#------------------------------------------------------------------------------
#$Date: 2020-01-01 00:16:06 +0200 (Wed, 01 Jan 2020) $
#$Revision: 246323 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/72/4517284.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_4517284
loop_
_publ_author_name
'Wakahara, Takatsugu'
'Nagaoka, Kahori'
'Nakagawa, Akari'
'Hirata, Chika'
'Matsushita, Yoshitaka'
'Miyazawa, Kun'ichi'
'Ito, Osamu'
'Wada, Yoshiki'
'Takagi, Makito'
'Ishimoto, Takayoshi'
'Tachikawa, Masanori'
'Tsukagoshi, Kazuhito'
_publ_section_title
;
 One-dimensional Fullerene/Porphyrin Cocrystals: Near-infrared Light
 Sensing Through Component Interactions.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.9b18784
_journal_year                    2019
_chemical_formula_sum            'C200 H78 N4 O8'
_chemical_formula_weight         2664.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 103.1050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9823(4)
_cell_length_b                   22.3768(6)
_cell_length_c                   19.3193(5)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      2.23
_cell_volume                     5887.2(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_collection       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36637
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.001
_diffrn_reflns_theta_max         24.001
_diffrn_reflns_theta_min         1.495
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear (Rigaku, 1997--2002)
;
_exptl_crystal_colour            'Dark purple'
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.062
_refine_diff_density_max         2.147
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.713
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         9197
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      2.723
_refine_ls_R_factor_all          0.2275
_refine_ls_R_factor_gt           0.1979
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5325
_refine_ls_wR_factor_ref         0.5692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6923
_reflns_number_total             9197
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am9b18784_si_002.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517284
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C01 C 0.6616(10) 0.3807(6) 0.4414(6) 0.096(4) Uani 1 1 d D . . . .
H01A H 0.666344 0.353372 0.481737 0.144 Uiso 1 1 calc R U . . .
H01B H 0.592940 0.383920 0.415538 0.144 Uiso 1 1 calc R U . . .
H01C H 0.686053 0.420189 0.458909 0.144 Uiso 1 1 calc R U . . .
C02 C 0.7198(7) 0.3579(4) 0.3946(4) 0.062(2) Uani 1 1 d D . . . .
C03 C 0.7453(7) 0.3930(4) 0.3438(6) 0.076(3) Uani 1 1 d D . . . .
H03 H 0.723366 0.433235 0.338654 0.091 Uiso 1 1 calc R U . . .
C04 C 0.8036(8) 0.3706(5) 0.2986(6) 0.083(3) Uani 1 1 d . . . . .
H04 H 0.818874 0.395037 0.262418 0.100 Uiso 1 1 calc R U . . .
C05 C 0.8370(7) 0.3144(5) 0.3076(6) 0.082(3) Uani 1 1 d . . . . .
H05 H 0.881128 0.299780 0.280776 0.099 Uiso 1 1 calc R U . . .
C06 C 0.8073(7) 0.2784(4) 0.3555(6) 0.070(3) Uani 1 1 d . . . . .
H06 H 0.822301 0.236978 0.356270 0.083 Uiso 1 1 calc R U . . .
C07 C 0.7552(6) 0.3010(4) 0.4036(5) 0.056(2) Uani 1 1 d . . . . .
H07 H 0.744658 0.277117 0.441882 0.067 Uiso 1 1 calc R U . . .
C001 C 0.1870(16) 0.4552(7) 0.4810(10) 0.160(7) Uiso 1 1 d D . . . .
C002 C 0.106(2) 0.4276(9) 0.4814(13) 0.205(10) Uiso 1 1 d D . . . .
H002 H 0.107261 0.400641 0.519614 0.246 Uiso 1 1 calc R U . . .
C003 C 0.0101(17) 0.4331(9) 0.4291(11) 0.177(8) Uiso 1 1 d D . . . .
H003 H -0.045685 0.410701 0.434094 0.212 Uiso 1 1 calc R U . . .
C004 C 0.0059(16) 0.4703(8) 0.3755(10) 0.157(7) Uiso 1 1 d D . . . .
H004 H -0.054950 0.474106 0.341844 0.189 Uiso 1 1 calc R U . . .
C005 C 0.0855(14) 0.5049(8) 0.3648(10) 0.144(6) Uiso 1 1 d D . . . .
H005 H 0.086188 0.532256 0.327307 0.173 Uiso 1 1 calc R U . . .
C006 C 0.1607(15) 0.4904(8) 0.4196(10) 0.160(7) Uiso 1 1 d D . . . .
H006 H 0.216883 0.512307 0.414601 0.192 Uiso 1 1 calc R U . . .
C007 C 0.2768(9) 0.4506(6) 0.5292(6) 0.098(4) Uiso 1 1 d . . . . .
H07A H 0.284893 0.484322 0.562361 0.147 Uiso 1 1 calc R U . . .
H07B H 0.329784 0.451023 0.503600 0.147 Uiso 1 1 calc R U . . .
H07C H 0.279148 0.413058 0.555740 0.147 Uiso 1 1 calc R U . . .
C1 C 0.4283(9) 0.1622(5) 0.2508(7) 0.089(4) Uani 1 1 d . . . . .
C2 C 0.4921(6) 0.1364(4) 0.3104(6) 0.070(3) Uani 1 1 d . . . . .
C3 C 0.4710(6) 0.0784(3) 0.3317(5) 0.055(2) Uani 1 1 d . . . . .
C4 C 0.4897(6) 0.0717(4) 0.4053(5) 0.067(3) Uani 1 1 d . . . . .
C5 C 0.4253(8) 0.0354(4) 0.4328(5) 0.081(3) Uani 1 1 d . . . . .
C6 C 0.3551(13) 0.0090(6) 0.4009(11) 0.133(6) Uiso 1 1 d D . . . .
C7 C 0.2917(9) 0.0384(6) 0.4904(7) 0.092(3) Uiso 1 1 d . . . . .
C8 C 0.2354(8) 0.0809(5) 0.5207(5) 0.073(3) Uani 1 1 d . . . . .
C9 C 0.1318(11) 0.0928(5) 0.4767(11) 0.146(8) Uani 1 1 d . . . . .
C10 C 0.1128(16) 0.1539(6) 0.4864(12) 0.122(7) Uani 1 1 d . . . . .
C11 C 0.1070(9) 0.0582(6) 0.4127(6) 0.084(3) Uiso 1 1 d . . . . .
C12 C 0.4133(8) 0.2260(4) 0.2590(6) 0.068(3) Uani 1 1 d . . . . .
C13 C 0.3119(13) 0.2387(6) 0.2244(6) 0.112(5) Uani 1 1 d . . . . .
C14 C 0.2589(14) 0.2779(6) 0.2488(9) 0.125(6) Uani 1 1 d . . . . .
C15 C 0.2876(13) 0.3074(3) 0.3080(7) 0.122(7) Uani 1 1 d D . . . .
C16 C 0.3709(11) 0.3026(3) 0.3494(6) 0.089(4) Uani 1 1 d D . . . .
C17 C 0.4527(10) 0.2561(7) 0.3272(9) 0.126(6) Uani 1 1 d . . . . .
C18 C 0.5082(11) 0.2226(15) 0.3798(13) 0.233(17) Uani 1 1 d . . . . .
C19 C 0.5308(9) 0.1725(6) 0.3829(7) 0.083(3) Uiso 1 1 d . . . . .
C20 C 0.5305(7) 0.1309(9) 0.4400(7) 0.167(10) Uani 1 1 d . . . . .
C21 C 0.4930(11) 0.1409(8) 0.5020(9) 0.163(9) Uani 1 1 d . . . . .
C22 C 0.4767(7) 0.2007(9) 0.5129(8) 0.135(7) Uani 1 1 d . . . . .
C23 C 0.4753(8) 0.2544(6) 0.4517(7) 0.098(4) Uani 1 1 d . . . . .
C24 C 0.4010(16) 0.2997(5) 0.4195(12) 0.154(7) Uiso 1 1 d D . . . .
