28 107.1(2) . . ?
C29 C28 C27 119.5(2) . . ?
C29 C28 C46 119.8(2) . . ?
C27 C28 C46 108.7(2) . . ?
C28 C29 C30 120.5(2) . . ?
C28 C29 C13 119.5(2) . . ?
C30 C29 C13 108.7(2) . . ?
C48 C30 C29 119.9(2) . . ?
C48 C30 C31 120.3(2) . . ?
C29 C30 C31 107.6(2) . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 C14 119.8(2) . . ?
C30 C31 C14 107.9(2) . . ?
C31 C32 C33 119.8(2) . . ?
C31 C32 C50 119.9(2) . . ?
C33 C32 C50 107.8(2) . . ?
C16 C33 C34 119.8(2) . . ?
C16 C33 C32 119.8(2) . . ?
C34 C33 C32 108.2(2) . . ?
C35 C34 C33 119.6(2) . . ?
C35 C34 C51 120.1(2) . . ?
C33 C34 C51 107.9(2) . . ?
C34 C35 C18 120.1(2) . . ?
C34 C35 C36 119.9(2) . . ?
C18 C35 C36 107.8(2) . . ?
C53 C36 C37 120.0(2) . . ?
C53 C36 C35 120.0(2) . . ?
C37 C36 C35 107.5(2) . . ?
C38 C37 C19 119.1(2) . . ?
C38 C37 C36 120.6(2) . . ?
C19 C37 C36 108.8(2) . . ?
C37 C38 C39 119.7(2) . . ?
C37 C38 C55 119.6(2) . . ?
C39 C38 C55 109.1(2) . . ?
C21 C39 C38 121.8(2) . . ?
C21 C39 C40 121.7(2) . . ?
C38 C39 C40 106.8(2) . . ?
C42 C40 C39 119.9(2) . . ?
C42 C40 C56 119.2(2) . . ?
C39 C40 C56 109.0(2) . . ?
C43 C41 C42 120.4(2) . . ?
C43 C41 C25 120.0(2) . . ?
C42 C41 C25 107.0(2) . . ?
C40 C42 C23 118.7(2) . . ?
C40 C42 C41 120.6(2) . . ?
C23 C42 C41 108.9(2) . . ?
C41 C43 C44 120.1(2) . . ?
C41 C43 C57 119.3(2) . . ?
C44 C43 C57 107.8(2) . . ?
C45 C44 C63 119.5(2) . . ?
C45 C44 C43 119.7(2) . . ?
C63 C44 C43 108.3(2) . . ?
C44 C45 C46 120.2(2) . . ?
C44 C45 C26 120.0(2) . . ?
C46 C45 C26 107.7(2) . . ?
C47 C46 C45 120.2(2) . . ?
C47 C46 C28 119.9(2) . . ?
C45 C46 C28 107.9(2) . . ?
C46 C47 C48 120.0(2) . . ?
C46 C47 C62 119.8(2) . . ?
C48 C47 C62 107.9(2) . . ?
C30 C48 C47 119.8(2) . . ?
C30 C48 C49 119.6(2) . . ?
C47 C48 C49 108.3(2) . . ?
C50 C49 C48 120.1(2) . . ?
C50 C49 C61 119.8(2) . . ?
C48 C49 C61 107.9(2) . . ?
C49 C50 C51 120.0(2) . . ?
C49 C50 C32 120.1(2) . . ?
C51 C50 C32 108.1(2) . . ?
C52 C51 C50 120.4(2) . . ?
C52 C51 C34 120.2(2) . . ?
C50 C51 C34 108.0(2) . . ?
C51 C52 C60 120.0(2) . . ?
C51 C52 C53 119.8(2) . . ?
C60 C52 C53 107.6(2) . . ?
C36 C53 C54 119.8(2) . . ?
C36 C53 C52 119.9(2) . . ?
C54 C53 C52 107.8(2) . . ?
C55 C54 C59 120.1(2) . . ?
C55 C54 C53 119.9(2) . . ?
C59 C54 C53 108.1(2) . . ?
C54 C55 C56 120.0(2) . . ?
C54 C55 C38 120.1(2) . . ?
C56 C55 C38 107.6(2) . . ?
C57 C56 C55 120.0(2) . . ?
C57 C56 C40 120.3(2) . . ?
C55 C56 C40 107.5(2) . . ?
C56 C57 C58 119.8(2) . . ?
C56 C57 C43 120.1(2) . . ?
C58 C57 C43 107.8(2) . . ?
C59 C58 C57 120.1(2) . . ?
C59 C58 C63 120.0(2) . . ?
C57 C58 C63 108.1(2) . . ?
C58 C59 C60 120.1(2) . . ?
C58 C59 C54 120.0(2) . . ?
C60 C59 C54 108.0(2) . . ?
C61 C60 C59 119.9(2) . . ?
C61 C60 C52 120.0(2) . . ?
C59 C60 C52 108.4(2) . . ?
C60 C61 C62 120.1(2) . . ?
C60 C61 C49 120.0(2) . . ?
C62 C61 C49 107.9(2) . . ?
C63 C62 C61 120.0(2) . . ?
C63 C62 C47 119.9(2) . . ?
C61 C62 C47 108.0(2) . . ?
C62 C63 C44 120.5(2) . . ?
C62 C63 C58 119.9(2) . . ?
C44 C63 C58 107.9(2) . . ?
C65 C64 C69 118.9(3) . . ?
C65 C64 C1 119.0(3) . . ?
C69 C64 C1 122.0(3) . . ?
C66 C65 C64 120.3(4) . . ?
C65 C66 C67 120.5(5) . . ?
C68 C67 C66 120.0(4) . . ?
C69 C68 C67 119.7(3) . . ?
C68 C69 C64 120.3(3) . . ?
C75 C70 C71 117.3(2) . . ?
C75 C70 C2 126.0(3) . . ?
C71 C70 C2 116.4(2) . . ?
C72 C71 C70 121.0(2) . . ?
C71 C72 C73 121.3(3) . . ?
C72 C73 C74 118.8(3) . . ?
C75 C74 C73 119.6(3) . . ?
C74 C75 C70 121.9(3) . . ?
N2 C76 C77 123.1(2) . . ?
N2 C76 C7 116.2(2) . . ?
C77 C76 C7 120.6(2) . . ?
C76 C77 C78 117.8(3) . . ?
C79 C78 C77 118.3(3) . . ?
C80 C79 C78 119.4(3) . . ?
N2 C80 C79 123.7(3) . . ?
C100 N1 C1 62.8(6) . . ?
C100 N1 C7 118.9(6) . . ?
C1 N1 C7 120.1(2) . . ?
C80 N2 C76 117.7(3) . . ?
C83 C81 C87 120.0(3) . . ?
C83 C82 C84 119.8(3) . . ?
C81 C83 C82 120.6(3) . . ?
C82 C84 C86 119.5(3) . . ?
C91 C85 C96 120.5(4) . . ?
C87 C86 C84 120.1(3) . . ?
