#------------------------------------------------------------------------------
#$Date: 2022-02-03 03:30:51 +0200 (Thu, 03 Feb 2022) $
#$Revision: 272441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/85/7158506.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_7158506
loop_
_publ_author_name
'Hashikawa, Yoshifumi'
'Murata, Yasujiro'
_publ_section_title
;
 Hydrogenation of cage-opened C₆₀ derivatives mediated by
 frustrated Lewis pairs.
;
_journal_issue                   5
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1000
_journal_page_last               1003
_journal_paper_doi               10.1039/d1ob02316k
_journal_volume                  20
_journal_year                    2022
_chemical_formula_sum            'C81 H18 N2 O5 S2'
_chemical_formula_weight         1163.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-08 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.241(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.736(8)
_cell_length_b                   9.788(2)
_cell_length_c                   32.682(8)
_cell_measurement_reflns_used    5401
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.026
_cell_measurement_theta_min      2.168
_cell_volume                     9390(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.3707
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_number            5401
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.168
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            wine-red
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       plate
_exptl_crystal_F_000             4720
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         5401
_refine_ls_number_restraints     699
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1980
_refine_ls_R_factor_gt           0.1154
_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)+(0.0937P)²+244.7807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.2970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3016
_reflns_number_total             5401
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob02316k2.cif
_cod_data_source_block           2N13RH
_cod_original_cell_volume        9391(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7158506
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.4757(4) 0.8243(10) 0.5968(4) 0.027(3) Uani 1 1 d . U . . .
C2 C 0.4262(4) 0.8184(10) 0.5667(4) 0.022(2) Uani 1 1 d . U . . .
C3 C 0.4052(4) 0.6774(11) 0.5716(4) 0.025(2) Uani 1 1 d . U . . .
C4 C 0.3566(4) 0.6701(10) 0.5679(3) 0.019(2) Uani 1 1 d . U . . .
C5 C 0.3388(4) 0.5756(10) 0.5923(3) 0.019(2) Uani 1 1 d . U . . .
C6 C 0.3666(4) 0.5189(10) 0.6355(3) 0.025(3) Uani 1 1 d . U . . .
H6 H 0.378600 0.425334 0.632917 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3312(4) 0.5183(10) 0.6603(4) 0.027(2) Uani 1 1 d . U . . .
C8 C 0.3364(5) 0.5543(10) 0.7035(3) 0.028(2) Uani 1 1 d . U . . .
C9 C 0.3777(5) 0.6220(10) 0.7337(3) 0.031(2) Uani 1 1 d . U . . .
C10 C 0.4183(5) 0.6507(11) 0.7249(4) 0.034(3) Uani 1 1 d . U . . .
C11 C 0.4356(4) 0.5939(10) 0.6916(4) 0.032(3) Uani 1 1 d . U . . .
C12 C 0.4740(5) 0.6966(12) 0.6892(4) 0.036(3) Uani 1 1 d . U . . .
C13 C 0.4569(4) 0.8293(10) 0.7024(4) 0.035(3) Uani 1 1 d . U . . .
C14 C 0.4500(4) 0.9602(10) 0.6844(4) 0.032(2) Uani 1 1 d . U . . .
C15 C 0.4586(4) 1.0002(10) 0.6422(4) 0.032(2) Uani 1 1 d . U . . .
C16 C 0.4117(4) 1.0158(10) 0.6110(4) 0.022(2) Uani 1 1 d . U . . .
C17 C 0.3963(4) 0.9251(9) 0.5787(3) 0.014(2) Uani 1 1 d . U . . .
C18 C 0.3496(4) 0.9190(9) 0.5562(3) 0.013(2) Uani 1 1 d . U . . .
C19 C 0.3264(4) 0.7841(10) 0.5486(3) 0.015(2) Uani 1 1 d . U . . .
C20 C 0.2798(4) 0.7767(10) 0.5434(3) 0.013(2) Uani 1 1 d . U . . .
C21 C 0.2626(4) 0.6684(10) 0.5631(3) 0.017(2) Uani 1 1 d . U . . .
C22 C 0.2926(4) 0.5754(10) 0.5885(3) 0.020(2) Uani 1 1 d . U . . .
C23 C 0.2876(4) 0.5333(10) 0.6294(4) 0.023(2) Uani 1 1 d . U . . .
C24 C 0.2505(4) 0.5774(10) 0.6409(3) 0.025(2) Uani 1 1 d . U . . .
C25 C 0.2548(4) 0.6139(10) 0.6846(4) 0.025(2) Uani 1 1 d . U . . .
C26 C 0.2973(5) 0.6026(11) 0.7141(4) 0.030(2) Uani 1 1 d . U . . .
C27 C 0.3120(5) 0.7053(11) 0.7479(4) 0.037(2) Uani 1 1 d . U . . .
C28 C 0.3601(5) 0.7191(11) 0.7587(3) 0.035(3) Uani 1 1 d . U . . .
C29 C 0.3798(5) 0.8484(11) 0.7687(3) 0.033(2) Uani 1 1 d . U . . .
C30 C 0.4160(5) 0.8821(11) 0.7534(4) 0.034(2) Uani 1 1 d . U . . .
C31 C 0.4360(4) 0.7881(11) 0.7338(4) 0.033(2) Uani 1 1 d . U . . .
C32 C 0.4086(5) 1.0205(11) 0.7371(4) 0.034(3) Uani 1 1 d . U . . .
C33 C 0.4194(4) 1.0495(10) 0.6998(4) 0.033(2) Uani 1 1 d . U . . .
C34 C 0.3884(4) 1.1407(10) 0.6667(4) 0.024(2) Uani 1 1 d . U . . .
C35 C 0.3821(4) 1.1099(10) 0.6228(3) 0.021(2) Uani 1 1 d . U . . .
C36 C 0.3391(4) 1.1298(9) 0.5926(3) 0.015(2) Uani 1 1 d . U . . .
C37 C 0.3219(4) 1.0304(9) 0.5589(3) 0.015(2) Uani 1 1 d . U . . .
C38 C 0.2737(4) 1.0204(10) 0.5517(3) 0.016(2) Uani 1 1 d . U . . .
C39 C 0.2528(4) 0.8956(10) 0.5440(3) 0.018(2) Uani 1 1 d . U . . .
C40 C 0.2177(4) 0.8592(10) 0.5635(3) 0.023(2) Uani 1 1 d . U . . .
C41 C 0.2239(4) 0.7180(10) 0.5746(3) 0.021(2) Uani 1 1 d . U . . .
C42 C 0.2170(4) 0.6735(10) 0.6130(3) 0.024(2) Uani 1 1 d . U . . .
C43 C 0.2270(4) 1.0864(10) 0.5982(3) 0.024(2) Uani 1 1 d . U . . .
C44 C 0.2027(4) 0.7705(10) 0.6414(3) 0.024(2) Uani 1 1 d . U . . .
C45 C 0.2256(4) 0.7321(10) 0.6844(4) 0.026(2) Uani 1 1 d . U . . .
C46 C 0.2416(5) 0.8318(10) 0.7164(4) 0.028(2) Uani 1 1 d . U . . .
C47 C 0.2834(5) 0.8177(11) 0.7477(3) 0.033(2) Uani 1 1 d . U . . .
C48 C 0.3043(5) 0.9512(11) 0.7564(3) 0.030(2) Uani 1 1 d . U . . .