C25 C 0.3335(17) 0.3023(5) 0.4521(12) 0.192(11) Uani 1 1 d D . . . .
C26 C 0.2203(8) 0.3085(3) 0.4161(6) 0.072(3) Uani 1 1 d D . . . .
C27 C 0.1981(12) 0.3108(4) 0.3491(7) 0.097(4) Uani 1 1 d D . . . .
C28 C 0.1282(13) 0.2842(6) 0.3123(9) 0.110(5) Uani 1 1 d . . . . .
C29 C 0.0657(8) 0.2495(6) 0.3385(7) 0.088(4) Uani 1 1 d . . . . .
C30 C 0.0285(8) 0.1929(9) 0.3082(10) 0.119(6) Uani 1 1 d . . . . .
C31 C 0.0469(13) 0.1737(10) 0.2464(9) 0.119(5) Uani 1 1 d . . . . .
C32 C 0.1078(15) 0.2136(11) 0.2288(12) 0.172(10) Uani 1 1 d . . . . .
C33 C 0.1727(14) 0.1642(9) 0.1861(6) 0.134(6) Uiso 1 1 d D . . . .
C34 C 0.2684(13) 0.1744(7) 0.1919(4) 0.134(7) Uani 1 1 d D . . . .
C35 C 0.3479(8) 0.1312(4) 0.2152(4) 0.068(3) Uani 1 1 d D . . . .
C36 C 0.3268(8) 0.0757(4) 0.2329(4) 0.076(3) Uani 1 1 d D . . . .
C37 C 0.3893(7) 0.0477(3) 0.2928(5) 0.061(2) Uani 1 1 d . . . . .
C38 C 0.1553(15) 0.0284(8) 0.3065(9) 0.121(5) Uiso 1 1 d . . . . .
C39 C 0.2190(13) 0.0241(6) 0.2827(8) 0.112(5) Uani 1 1 d . . . . .
C40 C 0.2211(8) 0.0650(4) 0.2263(4) 0.071(3) Uani 1 1 d D . . . .
C41 C 0.1605(8) 0.1109(5) 0.2032(4) 0.078(3) Uani 1 1 d D . . . .
C42 C 0.0774(8) 0.1186(10) 0.2354(7) 0.122(6) Uani 1 1 d . . . . .
C43 C 0.0779(9) 0.0727(9) 0.2962(8) 0.138(8) Uani 1 1 d . . . . .
C44 C 0.0450(9) 0.0940(8) 0.3584(8) 0.110(5) Uani 1 1 d . . . . .
C45 C 0.0259(8) 0.1477(7) 0.3603(14) 0.129(7) Uani 1 1 d . . . . .
C46 C 0.0636(10) 0.1862(7) 0.4360(10) 0.119(6) Uani 1 1 d . . . . .
C47 C 0.2020(14) 0.1891(7) 0.5331(7) 0.115(6) Uani 1 1 d . . . . .
C48 C 0.2306(9) 0.2465(6) 0.5169(5) 0.089(4) Uani 1 1 d . . . . .
C49 C 0.1667(9) 0.2745(4) 0.4559(5) 0.067(3) Uani 1 1 d . . . . .
C50 C 0.0865(7) 0.2450(5) 0.4186(6) 0.070(3) Uani 1 1 d . . . . .
C51 C 0.3342(9) 0.2579(5) 0.5230(5) 0.078(3) Uani 1 1 d . . . . .
C52 C 0.3972(7) 0.2114(5) 0.5464(5) 0.072(3) Uani 1 1 d . . . . .
C53 C 0.3587(16) 0.1568(6) 0.5598(5) 0.146(8) Uani 1 1 d D . . . .
C54 C 0.4208(9) 0.0972(7) 0.5275(7) 0.103(4) Uiso 1 1 d D . . . .
C55 C 0.2753(18) 0.1340(10) 0.5519(6) 0.173(10) Uani 1 1 d . . . . .
C56 C 0.2596(11) 0.0154(6) 0.4353(8) 0.101(4) Uiso 1 1 d . . . . .
C57 C 0.1850(9) 0.0195(5) 0.4008(6) 0.088(3) Uiso 1 1 d . . . . .
C58 C 0.3347(9) 0.0134(4) 0.3335(9) 0.103(5) Uani 1 1 d D . . . .
C59 C 0.1586(12) 0.2582(9) 0.2399(10) 0.152(10) Uani 1 1 d . . . . .
C60 C 0.3899(11) 0.0508(7) 0.4959(8) 0.113(4) Uiso 1 1 d . . . . .
C61 C -0.0154(4) 0.4035(3) 0.1089(3) 0.0317(15) Uani 1 1 d . . . . .
C62 C 0.0286(5) 0.3830(3) 0.1779(4) 0.0407(17) Uani 1 1 d . . . . .
H62 H 0.006205 0.350579 0.201704 0.049 Uiso 1 1 calc R U . . .
C63 C 0.1097(5) 0.4180(3) 0.2048(4) 0.0409(17) Uani 1 1 d . . . . .
H63 H 0.153601 0.414043 0.250003 0.049 Uiso 1 1 calc R U . . .
C64 C 0.1148(4) 0.4612(3) 0.1517(3) 0.0315(15) Uani 1 1 d . . . . .
C65 C 0.1851(4) 0.5068(3) 0.1559(3) 0.0301(15) Uani 1 1 d . . . . .
C66 C 0.2696(4) 0.5074(3) 0.2183(4) 0.0347(16) Uani 1 1 d . . . . .
C67 C 0.3435(5) 0.4640(3) 0.2223(3) 0.0313(15) Uani 1 1 d . . . . .
H67 H 0.335431 0.432925 0.187968 0.038 Uiso 1 1 calc R U . . .
C68 C 0.4277(4) 0.4663(3) 0.2759(3) 0.0328(15) Uani 1 1 d . . . . .
C69 C 0.4402(6) 0.5111(3) 0.3290(4) 0.0487(19) Uani 1 1 d . . . . .
H69 H 0.495342 0.511320 0.368107 0.058 Uiso 1 1 calc R U . . .
C70 C 0.3686(6) 0.5542(3) 0.3211(5) 0.056(2) Uani 1 1 d . . . . .
C71 C 0.2841(6) 0.5515(3) 0.2700(4) 0.053(2) Uani 1 1 d . . . . .
H71 H 0.234107 0.580365 0.269645 0.064 Uiso 1 1 calc R U . . .
C72 C 0.5081(6) 0.3897(4) 0.2292(4) 0.055(2) Uani 1 1 d . . . . .
H72A H 0.502033 0.412482 0.185132 0.083 Uiso 1 1 calc R U . . .
H72B H 0.455081 0.360166 0.223194 0.083 Uiso 1 1 calc R U . . .
H72C H 0.571645 0.369101 0.240478 0.083 Uiso 1 1 calc R U . . .
C73 C 0.4659(9) 0.6040(6) 0.4242(7) 0.103(4) Uani 1 1 d . . . . .
H73A H 0.470792 0.571346 0.458587 0.154 Uiso 1 1 calc R U . . .
H73B H 0.468267 0.642398 0.448898 0.154 Uiso 1 1 calc R U . . .
H73C H 0.520744 0.601544 0.400462 0.154 Uiso 1 1 calc R U . . .
C74 C 0.1826(4) 0.5504(3) 0.1033(4) 0.0319(15) Uani 1 1 d . . . . .
C75 C 0.2533(4) 0.5985(3) 0.1098(4) 0.0388(17) Uani 1 1 d . . . . .
H75 H 0.306888 0.606102 0.148860 0.047 Uiso 1 1 calc R U . . .
C76 C 0.2278(5) 0.6298(3) 0.0499(4) 0.0369(16) Uani 1 1 d . . . . .
H76 H 0.259721 0.664607 0.038195 0.044 Uiso 1 1 calc R U . . .
C77 C 0.1420(4) 0.6010(3) 0.0055(4) 0.0297(15) Uani 1 1 d . . . . .