C81 C87 C86 120.0(3) . . ?
C92 C88 C98 122.1(5) . . ?
C96 C89 C95 119.4(4) . . ?
C94 C90 C97 121.2(6) . . ?
C93 C91 C85 119.7(4) . . ?
C88 C92 C97 119.4(4) . . ?
C91 C93 C95 120.6(5) . . ?
C90 C94 C98 118.7(5) . . ?
C93 C95 C89 120.5(4) . . ?
C89 C96 C85 119.3(4) . . ?
C90 C97 C92 119.9(5) . . ?
H49 O1 H51 104(3) . . ?
C88 C98 C94 118.7(5) . . ?
C100 C99 C104 112.4(11) . . ?
C100 C99 C122 112.9(11) . . ?
C104 C99 C122 105.3(11) . . ?
C100 C99 C4 111.4(9) . . ?
C104 C99 C4 120.5(10) . . ?
C122 C99 C4 92.3(10) . . ?
C105 C104 C123 119.2(17) . . ?
C105 C104 C99 115.9(15) . . ?
C123 C104 C99 124.9(13) . . ?
C106 C107 C108 119.9(15) . . ?
N1 C100 C109 114.3(10) . . ?
N1 C100 C99 125.7(10) . . ?
C109 C100 C99 119.5(10) . . ?
C107 C106 C105 118.7(16) . . ?
C108 C123 C104 118.1(17) . . ?
C121 C122 C17 121.8(17) . . ?
C121 C122 C99 121.9(17) . . ?
C17 C122 C99 106.1(12) . . ?
C123 C108 C107 121.0(18) . . ?
C103 C102 C101 130(3) . . ?
C103 C102 C10 113(2) . . ?
C101 C102 C10 111(2) . . ?
C106 C105 C104 122(2) . . ?
C110 C109 C114 120.0 . . ?
C110 C109 C100 117.0(9) . . ?
C114 C109 C100 122.8(9) . . ?
C111 C110 C109 120.0 . . ?
C110 C111 C112 120.0 . . ?
C111 C112 C113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C113 C114 C109 120.0 . . ?
C116 C115 C120 120.0 . . ?
C117 C116 C115 120.0 . . ?
C118 C117 C116 120.0 . . ?
C117 C118 C119 120.0 . . ?
C118 C119 C120 120.0 . . ?
C119 C120 C115 120.0 . . ?
C20 C121 C122 121(2) . . ?
C20 C121 C7 118(2) . . ?
C122 C121 C7 114.2(19) . . ?
C4 C3 C12 117.6(4) . . ?
C4 C3 C2 124.1(4) . . ?
C12 C3 C2 115.5(4) . . ?
C7 C101 C102 121(4) . . ?
C7 C101 C22 121(4) . . ?
C102 C101 C22 117(3) . . ?
C9 C8 C22 120.9(4) . . ?
C9 C8 C7 120.1(4) . . ?
C22 C8 C7 115.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.275(3) . ?
C1 C64 1.502(4) . ?
C1 C2 1.529(4) . ?
C2 C9 1.515(4) . ?
C2 C3 1.521(6) . ?
C2 C70 1.538(4) . ?
C103 C4 1.35(4) . ?
C103 C12 1.44(4) . ?
C103 C102 1.48(5) . ?
C4 C3 1.393(6) . ?
C4 C15 1.446(3) . ?
C4 C5 1.555(4) . ?
C4 C99 1.562(13) . ?
C5 C6 1.403(5) . ?
C5 C17 1.462(4) . ?
C6 C20 1.491(5) . ?
C6 C7 1.497(5) . ?
C7 C101 1.35(5) . ?
C7 N1 1.461(3) . ?
C7 C8 1.523(6) . ?
C7 C76 1.529(3) . ?
C7 C121 1.65(3) . ?
C9 C8 1.353(6) . ?
C9 C10 1.434(4) . ?
C10 C24 1.393(3) . ?
C10 C11 1.458(3) . ?
C10 C102 1.559(17) . ?
C11 C27 1.411(3) . ?
C11 C12 1.463(3) . ?
C12 C13 1.391(3) . ?
C12 C3 1.464(6) . ?
C13 C14 1.439(4) . ?
C13 C29 1.441(3) . ?
C14 C15 1.387(4) . ?
C14 C31 1.451(3) . ?
C15 C16 1.437(4) . ?
C16 C33 1.394(4) . ?
C16 C17 1.438(4) . ?
C17 C18 1.382(4) . ?
C17 C122 1.483(17) . ?
C18 C19 1.447(4) . ?
C18 C35 1.455(3) . ?
C19 C20 1.388(3) . ?
C19 C37 1.438(3) . ?
C20 C121 1.25(3) . ?
C20 C21 1.468(3) . ?
C21 C39 1.411(3) . ?
C21 C22 1.461(3) . ?
C22 C23 1.389(3) . ?
C22 C8 1.434(6) . ?
C22 C101 1.52(5) . ?
C23 C42 1.441(3) . ?
C23 C24 1.447(3) . ?
C24 C25 1.441(3) . ?
C25 C26 1.387(3) . ?
C25 C41 1.451(3) . ?
C26 C27 1.447(3) . ?
C26 C45 1.455(3) . ?
C27 C28 1.448(3) . ?
C28 C29 1.380(4) . ?
C28 C46 1.449(3) . ?
C29 C30 1.439(4) . ?
C30 C48 1.395(3) . ?
C30 C31 1.447(4) . ?
C31 C32 1.383(4) . ?
C32 C33 1.449(4) . ?
C32 C50 1.451(4) . ?
C33 C34 1.448(4) . ?
C34 C35 1.384(4) . ?
C34 C51 1.452(4) . ?
C35 C36 1.457(4) . ?
C36 C53 1.388(4) . ?
C36 C37 1.445(4) . ?
C37 C38 1.381(4) . ?
C38 C39 1.443(4) . ?
C38 C55 1.452(4) . ?
C39 C40 1.448(4) . ?
C40 C42 1.384(3) . ?
C40 C56 1.451(3) . ?
C41 C43 1.386(3) . ?
C41 C42 1.447(3) . ?
C43 C44 1.449(4) . ?
C43 C57 1.453(4) . ?
C44 C45 1.403(3) . ?
C44 C63 1.442(4) . ?
C45 C46 1.440(4) . ?
C46 C47 1.392(4) . ?
C47 C48 1.443(4) . ?
C47 C62 1.455(3) . ?
C48 C49 1.446(4) . ?
C49 C50 1.391(4) . ?
C49 C61 1.455(4) . ?
C50 C51 1.448(4) . ?
C51 C52 1.386(4) . ?
C52 C60 1.449(4) . ?
C52 C53 1.457(4) . ?
C53 C54 1.451(4) . ?
C54 C55 1.390(4) . ?
C54 C59 1.448(4) . ?
C55 C56 1.446(4) . ?
C56 C57 1.395(4) . ?
C57 C58 1.449(4) . ?
C58 C59 1.388(4) . ?
C58 C63 1.451(3) . ?
