#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:24:27 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/82/7128254.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_7128254
loop_
_publ_author_name
'Hashikawa, Yoshifumi'
'Kizaki, Kazuro'
'Murata, Yasujiro'
_publ_section_title
;
 Pressure-induced annulative orifice closure of a cage-opened
 C₆₀ derivative.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5322
_journal_page_last               5325
_journal_paper_doi               10.1039/d1cc01662h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C86 H21.62 Cl2 N2 O5.81'
_chemical_formula_weight         1246.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-27 deposited with the CCDC.	2021-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.033(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.198(7)
_cell_length_b                   28.838(19)
_cell_length_c                   17.362(11)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.18
_cell_volume                     4954(6)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22927
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.030
_diffrn_reflns_theta_max         25.030
_diffrn_reflns_theta_min         1.859
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_correction_T_min  0.9630
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         8680
_refine_ls_number_restraints     279
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0406
_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)+(0.0622P)²+2.0971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7091
_reflns_number_total             8680
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01662h2.cif
_cod_data_source_block           1nopen_a
_cod_depositor_comments
'Adding full bibliography for 7128253--7128254.cif.'
_cod_original_cell_volume        4953(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128254
_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.
;
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O1 O 0.35580(15) 0.58086(5) 0.68286(8) 0.0230(3) Uani 1 1 d . . . . .
O2 O 0.61150(15) 0.51820(5) 0.67699(8) 0.0245(3) Uani 1 1 d . . . . .
O3 O 0.74511(14) 0.49882(5) 0.82498(8) 0.0238(3) Uani 1 1 d . . . . .
O4 O 0.44175(13) 0.50826(5) 0.80366(7) 0.0164(3) Uani 1 1 d . . . . .
O5 O 0.57846(15) 0.50451(5) 0.93506(8) 0.0204(3) Uani 1 1 d . . . . .
H5 H 0.628(3) 0.5286(10) 0.9302(16) 0.046(8) Uiso 1 1 d . . . . .
O6 O 0.3141(2) 0.37796(8) 0.64391(13) 0.0393(9) Uani 0.808(7) 1 d D . P . .
H6B H 0.394(5) 0.396(3) 0.657(4) 0.23(4) Uiso 0.808(7) 1 d D . P . .
H6A H 0.270(5) 0.388(2) 0.683(3) 0.14(2) Uiso 0.808(7) 1 d D . P . .
Cl1 Cl -0.15814(7) 0.23938(2) 0.77105(4) 0.0303(2) Uani 0.791(2) 1 d . U P A 1
Cl2 Cl -0.07984(9) 0.32015(3) 0.89859(6) 0.0340(2) Uani 0.791(2) 1 d . U P A 1
Cl3 Cl -0.0224(7) 0.31947(17) 0.9423(4) 0.0776(16) Uani 0.209(2) 1 d . U P A 2
Cl4 Cl 0.2378(5) 0.2636(2) 1.0049(3) 0.0862(18) Uani 0.209(2) 1 d . U P A 2
H4 H -0.032(3) 0.4666(9) 0.8639(16) 0.044(7) Uiso 1 1 d . . . . .
C1 C 0.3297(2) 0.53052(7) 0.82903(11) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.5274(2) 0.64397(8) 0.87825(14) 0.0284(5) Uani 1 1 d . . . . .
H2 H 0.606(3) 0.6597(9) 0.8640(14) 0.036(7) Uiso 1 1 d . . . . .
C3 C 0.4867(2) 0.60085(7) 0.84551(12) 0.0213(5) Uani 1 1 d . . . . .
H3 H 0.534(2) 0.5855(7) 0.8110(13) 0.020(5) Uiso 1 1 d . . . . .
C4 C -0.0081(3) 0.23763(10) 0.84325(16) 0.0232(6) Uani 0.791(2) 1 d . U P A 1
C5 C 0.0266(4) 0.27338(14) 0.8980(2) 0.0284(11) Uani 0.791(2) 1 d . U P A 1
C6 C 0.1487(3) 0.27206(11) 0.95425(17) 0.0270(7) Uani 0.791(2) 1 d . U P A 1
H6 H 0.158(3) 0.3038(9) 0.9963(15) 0.015(5) Uiso 0.791(2) 1 d . U P A 1
C7 C 0.2343(3) 0.23462(11) 0.95562(18) 0.0296(7) Uani 0.791(2) 1 d . U P A 1
H7 H 0.327(3) 0.2330(11) 0.9990(18) 0.034(8) Uiso 0.791(2) 1 d . . P A 1
C8 C 0.2007(4) 0.19891(15) 0.9022(2) 0.0311(8) Uani 0.791(2) 1 d . U P A 1
H8 H 0.253(4) 0.1723(13) 0.900(2) 0.046(10) Uiso 0.791(2) 1 d . . P A 1
C9 C 0.0796(4) 0.19969(13) 0.8450(2) 0.0250(8) Uani 0.791(2) 1 d . U P A 1
H9 H 0.065(6) 0.1765(18) 0.814(3) 0.083(18) Uiso 0.791(2) 1 d . . P A 1
C10 C 0.0077(12) 0.2692(3) 0.8937(6) 0.036(4) Uani 0.209(2) 1 d G U P A 2
C11 C 0.1245(10) 0.2433(4) 0.9217(6) 0.046(3) Uani 0.209(2) 1 d G U P A 2
C12 C 0.1450(9) 0.2027(4) 0.8830(7) 0.037(4) Uani 0.209(2) 1 d G U P A 2
H93 H 0.224824 0.184986 0.902168 0.045 Uiso 0.209(2) 1 calc R U P A 2
C13 C 0.0488(12) 0.1881(3) 0.8163(7) 0.038(4) Uani 0.209(2) 1 d G U P A 2
H94 H 0.062877 0.160342 0.789812 0.046 Uiso 0.209(2) 1 calc R U P A 2
C14 C -0.0679(10) 0.2140(3) 0.7883(5) 0.043(3) Uani 0.209(2) 1 d G U P A 2
H95 H -0.133690 0.203970 0.742638 0.052 Uiso 0.209(2) 1 calc R U P A 2
C15 C -0.0885(9) 0.2545(3) 0.8270(6) 0.044(3) Uani 0.209(2) 1 d G U P A 2
H96 H -0.168311 0.272243 0.807820 0.052 Uiso 0.209(2) 1 calc R U P A 2
N1 N 0.28050(17) 0.50460(6) 0.88636(9) 0.0160(4) Uani 1 1 d . . . . .