C78 C 0.0953(4) 0.6212(3) -0.0640(3) 0.0299(15) Uani 1 1 d . . . . .
C79 C 0.1403(5) 0.6765(3) -0.0880(3) 0.0325(15) Uani 1 1 d . . . . .
C80 C 0.0995(5) 0.7324(3) -0.0809(3) 0.0336(15) Uani 1 1 d . . . . .
H80 H 0.042108 0.735992 -0.062584 0.040 Uiso 1 1 calc R U . . .
C81 C 0.1438(6) 0.7820(3) -0.1008(4) 0.0413(18) Uani 1 1 d D . . . .
C82 C 0.2270(6) 0.7785(3) -0.1274(4) 0.048(2) Uani 1 1 d . . . . .
H82 H 0.256080 0.813584 -0.141243 0.058 Uiso 1 1 calc R U . . .
C83 C 0.2666(6) 0.7239(4) -0.1333(4) 0.053(2) Uani 1 1 d . . . . .
C84 C 0.2248(6) 0.6716(3) -0.1139(4) 0.047(2) Uani 1 1 d . . . . .
H84 H 0.253527 0.633741 -0.118320 0.057 Uiso 1 1 calc R U . . .
C85A C 0.0418(11) 0.8484(5) -0.0543(6) 0.074(4) Uani 0.735(14) 1 d D . P A 1
H85A H 0.073401 0.840831 -0.004398 0.089 Uiso 0.735(14) 1 calc R U P A 1
H85B H -0.014699 0.821661 -0.068977 0.089 Uiso 0.735(14) 1 calc R U P A 1
H85C H 0.019653 0.889992 -0.059953 0.089 Uiso 0.735(14) 1 calc R U P A 1
C85B C 0.142(3) 0.8919(8) -0.0993(17) 0.074(4) Uani 0.265(14) 1 d D . P A 2
H85D H 0.211645 0.891832 -0.076080 0.089 Uiso 0.265(14) 1 calc R U P A 2
H85E H 0.107350 0.921351 -0.076224 0.089 Uiso 0.265(14) 1 calc R U P A 2
H85F H 0.133449 0.902138 -0.149583 0.089 Uiso 0.265(14) 1 calc R U P A 2
C86 C 0.3880(12) 0.7620(6) -0.1915(9) 0.140(7) Uani 1 1 d . . . . .
H86A H 0.413721 0.792626 -0.155840 0.210 Uiso 1 1 calc R U . . .
H86B H 0.335388 0.779167 -0.228443 0.210 Uiso 1 1 calc R U . . .
H86C H 0.440927 0.747753 -0.212959 0.210 Uiso 1 1 calc R U . . .
O1 O 0.3735(6) 0.5991(3) 0.3714(4) 0.097(3) Uani 1 1 d . . . . .
O2 O 0.1046(6) 0.8385(2) -0.0938(3) 0.074(2) Uani 1 1 d D . . . .
O3 O 0.5020(4) 0.4279(2) 0.2838(3) 0.0518(15) Uani 1 1 d . . . . .
O4 O 0.3513(5) 0.7147(3) -0.1593(4) 0.079(2) Uani 1 1 d . . . . .
N1 N 0.1157(3) 0.5542(2) 0.0404(3) 0.0274(12) Uani 1 1 d . . . . .
H1N H 0.064882 0.530562 0.025454 0.033 Uiso 0.5 1 calc R U P . .
N2 N 0.0375(3) 0.4519(2) 0.0952(3) 0.0290(12) Uani 1 1 d . . . . .
H2N H 0.023837 0.473539 0.056205 0.035 Uiso 0.5 1 calc R U P . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C02 C01 H01A 109.5 .
C02 C01 H01B 109.5 .
H01A C01 H01B 109.5 .
C02 C01 H01C 109.5 .
H01A C01 H01C 109.5 .
H01B C01 H01C 109.5 .
C07 C02 C03 118.9(9) .
C07 C02 C01 119.3(9) .
C03 C02 C01 121.7(9) .
C02 C03 C04 121.4(9) .
C02 C03 H03 119.3 .
C04 C03 H03 119.3 .
C05 C04 C03 119.0(10) .
C05 C04 H04 120.5 .
C03 C04 H04 120.5 .
C04 C05 C06 119.6(10) .
C04 C05 H05 120.2 .
C06 C05 H05 120.2 .
C05 C06 C07 121.5(9) .
C05 C06 H06 119.2 .
C07 C06 H06 119.2 .
C02 C07 C06 118.7(9) .
C02 C07 H07 120.6 .
C06 C07 H07 120.6 .
C002 C001 C007 129(2) .
C002 C001 C006 102(2) .
C007 C001 C006 129(2) .
C001 C002 C003 128(3) .
C001 C002 H002 116.1 .
C003 C002 H002 116.1 .
C004 C003 C002 117(2) .
C004 C003 H003 121.4 .
C002 C003 H003 121.4 .
C003 C004 C005 124(2) .
C003 C004 H004 117.8 .
C005 C004 H004 117.8 .
C006 C005 C004 104.7(19) .
C006 C005 H005 127.7 .
C004 C005 H005 127.7 .
C005 C006 C001 144(2) .
C005 C006 H006 108.1 .
C001 C006 H006 108.1 .
C001 C007 H07A 109.5 .
C001 C007 H07B 109.5 .
H07A C007 H07B 109.5 .
C001 C007 H07C 109.5 .
H07A C007 H07C 109.5 .
H07B C007 H07C 109.5 .
C35 C1 C2 119.9(10) .
C35 C1 C12 115.5(10) .
C2 C1 C12 113.1(12) .
C1 C2 C3 118.6(10) .
C1 C2 C19 122.3(10) .
C3 C2 C19 105.0(9) .
C4 C3 C37 115.9(8) .
C4 C3 C2 113.1(8) .
C37 C3 C2 119.6(8) .
C3 C4 C5 117.4(8) .
C3 C4 C20 108.6(8) .
C5 C4 C20 122.8(7) .
C6 C5 C4 128.0(13) .
C6 C5 C60 98.8(13) .
C4 C5 C60 123.2(10) .
C5 C6 C58 117.3(18) .
C5 C6 C56 113.6(14) .
C58 C6 C56 113.4(14) .
C5 C6 C60 45.5(9) .
C58 C6 C60 147.8(12) .
C56 C6 C60 68.8(9) .
C56 C7 C60 109.1(14) .
C56 C7 C8 121.7(13) .
C60 C7 C8 117.5(12) .
C55 C8 C7 122.5(14) .
C55 C8 C9 109.2(14) .
C7 C8 C9 115.2(11) .
C10 C9 C11 128.3(17) .
C10 C9 C8 106.1(17) .
C11 C9 C8 113.5(9) .
C46 C10 C9 122(2) .
C46 C10 C47 111.8(13) .
C9 C10 C47 114.4(17) .
C9 C11 C44 108.4(13) .
C9 C11 C57 114.5(11) .
C44 C11 C57 124.5(12) .
C13 C12 C1 106.9(11) .
C13 C12 C17 116.8(11) .
C1 C12 C17 120.8(12) .
C14 C13 C12 122.8(16) .
C14 C13 C34 122.6(16) .
C12 C13 C34 104.2(10) .
C15 C14 C13 124.8(17) .
C15 C14 C59 111.0(15) .
C13 C14 C59 111.6(18) .
C16 C15 C14 124.8(13) .
C16 C15 C27 113.4(11) .
C14 C15 C27 109.5(12) .
C15 C16 C24 133.4(15) .
C15 C16 C17 118.6(10) .
C24 C16 C17 98.9(12) .
C18 C17 C12 117(2) .
C18 C17 C16 117.4(19) .
C12 C17 C16 112.1(11) .
C19 C18 C17 132(3) .
C19 C18 C23 118.5(15) .
C17 C18 C23 99(2) .
C18 C19 C20 127.8(18) .
C18 C19 C2 114.0(17) .
C20 C19 C2 106.6(12) .