C59 C60 1.444(4) . ?
C60 C61 1.392(4) . ?
C61 C62 1.446(4) . ?
C62 C63 1.388(4) . ?
C64 C65 1.377(4) . ?
C64 C69 1.398(4) . ?
C65 C66 1.368(4) . ?
C66 C67 1.377(6) . ?
C67 C68 1.375(7) . ?
C68 C69 1.374(4) . ?
C70 C75 1.392(4) . ?
C70 C71 1.439(4) . ?
C71 C72 1.329(4) . ?
C72 C73 1.396(4) . ?
C73 C74 1.420(4) . ?
C74 C75 1.357(4) . ?
C76 N2 1.342(3) . ?
C76 C77 1.370(4) . ?
C77 C78 1.411(4) . ?
C78 C79 1.373(5) . ?
C79 C80 1.354(5) . ?
C80 N2 1.323(3) . ?
N1 C100 1.271(13) . ?
C81 C83 1.367(4) . ?
C81 C87 1.370(4) . ?
C82 C83 1.376(4) . ?
C82 C84 1.378(4) . ?
C84 C86 1.382(5) . ?
C85 C91 1.385(5) . ?
C85 C96 1.390(6) . ?
C86 C87 1.377(5) . ?
C88 C92 1.314(9) . ?
C88 C98 1.404(9) . ?
C89 C96 1.384(6) . ?
C89 C95 1.389(6) . ?
C90 C94 1.341(9) . ?
C90 C97 1.394(8) . ?
C91 C93 1.363(6) . ?
C92 C97 1.397(8) . ?
C93 C95 1.370(7) . ?
C94 C98 1.419(12) . ?
O1 H49 0.94(2) . ?
O1 H51 0.94(2) . ?
C99 C100 1.518(18) . ?
C99 C104 1.533(18) . ?
C99 C122 1.54(2) . ?
C104 C105 1.40(3) . ?
C104 C123 1.42(2) . ?
C107 C106 1.38(2) . ?
C107 C108 1.40(2) . ?
C100 C109 1.512(16) . ?
C106 C105 1.39(3) . ?
C123 C108 1.39(3) . ?
C122 C121 1.37(3) . ?
C102 C101 1.50(6) . ?
C109 C110 1.3900 . ?
C109 C114 1.3900 . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C115 C116 1.3900 . ?
C115 C120 1.3900 . ?
C116 C117 1.3900 . ?
C117 C118 1.3900 . ?
C118 C119 1.3900 . ?
C119 C120 1.3900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C9 19.7(4) . . . . ?
C64 C1 C2 C9 -159.5(3) . . . . ?
N1 C1 C2 C3 -87.3(4) . . . . ?
C64 C1 C2 C3 93.5(4) . . . . ?
N1 C1 C2 C70 143.1(3) . . . . ?
C64 C1 C2 C70 -36.1(3) . . . . ?
C12 C103 C4 C3 87(9) . . . . ?
C102 C103 C4 C3 -131(11) . . . . ?
C12 C103 C4 C15 -10(3) . . . . ?
C102 C103 C4 C15 131(3) . . . . ?
C12 C103 C4 C5 -135(2) . . . . ?
C102 C103 C4 C5 7(4) . . . . ?
C12 C103 C4 C99 165.1(17) . . . . ?
C102 C103 C4 C99 -53(3) . . . . ?
C103 C4 C5 C6 -14.9(19) . . . . ?
C3 C4 C5 C6 -3.2(6) . . . . ?
C15 C4 C5 C6 -146.5(3) . . . . ?
C99 C4 C5 C6 98.0(7) . . . . ?
C103 C4 C5 C17 133.1(19) . . . . ?
C3 C4 C5 C17 144.8(4) . . . . ?
C15 C4 C5 C17 1.5(3) . . . . ?
C99 C4 C5 C17 -114.0(6) . . . . ?
C17 C5 C6 C20 -24.5(5) . . . . ?
C4 C5 C6 C20 121.4(4) . . . . ?
C17 C5 C6 C7 176.7(3) . . . . ?
C4 C5 C6 C7 -37.4(6) . . . . ?
C5 C6 C7 C101 86(2) . . . . ?
C20 C6 C7 C101 -74(2) . . . . ?
C5 C6 C7 N1 -31.6(5) . . . . ?
C20 C6 C7 N1 168.6(3) . . . . ?
C5 C6 C7 C8 89.8(4) . . . . ?
C20 C6 C7 C8 -70.0(4) . . . . ?
C5 C6 C7 C76 -151.3(3) . . . . ?
C20 C6 C7 C76 48.9(4) . . . . ?
C5 C6 C7 C121 -150(5) . . . . ?
C20 C6 C7 C121 50(5) . . . . ?
C3 C2 C9 C8 96.2(5) . . . . ?
C1 C2 C9 C8 -19.3(5) . . . . ?
C70 C2 C9 C8 -141.4(4) . . . . ?
C3 C2 C9 C10 -61.0(4) . . . . ?
C1 C2 C9 C10 -176.5(2) . . . . ?
C70 C2 C9 C10 61.3(3) . . . . ?
C8 C9 C10 C24 22.7(5) . . . . ?
C2 C9 C10 C24 179.6(2) . . . . ?
C8 C9 C10 C11 -132.5(4) . . . . ?
C2 C9 C10 C11 24.4(4) . . . . ?
C8 C9 C10 C102 -93.8(15) . . . . ?
C2 C9 C10 C102 63.1(14) . . . . ?
C24 C10 C11 C27 7.4(3) . . . . ?
C9 C10 C11 C27 161.8(2) . . . . ?
C102 C10 C11 C27 145.5(7) . . . . ?
C24 C10 C11 C12 -139.0(2) . . . . ?
C9 C10 C11 C12 15.4(3) . . . . ?
C102 C10 C11 C12 -0.9(7) . . . . ?
C4 C103 C12 C13 4(3) . . . . ?
C102 C103 C12 C13 -143.3(16) . . . . ?
C4 C103 C12 C11 145(2) . . . . ?
C102 C103 C12 C11 -3(2) . . . . ?
C4 C103 C12 C3 -89(9) . . . . ?
C102 C103 C12 C3 123(10) . . . . ?
C27 C11 C12 C13 -3.3(3) . . . . ?
C10 C11 C12 C13 143.1(2) . . . . ?
C27 C11 C12 C103 -144.0(16) . . . . ?
C10 C11 C12 C103 2.4(16) . . . . ?
C27 C11 C12 C3 -155.9(3) . . . . ?
C10 C11 C12 C3 -9.5(4) . . . . ?
C103 C12 C13 C14 -0.6(15) . . . . ?
C11 C12 C13 C14 -137.2(2) . . . . ?
C3 C12 C13 C14 14.5(4) . . . . ?
C103 C12 C13 C29 140.3(15) . . . . ?
C11 C12 C13 C29 3.6(3) . . . . ?
C3 C12 C13 C29 155.4(3) . . . . ?
C12 C13 C14 C15 3.4(3) . . . . ?