C49 C 0.3504(5) 0.9662(11) 0.7671(3) 0.029(2) Uani 1 1 d . U . . .
C50 C 0.3701(5) 1.0734(11) 0.7465(3) 0.031(2) Uani 1 1 d . U . . .
C51 C 0.3415(5) 1.1611(10) 0.7188(3) 0.025(2) Uani 1 1 d . U . . .
C52 C 0.3513(4) 1.1951(9) 0.6789(3) 0.021(2) Uani 1 1 d . U . . .
C53 C 0.3074(4) 1.2173(9) 0.6466(3) 0.020(2) Uani 1 1 d . U . . .
C54 C 0.3011(4) 1.1855(9) 0.6035(3) 0.017(2) Uani 1 1 d . U . . .
C55 C 0.2596(4) 1.1176(10) 0.5788(3) 0.022(2) Uani 1 1 d . U . . .
C56 C 0.2042(4) 0.9522(10) 0.5893(3) 0.021(2) Uani 1 1 d . U . . .
C57 C 0.1968(4) 0.9076(10) 0.6291(3) 0.020(2) Uani 1 1 d . U . . .
C58 C 0.2138(4) 1.0123(10) 0.6624(3) 0.024(2) Uani 1 1 d . U . . .
C59 C 0.2350(4) 0.9759(10) 0.7031(4) 0.030(2) Uani 1 1 d . U . . .
C60 C 0.2748(4) 1.0473(10) 0.7290(3) 0.030(2) Uani 1 1 d . U . . .
C61 C 0.2931(5) 1.1537(10) 0.7102(4) 0.028(2) Uani 1 1 d . U . . .
C62 C 0.2713(5) 1.1892(10) 0.6652(4) 0.029(2) Uani 1 1 d . U . . .
C63 C 0.2328(4) 1.1216(10) 0.6417(4) 0.027(2) Uani 1 1 d . U . . .
C64 C 0.5132(4) 0.7450(11) 0.5883(4) 0.029(2) Uani 1 1 d . U . . .
C65 C 0.5573(4) 0.7570(11) 0.6180(4) 0.036(3) Uani 1 1 d . U . . .
H65 H 0.561171 0.813138 0.642512 0.043 Uiso 1 1 calc R U . . .
C66 C 0.5944(5) 0.6908(12) 0.6126(4) 0.042(3) Uani 1 1 d . U . . .
H66 H 0.623560 0.700179 0.633011 0.050 Uiso 1 1 calc R U . . .
C67 C 0.5883(5) 0.6086(12) 0.5760(5) 0.045(3) Uani 1 1 d . U . . .
H67 H 0.613766 0.562615 0.571592 0.054 Uiso 1 1 calc R U . . .
C68 C 0.5468(5) 0.5936(12) 0.5469(5) 0.039(3) Uani 1 1 d . U . . .
H68 H 0.543302 0.538426 0.522189 0.047 Uiso 1 1 calc R U . . .
C69 C 0.5088(4) 0.6604(10) 0.5534(4) 0.034(3) Uani 1 1 d . U . . .
H69 H 0.479581 0.647079 0.533374 0.041 Uiso 1 1 calc R U . . .
C70 C 0.4246(4) 0.8445(10) 0.5204(4) 0.023(2) Uani 1 1 d . U . . .
C71 C 0.4425(4) 0.9647(11) 0.5107(4) 0.033(3) Uani 1 1 d . U . . .
H71 H 0.455554 1.027531 0.533126 0.040 Uiso 1 1 calc R U . . .
C72 C 0.4423(4) 0.9975(12) 0.4693(4) 0.040(3) Uani 1 1 d . U . . .
H72 H 0.455248 1.080662 0.463476 0.048 Uiso 1 1 calc R U . . .
C73 C 0.4223(4) 0.9049(12) 0.4363(4) 0.038(3) Uani 1 1 d . U . . .
H73 H 0.421560 0.925528 0.407646 0.046 Uiso 1 1 calc R U . . .
C74 C 0.4042(4) 0.7858(12) 0.4450(4) 0.031(3) Uani 1 1 d . U . . .
H74 H 0.390672 0.723677 0.422495 0.037 Uiso 1 1 calc R U . . .
C75 C 0.4053(4) 0.7553(11) 0.4862(4) 0.025(2) Uani 1 1 d . U . . .
H75 H 0.392656 0.671309 0.491760 0.030 Uiso 1 1 calc R U . . .
C76 C 0.4841(5) 1.1364(11) 0.6474(5) 0.044(3) Uani 1 1 d . U . . .
C77 C 0.5128(5) 1.1737(12) 0.6860(5) 0.060(3) Uani 1 1 d . U . . .
H77 H 0.515597 1.122278 0.711278 0.072 Uiso 1 1 calc R U . . .
C78 C 0.5390(5) 1.2968(15) 0.6862(6) 0.075(4) Uani 1 1 d . U . . .
H78 H 0.560310 1.328136 0.711917 0.090 Uiso 1 1 calc R U . . .
C79 C 0.5327(5) 1.3663(15) 0.6491(6) 0.074(4) Uani 1 1 d . U . . .
H79 H 0.548140 1.450531 0.649527 0.088 Uiso 1 1 calc R U . . .
C80 C 0.5054(5) 1.3203(16) 0.6122(7) 0.076(4) Uani 1 1 d . U . . .
H80 H 0.504176 1.368970 0.586698 0.091 Uiso 1 1 calc R U . . .
C81 C 0.3456(5) 0.2196(12) 0.4828(4) 0.048(4) Uani 1 1 d . . . . .
S1 S 0.32695(14) 0.1084(3) 0.45043(12) 0.0531(12) Uani 1 1 d . . . . .
S2 S 0.36662(19) 0.3338(4) 0.51658(13) 0.0818(17) Uani 1 1 d . . . . .
O2 O 0.4018(3) 0.6152(7) 0.6502(2) 0.028(2) Uani 1 1 d . U . . .
O1 O 0.4274(3) 0.5701(7) 0.5756(2) 0.033(2) Uani 1 1 d . U . . .
O4 O 0.5073(3) 0.6607(8) 0.6821(3) 0.043(3) Uani 1 1 d . U . . .
O3 O 0.4510(3) 0.4589(7) 0.6971(3) 0.050(3) Uani 1 1 d . . . . .
H4 H 0.428923 0.406593 0.695814 0.074 Uiso 1 1 calc R U . . .
O5 O 0.3186(4) 0.8622(9) 0.6547(3) 0.050(3) Uani 1 1 d D . . . .
H5 H 0.345(3) 0.900(13) 0.674(3) 0.08(5) Uiso 1 1 d D . . . .
H5A H 0.318(5) 0.897(18) 0.6279(19) 0.16(9) Uiso 1 1 d D . . . .
N1 N 0.4879(3) 0.9015(9) 0.6302(3) 0.034(3) Uani 1 1 d . . . . .
N2 N 0.4787(4) 1.2049(11) 0.6091(4) 0.060(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 114.9(11) . . ?
N1 C1 C2 122.9(10) . . ?
C64 C1 C2 122.2(10) . . ?
C70 C2 C17 107.3(8) . . ?
C70 C2 C1 111.3(9) . . ?
C17 C2 C1 111.5(9) . . ?
C70 C2 C3 111.1(9) . . ?
C17 C2 C3 106.3(9) . . ?