C21 C20 C19 127.2(13) .
C21 C20 C4 109.4(13) .
C19 C20 C4 106.6(10) .
C22 C21 C20 112.6(18) .
C22 C21 C54 114.6(15) .
C20 C21 C54 123.5(14) .
C21 C22 C52 113.8(17) .
C21 C22 C23 124.1(13) .
C52 C22 C23 108.2(13) .
C24 C23 C22 132.7(12) .
C24 C23 C18 103.6(14) .
C22 C23 C18 108.1(12) .
C25 C24 C16 114(2) .
C25 C24 C23 111.0(17) .
C16 C24 C23 119.4(13) .
C24 C25 C26 125(2) .
C24 C25 C51 120.9(17) .
C26 C25 C51 103.3(11) .
C27 C26 C49 122.9(10) .
C27 C26 C25 116.3(12) .
C49 C26 C25 108.3(9) .
C28 C27 C26 123.6(13) .
C28 C27 C15 107.2(11) .
C26 C27 C15 117.4(11) .
C27 C28 C29 124.2(15) .
C27 C28 C59 109.7(14) .
C29 C28 C59 115.3(15) .
C28 C29 C30 123.9(15) .
C28 C29 C50 115.5(13) .
C30 C29 C50 109.0(13) .
C31 C30 C45 115.9(18) .
C31 C30 C29 121(2) .
C45 C30 C29 113.5(14) .
C32 C31 C42 109(2) .
C32 C31 C30 106(2) .
C42 C31 C30 124.5(17) .
C59 C32 C31 153(3) .
C59 C32 C33 105(2) .
C31 C32 C33 97.3(19) .
C41 C33 C34 109.5(18) .
C41 C33 C32 110.9(13) .
C34 C33 C32 117.9(13) .
C33 C34 C35 126.0(17) .
C33 C34 C13 117.6(12) .
C35 C34 C13 105.8(11) .
C36 C35 C1 123.1(9) .
C36 C35 C34 119.6(11) .
C1 C35 C34 107.5(10) .
C35 C36 C37 119.0(9) .
C35 C36 C40 113.8(9) .
C37 C36 C40 114.6(8) .
C3 C37 C36 119.7(8) .
C3 C37 C58 116.1(10) .
C36 C37 C58 112.0(9) .
C39 C38 C43 131.0(19) .
C39 C38 C57 113.3(16) .
C43 C38 C57 102.2(14) .
C38 C39 C40 115.0(18) .
C38 C39 C58 121.7(16) .
C40 C39 C58 110.4(11) .
C41 C40 C39 128.5(11) .
C41 C40 C36 116.7(9) .
C39 C40 C36 103.4(9) .
C33 C41 C40 134.3(14) .
C33 C41 C42 99.9(13) .
C40 C41 C42 117.2(12) .
C31 C42 C41 119.6(19) .
C31 C42 C43 115.8(14) .
C41 C42 C43 112.3(13) .
C38 C43 C44 118.4(18) .
C38 C43 C42 115.5(11) .
C44 C43 C42 117.2(16) .
C45 C44 C11 128.2(18) .
C45 C44 C43 117.0(18) .
C11 C44 C43 99.7(15) .
C44 C45 C30 129(2) .
C44 C45 C46 120(2) .
C30 C45 C46 101.3(12) .
C10 C46 C50 126.5(18) .
C10 C46 C45 112.3(16) .
C50 C46 C45 108.4(13) .
C48 C47 C10 124.0(11) .
C48 C47 C55 124.0(16) .
C10 C47 C55 97.3(14) .
C47 C48 C49 115.1(13) .
C47 C48 C51 118.3(11) .
C49 C48 C51 114.1(11) .
C50 C49 C26 116.7(9) .
C50 C49 C48 120.2(10) .
C26 C49 C48 111.8(11) .
C49 C50 C46 122.1(11) .
C49 C50 C29 117.0(9) .
C46 C50 C29 107.6(13) .
C52 C51 C48 116.6(11) .
C52 C51 C25 126.8(11) .
C48 C51 C25 102.5(11) .
C51 C52 C53 119.0(13) .
C51 C52 C22 119.0(13) .
C53 C52 C22 108.2(14) .
C55 C53 C52 137(2) .
C55 C53 C54 99.6(15) .
C52 C53 C54 110.8(15) .
C60 C54 C21 123.3(15) .
C60 C54 C53 131.3(13) .
C21 C54 C53 92.5(11) .
C53 C55 C8 132(2) .
C53 C55 C47 104.2(18) .
C8 C55 C47 112.9(18) .
C57 C56 C7 128.5(16) .
C57 C56 C6 120.6(15) .
C7 C56 C6 103.2(14) .
C56 C57 C11 126.4(14) .
C56 C57 C38 126.4(14) .
C11 C57 C38 94.9(11) .
C6 C58 C37 125.3(15) .
C6 C58 C39 124.3(12) .
C37 C58 C39 99.3(11) .
C32 C59 C14 141.7(17) .
C32 C59 C28 100.7(17) .
C14 C59 C28 102.7(18) .
C54 C60 C7 116.0(14) .
C54 C60 C5 117.8(14) .
C7 C60 C5 114.1(13) .
C54 C60 C6 145.7(14) .
C7 C60 C6 78.8(10) .
C5 C60 C6 35.6(7) .
C78 C61 N2 126.7(6) 3_565
C78 C61 C62 125.9(6) 3_565
N2 C61 C62 107.4(6) .
C63 C62 C61 108.5(6) .
C63 C62 H62 125.7 .
C61 C62 H62 125.7 .
C62 C63 C64 106.5(6) .
C62 C63 H63 126.8 .
C64 C63 H63 126.7 .
N2 C64 C65 124.9(5) .
N2 C64 C63 108.2(5) .
C65 C64 C63 126.9(6) .
C74 C65 C64 124.1(6) .
C74 C65 C66 117.8(5) .
C64 C65 C66 118.1(6) .
C71 C66 C67 117.8(6) .
C71 C66 C65 123.4(6) .
C67 C66 C65 118.5(6) .
C68 C67 C66 120.4(6) .
C68 C67 H67 119.8 .
C66 C67 H67 119.8 .
O3 C68 C67 124.9(6) .
O3 C68 C69 114.2(6) .
C67 C68 C69 120.8(6) .
C70 C69 C68 116.8(7) .
C70 C69 H69 121.6 .
C68 C69 H69 121.6 .
C71 C70 C69 122.7(7) .
C71 C70 O1 116.0(7) .
C69 C70 O1 120.8(7) .
C70 C71 C66 121.1(7) .
C70 C71 H71 119.5 .
C66 C71 H71 119.5 .
O3 C72 H72A 109.5 .
O3 C72 H72B 109.5 .
H72A C72 H72B 109.5 .
O3 C72 H72C 109.5 .
H72A C72 H72C 109.5 .
H72B C72 H72C 109.5 .
O1 C73 H73A 109.5 .
O1 C73 H73B 109.5 .
H73A C73 H73B 109.5 .
O1 C73 H73C 109.5 .
H73A C73 H73C 109.5 .
H73B C73 H73C 109.5 .
N1 C74 C65 126.2(5) .
N1 C74 C75 110.5(6) .
C65 C74 C75 123.3(6) .
C76 C75 C74 105.8(6) .
C76 C75 H75 127.1 .
C74 C75 H75 127.1 .
C75 C76 C77 107.5(6) .
C75 C76 H76 126.2 .
C77 C76 H76 126.2 .
N1 C77 C78 127.0(5) .
N1 C77 C76 109.4(6) .
C78 C77 C76 123.6(5) .
C61 C78 C77 127.0(6) 3_565
C61 C78 C79 118.4(6) 3_565
C77 C78 C79 114.6(5) .
C84 C79 C80 120.4(6) .
C84 C79 C78 119.8(6) .
C80 C79 C78 119.8(5) .
C81 C80 C79 118.5(6) .
C81 C80 H80 120.7 .
C79 C80 H80 120.7 .
C80 C81 C82 122.3(6) .