C29 C13 C14 C15 -142.5(2) . . . . ?
C12 C13 C14 C31 145.9(2) . . . . ?
C29 C13 C14 C31 0.0(3) . . . . ?
C13 C14 C15 C16 137.4(2) . . . . ?
C31 C14 C15 C16 -0.3(3) . . . . ?
C13 C14 C15 C4 -9.7(3) . . . . ?
C31 C14 C15 C4 -147.4(2) . . . . ?
C103 C4 C15 C14 13.1(16) . . . . ?
C3 C4 C15 C14 -2.7(4) . . . . ?
C5 C4 C15 C14 144.6(2) . . . . ?
C99 C4 C15 C14 -162.6(5) . . . . ?
C103 C4 C15 C16 -136.1(16) . . . . ?
C3 C4 C15 C16 -151.9(3) . . . . ?
C5 C4 C15 C16 -4.6(3) . . . . ?
C99 C4 C15 C16 48.2(6) . . . . ?
C14 C15 C16 C33 1.1(3) . . . . ?
C4 C15 C16 C33 150.9(2) . . . . ?
C14 C15 C16 C17 -143.8(2) . . . . ?
C4 C15 C16 C17 6.0(3) . . . . ?
C33 C16 C17 C18 -1.2(4) . . . . ?
C15 C16 C17 C18 143.7(2) . . . . ?
C33 C16 C17 C5 -149.7(2) . . . . ?
C15 C16 C17 C5 -4.8(3) . . . . ?
C33 C16 C17 C122 -167.6(10) . . . . ?
C15 C16 C17 C122 -22.6(10) . . . . ?
C6 C5 C17 C18 7.8(4) . . . . ?
C4 C5 C17 C18 -145.2(2) . . . . ?
C6 C5 C17 C16 155.0(3) . . . . ?
C4 C5 C17 C16 2.0(3) . . . . ?
C6 C5 C17 C122 -52.9(14) . . . . ?
C4 C5 C17 C122 154.1(15) . . . . ?
C16 C17 C18 C19 -136.4(2) . . . . ?
C5 C17 C18 C19 7.3(4) . . . . ?
C122 C17 C18 C19 33.2(8) . . . . ?
C16 C17 C18 C35 0.2(4) . . . . ?
C5 C17 C18 C35 144.0(3) . . . . ?
C122 C17 C18 C35 169.8(8) . . . . ?
C17 C18 C19 C20 -4.8(3) . . . . ?
C35 C18 C19 C20 -146.3(2) . . . . ?
C17 C18 C19 C37 142.1(2) . . . . ?
C35 C18 C19 C37 0.6(3) . . . . ?
C37 C19 C20 C121 -170.0(13) . . . . ?
C18 C19 C20 C121 -28.0(14) . . . . ?
C37 C19 C20 C21 -4.7(3) . . . . ?
C18 C19 C20 C21 137.3(2) . . . . ?
C37 C19 C20 C6 -153.9(3) . . . . ?
C18 C19 C20 C6 -11.9(4) . . . . ?
C5 C6 C20 C121 111(6) . . . . ?
C7 C6 C20 C121 -87(6) . . . . ?
C5 C6 C20 C19 27.4(5) . . . . ?
C7 C6 C20 C19 -171.4(2) . . . . ?
C5 C6 C20 C21 -122.8(3) . . . . ?
C7 C6 C20 C21 38.4(4) . . . . ?
C121 C20 C21 C39 168.2(15) . . . . ?
C19 C20 C21 C39 4.0(3) . . . . ?
C6 C20 C21 C39 154.2(3) . . . . ?
C121 C20 C21 C22 21.6(15) . . . . ?
C19 C20 C21 C22 -142.6(2) . . . . ?
C6 C20 C21 C22 7.5(3) . . . . ?
C39 C21 C22 C23 -8.1(3) . . . . ?
C20 C21 C22 C23 138.6(2) . . . . ?
C39 C21 C22 C8 -160.9(3) . . . . ?
C20 C21 C22 C8 -14.2(4) . . . . ?
C39 C21 C22 C101 -154(2) . . . . ?
C20 C21 C22 C101 -8(2) . . . . ?
C8 C22 C23 C42 161.9(3) . . . . ?
C21 C22 C23 C42 8.1(3) . . . . ?
C101 C22 C23 C42 150(2) . . . . ?
C8 C22 C23 C24 20.9(4) . . . . ?
C21 C22 C23 C24 -132.9(2) . . . . ?
C101 C22 C23 C24 9(2) . . . . ?
C9 C10 C24 C25 -163.1(2) . . . . ?
C11 C10 C24 C25 -7.4(3) . . . . ?
C102 C10 C24 C25 -134.4(9) . . . . ?
C9 C10 C24 C23 -21.9(3) . . . . ?
C11 C10 C24 C23 133.8(2) . . . . ?
C102 C10 C24 C23 6.8(9) . . . . ?
C22 C23 C24 C10 0.3(3) . . . . ?
C42 C23 C24 C10 -145.9(2) . . . . ?
C22 C23 C24 C25 146.4(2) . . . . ?
C42 C23 C24 C25 0.2(3) . . . . ?
C10 C24 C25 C26 2.6(3) . . . . ?
C23 C24 C25 C26 -142.4(2) . . . . ?
C10 C24 C25 C41 145.8(2) . . . . ?
C23 C24 C25 C41 0.8(3) . . . . ?
C24 C25 C26 C27 2.1(3) . . . . ?
C41 C25 C26 C27 -136.6(2) . . . . ?
C24 C25 C26 C45 140.0(2) . . . . ?
C41 C25 C26 C45 1.4(3) . . . . ?
C10 C11 C27 C26 -2.9(3) . . . . ?
C12 C11 C27 C26 142.2(2) . . . . ?
C10 C11 C27 C28 -144.2(2) . . . . ?
C12 C11 C27 C28 0.9(3) . . . . ?
C25 C26 C27 C11 -1.9(3) . . . . ?
C45 C26 C27 C11 -143.9(2) . . . . ?
C25 C26 C27 C28 144.3(2) . . . . ?
C45 C26 C27 C28 2.3(3) . . . . ?
C11 C27 C28 C29 1.4(3) . . . . ?
C26 C27 C28 C29 -144.6(2) . . . . ?
C11 C27 C28 C46 144.0(2) . . . . ?
C26 C27 C28 C46 -2.0(3) . . . . ?
C27 C28 C29 C30 138.2(2) . . . . ?
C46 C28 C29 C30 -0.3(3) . . . . ?
C27 C28 C29 C13 -1.3(3) . . . . ?
C46 C28 C29 C13 -139.7(2) . . . . ?
C12 C13 C29 C28 -1.3(3) . . . . ?
C14 C13 C29 C28 143.5(2) . . . . ?
C12 C13 C29 C30 -145.1(2) . . . . ?
C14 C13 C29 C30 -0.3(3) . . . . ?
C28 C29 C30 C48 -0.4(3) . . . . ?
C13 C29 C30 C48 142.9(2) . . . . ?