C1 C2 C3 109.1(9) . . ?
O1 C3 C4 119.0(10) . . ?
O1 C3 C2 122.1(11) . . ?
C4 C3 C2 118.7(9) . . ?
C5 C4 C3 122.3(10) . . ?
C5 C4 C19 115.5(10) . . ?
C3 C4 C19 119.9(10) . . ?
C22 C5 C4 120.1(10) . . ?
C22 C5 C6 111.2(10) . . ?
C4 C5 C6 123.3(10) . . ?
O2 C6 C5 103.8(8) . . ?
O2 C6 C7 114.4(9) . . ?
C5 C6 C7 101.5(9) . . ?
O2 C6 H6 112.1 . . ?
C5 C6 H6 112.1 . . ?
C7 C6 H6 112.1 . . ?
C8 C7 C23 118.9(12) . . ?
C8 C7 C6 129.5(11) . . ?
C23 C7 C6 106.8(10) . . ?
C7 C8 C26 118.1(11) . . ?
C7 C8 C9 125.8(12) . . ?
C26 C8 C9 107.5(10) . . ?
C10 C9 C28 119.3(11) . . ?
C10 C9 C8 125.9(10) . . ?
C28 C9 C8 105.8(12) . . ?
C9 C10 C31 117.1(11) . . ?
C9 C10 C11 128.8(11) . . ?
C31 C10 C11 107.7(12) . . ?
O3 C11 O2 112.0(9) . . ?
O3 C11 C10 116.7(10) . . ?
O2 C11 C10 108.7(10) . . ?
O3 C11 C12 112.4(10) . . ?
O2 C11 C12 101.7(9) . . ?
C10 C11 C12 104.0(10) . . ?
O4 C12 C13 135.7(13) . . ?
O4 C12 C11 122.2(11) . . ?
C13 C12 C11 101.8(11) . . ?
C14 C13 C31 121.2(11) . . ?
C14 C13 C12 133.6(12) . . ?
C31 C13 C12 103.4(10) . . ?
C13 C14 C33 115.5(12) . . ?
C13 C14 C15 124.6(11) . . ?
C33 C14 C15 117.0(9) . . ?
N1 C15 C16 115.6(9) . . ?
N1 C15 C76 105.9(10) . . ?
C16 C15 C76 110.0(9) . . ?
N1 C15 C14 111.1(9) . . ?
C16 C15 C14 104.3(10) . . ?
C76 C15 C14 110.0(10) . . ?
C17 C16 C35 122.1(10) . . ?
C17 C16 C15 120.3(10) . . ?
C35 C16 C15 116.3(10) . . ?
C16 C17 C18 120.2(10) . . ?
C16 C17 C2 123.6(10) . . ?
C18 C17 C2 116.0(9) . . ?
C37 C18 C17 118.5(9) . . ?
C37 C18 C19 115.6(10) . . ?
C17 C18 C19 119.4(9) . . ?
C20 C19 C4 120.6(9) . . ?
C20 C19 C18 119.5(9) . . ?
C4 C19 C18 113.0(9) . . ?
C19 C20 C21 119.5(10) . . ?
C19 C20 C39 122.2(10) . . ?
C21 C20 C39 107.8(9) . . ?
C22 C21 C20 119.4(11) . . ?
C22 C21 C41 121.5(10) . . ?
C20 C21 C41 108.3(9) . . ?
C21 C22 C5 122.4(10) . . ?
C21 C22 C23 120.4(11) . . ?
C5 C22 C23 107.7(10) . . ?
C24 C23 C7 121.5(11) . . ?
C24 C23 C22 119.1(10) . . ?
C7 C23 C22 110.3(11) . . ?
C23 C24 C25 120.6(11) . . ?
C23 C24 C42 120.8(10) . . ?
C25 C24 C42 107.1(10) . . ?
C26 C25 C24 117.6(11) . . ?
C26 C25 C45 121.3(10) . . ?
C24 C25 C45 108.3(10) . . ?
C25 C26 C8 123.3(10) . . ?
C25 C26 C27 119.2(11) . . ?
C8 C26 C27 108.6(12) . . ?
C47 C27 C28 121.9(11) . . ?
C47 C27 C26 118.8(12) . . ?
C28 C27 C26 108.5(11) . . ?
C29 C28 C27 119.4(12) . . ?
C29 C28 C9 120.8(13) . . ?
C27 C28 C9 109.4(11) . . ?
C30 C29 C28 117.9(11) . . ?
C30 C29 C49 110.7(10) . . ?
C28 C29 C49 119.1(13) . . ?
C31 C30 C29 122.0(11) . . ?
C31 C30 C32 120.0(12) . . ?
C29 C30 C32 107.4(11) . . ?
C30 C31 C13 120.6(11) . . ?
C30 C31 C10 121.6(13) . . ?
C13 C31 C10 110.1(10) . . ?
C33 C32 C50 123.7(11) . . ?
C33 C32 C30 117.6(11) . . ?
C50 C32 C30 108.3(12) . . ?
C32 C33 C14 121.4(10) . . ?
C32 C33 C34 119.3(11) . . ?
C14 C33 C34 116.0(10) . . ?
C52 C34 C35 118.8(10) . . ?
C52 C34 C33 114.3(10) . . ?
C35 C34 C33 117.8(10) . . ?
C36 C35 C34 119.7(10) . . ?
C36 C35 C16 116.2(10) . . ?
C34 C35 C16 120.2(10) . . ?
C35 C36 C54 123.2(10) . . ?
C35 C36 C37 119.6(9) . . ?
C54 C36 C37 107.9(10) . . ?
C18 C37 C38 123.6(9) . . ?
C18 C37 C36 118.7(10) . . ?
C38 C37 C36 107.1(9) . . ?
C39 C38 C37 119.7(10) . . ?
C39 C38 C55 119.4(10) . . ?
C37 C38 C55 109.7(9) . . ?
C38 C39 C20 119.2(11) . . ?
C38 C39 C40 120.5(10) . . ?
C20 C39 C40 108.4(9) . . ?
C56 C40 C41 121.6(10) . . ?
C56 C40 C39 120.2(10) . . ?
C41 C40 C39 106.8(10) . . ?
C42 C41 C40 118.9(10) . . ?
C42 C41 C21 119.1(10) . . ?
C40 C41 C21 108.7(10) . . ?
C41 C42 C44 120.8(9) . . ?
C41 C42 C24 118.8(10) . . ?
C44 C42 C24 107.5(9) . . ?
C55 C43 C63 121.1(11) . . ?
C55 C43 C56 118.5(10) . . ?
C63 C43 C56 108.9(10) . . ?
C57 C44 C45 121.5(9) . . ?
C57 C44 C42 118.2(9) . . ?
C45 C44 C42 107.3(9) . . ?
C46 C45 C44 120.7(9) . . ?
C46 C45 C25 117.8(11) . . ?
C44 C45 C25 109.7(10) . . ?
C47 C46 C45 121.3(11) . . ?
C47 C46 C59 109.2(10) . . ?
C45 C46 C59 117.3(10) . . ?
C46 C47 C27 121.4(11) . . ?
C46 C47 C48 108.3(10) . . ?
C27 C47 C48 117.9(12) . . ?
C49 C48 C60 120.6(11) . . ?
C49 C48 C47 120.9(11) . . ?
C60 C48 C47 108.0(11) . . ?
C48 C49 C29 120.7(11) . . ?