C80 C81 O2 119.6(7) .
C82 C81 O2 118.1(6) .
C83 C82 C81 118.6(6) .
C83 C82 H82 120.7 .
C81 C82 H82 120.7 .
C82 C83 C84 121.9(6) .
C82 C83 O4 123.8(6) .
C84 C83 O4 114.3(7) .
C79 C84 C83 118.3(6) .
C79 C84 H84 120.9 .
C83 C84 H84 120.9 .
O2 C85A H85A 109.5 .
O2 C85A H85B 109.5 .
H85A C85A H85B 109.5 .
O2 C85A H85C 109.5 .
H85A C85A H85C 109.5 .
H85B C85A H85C 109.5 .
O2 C85B H85D 109.5 .
O2 C85B H85E 109.5 .
H85D C85B H85E 109.5 .
O2 C85B H85F 109.5 .
H85D C85B H85F 109.5 .
H85E C85B H85F 109.5 .
O4 C86 H86A 109.5 .
O4 C86 H86B 109.5 .
H86A C86 H86B 109.5 .
O4 C86 H86C 109.5 .
H86A C86 H86C 109.5 .
H86B C86 H86C 109.5 .
C70 O1 C73 116.0(7) .
C85A O2 C81 122.7(7) .
C85B O2 C81 130.1(16) .
C68 O3 C72 119.9(6) .
C86 O4 C83 118.5(9) .
C77 N1 C74 106.7(5) .
C77 N1 H1N 126.7 .
C74 N1 H1N 126.7 .
C64 N2 C61 109.3(5) .
C64 N2 H2N 125.3 .
C61 N2 H2N 125.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C01 C02 1.440(12) .
C01 H01A 0.9800 .
C01 H01B 0.9800 .
C01 H01C 0.9800 .
C02 C07 1.363(12) .
C02 C03 1.365(12) .
C03 C04 1.414(15) .
C03 H03 0.9500 .
C04 C05 1.338(15) .
C04 H04 0.9500 .
C05 C06 1.360(14) .
C05 H05 0.9500 .
C06 C07 1.399(13) .
C06 H06 0.9500 .
C07 H07 0.9500 .
C001 C002 1.30(3) .
C001 C007 1.39(2) .
C001 C006 1.40(3) .
C002 C003 1.49(3) .
C002 H002 0.9500 .
C003 C004 1.32(2) .
C003 H003 0.9500 .
C004 C005 1.41(2) .
C004 H004 0.9500 .
C005 C006 1.35(2) .
C005 H005 0.9500 .
C006 H006 0.9500 .
C007 H07A 0.9800 .
C007 H07B 0.9800 .
C007 H07C 0.9800 .
C1 C35 1.366(16) .
C1 C2 1.410(15) .
C1 C12 1.458(15) .
C2 C3 1.412(12) .
C2 C19 1.601(17) .
C3 C4 1.394(12) .
C3 C37 1.397(13) .
C4 C5 1.404(15) .
C4 C20 1.53(2) .
C5 C6 1.19(2) .
C5 C60 1.459(17) .
C6 C58 1.27(2) .
C6 C56 1.63(2) .
C6 C60 2.02(2) .
C7 C56 1.175(17) .
C7 C60 1.381(19) .
C7 C8 1.440(16) .
C8 C55 1.39(2) .
C8 C9 1.53(2) .
C9 C10 1.413(17) .
C9 C11 1.43(2) .
C10 C46 1.28(2) .
C10 C47 1.57(2) .
C11 C44 1.443(18) .
C11 C57 1.451(17) .
C12 C13 1.452(18) .
C12 C17 1.471(19) .
C13 C14 1.303(17) .
C13 C34 1.63(2) .
C14 C15 1.30(2) .
C14 C59 1.44(3) .
C15 C16 1.259(13) .
C15 C27 1.63(2) .
C16 C24 1.33(2) .
C16 C17 1.67(2) .
C17 C18 1.36(2) .
C18 C19 1.16(3) .
C18 C23 1.71(4) .
C19 C20 1.445(19) .
C20 C21 1.43(2) .
C21 C22 1.38(2) .
C21 C54 1.56(3) .
C22 C52 1.429(16) .
C22 C23 1.68(2) .
C23 C24 1.48(2) .
C24 C25 1.249(13) .
C25 C26 1.58(2) .
C25 C51 1.69(2) .
C26 C27 1.263(12) .
C26 C49 1.412(14) .
C27 C28 1.22(2) .
C28 C29 1.350(18) .
C28 C59 1.66(2) .
C29 C30 1.44(2) .
C29 C50 1.513(16) .
C30 C31 1.35(2) .
C30 C45 1.43(2) .
C31 C32 1.33(3) .
C31 C42 1.34(2) .
C32 C59 1.22(3) .
C32 C33 1.75(3) .
C33 C41 1.26(2) .
C33 C34 1.336(12) .
C34 C35 1.466(17) .
C35 C36 1.340(11) .
C36 C37 1.427(13) .
C36 C40 1.474(15) .
C37 C58 1.437(16) .
C38 C39 1.10(2) .
C38 C43 1.45(2) .
C38 C57 1.79(2) .
C39 C40 1.429(17) .
C39 C58 1.71(2) .
C40 C41 1.343(11) .
C41 C42 1.447(16) .
C42 C43 1.56(3) .
C43 C44 1.46(2) .
C44 C45 1.232(19) .
C45 C46 1.68(2) .
C46 C50 1.412(18) .
C47 C48 1.40(2) .
C47 C55 1.59(3) .
C48 C49 1.450(13) .
C48 C51 1.450(17) .
C49 C50 1.359(15) .
C51 C52 1.371(15) .
C52 C53 1.384(16) .
C53 C55 1.25(2) .
C53 C54 1.78(2) .
C54 C60 1.233(18) .
C56 C57 1.106(15) .
C61 C78 1.365(9) 3_565
C61 N2 1.370(8) .
C61 C62 1.412(9) .
C62 C63 1.379(10) .
C62 H62 0.9500 .
C63 C64 1.423(9) .
C63 H63 0.9500 .
C64 N2 1.367(8) .
C64 C65 1.407(9) .
C65 C74 1.403(9) .
C65 C66 1.484(9) .
C66 C71 1.386(10) .
C66 C67 1.408(9) .
C67 C68 1.382(9) .
C67 H67 0.9500 .
C68 O3 1.329(8) .
C68 C69 1.416(10) .
C69 C70 1.374(11) .
C69 H69 0.9500 .
C70 C71 1.359(10) .
C70 O1 1.390(9) .
C71 H71 0.9500 .
C72 O3 1.375(10) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 O1 1.456(13) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 N1 1.358(8) .
C74 C75 1.447(9) .
C75 C76 1.331(10) .
C75 H75 0.9500 .
C76 C77 1.458(9) .
C76 H76 0.9500 .
C77 N1 1.341(8) .
C77 C78 1.428(9) .
C78 C79 1.507(8) .
C79 C84 1.388(9) .
C79 C80 1.397(9) .
C80 C81 1.369(9) .
C80 H80 0.9500 .
C81 C82 1.375(11) .
C81 O2 1.396(8) .
C82 C83 1.358(11) .
C82 H82 0.9500 .
C83 C84 1.395(10) .
C83 O4 1.403(10) .
C84 H84 0.9500 .
C85A O2 1.306(13) .
C85A H85A 0.9800 .
C85A H85B 0.9800 .
C85A H85C 0.9800 .
C85B O2 1.315(18) .
C85B H85D 0.9800 .
C85B H85E 0.9800 .
C85B H85F 0.9800 .
C86 O4 1.385(13) .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
N1 H1N 0.8800 .
N2 H2N 0.8800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C07 C02 C03 C04 2.9(15) . .
C01 C02 C03 C04 179.1(11) . .
C02 C03 C04 C05 -2.2(17) . .
C03 C04 C05 C06 5.8(17) . .
C04 C05 C06 C07 -10.2(16) . .
C03 C02 C07 C06 -6.9(13) . .