C28 C29 C30 C31 -142.9(2) . . . . ?
C13 C29 C30 C31 0.5(3) . . . . ?
C48 C30 C31 C32 -0.3(3) . . . . ?
C29 C30 C31 C32 141.9(2) . . . . ?
C48 C30 C31 C14 -142.7(2) . . . . ?
C29 C30 C31 C14 -0.4(3) . . . . ?
C15 C14 C31 C32 -0.4(4) . . . . ?
C13 C14 C31 C32 -142.2(2) . . . . ?
C15 C14 C31 C30 142.1(2) . . . . ?
C13 C14 C31 C30 0.3(3) . . . . ?
C30 C31 C32 C33 -137.6(2) . . . . ?
C14 C31 C32 C33 0.3(4) . . . . ?
C30 C31 C32 C50 -0.1(3) . . . . ?
C14 C31 C32 C50 137.8(2) . . . . ?
C15 C16 C33 C34 -139.1(2) . . . . ?
C17 C16 C33 C34 1.5(4) . . . . ?
C15 C16 C33 C32 -1.2(4) . . . . ?
C17 C16 C33 C32 139.5(2) . . . . ?
C31 C32 C33 C16 0.5(4) . . . . ?
C50 C32 C33 C16 -141.6(2) . . . . ?
C31 C32 C33 C34 142.8(2) . . . . ?
C50 C32 C33 C34 0.7(3) . . . . ?
C16 C33 C34 C35 -0.9(4) . . . . ?
C32 C33 C34 C35 -143.1(2) . . . . ?
C16 C33 C34 C51 141.3(2) . . . . ?
C32 C33 C34 C51 -0.9(3) . . . . ?
C33 C34 C35 C18 -0.1(4) . . . . ?
C51 C34 C35 C18 -137.7(2) . . . . ?
C33 C34 C35 C36 137.7(2) . . . . ?
C51 C34 C35 C36 0.1(3) . . . . ?
C17 C18 C35 C34 0.4(4) . . . . ?
C19 C18 C35 C34 141.3(2) . . . . ?
C17 C18 C35 C36 -141.9(2) . . . . ?
C19 C18 C35 C36 -1.0(3) . . . . ?
C34 C35 C36 C53 0.5(3) . . . . ?
C18 C35 C36 C53 142.9(2) . . . . ?
C34 C35 C36 C37 -141.4(2) . . . . ?
C18 C35 C36 C37 1.0(3) . . . . ?
C20 C19 C37 C38 2.2(3) . . . . ?
C18 C19 C37 C38 -143.5(2) . . . . ?
C20 C19 C37 C36 145.7(2) . . . . ?
C18 C19 C37 C36 0.0(3) . . . . ?
C53 C36 C37 C38 0.4(3) . . . . ?
C35 C36 C37 C38 142.2(2) . . . . ?
C53 C36 C37 C19 -142.5(2) . . . . ?
C35 C36 C37 C19 -0.6(3) . . . . ?
C19 C37 C38 C39 0.9(3) . . . . ?
C36 C37 C38 C39 -138.3(2) . . . . ?
C19 C37 C38 C55 140.1(2) . . . . ?
C36 C37 C38 C55 0.9(3) . . . . ?
C22 C21 C39 C38 144.8(2) . . . . ?
C20 C21 C39 C38 -1.0(3) . . . . ?
C22 C21 C39 C40 3.3(3) . . . . ?
C20 C21 C39 C40 -142.6(2) . . . . ?
C37 C38 C39 C21 -1.4(3) . . . . ?
C55 C38 C39 C21 -144.4(2) . . . . ?
C37 C38 C39 C40 145.0(2) . . . . ?
C55 C38 C39 C40 2.0(3) . . . . ?
C21 C39 C40 C42 1.8(3) . . . . ?
C38 C39 C40 C42 -144.6(2) . . . . ?
C21 C39 C40 C56 144.3(2) . . . . ?
C38 C39 C40 C56 -2.1(2) . . . . ?
C26 C25 C41 C43 -0.8(3) . . . . ?
C24 C25 C41 C43 -143.3(2) . . . . ?
C26 C25 C41 C42 141.1(2) . . . . ?
C24 C25 C41 C42 -1.4(3) . . . . ?
C39 C40 C42 C23 -2.2(3) . . . . ?
C56 C40 C42 C23 -140.9(2) . . . . ?
C39 C40 C42 C41 136.7(2) . . . . ?
C56 C40 C42 C41 -2.0(3) . . . . ?
C22 C23 C42 C40 -2.9(3) . . . . ?
C24 C23 C42 C40 142.1(2) . . . . ?
C22 C23 C42 C41 -146.1(2) . . . . ?
C24 C23 C42 C41 -1.1(3) . . . . ?
C43 C41 C42 C40 0.9(3) . . . . ?
C25 C41 C42 C40 -140.8(2) . . . . ?
C43 C41 C42 C23 143.3(2) . . . . ?
C25 C41 C42 C23 1.5(3) . . . . ?
C42 C41 C43 C44 -136.8(2) . . . . ?
C25 C41 C43 C44 0.0(3) . . . . ?
C42 C41 C43 C57 0.3(3) . . . . ?
C25 C41 C43 C57 137.1(2) . . . . ?
C41 C43 C44 C45 0.2(4) . . . . ?
C57 C43 C44 C45 -141.3(2) . . . . ?
C41 C43 C44 C63 142.0(2) . . . . ?
C57 C43 C44 C63 0.6(3) . . . . ?
C63 C44 C45 C46 0.8(3) . . . . ?
C43 C44 C45 C46 138.4(2) . . . . ?
C63 C44 C45 C26 -137.3(2) . . . . ?
C43 C44 C45 C26 0.4(3) . . . . ?
C25 C26 C45 C44 -1.1(3) . . . . ?
C27 C26 C45 C44 141.0(2) . . . . ?
C25 C26 C45 C46 -143.8(2) . . . . ?
C27 C26 C45 C46 -1.7(3) . . . . ?
C44 C45 C46 C47 0.4(3) . . . . ?
C26 C45 C46 C47 143.0(2) . . . . ?
C44 C45 C46 C28 -142.2(2) . . . . ?
C26 C45 C46 C28 0.4(3) . . . . ?
C29 C28 C46 C47 0.8(3) . . . . ?
C27 C28 C46 C47 -141.6(2) . . . . ?
C29 C28 C46 C45 143.4(2) . . . . ?
C27 C28 C46 C45 1.0(3) . . . . ?
C45 C46 C47 C48 -138.7(2) . . . . ?
C28 C46 C47 C48 -0.6(3) . . . . ?
C45 C46 C47 C62 -1.0(3) . . . . ?
C28 C46 C47 C62 137.1(2) . . . . ?
C29 C30 C48 C47 0.6(3) . . . . ?
C31 C30 C48 C47 138.3(2) . . . . ?
C29 C30 C48 C49 -137.3(2) . . . . ?
C31 C30 C48 C49 0.4(3) . . . . ?
C46 C47 C48 C30 -0.1(3) . . . . ?