C48 C49 C50 119.9(11) . . ?
C29 C49 C50 104.4(11) . . ?
C51 C50 C32 120.2(11) . . ?
C51 C50 C49 118.8(12) . . ?
C32 C50 C49 108.9(10) . . ?
C50 C51 C61 121.8(11) . . ?
C50 C51 C52 118.3(11) . . ?
C61 C51 C52 108.2(10) . . ?
C34 C52 C51 124.1(10) . . ?
C34 C52 C53 120.0(10) . . ?
C51 C52 C53 106.7(10) . . ?
C54 C53 C62 119.2(11) . . ?
C54 C53 C52 121.1(11) . . ?
C62 C53 C52 109.1(10) . . ?
C53 C54 C36 117.2(10) . . ?
C53 C54 C55 119.9(10) . . ?
C36 C54 C55 109.6(9) . . ?
C43 C55 C38 121.8(10) . . ?
C43 C55 C54 119.1(10) . . ?
C38 C55 C54 105.6(10) . . ?
C40 C56 C57 120.1(9) . . ?
C40 C56 C43 119.5(10) . . ?
C57 C56 C43 106.5(9) . . ?
C44 C57 C56 120.4(9) . . ?
C44 C57 C58 117.9(9) . . ?
C56 C57 C58 109.7(9) . . ?
C59 C58 C57 120.6(9) . . ?
C59 C58 C63 120.3(11) . . ?
C57 C58 C63 105.6(9) . . ?
C58 C59 C60 121.9(10) . . ?
C58 C59 C46 121.9(10) . . ?
C60 C59 C46 105.8(10) . . ?
C61 C60 C48 120.0(12) . . ?
C61 C60 C59 118.7(10) . . ?
C48 C60 C59 108.6(10) . . ?
C60 C61 C51 118.5(11) . . ?
C60 C61 C62 119.5(11) . . ?
C51 C61 C62 108.9(11) . . ?
C63 C62 C53 120.1(11) . . ?
C63 C62 C61 120.4(11) . . ?
C53 C62 C61 106.8(11) . . ?
C62 C63 C43 120.4(11) . . ?
C62 C63 C58 119.1(10) . . ?
C43 C63 C58 109.4(10) . . ?
C69 C64 C65 116.9(11) . . ?
C69 C64 C1 125.3(12) . . ?
C65 C64 C1 117.8(11) . . ?
C66 C65 C64 122.5(12) . . ?
C66 C65 H65 118.8 . . ?
C64 C65 H65 118.8 . . ?
C65 C66 C67 118.3(13) . . ?
C65 C66 H66 120.9 . . ?
C67 C66 H66 120.9 . . ?
C68 C67 C66 121.3(13) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C67 C68 C69 119.6(13) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C64 C69 C68 121.4(12) . . ?
C64 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C71 C70 C75 116.8(11) . . ?
C71 C70 C2 118.4(10) . . ?
C75 C70 C2 124.8(10) . . ?
C70 C71 C72 122.4(11) . . ?
C70 C71 H71 118.8 . . ?
C72 C71 H71 118.8 . . ?
C71 C72 C73 118.4(12) . . ?
C71 C72 H72 120.8 . . ?
C73 C72 H72 120.8 . . ?
C74 C73 C72 120.3(12) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C75 120.1(12) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C74 C75 C70 122.0(11) . . ?
C74 C75 H75 119.0 . . ?
C70 C75 H75 119.0 . . ?
C77 C76 N2 125.4(13) . . ?
C77 C76 C15 120.6(13) . . ?
N2 C76 C15 113.6(11) . . ?
C76 C77 C78 115.9(15) . . ?
C76 C77 H77 122.1 . . ?
C78 C77 H77 122.1 . . ?
C79 C78 C77 118.8(16) . . ?
C79 C78 H78 120.6 . . ?
C77 C78 H78 120.6 . . ?
C80 C79 C78 121.9(17) . . ?
C80 C79 H79 119.0 . . ?
C78 C79 H79 119.0 . . ?
C79 C80 N2 123.0(18) . . ?
C79 C80 H80 118.5 . . ?
N2 C80 H80 118.5 . . ?
S1 C81 S2 178.0(12) . . ?
C6 O2 C11 119.2(8) . . ?
C11 O3 H4 109.5 . . ?
H5 O5 H5 0(10) . . ?
H5 O5 H5A 105(3) . . ?
H5 O5 H5A 105(3) . . ?
C1 N1 C15 124.9(10) . . ?
C80 N2 C76 114.8(13) . . ?
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 1.289(14) . ?
C1 C64 1.480(16) . ?
C1 C2 1.549(16) . ?
C2 C70 1.519(15) . ?
C2 C17 1.519(14) . ?
C2 C3 1.553(15) . ?
C3 O1 1.238(12) . ?
C3 C4 1.463(15) . ?
C4 C5 1.434(15) . ?
C4 C19 1.470(14) . ?
C5 C22 1.387(14) . ?
C5 C6 1.521(15) . ?
C6 O2 1.408(12) . ?
C6 C7 1.537(16) . ?
C6 H6 1.0000 . ?
C7 C8 1.416(15) . ?
C7 C23 1.427(16) . ?
C8 C26 1.427(17) . ?
C8 C9 1.511(17) . ?
C9 C10 1.386(17) . ?
C9 C28 1.461(16) . ?
C10 C31 1.448(16) . ?
C10 C11 1.457(17) . ?
C11 O3 1.397(12) . ?
C11 O2 1.456(13) . ?
C11 C12 1.570(18) . ?
C12 O4 1.167(14) . ?
C12 C13 1.512(17) . ?
C13 C14 1.400(15) . ?
C13 C31 1.420(17) . ?
C14 C33 1.476(16) . ?
C14 C15 1.532(17) . ?
C15 N1 1.450(15) . ?
C15 C16 1.507(15) . ?
C15 C76 1.529(16) . ?
C16 C17 1.354(14) . ?
C16 C35 1.424(15) . ?
C17 C18 1.406(14) . ?
C18 C37 1.401(14) . ?
C18 C19 1.486(14) . ?
C19 C20 1.393(14) . ?
C20 C21 1.420(14) . ?
C20 C39 1.432(14) . ?
C21 C22 1.385(14) . ?
C21 C41 1.434(15) . ?
C22 C23 1.450(15) . ?
C23 C24 1.372(16) . ?
C24 C25 1.441(15) . ?
C24 C42 1.490(15) . ?
C25 C26 1.379(16) . ?
C25 C45 1.462(15) . ?
C26 C27 1.463(16) . ?
C27 C47 1.405(16) . ?
C27 C28 1.421(17) . ?
C28 C29 1.400(16) . ?
C29 C30 1.390(17) . ?
C29 C49 1.456(16) . ?
C30 C31 1.367(16) . ?
C30 C32 1.449(15) . ?
C32 C33 1.384(16) . ?
C32 C50 1.409(17) . ?
C33 C34 1.503(15) . ?
C34 C52 1.418(15) . ?
C34 C35 1.423(15) . ?
C35 C36 1.410(14) . ?
C36 C54 1.425(15) . ?
C36 C37 1.449(14) . ?
C37 C38 1.435(14) . ?
C38 C39 1.368(14) . ?
C38 C55 1.448(15) . ?
C39 C40 1.450(15) . ?
C40 C56 1.387(14) . ?