C01 C02 C07 C06 176.7(9) . .
C05 C06 C07 C02 10.8(14) . .
C007 C001 C002 C003 -179.8(4) . .
C006 C001 C002 C003 -0.2(3) . .
C001 C002 C003 C004 0.0(3) . .
C002 C003 C004 C005 0.0(7) . .
C003 C004 C005 C006 0.2(9) . .
C004 C005 C006 C001 -0.6(12) . .
C002 C001 C006 C005 0.6(10) . .
C007 C001 C006 C005 -179.7(8) . .
C35 C1 C2 C3 0.3(13) . .
C12 C1 C2 C3 142.0(8) . .
C35 C1 C2 C19 -133.7(11) . .
C12 C1 C2 C19 8.0(12) . .
C1 C2 C3 C4 -140.9(8) . .
C19 C2 C3 C4 0.1(9) . .
C1 C2 C3 C37 1.2(11) . .
C19 C2 C3 C37 142.2(8) . .
C37 C3 C4 C5 -0.1(2) . .
C2 C3 C4 C5 143.5(6) . .
C37 C3 C4 C20 -144.9(6) . .
C2 C3 C4 C20 -1.3(8) . .
C3 C4 C5 C6 -0.2(4) . .
C20 C4 C5 C6 139.2(5) . .
C3 C4 C5 C60 -138.3(9) . .
C20 C4 C5 C60 1.2(9) . .
C4 C5 C6 C58 0.4(7) . .
C60 C5 C6 C58 145.9(9) . .
C4 C5 C6 C56 -135.2(11) . .
C60 C5 C6 C56 10.4(14) . .
C4 C5 C6 C60 -145.5(8) . .
C56 C7 C8 C55 -136.2(15) . .
C60 C7 C8 C55 2.8(18) . .
C56 C7 C8 C9 0.7(17) . .
C60 C7 C8 C9 139.7(12) . .
C55 C8 C9 C10 -2.3(13) . .
C7 C8 C9 C10 -144.7(10) . .
C55 C8 C9 C11 143.8(10) . .
C7 C8 C9 C11 1.5(12) . .
C11 C9 C10 C46 4(2) . .
C8 C9 C10 C46 143.3(14) . .
C11 C9 C10 C47 -136.1(15) . .
C8 C9 C10 C47 3.3(13) . .
C10 C9 C11 C44 -8.0(17) . .
C8 C9 C11 C44 -145.0(9) . .
C10 C9 C11 C57 135.8(13) . .
C8 C9 C11 C57 -1.2(13) . .
C35 C1 C12 C13 -0.5(11) . .
C2 C1 C12 C13 -144.0(8) . .
C35 C1 C12 C17 136.3(11) . .
C2 C1 C12 C17 -7.1(13) . .
C1 C12 C13 C14 143.8(11) . .
C17 C12 C13 C14 5.0(15) . .
C1 C12 C13 C34 -1.8(10) . .
C17 C12 C13 C34 -140.6(9) . .
C12 C13 C14 C15 -4.1(19) . .
C34 C13 C14 C15 135.3(15) . .
C12 C13 C14 C59 -142.3(13) . .
C34 C13 C14 C59 -2.9(15) . .
C13 C14 C15 C16 1(2) . .
C59 C14 C15 C16 139.2(12) . .
C13 C14 C15 C27 -138.6(13) . .
C59 C14 C15 C27 -0.2(5) . .
C14 C15 C16 C24 -138.0(12) . .
C27 C15 C16 C24 0.0(2) . .
C14 C15 C16 C17 1.2(16) . .
C27 C15 C16 C17 139.2(8) . .
C13 C12 C17 C18 137.0(13) . .
C1 C12 C17 C18 4.1(16) . .
C13 C12 C17 C16 -2.8(12) . .
C1 C12 C17 C16 -135.6(10) . .
C15 C16 C17 C18 -139.5(14) . .
C24 C16 C17 C18 11.7(15) . .
C15 C16 C17 C12 0.0(12) . .
C24 C16 C17 C12 151.3(9) . .
C12 C17 C18 C19 -2(3) . .
C16 C17 C18 C19 136(2) . .
C12 C17 C18 C23 -145.8(12) . .
C16 C17 C18 C23 -8.2(14) . .
C17 C18 C19 C20 -135(2) . .
C23 C18 C19 C20 3(2) . .
C17 C18 C19 C2 2(3) . .
C23 C18 C19 C2 141.1(11) . .
C1 C2 C19 C18 -5.9(18) . .
C3 C2 C19 C18 -145.1(14) . .
C1 C2 C19 C20 140.4(9) . .
C3 C2 C19 C20 1.3(10) . .
C18 C19 C20 C21 7(3) . .
C2 C19 C20 C21 -133.4(14) . .
C18 C19 C20 C4 138.2(15) . .
C2 C19 C20 C4 -2.0(10) . .
C3 C4 C20 C21 142.7(6) . .
C5 C4 C20 C21 0.3(2) . .
C3 C4 C20 C19 2.1(9) . .
C5 C4 C20 C19 -140.4(7) . .
C19 C20 C21 C22 -15.1(19) . .
C4 C20 C21 C22 -145.4(9) . .
C19 C20 C21 C54 129.7(15) . .
C4 C20 C21 C54 -0.6(5) . .
C20 C21 C22 C52 148.8(11) . .
C54 C21 C22 C52 0.7(15) . .
C20 C21 C22 C23 13.4(15) . .
C54 C21 C22 C23 -134.7(12) . .
C21 C22 C23 C24 124.2(17) . .
C52 C22 C23 C24 -13.2(17) . .
C21 C22 C23 C18 -5.5(14) . .
C52 C22 C23 C18 -142.9(9) . .
C19 C18 C23 C24 -148.0(14) . .
C17 C18 C23 C24 2.3(13) . .
C19 C18 C23 C22 -3.6(15) . .
C17 C18 C23 C22 146.7(10) . .
C15 C16 C24 C25 -0.1(2) . .
C17 C16 C24 C25 -144.6(7) . .
C15 C16 C24 C23 134.9(13) . .
C17 C16 C24 C23 -9.7(15) . .
C22 C23 C24 C25 11(2) . .
C18 C23 C24 C25 142.1(15) . .
C22 C23 C24 C16 -125.3(15) . .
C18 C23 C24 C16 5.9(16) . .
C16 C24 C25 C26 0.02(17) . .
C23 C24 C25 C26 -138.6(13) . .
C16 C24 C25 C51 138.7(11) . .
C23 C24 C25 C51 0(2) . .
C24 C25 C26 C27 0.2(3) . .
C51 C25 C26 C27 -144.2(7) . .
C24 C25 C26 C49 143.4(7) . .
C51 C25 C26 C49 -1.0(9) . .
C49 C26 C27 C28 0.4(16) . .
C25 C26 C27 C28 137.8(11) . .
C49 C26 C27 C15 -137.7(9) . .
C25 C26 C27 C15 -0.3(5) . .
C16 C15 C27 C28 -144.2(6) . .
C14 C15 C27 C28 0.1(4) . .
C16 C15 C27 C26 0.2(4) . .
C14 C15 C27 C26 144.6(7) . .
C26 C27 C28 C29 0.5(18) . .
C15 C27 C28 C29 142.1(10) . .
C26 C27 C28 C59 -141.7(11) . .
C15 C27 C28 C59 -0.04(19) . .
C27 C28 C29 C30 -138.7(14) . .
C59 C28 C29 C30 1.6(16) . .
C27 C28 C29 C50 0.3(15) . .
C59 C28 C29 C50 140.6(10) . .
C28 C29 C30 C31 -6.8(19) . .
C50 C29 C30 C31 -148.0(12) . .
C28 C29 C30 C45 138.2(13) . .
C50 C29 C30 C45 -3.1(12) . .
C45 C30 C31 C32 -139.0(14) . .
C29 C30 C31 C32 5.2(18) . .
C45 C30 C31 C42 -11(2) . .