C62 C47 C48 C30 -142.2(2) . . . . ?
C46 C47 C48 C49 142.0(2) . . . . ?
C62 C47 C48 C49 -0.1(3) . . . . ?
C30 C48 C49 C50 -0.1(3) . . . . ?
C47 C48 C49 C50 -142.2(2) . . . . ?
C30 C48 C49 C61 142.1(2) . . . . ?
C47 C48 C49 C61 -0.1(3) . . . . ?
C48 C49 C50 C51 137.9(2) . . . . ?
C61 C49 C50 C51 0.2(3) . . . . ?
C48 C49 C50 C32 -0.4(4) . . . . ?
C61 C49 C50 C32 -138.1(2) . . . . ?
C31 C32 C50 C49 0.5(4) . . . . ?
C33 C32 C50 C49 142.5(2) . . . . ?
C31 C32 C50 C51 -142.2(2) . . . . ?
C33 C32 C50 C51 -0.2(3) . . . . ?
C49 C50 C51 C52 0.3(4) . . . . ?
C32 C50 C51 C52 143.1(2) . . . . ?
C49 C50 C51 C34 -143.1(2) . . . . ?
C32 C50 C51 C34 -0.4(3) . . . . ?
C35 C34 C51 C52 -0.7(4) . . . . ?
C33 C34 C51 C52 -142.7(2) . . . . ?
C35 C34 C51 C50 142.8(2) . . . . ?
C33 C34 C51 C50 0.8(3) . . . . ?
C50 C51 C52 C60 -1.0(4) . . . . ?
C34 C51 C52 C60 138.0(2) . . . . ?
C50 C51 C52 C53 -138.2(2) . . . . ?
C34 C51 C52 C53 0.8(4) . . . . ?
C37 C36 C53 C54 -0.7(3) . . . . ?
C35 C36 C53 C54 -137.9(2) . . . . ?
C37 C36 C53 C52 136.8(2) . . . . ?
C35 C36 C53 C52 -0.4(3) . . . . ?
C51 C52 C53 C36 -0.3(4) . . . . ?
C60 C52 C53 C36 -142.1(2) . . . . ?
C51 C52 C53 C54 141.7(2) . . . . ?
C60 C52 C53 C54 -0.1(3) . . . . ?
C36 C53 C54 C55 -0.3(3) . . . . ?
C52 C53 C54 C55 -142.3(2) . . . . ?
C36 C53 C54 C59 142.4(2) . . . . ?
C52 C53 C54 C59 0.4(3) . . . . ?
C59 C54 C55 C56 0.9(3) . . . . ?
C53 C54 C55 C56 139.2(2) . . . . ?
C59 C54 C55 C38 -136.7(2) . . . . ?
C53 C54 C55 C38 1.6(3) . . . . ?
C37 C38 C55 C54 -1.9(3) . . . . ?
C39 C38 C55 C54 141.2(2) . . . . ?
C37 C38 C55 C56 -144.2(2) . . . . ?
C39 C38 C55 C56 -1.1(3) . . . . ?
C54 C55 C56 C57 -0.2(3) . . . . ?
C38 C55 C56 C57 142.1(2) . . . . ?
C54 C55 C56 C40 -142.6(2) . . . . ?
C38 C55 C56 C40 -0.3(3) . . . . ?
C42 C40 C56 C57 2.0(3) . . . . ?
C39 C40 C56 C57 -140.8(2) . . . . ?
C42 C40 C56 C55 144.3(2) . . . . ?
C39 C40 C56 C55 1.5(3) . . . . ?
C55 C56 C57 C58 -0.8(3) . . . . ?
C40 C56 C57 C58 136.8(2) . . . . ?
C55 C56 C57 C43 -138.5(2) . . . . ?
C40 C56 C57 C43 -0.9(4) . . . . ?
C41 C43 C57 C56 -0.3(3) . . . . ?
C44 C43 C57 C56 141.5(2) . . . . ?
C41 C43 C57 C58 -142.5(2) . . . . ?
C44 C43 C57 C58 -0.7(3) . . . . ?
C56 C57 C58 C59 1.1(3) . . . . ?
C43 C57 C58 C59 143.4(2) . . . . ?
C56 C57 C58 C63 -141.8(2) . . . . ?
C43 C57 C58 C63 0.5(3) . . . . ?
C57 C58 C59 C60 -138.7(2) . . . . ?
C63 C58 C59 C60 -0.2(3) . . . . ?
C57 C58 C59 C54 -0.4(3) . . . . ?
C63 C58 C59 C54 138.1(2) . . . . ?
C55 C54 C59 C58 -0.6(3) . . . . ?
C53 C54 C59 C58 -143.2(2) . . . . ?
C55 C54 C59 C60 142.2(2) . . . . ?
C53 C54 C59 C60 -0.5(3) . . . . ?
C58 C59 C60 C61 0.0(3) . . . . ?
C54 C59 C60 C61 -142.8(2) . . . . ?
C58 C59 C60 C52 143.1(2) . . . . ?
C54 C59 C60 C52 0.4(3) . . . . ?
C51 C52 C60 C61 1.2(4) . . . . ?
C53 C52 C60 C61 143.0(2) . . . . ?
C51 C52 C60 C59 -141.9(2) . . . . ?
C53 C52 C60 C59 -0.2(3) . . . . ?
C59 C60 C61 C62 0.3(3) . . . . ?
C52 C60 C61 C62 -138.7(2) . . . . ?
C59 C60 C61 C49 138.3(2) . . . . ?
C52 C60 C61 C49 -0.7(3) . . . . ?
C50 C49 C61 C60 0.0(3) . . . . ?
C48 C49 C61 C60 -142.3(2) . . . . ?
C50 C49 C61 C62 142.5(2) . . . . ?
C48 C49 C61 C62 0.2(3) . . . . ?
C60 C61 C62 C63 -0.2(3) . . . . ?
C49 C61 C62 C63 -142.7(2) . . . . ?
C60 C61 C62 C47 142.2(2) . . . . ?
C49 C61 C62 C47 -0.3(3) . . . . ?
C46 C47 C62 C63 0.5(3) . . . . ?
C48 C47 C62 C63 142.7(2) . . . . ?
C46 C47 C62 C61 -142.0(2) . . . . ?
C48 C47 C62 C61 0.2(3) . . . . ?
C61 C62 C63 C44 138.7(2) . . . . ?
C47 C62 C63 C44 0.7(3) . . . . ?
C61 C62 C63 C58 0.0(3) . . . . ?
C47 C62 C63 C58 -138.0(2) . . . . ?
C45 C44 C63 C62 -1.3(3) . . . . ?
C43 C44 C63 C62 -143.3(2) . . . . ?
C45 C44 C63 C58 141.7(2) . . . . ?
C43 C44 C63 C58 -0.2(3) . . . . ?
C59 C58 C63 C62 0.2(3) . . . . ?
C57 C58 C63 C62 143.1(2) . . . . ?
C59 C58 C63 C44 -143.1(2) . . . . ?