C40 C41 1.427(14) . ?
C41 C42 1.405(15) . ?
C42 C44 1.481(15) . ?
C43 C55 1.372(15) . ?
C43 C63 1.423(15) . ?
C43 C56 1.476(15) . ?
C44 C57 1.398(14) . ?
C44 C45 1.424(15) . ?
C45 C46 1.408(15) . ?
C46 C47 1.393(17) . ?
C46 C59 1.471(14) . ?
C47 C48 1.446(16) . ?
C48 C49 1.363(16) . ?
C48 C60 1.425(15) . ?
C49 C50 1.469(16) . ?
C50 C51 1.362(15) . ?
C51 C61 1.432(16) . ?
C51 C52 1.462(15) . ?
C52 C53 1.463(15) . ?
C53 C54 1.398(14) . ?
C53 C62 1.440(16) . ?
C54 C55 1.453(15) . ?
C56 C57 1.450(14) . ?
C57 C58 1.473(14) . ?
C58 C59 1.346(14) . ?
C58 C63 1.474(15) . ?
C59 C60 1.444(16) . ?
C60 C61 1.410(16) . ?
C61 C62 1.465(16) . ?
C62 C63 1.374(16) . ?
C64 C69 1.385(16) . ?
C64 C65 1.419(16) . ?
C65 C66 1.368(16) . ?
C65 H65 0.9500 . ?
C66 C67 1.408(17) . ?
C66 H66 0.9500 . ?
C67 C68 1.355(16) . ?
C67 H67 0.9500 . ?
C68 C69 1.407(16) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.376(15) . ?
C70 C75 1.404(15) . ?
C71 C72 1.388(16) . ?
C71 H71 0.9500 . ?
C72 C73 1.404(17) . ?
C72 H72 0.9500 . ?
C73 C74 1.358(16) . ?
C73 H73 0.9500 . ?
C74 C75 1.369(15) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.358(18) . ?
C76 N2 1.387(17) . ?
C77 C78 1.45(2) . ?
C77 H77 0.9500 . ?
C78 C79 1.35(2) . ?
C78 H78 0.9500 . ?
C79 C80 1.33(2) . ?
C79 H79 0.9500 . ?
C80 N2 1.382(18) . ?
C80 H80 0.9500 . ?
C81 S1 1.508(12) . ?
C81 S2 1.570(12) . ?
O3 H4 0.8400 . ?
O5 H5 0.94(2) . ?
O5 H5 0.94(2) . ?
O5 H5A 0.94(2) . ?
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 C70 126.3(11) . . . . ?
C64 C1 C2 C70 -51.2(13) . . . . ?
N1 C1 C2 C17 6.5(14) . . . . ?
C64 C1 C2 C17 -171.1(9) . . . . ?
N1 C1 C2 C3 -110.7(12) . . . . ?
C64 C1 C2 C3 71.8(13) . . . . ?
C70 C2 C3 O1 83.5(13) . . . . ?
C17 C2 C3 O1 -160.0(10) . . . . ?
C1 C2 C3 O1 -39.6(14) . . . . ?
C70 C2 C3 C4 -91.4(12) . . . . ?
C17 C2 C3 C4 25.1(13) . . . . ?
C1 C2 C3 C4 145.5(10) . . . . ?
O1 C3 C4 C5 38.8(15) . . . . ?
C2 C3 C4 C5 -146.1(10) . . . . ?
O1 C3 C4 C19 -158.7(10) . . . . ?
C2 C3 C4 C19 16.4(14) . . . . ?
C3 C4 C5 C22 178.1(9) . . . . ?
C19 C4 C5 C22 15.0(14) . . . . ?
C3 C4 C5 C6 26.5(15) . . . . ?
C19 C4 C5 C6 -136.7(10) . . . . ?
C22 C5 C6 O2 -132.1(9) . . . . ?
C4 C5 C6 O2 21.8(13) . . . . ?
C22 C5 C6 C7 -13.1(11) . . . . ?
C4 C5 C6 C7 140.8(10) . . . . ?
O2 C6 C7 C8 -28.2(15) . . . . ?
C5 C6 C7 C8 -139.2(11) . . . . ?
O2 C6 C7 C23 126.6(9) . . . . ?
C5 C6 C7 C23 15.5(10) . . . . ?
C23 C7 C8 C26 0.8(15) . . . . ?
C6 C7 C8 C26 152.9(10) . . . . ?
C23 C7 C8 C9 -142.8(11) . . . . ?
C6 C7 C8 C9 9.4(17) . . . . ?
C7 C8 C9 C10 -5.0(17) . . . . ?
C26 C8 C9 C10 -151.6(11) . . . . ?
C7 C8 C9 C28 141.5(11) . . . . ?
C26 C8 C9 C28 -5.2(11) . . . . ?
C28 C9 C10 C31 -12.3(16) . . . . ?
C8 C9 C10 C31 130.1(11) . . . . ?
C28 C9 C10 C11 -160.3(11) . . . . ?
C8 C9 C10 C11 -18.0(18) . . . . ?
C9 C10 C11 O3 -72.4(16) . . . . ?
C31 C10 C11 O3 137.2(11) . . . . ?
C9 C10 C11 O2 55.4(14) . . . . ?
C31 C10 C11 O2 -95.0(11) . . . . ?
C9 C10 C11 C12 163.2(11) . . . . ?
C31 C10 C11 C12 12.8(12) . . . . ?
O3 C11 C12 O4 17.7(17) . . . . ?
O2 C11 C12 O4 -102.3(13) . . . . ?
C10 C11 C12 O4 144.8(12) . . . . ?
O3 C11 C12 C13 -156.8(10) . . . . ?
O2 C11 C12 C13 83.2(10) . . . . ?
C10 C11 C12 C13 -29.7(11) . . . . ?
O4 C12 C13 C14 58(2) . . . . ?
C11 C12 C13 C14 -128.7(15) . . . . ?
O4 C12 C13 C31 -137.6(16) . . . . ?
C11 C12 C13 C31 35.7(11) . . . . ?
C31 C13 C14 C33 -0.9(17) . . . . ?
C12 C13 C14 C33 161.3(13) . . . . ?
C31 C13 C14 C15 -160.9(11) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C13 C14 C15 N1 -18.2(16) . . . . ?
C33 C14 C15 N1 -178.0(9) . . . . ?
C13 C14 C15 C16 106.9(13) . . . . ?
C33 C14 C15 C16 -52.9(12) . . . . ?
C13 C14 C15 C76 -135.1(12) . . . . ?
C33 C14 C15 C76 65.0(13) . . . . ?
N1 C15 C16 C17 11.5(15) . . . . ?
C76 C15 C16 C17 131.3(12) . . . . ?
C14 C15 C16 C17 -110.7(11) . . . . ?
N1 C15 C16 C35 178.5(9) . . . . ?
C76 C15 C16 C35 -61.7(14) . . . . ?
C14 C15 C16 C35 56.2(11) . . . . ?
C35 C16 C17 C18 -1.6(16) . . . . ?
C15 C16 C17 C18 164.6(10) . . . . ?
C35 C16 C17 C2 -176.7(9) . . . . ?
C15 C16 C17 C2 -10.5(16) . . . . ?
C70 C2 C17 C16 -120.4(11) . . . . ?
C1 C2 C17 C16 1.8(14) . . . . ?
C3 C2 C17 C16 120.6(11) . . . . ?