C29 C30 C31 C42 133.2(18) . .
C42 C31 C32 C59 -133(3) . .
C30 C31 C32 C59 4(4) . .
C42 C31 C32 C33 11.4(15) . .
C30 C31 C32 C33 147.9(13) . .
C59 C32 C33 C41 146.0(16) . .
C31 C32 C33 C41 -18.0(16) . .
C59 C32 C33 C34 19(2) . .
C31 C32 C33 C34 -145.3(15) . .
C41 C33 C34 C35 -0.4(3) . .
C32 C33 C34 C35 127.5(14) . .
C41 C33 C34 C13 -140.0(9) . .
C32 C33 C34 C13 -12.0(19) . .
C14 C13 C34 C33 4.7(16) . .
C12 C13 C34 C33 150.3(11) . .
C14 C13 C34 C35 -142.2(11) . .
C12 C13 C34 C35 3.4(10) . .
C2 C1 C35 C36 -1.8(13) . .
C12 C1 C35 C36 -142.6(9) . .
C2 C1 C35 C34 143.6(9) . .
C12 C1 C35 C34 2.9(11) . .
C33 C34 C35 C36 -0.1(3) . .
C13 C34 C35 C36 143.2(8) . .
C33 C34 C35 C1 -147.0(7) . .
C13 C34 C35 C1 -3.7(10) . .
C1 C35 C36 C37 1.7(12) . .
C34 C35 C36 C37 -139.8(7) . .
C1 C35 C36 C40 141.6(9) . .
C34 C35 C36 C40 0.0(5) . .
C4 C3 C37 C36 139.8(7) . .
C2 C3 C37 C36 -1.3(10) . .
C4 C3 C37 C58 0.3(5) . .
C2 C3 C37 C58 -140.8(7) . .
C35 C36 C37 C3 -0.1(11) . .
C40 C36 C37 C3 -139.6(7) . .
C35 C36 C37 C58 140.9(8) . .
C40 C36 C37 C58 1.4(10) . .
C43 C38 C39 C40 -8(3) . .
C57 C38 C39 C40 -140.6(12) . .
C43 C38 C39 C58 129.8(18) . .
C57 C38 C39 C58 -3(2) . .
C38 C39 C40 C41 7(2) . .
C58 C39 C40 C41 -135.8(11) . .
C38 C39 C40 C36 147.9(14) . .
C58 C39 C40 C36 5.5(10) . .
C35 C36 C40 C41 0.6(7) . .
C37 C36 C40 C41 142.2(7) . .
C35 C36 C40 C39 -146.2(8) . .
C37 C36 C40 C39 -4.6(9) . .
C34 C33 C41 C40 1.3(8) . .
C32 C33 C41 C40 -130.4(12) . .
C34 C33 C41 C42 146.2(7) . .
C32 C33 C41 C42 14.4(13) . .
C39 C40 C41 C33 135.6(11) . .
C36 C40 C41 C33 -1.5(9) . .
C39 C40 C41 C42 -4.8(15) . .
C36 C40 C41 C42 -141.9(9) . .
C32 C31 C42 C41 -4.7(18) . .
C30 C31 C42 C41 -131.2(18) . .
C32 C31 C42 C43 134.6(14) . .
C30 C31 C42 C43 8(2) . .
C33 C41 C42 C31 -8.1(14) . .
C40 C41 C42 C31 144.3(12) . .
C33 C41 C42 C43 -148.8(10) . .
C40 C41 C42 C43 3.7(14) . .
C39 C38 C43 C44 -139(2) . .
C57 C38 C43 C44 -2.5(17) . .
C39 C38 C43 C42 8(3) . .
C57 C38 C43 C42 143.8(10) . .
C31 C42 C43 C38 -146.5(13) . .
C41 C42 C43 C38 -4.3(16) . .
C31 C42 C43 C44 0.2(16) . .
C41 C42 C43 C44 142.4(11) . .
C9 C11 C44 C45 9.8(19) . .
C57 C11 C44 C45 -129.5(17) . .
C9 C11 C44 C43 145.8(10) . .
C57 C11 C44 C43 6.5(16) . .
C38 C43 C44 C45 140.8(16) . .
C42 C43 C44 C45 -4.9(17) . .
C38 C43 C44 C11 -1.4(16) . .
C42 C43 C44 C11 -147.1(10) . .
C11 C44 C45 C30 132(2) . .
C43 C44 C45 C30 2(2) . .
C11 C44 C45 C46 -7(2) . .
C43 C44 C45 C46 -136.9(14) . .
C31 C30 C45 C44 6(2) . .
C29 C30 C45 C44 -141.2(15) . .
C31 C30 C45 C46 150.3(12) . .
C29 C30 C45 C46 3.5(12) . .
C9 C10 C46 C50 -136.6(15) . .
C47 C10 C46 C50 4.2(17) . .
C9 C10 C46 C45 0.2(18) . .
C47 C10 C46 C45 141.0(10) . .
C44 C45 C46 C10 1.4(18) . .
C30 C45 C46 C10 -147.3(12) . .
C44 C45 C46 C50 145.9(13) . .
C30 C45 C46 C50 -2.8(11) . .
C46 C10 C47 C48 -6.7(15) . .
C9 C10 C47 C48 137.3(11) . .
C46 C10 C47 C55 -146.9(10) . .
C9 C10 C47 C55 -2.8(13) . .
C10 C47 C48 C49 4.9(13) . .
C55 C47 C48 C49 134.8(13) . .
C10 C47 C48 C51 -135.0(10) . .
C55 C47 C48 C51 -5.1(17) . .
C27 C26 C49 C50 -2.1(13) . .
C25 C26 C49 C50 -142.4(8) . .
C27 C26 C49 C48 141.8(10) . .
C25 C26 C49 C48 1.5(10) . .
C47 C48 C49 C50 -0.6(12) . .
C51 C48 C49 C50 141.0(10) . .
C47 C48 C49 C26 -143.1(9) . .
C51 C48 C49 C26 -1.5(12) . .
C26 C49 C50 C46 138.8(10) . .
C48 C49 C50 C46 -1.9(13) . .
C26 C49 C50 C29 2.7(11) . .
C48 C49 C50 C29 -138.0(8) . .
C10 C46 C50 C49 -0.4(18) . .
C45 C46 C50 C49 -138.5(10) . .
C10 C46 C50 C29 139.2(13) . .
C45 C46 C50 C29 1.1(10) . .
C28 C29 C50 C49 -1.9(12) . .
C30 C29 C50 C49 143.0(9) . .
C28 C29 C50 C46 -143.9(9) . .
C30 C29 C50 C46 1.0(10) . .
C47 C48 C51 C52 -1.9(13) . .
C49 C48 C51 C52 -142.2(9) . .
C47 C48 C51 C25 141.0(10) . .
C49 C48 C51 C25 0.7(11) . .
C24 C25 C51 C52 -9(2) . .
C26 C25 C51 C52 137.8(11) . .
C24 C25 C51 C48 -146.2(15) . .
C26 C25 C51 C48 0.2(9) . .
C48 C51 C52 C53 2.7(13) . .
C25 C51 C52 C53 -129.9(13) . .
C48 C51 C52 C22 138.3(9) . .
C25 C51 C52 C22 5.7(16) . .
C21 C22 C52 C51 -139.0(13) . .
C23 C22 C52 C51 3.2(12) . .
C21 C22 C52 C53 0.9(15) . .
C23 C22 C52 C53 143.1(9) . .
C51 C52 C53 C55 6(2) . .
C22 C52 C53 C55 -134(2) . .
C51 C52 C53 C54 138.0(11) . .
C22 C52 C53 C54 -1.9(12) . .
C22 C21 C54 C60 143.6(15) . .
C20 C21 C54 C60 -0.6(13) . .
C22 C21 C54 C53 -1.5(12) . .
C20 C21 C54 C53 -145.7(7) . .
C55 C53 C54 C60 10.4(19) . .
C52 C53 C54 C60 -138.5(17) . .
C55 C53 C54 C21 150.9(10) . .