C57 C58 C63 C44 -0.2(3) . . . . ?
N1 C1 C64 C65 -40.8(4) . . . . ?
C2 C1 C64 C65 138.5(3) . . . . ?
N1 C1 C64 C69 138.7(3) . . . . ?
C2 C1 C64 C69 -42.0(4) . . . . ?
C69 C64 C65 C66 4.2(5) . . . . ?
C1 C64 C65 C66 -176.4(4) . . . . ?
C64 C65 C66 C67 -1.5(6) . . . . ?
C65 C66 C67 C68 -2.6(7) . . . . ?
C66 C67 C68 C69 3.9(6) . . . . ?
C67 C68 C69 C64 -1.2(6) . . . . ?
C65 C64 C69 C68 -2.8(5) . . . . ?
C1 C64 C69 C68 177.7(3) . . . . ?
C9 C2 C70 C75 -127.5(3) . . . . ?
C3 C2 C70 C75 -18.0(5) . . . . ?
C1 C2 C70 C75 107.8(3) . . . . ?
C9 C2 C70 C71 58.5(3) . . . . ?
C3 C2 C70 C71 168.0(3) . . . . ?
C1 C2 C70 C71 -66.2(3) . . . . ?
C75 C70 C71 C72 1.0(4) . . . . ?
C2 C70 C71 C72 175.6(3) . . . . ?
C70 C71 C72 C73 -2.3(4) . . . . ?
C71 C72 C73 C74 1.3(5) . . . . ?
C72 C73 C74 C75 1.0(5) . . . . ?
C73 C74 C75 C70 -2.2(5) . . . . ?
C71 C70 C75 C74 1.2(4) . . . . ?
C2 C70 C75 C74 -172.8(3) . . . . ?
C101 C7 C76 N2 129(2) . . . . ?
N1 C7 C76 N2 -94.2(2) . . . . ?
C6 C7 C76 N2 28.3(3) . . . . ?
C8 C7 C76 N2 138.3(3) . . . . ?
C121 C7 C76 N2 28.0(11) . . . . ?
C101 C7 C76 C77 -54(2) . . . . ?
N1 C7 C76 C77 82.6(3) . . . . ?
C6 C7 C76 C77 -154.9(3) . . . . ?
C8 C7 C76 C77 -44.9(4) . . . . ?
C121 C7 C76 C77 -155.2(11) . . . . ?
N2 C76 C77 C78 0.5(4) . . . . ?
C7 C76 C77 C78 -176.1(2) . . . . ?
C76 C77 C78 C79 -1.2(4) . . . . ?
C77 C78 C79 C80 1.0(4) . . . . ?
C78 C79 C80 N2 -0.1(4) . . . . ?
C64 C1 N1 C100 -69.4(7) . . . . ?
C2 C1 N1 C100 111.3(7) . . . . ?
C64 C1 N1 C7 -178.8(2) . . . . ?
C2 C1 N1 C7 2.0(4) . . . . ?
C101 C7 N1 C100 -84(2) . . . . ?
C6 C7 N1 C100 12.9(7) . . . . ?
C8 C7 N1 C100 -96.9(7) . . . . ?
C76 C7 N1 C100 137.6(7) . . . . ?
C121 C7 N1 C100 27.0(13) . . . . ?
C101 C7 N1 C1 -11(2) . . . . ?
C6 C7 N1 C1 86.3(3) . . . . ?
C8 C7 N1 C1 -23.4(4) . . . . ?
C76 C7 N1 C1 -148.9(2) . . . . ?
C121 C7 N1 C1 100.5(11) . . . . ?
C79 C80 N2 C76 -0.6(4) . . . . ?
C77 C76 N2 C80 0.3(4) . . . . ?
C7 C76 N2 C80 177.1(2) . . . . ?
C87 C81 C83 C82 0.8(5) . . . . ?
C84 C82 C83 C81 -0.6(5) . . . . ?
C83 C82 C84 C86 -0.1(4) . . . . ?
C82 C84 C86 C87 0.5(5) . . . . ?
C83 C81 C87 C86 -0.3(5) . . . . ?
C84 C86 C87 C81 -0.4(5) . . . . ?
C96 C85 C91 C93 0.9(6) . . . . ?
C98 C88 C92 C97 -0.5(6) . . . . ?
C85 C91 C93 C95 -0.2(6) . . . . ?
C97 C90 C94 C98 1.2(7) . . . . ?
C91 C93 C95 C89 0.1(6) . . . . ?
C96 C89 C95 C93 -0.8(6) . . . . ?
C95 C89 C96 C85 1.5(6) . . . . ?
C91 C85 C96 C89 -1.6(6) . . . . ?
C94 C90 C97 C92 -0.3(7) . . . . ?
C88 C92 C97 C90 0.0(7) . . . . ?
C92 C88 C98 C94 1.4(6) . . . . ?
C90 C94 C98 C88 -1.7(7) . . . . ?
C103 C4 C99 C100 -12(2) . . . . ?
C3 C4 C99 C100 3.4(11) . . . . ?
C15 C4 C99 C100 163.0(7) . . . . ?
C5 C4 C99 C100 -112.4(10) . . . . ?
C103 C4 C99 C104 -147.3(19) . . . . ?
C3 C4 C99 C104 -131.6(9) . . . . ?
C15 C4 C99 C104 28.0(12) . . . . ?
C5 C4 C99 C104 112.6(12) . . . . ?
C103 C4 C99 C122 103.4(19) . . . . ?
C3 C4 C99 C122 119.2(8) . . . . ?
C15 C4 C99 C122 -81.2(9) . . . . ?
C5 C4 C99 C122 3.3(7) . . . . ?
C100 C99 C104 C105 66(2) . . . . ?
C122 C99 C104 C105 -57(2) . . . . ?
C4 C99 C104 C105 -159.4(17) . . . . ?
C100 C99 C104 C123 -117.1(15) . . . . ?
C122 C99 C104 C123 119.5(16) . . . . ?
C4 C99 C104 C123 17(2) . . . . ?
C1 N1 C100 C109 57.5(9) . . . . ?
C7 N1 C100 C109 168.5(7) . . . . ?
C1 N1 C100 C99 -114.7(13) . . . . ?
C7 N1 C100 C99 -3.6(15) . . . . ?
C104 C99 C100 N1 -140.7(12) . . . . ?
C122 C99 C100 N1 -21.8(18) . . . . ?
C4 C99 C100 N1 80.5(14) . . . . ?
C104 C99 C100 C109 47.5(15) . . . . ?
C122 C99 C100 C109 166.4(12) . . . . ?
C4 C99 C100 C109 -91.3(13) . . . . ?
C108 C107 C106 C105 9(3) . . . . ?
C105 C104 C123 C108 -5(3) . . . . ?
C99 C104 C123 C108 178.5(15) . . . . ?
C18 C17 C122 C121 -37(2) . . . . ?
C16 C17 C122 C121 130.4(17) . . . . ?
C5 C17 C122 C121 93(2) . . . . ?