C70 C2 C17 C18 64.3(11) . . . . ?
C1 C2 C17 C18 -173.5(9) . . . . ?
C3 C2 C17 C18 -54.7(12) . . . . ?
C16 C17 C18 C37 18.2(14) . . . . ?
C2 C17 C18 C37 -166.3(9) . . . . ?
C16 C17 C18 C19 -132.2(10) . . . . ?
C2 C17 C18 C19 43.2(13) . . . . ?
C5 C4 C19 C20 -18.7(14) . . . . ?
C3 C4 C19 C20 177.7(9) . . . . ?
C5 C4 C19 C18 132.0(10) . . . . ?
C3 C4 C19 C18 -31.5(13) . . . . ?
C37 C18 C19 C20 1.9(13) . . . . ?
C17 C18 C19 C20 153.1(9) . . . . ?
C37 C18 C19 C4 -149.3(9) . . . . ?
C17 C18 C19 C4 2.0(13) . . . . ?
C4 C19 C20 C21 10.1(14) . . . . ?
C18 C19 C20 C21 -138.8(10) . . . . ?
C4 C19 C20 C39 150.6(10) . . . . ?
C18 C19 C20 C39 1.7(14) . . . . ?
C19 C20 C21 C22 2.8(14) . . . . ?
C39 C20 C21 C22 -142.8(10) . . . . ?
C19 C20 C21 C41 147.6(9) . . . . ?
C39 C20 C21 C41 2.1(12) . . . . ?
C20 C21 C22 C5 -6.6(15) . . . . ?
C41 C21 C22 C5 -146.8(10) . . . . ?
C20 C21 C22 C23 135.5(11) . . . . ?
C41 C21 C22 C23 -4.6(15) . . . . ?
C4 C5 C22 C21 -2.9(15) . . . . ?
C6 C5 C22 C21 152.0(9) . . . . ?
C4 C5 C22 C23 -149.1(9) . . . . ?
C6 C5 C22 C23 5.7(11) . . . . ?
C8 C7 C23 C24 -2.2(15) . . . . ?
C6 C7 C23 C24 -160.1(9) . . . . ?
C8 C7 C23 C22 144.5(10) . . . . ?
C6 C7 C23 C22 -13.4(11) . . . . ?
C21 C22 C23 C24 5.6(15) . . . . ?
C5 C22 C23 C24 152.7(10) . . . . ?
C21 C22 C23 C7 -142.0(10) . . . . ?
C5 C22 C23 C7 5.1(11) . . . . ?
C7 C23 C24 C25 1.9(15) . . . . ?
C22 C23 C24 C25 -142.0(10) . . . . ?
C7 C23 C24 C42 140.4(10) . . . . ?
C22 C23 C24 C42 -3.4(15) . . . . ?
C23 C24 C25 C26 -0.1(15) . . . . ?
C42 C24 C25 C26 -143.6(10) . . . . ?
C23 C24 C25 C45 142.2(10) . . . . ?
C42 C24 C25 C45 -1.3(13) . . . . ?
C24 C25 C26 C8 -1.3(15) . . . . ?
C45 C25 C26 C8 -138.5(11) . . . . ?
C24 C25 C26 C27 142.2(11) . . . . ?
C45 C25 C26 C27 5.0(16) . . . . ?
C7 C8 C26 C25 1.0(15) . . . . ?
C9 C8 C26 C25 150.6(10) . . . . ?
C7 C8 C26 C27 -145.8(10) . . . . ?
C9 C8 C26 C27 3.8(11) . . . . ?
C25 C26 C27 C47 -4.2(17) . . . . ?
C8 C26 C27 C47 144.1(11) . . . . ?
C25 C26 C27 C28 -149.3(11) . . . . ?
C8 C26 C27 C28 -0.9(12) . . . . ?
C47 C27 C28 C29 -1.1(17) . . . . ?
C26 C27 C28 C29 142.6(11) . . . . ?
C47 C27 C28 C9 -146.2(10) . . . . ?
C26 C27 C28 C9 -2.4(13) . . . . ?
C10 C9 C28 C29 9.2(17) . . . . ?
C8 C9 C28 C29 -139.9(11) . . . . ?
C10 C9 C28 C27 153.7(11) . . . . ?
C8 C9 C28 C27 4.7(12) . . . . ?
C27 C28 C29 C30 -139.9(12) . . . . ?
C9 C28 C29 C30 1.2(17) . . . . ?
C27 C28 C29 C49 -1.0(16) . . . . ?
C9 C28 C29 C49 140.0(12) . . . . ?
C28 C29 C30 C31 -8.1(18) . . . . ?
C49 C29 C30 C31 -150.2(11) . . . . ?
C28 C29 C30 C32 136.4(11) . . . . ?
C49 C29 C30 C32 -5.7(13) . . . . ?
C29 C30 C31 C13 151.3(12) . . . . ?
C32 C30 C31 C13 11.1(19) . . . . ?
C29 C30 C31 C10 4.8(18) . . . . ?
C32 C30 C31 C10 -135.4(13) . . . . ?
C14 C13 C31 C30 -12.9(18) . . . . ?
C12 C13 C31 C30 -179.8(11) . . . . ?
C14 C13 C31 C10 137.0(12) . . . . ?
C12 C13 C31 C10 -29.8(13) . . . . ?
C9 C10 C31 C30 5.7(17) . . . . ?
C11 C10 C31 C30 160.1(11) . . . . ?
C9 C10 C31 C13 -143.9(11) . . . . ?
C11 C10 C31 C13 10.5(14) . . . . ?
C31 C30 C32 C33 4.6(19) . . . . ?
C29 C30 C32 C33 -140.7(12) . . . . ?
C31 C30 C32 C50 150.8(12) . . . . ?
C29 C30 C32 C50 5.5(13) . . . . ?
C50 C32 C33 C14 -159.4(11) . . . . ?
C30 C32 C33 C14 -18.8(18) . . . . ?
C50 C32 C33 C34 -0.9(17) . . . . ?
C30 C32 C33 C34 139.7(11) . . . . ?
C13 C14 C33 C32 16.9(16) . . . . ?
C15 C14 C33 C32 178.6(11) . . . . ?
C13 C14 C33 C34 -142.3(11) . . . . ?
C15 C14 C33 C34 19.4(14) . . . . ?
C32 C33 C34 C52 3.3(14) . . . . ?
C14 C33 C34 C52 163.0(10) . . . . ?
C32 C33 C34 C35 -143.6(11) . . . . ?
C14 C33 C34 C35 16.1(15) . . . . ?
C52 C34 C35 C36 -2.0(14) . . . . ?
C33 C34 C35 C36 143.4(10) . . . . ?
C52 C34 C35 C16 -158.9(10) . . . . ?
C33 C34 C35 C16 -13.6(16) . . . . ?
C17 C16 C35 C36 -16.5(15) . . . . ?
C15 C16 C35 C36 176.8(9) . . . . ?
C17 C16 C35 C34 141.2(11) . . . . ?
C15 C16 C35 C34 -25.5(14) . . . . ?
C34 C35 C36 C54 2.7(14) . . . . ?
C16 C35 C36 C54 160.5(9) . . . . ?
C34 C35 C36 C37 -139.8(10) . . . . ?
C16 C35 C36 C37 18.1(14) . . . . ?
C17 C18 C37 C38 -156.0(9) . . . . ?