C52 C53 C54 C21 2.0(11) . .
C52 C53 C55 C8 129(2) . .
C54 C53 C55 C8 -6.2(19) . .
C52 C53 C55 C47 -12(2) . .
C54 C53 C55 C47 -146.8(9) . .
C7 C8 C55 C53 2(2) . .
C9 C8 C55 C53 -137.6(18) . .
C7 C8 C55 C47 139.6(12) . .
C9 C8 C55 C47 0.5(13) . .
C48 C47 C55 C53 10.5(18) . .
C10 C47 C55 C53 150.6(11) . .
C48 C47 C55 C8 -138.9(14) . .
C10 C47 C55 C8 1.2(12) . .
C60 C7 C56 C57 -145.8(18) . .
C8 C7 C56 C57 -4(3) . .
C60 C7 C56 C6 3.1(16) . .
C8 C7 C56 C6 145.1(12) . .
C5 C6 C56 C57 141.9(16) . .
C58 C6 C56 C57 5(2) . .
C60 C6 C56 C57 149.9(16) . .
C5 C6 C56 C7 -10.1(17) . .
C58 C6 C56 C7 -147.4(14) . .
C60 C6 C56 C7 -2.1(11) . .
C7 C56 C57 C11 4(3) . .
C6 C56 C57 C11 -140.0(14) . .
C7 C56 C57 C38 136.6(17) . .
C6 C56 C57 C38 -8(2) . .
C9 C11 C57 C56 -1(2) . .
C44 C11 C57 C56 135.8(16) . .
C9 C11 C57 C38 -144.7(11) . .
C44 C11 C57 C38 -7.5(15) . .
C39 C38 C57 C56 7(2) . .
C43 C38 C57 C56 -138.2(17) . .
C39 C38 C57 C11 150.5(16) . .
C43 C38 C57 C11 5.2(13) . .
C5 C6 C58 C37 -0.2(9) . .
C56 C6 C58 C37 135.5(12) . .
C60 C6 C58 C37 49(2) . .
C5 C6 C58 C39 -136.4(10) . .
C56 C6 C58 C39 -0.8(18) . .
C60 C6 C58 C39 -88(3) . .
C3 C37 C58 C6 -0.2(8) . .
C36 C37 C58 C6 -142.7(8) . .
C3 C37 C58 C39 144.4(7) . .
C36 C37 C58 C39 1.9(9) . .
C38 C39 C58 C6 1(2) . .
C40 C39 C58 C6 140.3(13) . .
C38 C39 C58 C37 -144.3(16) . .
C40 C39 C58 C37 -4.8(11) . .
C31 C32 C59 C14 119(4) . .
C33 C32 C59 C14 -24(4) . .
C31 C32 C59 C28 -8(4) . .
C33 C32 C59 C28 -151.1(10) . .
C15 C14 C59 C32 -126(3) . .
C13 C14 C59 C32 18(4) . .
C15 C14 C59 C28 0.2(4) . .
C13 C14 C59 C28 144.2(10) . .
C27 C28 C59 C32 149.4(11) . .
C29 C28 C59 C32 3.5(15) . .
C27 C28 C59 C14 -0.1(2) . .
C29 C28 C59 C14 -145.9(11) . .
C21 C54 C60 C7 -138.4(12) . .
C53 C54 C60 C7 -8(2) . .
C21 C54 C60 C5 2.0(19) . .
C53 C54 C60 C5 132.5(13) . .
C21 C54 C60 C6 -29(3) . .
C53 C54 C60 C6 101(2) . .
C56 C7 C60 C54 144.7(15) . .
C8 C7 C60 C54 1(2) . .
C56 C7 C60 C5 2.8(18) . .
C8 C7 C60 C5 -141.0(11) . .
C56 C7 C60 C6 -2.5(13) . .
C8 C7 C60 C6 -146.3(11) . .
C6 C5 C60 C54 -150.1(14) . .
C4 C5 C60 C54 -2.3(19) . .
C6 C5 C60 C7 -9.0(15) . .
C4 C5 C60 C7 138.8(11) . .
C4 C5 C60 C6 147.8(11) . .
C78 C61 C62 C63 177.5(6) 3_565 .
N2 C61 C62 C63 -1.8(8) . .
C61 C62 C63 C64 0.7(8) . .
C62 C63 C64 N2 0.6(7) . .
C62 C63 C64 C65 179.4(6) . .
N2 C64 C65 C74 2.7(10) . .
C63 C64 C65 C74 -175.9(6) . .
N2 C64 C65 C66 -174.6(6) . .
C63 C64 C65 C66 6.9(10) . .
C74 C65 C66 C71 69.8(9) . .
C64 C65 C66 C71 -112.8(8) . .
C74 C65 C66 C67 -104.5(7) . .
C64 C65 C66 C67 72.9(8) . .
C71 C66 C67 C68 -0.7(10) . .
C65 C66 C67 C68 174.0(6) . .
C66 C67 C68 O3 -179.1(6) . .
C66 C67 C68 C69 1.9(10) . .
O3 C68 C69 C70 176.0(7) . .
C67 C68 C69 C70 -4.9(11) . .
C68 C69 C70 C71 7.1(13) . .
C68 C69 C70 O1 178.4(8) . .
C69 C70 C71 C66 -6.2(14) . .
O1 C70 C71 C66 -177.9(8) . .
C67 C66 C71 C70 2.7(12) . .
C65 C66 C71 C70 -171.7(8) . .
C64 C65 C74 N1 -2.5(10) . .
C66 C65 C74 N1 174.8(5) . .
C64 C65 C74 C75 177.4(6) . .
C66 C65 C74 C75 -5.4(9) . .
N1 C74 C75 C76 -0.8(7) . .
C65 C74 C75 C76 179.3(6) . .
C74 C75 C76 C77 -0.7(7) . .
C75 C76 C77 N1 2.0(7) . .
C75 C76 C77 C78 -178.3(6) . .
N1 C77 C78 C61 -0.8(10) . 3_565
C76 C77 C78 C61 179.6(6) . 3_565
N1 C77 C78 C79 178.2(5) . .
C76 C77 C78 C79 -1.5(8) . .
C61 C78 C79 C84 -100.9(8) 3_565 .
C77 C78 C79 C84 80.0(8) . .
C61 C78 C79 C80 82.1(8) 3_565 .
C77 C78 C79 C80 -96.9(7) . .
C84 C79 C80 C81 0.8(10) . .
C78 C79 C80 C81 177.8(6) . .
C79 C80 C81 C82 -0.1(11) . .
C79 C80 C81 O2 -179.7(6) . .
C80 C81 C82 C83 -0.6(12) . .
O2 C81 C82 C83 179.0(7) . .
C81 C82 C83 C84 0.6(13) . .
C81 C82 C83 O4 -179.7(7) . .
C80 C79 C84 C83 -0.8(11) . .
C78 C79 C84 C83 -177.8(7) . .
C82 C83 C84 C79 0.1(13) . .
O4 C83 C84 C79 -179.6(7) . .
C71 C70 O1 C73 -177.0(10) . .
C69 C70 O1 C73 11.1(14) . .
C80 C81 O2 C85A 16.5(13) . .
C82 C81 O2 C85A -163.1(10) . .
C80 C81 O2 C85B 168.8(19) . .
C82 C81 O2 C85B -11(2) . .
C67 C68 O3 C72 13.5(10) . .
C69 C68 O3 C72 -167.5(7) . .
C82 C83 O4 C86 -11.0(14) . .
C84 C83 O4 C86 168.7(10) . .
C78 C77 N1 C74 177.9(6) . .
C76 C77 N1 C74 -2.5(6) . .
C65 C74 N1 C77 -178.1(6) . .
C75 C74 N1 C77 2.1(7) . .
C65 C64 N2 C61 179.5(6) . .
C63 C64 N2 C61 -1.7(7) . .
C78 C61 N2 C64 -177.1(6) 3_565 .
C62 C61 N2 C64 2.2(7) . .