C18 C17 C122 C99 177.1(9) . . . . ?
C16 C17 C122 C99 -15.3(17) . . . . ?
C5 C17 C122 C99 -52.5(12) . . . . ?
C100 C99 C122 C121 23(3) . . . . ?
C104 C99 C122 C121 146(2) . . . . ?
C4 C99 C122 C121 -91(2) . . . . ?
C100 C99 C122 C17 168.9(10) . . . . ?
C104 C99 C122 C17 -68.1(14) . . . . ?
C4 C99 C122 C17 54.4(12) . . . . ?
C104 C123 C108 C107 12(3) . . . . ?
C106 C107 C108 C123 -15(3) . . . . ?
C4 C103 C102 C101 4(5) . . . . ?
C12 C103 C102 C101 151(3) . . . . ?
C4 C103 C102 C10 -145(3) . . . . ?
C12 C103 C102 C10 2(3) . . . . ?
C24 C10 C102 C103 134.0(17) . . . . ?
C9 C10 C102 C103 -148(3) . . . . ?
C11 C10 C102 C103 -0.9(19) . . . . ?
C24 C10 C102 C101 -21(2) . . . . ?
C9 C10 C102 C101 57(2) . . . . ?
C11 C10 C102 C101 -156(2) . . . . ?
C107 C106 C105 C104 -2(4) . . . . ?
C123 C104 C105 C106 -1(4) . . . . ?
C99 C104 C105 C106 176.5(19) . . . . ?
N1 C100 C109 C110 27.5(15) . . . . ?
C99 C100 C109 C110 -159.8(12) . . . . ?
N1 C100 C109 C114 -147.0(10) . . . . ?
C99 C100 C109 C114 25.7(17) . . . . ?
C114 C109 C110 C111 0.0 . . . . ?
C100 C109 C110 C111 -174.6(14) . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C109 0.0 . . . . ?
C110 C109 C114 C113 0.0 . . . . ?
C100 C109 C114 C113 174.3(15) . . . . ?
C120 C115 C116 C117 0.0 . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
C118 C119 C120 C115 0.0 . . . . ?
C116 C115 C120 C119 0.0 . . . . ?
C19 C20 C121 C122 26(3) . . . . ?
C21 C20 C121 C122 -139.1(18) . . . . ?
C6 C20 C121 C122 -78(6) . . . . ?
C19 C20 C121 C7 174.9(11) . . . . ?
C21 C20 C121 C7 10(3) . . . . ?
C6 C20 C121 C7 71(6) . . . . ?
C17 C122 C121 C20 8(3) . . . . ?
C99 C122 C121 C20 148.4(18) . . . . ?
C17 C122 C121 C7 -142.4(17) . . . . ?
C99 C122 C121 C7 -2(3) . . . . ?
C101 C7 C121 C20 -51(3) . . . . ?
N1 C7 C121 C20 -174.9(14) . . . . ?
C6 C7 C121 C20 -107(6) . . . . ?
C8 C7 C121 C20 -45(2) . . . . ?
C76 C7 C121 C20 71(2) . . . . ?
C101 C7 C121 C122 100(3) . . . . ?
N1 C7 C121 C122 -24(2) . . . . ?
C6 C7 C121 C122 44(4) . . . . ?
C8 C7 C121 C122 106(2) . . . . ?
C76 C7 C121 C122 -137.4(19) . . . . ?
C103 C4 C3 C12 -70(9) . . . . ?
C15 C4 C3 C12 20.3(6) . . . . ?
C5 C4 C3 C12 -118.2(4) . . . . ?
C99 C4 C3 C12 179.9(6) . . . . ?
C103 C4 C3 C2 90(9) . . . . ?
C15 C4 C3 C2 -179.5(4) . . . . ?
C5 C4 C3 C2 42.0(7) . . . . ?
C99 C4 C3 C2 -20.0(8) . . . . ?
C13 C12 C3 C4 -26.6(6) . . . . ?
C103 C12 C3 C4 67(9) . . . . ?
C11 C12 C3 C4 125.9(4) . . . . ?
C13 C12 C3 C2 171.6(3) . . . . ?
C103 C12 C3 C2 -95(9) . . . . ?
C11 C12 C3 C2 -36.0(5) . . . . ?
C9 C2 C3 C4 -92.5(5) . . . . ?
C1 C2 C3 C4 25.1(6) . . . . ?
C70 C2 C3 C4 150.0(4) . . . . ?
C9 C2 C3 C12 68.0(4) . . . . ?
C1 C2 C3 C12 -174.4(3) . . . . ?
C70 C2 C3 C12 -49.5(5) . . . . ?
N1 C7 C101 C102 27(4) . . . . ?
C6 C7 C101 C102 -84(3) . . . . ?
C8 C7 C101 C102 114(14) . . . . ?
C76 C7 C101 C102 159(2) . . . . ?
C121 C7 C101 C102 -96(3) . . . . ?
N1 C7 C101 C22 -166(2) . . . . ?
C6 C7 C101 C22 82(3) . . . . ?
C8 C7 C101 C22 -80(12) . . . . ?
C76 C7 C101 C22 -35(4) . . . . ?
C121 C7 C101 C22 70(3) . . . . ?
C103 C102 C101 C7 45(5) . . . . ?
C10 C102 C101 C7 -165(3) . . . . ?
C103 C102 C101 C22 -122(3) . . . . ?
C10 C102 C101 C22 28(4) . . . . ?
C23 C22 C101 C7 169(2) . . . . ?
C8 C22 C101 C7 107(11) . . . . ?
C21 C22 C101 C7 -46(4) . . . . ?
C23 C22 C101 C102 -24(4) . . . . ?
C8 C22 C101 C102 -86(10) . . . . ?
C21 C22 C101 C102 121(3) . . . . ?
C10 C9 C8 C22 -1.4(8) . . . . ?
C2 C9 C8 C22 -157.4(4) . . . . ?
C10 C9 C8 C7 155.1(4) . . . . ?
C2 C9 C8 C7 -0.9(7) . . . . ?
C23 C22 C8 C9 -20.6(7) . . . . ?
C21 C22 C8 C9 133.0(5) . . . . ?
C101 C22 C8 C9 104(10) . . . . ?
C23 C22 C8 C7 -178.2(3) . . . . ?
C21 C22 C8 C7 -24.6(6) . . . . ?
C101 C22 C8 C7 -54(10) . . . . ?
C101 C7 C8 C9 -76(12) . . . . ?
N1 C7 C8 C9 22.8(6) . . . . ?
C6 C7 C8 C9 -94.8(5) . . . . ?
C76 C7 C8 C9 144.8(4) . . . . ?
C121 C7 C8 C9 -107.5(11) . . . . ?
C101 C7 C8 C22 81(12) . . . . ?
N1 C7 C8 C22 -179.4(3) . . . . ?
C6 C7 C8 C22 63.0(5) . . . . ?
C76 C7 C8 C22 -57.4(5) . . . . ?
C121 C7 C8 C22 50.3(11) . . . . ?