C19 C18 C37 C38 -4.5(14) . . . . ?
C17 C18 C37 C36 -16.0(14) . . . . ?
C19 C18 C37 C36 135.6(10) . . . . ?
C35 C36 C37 C18 -2.3(15) . . . . ?
C54 C36 C37 C18 -149.9(9) . . . . ?
C35 C36 C37 C38 143.6(9) . . . . ?
C54 C36 C37 C38 -4.0(10) . . . . ?
C18 C37 C38 C39 3.6(15) . . . . ?
C36 C37 C38 C39 -140.3(9) . . . . ?
C18 C37 C38 C55 147.1(10) . . . . ?
C36 C37 C38 C55 3.3(11) . . . . ?
C37 C38 C39 C20 0.3(15) . . . . ?
C55 C38 C39 C20 -139.9(10) . . . . ?
C37 C38 C39 C40 138.6(10) . . . . ?
C55 C38 C39 C40 -1.5(16) . . . . ?
C19 C20 C39 C38 -2.8(15) . . . . ?
C21 C20 C39 C38 141.6(10) . . . . ?
C19 C20 C39 C40 -145.7(10) . . . . ?
C21 C20 C39 C40 -1.3(12) . . . . ?
C38 C39 C40 C56 1.6(16) . . . . ?
C20 C39 C40 C56 144.0(10) . . . . ?
C38 C39 C40 C41 -142.3(10) . . . . ?
C20 C39 C40 C41 0.0(12) . . . . ?
C56 C40 C41 C42 -1.5(18) . . . . ?
C39 C40 C41 C42 141.8(11) . . . . ?
C56 C40 C41 C21 -142.1(11) . . . . ?
C39 C40 C41 C21 1.2(12) . . . . ?
C22 C21 C41 C42 1.4(15) . . . . ?
C20 C21 C41 C42 -142.5(10) . . . . ?
C22 C21 C41 C40 141.9(10) . . . . ?
C20 C21 C41 C40 -2.1(12) . . . . ?
C40 C41 C42 C44 1.1(17) . . . . ?
C21 C41 C42 C44 137.6(11) . . . . ?
C40 C41 C42 C24 -135.7(11) . . . . ?
C21 C41 C42 C24 0.8(15) . . . . ?
C23 C24 C42 C41 0.3(15) . . . . ?
C25 C24 C42 C41 143.7(10) . . . . ?
C23 C24 C42 C44 -141.6(11) . . . . ?
C25 C24 C42 C44 1.7(12) . . . . ?
C41 C42 C44 C57 -0.6(17) . . . . ?
C24 C42 C44 C57 140.4(11) . . . . ?
C41 C42 C44 C45 -142.6(11) . . . . ?
C24 C42 C44 C45 -1.5(12) . . . . ?
C57 C44 C45 C46 2.5(18) . . . . ?
C42 C44 C45 C46 142.9(11) . . . . ?
C57 C44 C45 C25 -139.7(11) . . . . ?
C42 C44 C45 C25 0.8(13) . . . . ?
C26 C25 C45 C46 -2.4(16) . . . . ?
C24 C25 C45 C46 -143.1(10) . . . . ?
C26 C25 C45 C44 141.0(11) . . . . ?
C24 C25 C45 C44 0.3(13) . . . . ?
C44 C45 C46 C47 -140.3(12) . . . . ?
C25 C45 C46 C47 -1.0(16) . . . . ?
C44 C45 C46 C59 -2.0(18) . . . . ?
C25 C45 C46 C59 137.3(11) . . . . ?
C45 C46 C47 C27 1.8(18) . . . . ?
C59 C46 C47 C27 -139.5(11) . . . . ?
C45 C46 C47 C48 142.9(11) . . . . ?
C59 C46 C47 C48 1.6(13) . . . . ?
C28 C27 C47 C46 141.1(12) . . . . ?
C26 C27 C47 C46 0.9(18) . . . . ?
C28 C27 C47 C48 3.5(16) . . . . ?
C26 C27 C47 C48 -136.8(12) . . . . ?
C46 C47 C48 C49 -146.4(11) . . . . ?
C27 C47 C48 C49 -3.8(16) . . . . ?
C46 C47 C48 C60 -1.4(14) . . . . ?
C27 C47 C48 C60 141.3(11) . . . . ?
C60 C48 C49 C29 -139.0(11) . . . . ?
C47 C48 C49 C29 1.7(16) . . . . ?
C60 C48 C49 C50 -6.7(16) . . . . ?
C47 C48 C49 C50 134.1(11) . . . . ?
C30 C29 C49 C48 142.3(11) . . . . ?
C28 C29 C49 C48 0.8(16) . . . . ?
C30 C29 C49 C50 3.7(13) . . . . ?
C28 C29 C49 C50 -137.8(11) . . . . ?
C33 C32 C50 C51 -1.7(17) . . . . ?
C30 C32 C50 C51 -145.4(11) . . . . ?
C33 C32 C50 C49 140.5(11) . . . . ?
C30 C32 C50 C49 -3.2(13) . . . . ?
C48 C49 C50 C51 3.6(15) . . . . ?
C29 C49 C50 C51 142.6(10) . . . . ?
C48 C49 C50 C32 -139.2(11) . . . . ?
C29 C49 C50 C32 -0.2(12) . . . . ?
C32 C50 C51 C61 140.3(11) . . . . ?
C49 C50 C51 C61 1.8(16) . . . . ?
C32 C50 C51 C52 1.6(16) . . . . ?
C49 C50 C51 C52 -137.0(11) . . . . ?
C35 C34 C52 C51 143.0(10) . . . . ?
C33 C34 C52 C51 -3.5(15) . . . . ?
C35 C34 C52 C53 0.6(14) . . . . ?
C33 C34 C52 C53 -145.9(9) . . . . ?
C50 C51 C52 C34 1.2(16) . . . . ?
C61 C51 C52 C34 -142.7(10) . . . . ?
C50 C51 C52 C53 147.6(10) . . . . ?
C61 C51 C52 C53 3.8(11) . . . . ?
C34 C52 C53 C54 0.1(14) . . . . ?
C51 C52 C53 C54 -148.1(9) . . . . ?
C34 C52 C53 C62 144.5(10) . . . . ?
C51 C52 C53 C62 -3.6(11) . . . . ?
C62 C53 C54 C36 -140.5(10) . . . . ?
C52 C53 C54 C36 0.5(14) . . . . ?
C62 C53 C54 C55 -3.6(14) . . . . ?
C52 C53 C54 C55 137.4(10) . . . . ?
C35 C36 C54 C53 -2.0(14) . . . . ?
C37 C36 C54 C53 144.2(9) . . . . ?
C35 C36 C54 C55 -143.0(9) . . . . ?
C37 C36 C54 C55 3.2(11) . . . . ?
C63 C43 C55 C38 136.1(11) . . . . ?
C56 C43 C55 C38 -3.1(16) . . . . ?
C63 C43 C55 C54 1.1(15) . . . . ?
C56 C43 C55 C54 -138.1(10) . . . . ?
C39 C38 C55 C43 2.3(16) . . . . ?
C37 C38 C55 C43 -141.4(11) . . . . ?
C39 C38 C55 C54 142.4(10) . . . . ?
C37 C38 C55 C54 -1.3(11) . . . . ?
C53 C54 C55 C43 0.4(14) . . . . ?
C36 C54 C55 C43 140.2(10) . . . . ?
C53 C54 C55 C38 -141.0(9) . . . . ?
C36 C54 C55 C38 -1.2(11) . . . . ?
C41 C40 C56 C57 1.3(18) . . . . ?
C39 C40 C56 C57 -137.2(11) . . . . ?
C41 C40 C56 C43 136.2(12) . . . . ?
C39 C40 C56 C43 -2.4(16) . . . . ?
C55 C43 C56 C40 3.1(16) . . . . ?
C63 C43 C56 C40 -140.6(11) . . . . ?
C55 C43 C56 C57 143.4(10) . . . . ?
C63 C43 C56 C57 -0.4(13) . . . . ?
C45 C44 C57 C56 136.9(12) . . . . ?
C42 C44 C57 C56 0.5(17) . . . . ?
C45 C44 C57 C58 -1.9(17) . . . . ?
C42 C44 C57 C58 -138.2(11) . . . . ?
C40 C56 C57 C44 -0.9(17) . . . . ?
C43 C56 C57 C44 -140.8(11) . . . . ?
C40 C56 C57 C58 140.9(11) . . . . ?
C43 C56 C57 C58 0.9(13) . . . . ?
C44 C57 C58 C59 1.0(17) . . . . ?
C56 C57 C58 C59 -141.8(12) . . . . ?
C44 C57 C58 C63 141.7(11) . . . . ?
C56 C57 C58 C63 -1.2(13) . . . . ?
C57 C58 C59 C60 139.3(11) . . . . ?
C63 C58 C59 C60 4.3(16) . . . . ?
C57 C58 C59 C46 -0.7(19) . . . . ?
C63 C58 C59 C46 -135.6(12) . . . . ?
C47 C46 C59 C58 144.1(12) . . . . ?
C45 C46 C59 C58 1.1(19) . . . . ?
C47 C46 C59 C60 -1.2(13) . . . . ?
C45 C46 C59 C60 -144.2(11) . . . . ?
C49 C48 C60 C61 4.5(16) . . . . ?
C47 C48 C60 C61 -140.7(11) . . . . ?
C49 C48 C60 C59 145.8(11) . . . . ?
C47 C48 C60 C59 0.6(13) . . . . ?
C58 C59 C60 C61 -3.2(17) . . . . ?
C46 C59 C60 C61 142.2(11) . . . . ?
C58 C59 C60 C48 -145.1(11) . . . . ?
C46 C59 C60 C48 0.4(13) . . . . ?
C48 C60 C61 C51 0.8(15) . . . . ?
C59 C60 C61 C51 -136.7(11) . . . . ?
C48 C60 C61 C62 137.7(11) . . . . ?
C59 C60 C61 C62 0.2(16) . . . . ?
C50 C51 C61 C60 -3.9(16) . . . . ?
C52 C51 C61 C60 138.4(10) . . . . ?
C50 C51 C61 C62 -144.9(10) . . . . ?
C52 C51 C61 C62 -2.6(11) . . . . ?
C54 C53 C62 C63 5.4(15) . . . . ?
C52 C53 C62 C63 -139.8(10) . . . . ?
C54 C53 C62 C61 147.3(9) . . . . ?
C52 C53 C62 C61 2.0(11) . . . . ?
C60 C61 C62 C63 1.5(17) . . . . ?
C51 C61 C62 C63 142.1(11) . . . . ?
C60 C61 C62 C53 -140.2(11) . . . . ?
C51 C61 C62 C53 0.4(11) . . . . ?
C53 C62 C63 C43 -3.9(15) . . . . ?
C61 C62 C63 C43 -140.7(11) . . . . ?
C53 C62 C63 C58 136.3(10) . . . . ?
C61 C62 C63 C58 -0.4(17) . . . . ?
C55 C43 C63 C62 0.7(16) . . . . ?
C56 C43 C63 C62 143.3(10) . . . . ?
C55 C43 C63 C58 -143.0(11) . . . . ?
C56 C43 C63 C58 -0.4(13) . . . . ?
C59 C58 C63 C62 -2.5(16) . . . . ?
C57 C58 C63 C62 -143.3(11) . . . . ?
C59 C58 C63 C43 141.7(11) . . . . ?
C57 C58 C63 C43 0.9(13) . . . . ?
N1 C1 C64 C69 -176.9(11) . . . . ?
C2 C1 C64 C69 0.9(17) . . . . ?
N1 C1 C64 C65 2.5(15) . . . . ?
C2 C1 C64 C65 -179.8(10) . . . . ?
C69 C64 C65 C66 1.1(17) . . . . ?
C1 C64 C65 C66 -178.4(11) . . . . ?
C64 C65 C66 C67 0.4(18) . . . . ?
C65 C66 C67 C68 -0.6(19) . . . . ?
C66 C67 C68 C69 -0.6(19) . . . . ?
C65 C64 C69 C68 -2.3(17) . . . . ?
C1 C64 C69 C68 177.1(11) . . . . ?
C67 C68 C69 C64 2.2(18) . . . . ?
C17 C2 C70 C71 65.0(13) . . . . ?
C1 C2 C70 C71 -57.3(13) . . . . ?
C3 C2 C70 C71 -179.1(11) . . . . ?
C17 C2 C70 C75 -113.9(12) . . . . ?
C1 C2 C70 C75 123.8(11) . . . . ?
C3 C2 C70 C75 2.0(16) . . . . ?
C75 C70 C71 C72 -0.6(18) . . . . ?
C2 C70 C71 C72 -179.6(11) . . . . ?
C70 C71 C72 C73 0.9(19) . . . . ?
C71 C72 C73 C74 -0.5(19) . . . . ?
C72 C73 C74 C75 -0.2(19) . . . . ?
C73 C74 C75 C70 0.5(18) . . . . ?
C71 C70 C75 C74 -0.1(17) . . . . ?
C2 C70 C75 C74 178.8(11) . . . . ?
N1 C15 C76 C77 -90.3(15) . . . . ?
C16 C15 C76 C77 144.1(13) . . . . ?
C14 C15 C76 C77 29.7(17) . . . . ?
N1 C15 C76 N2 82.5(13) . . . . ?
C16 C15 C76 N2 -43.0(15) . . . . ?
C14 C15 C76 N2 -157.4(11) . . . . ?
N2 C76 C77 C78 1(2) . . . . ?
C15 C76 C77 C78 173.1(12) . . . . ?
C76 C77 C78 C79 1(2) . . . . ?
C77 C78 C79 C80 -4(2) . . . . ?
C78 C79 C80 N2 5(3) . . . . ?
C5 C6 O2 C11 179.8(9) . . . . ?
C7 C6 O2 C11 70.1(12) . . . . ?
O3 C11 O2 C6 44.6(14) . . . . ?
C10 C11 O2 C6 -85.9(11) . . . . ?
C12 C11 O2 C6 164.8(9) . . . . ?
C64 C1 N1 C15 172.3(10) . . . . ?
C2 C1 N1 C15 -5.4(17) . . . . ?
C16 C15 N1 C1 -3.5(16) . . . . ?
C76 C15 N1 C1 -125.6(12) . . . . ?
C14 C15 N1 C1 115.0(12) . . . . ?
C79 C80 N2 C76 -3(2) . . . . ?
C77 C76 N2 C80 0(2) . . . . ?
C15 C76 N2 C80 -172.9(12) . . . . ?