H1 H 0.339(2) 0.5083(8) 0.9373(14) 0.027(6) Uiso 1 1 d . . . . .
C16 C 0.2174(2) 0.53252(7) 0.74744(11) 0.0160(4) Uani 1 1 d . . . . .
N2 N 0.22501(18) 0.42559(7) 0.99891(10) 0.0266(4) Uani 1 1 d . . . . .
C17 C 0.2946(2) 0.54478(7) 0.68265(11) 0.0164(4) Uani 1 1 d . . . . .
C18 C 0.2852(2) 0.51194(7) 0.61547(11) 0.0156(4) Uani 1 1 d . . . . .
C19 C 0.3941(2) 0.49871(7) 0.58587(11) 0.0172(4) Uani 1 1 d . . . . .
C20 C 0.5404(2) 0.49208(7) 0.63088(11) 0.0193(4) Uani 1 1 d . . . . .
C21 C 0.5788(2) 0.44456(7) 0.60318(11) 0.0198(4) Uani 1 1 d . . . . .
C22 C 0.6409(2) 0.40610(7) 0.64527(12) 0.0205(5) Uani 1 1 d . . . . .
C23 C 0.6647(2) 0.39536(7) 0.73356(12) 0.0201(5) Uani 1 1 d . . . . .
C24 C 0.6424(2) 0.42214(7) 0.79645(11) 0.0191(4) Uani 1 1 d . . . . .
C25 C 0.6530(2) 0.47198(7) 0.82185(11) 0.0185(4) Uani 1 1 d . . . . .
C26 C 0.5341(2) 0.48215(7) 0.86231(11) 0.0173(4) Uani 1 1 d . . . . .
C27 C 0.4805(2) 0.43445(7) 0.87300(10) 0.0164(4) Uani 1 1 d . . . . .
C28 C 0.3511(2) 0.42114(7) 0.87357(10) 0.0159(4) Uani 1 1 d . . . . .
C29 C 0.2372(2) 0.45661(7) 0.87023(11) 0.0158(4) Uani 1 1 d . . . . .
C30 C 0.15361(19) 0.45147(7) 0.78550(11) 0.0149(4) Uani 1 1 d . . . . .
C31 C 0.15006(19) 0.48494(7) 0.72927(11) 0.0148(4) Uani 1 1 d . . . . .
C32 C 0.08862(19) 0.47398(7) 0.64644(11) 0.0149(4) Uani 1 1 d . . . . .
C33 C 0.1568(2) 0.48905(6) 0.58627(11) 0.0149(4) Uani 1 1 d . . . . .
C34 C 0.1344(2) 0.46452(7) 0.51411(11) 0.0172(4) Uani 1 1 d . . . . .
C35 C 0.2452(2) 0.45506(7) 0.47860(10) 0.0172(4) Uani 1 1 d . . . . .
C36 C 0.3730(2) 0.46834(7) 0.51941(11) 0.0183(4) Uani 1 1 d . . . . .
C37 C 0.4870(2) 0.43754(7) 0.52595(11) 0.0189(4) Uani 1 1 d . . . . .
C38 C 0.4675(2) 0.39524(7) 0.48746(11) 0.0207(5) Uani 1 1 d . . . . .
C39 C 0.5366(2) 0.35574(8) 0.52775(12) 0.0231(5) Uani 1 1 d . . . . .
C40 C 0.6195(2) 0.36123(8) 0.60425(12) 0.0226(5) Uani 1 1 d . . . . .
C41 C 0.6215(2) 0.32475(7) 0.66086(12) 0.0229(5) Uani 1 1 d . . . . .
C42 C 0.6453(2) 0.34570(7) 0.73830(12) 0.0214(5) Uani 1 1 d . . . . .
C43 C 0.5877(2) 0.32530(7) 0.79536(12) 0.0212(5) Uani 1 1 d . . . . .
C44 C 0.5399(2) 0.35493(7) 0.84816(11) 0.0189(4) Uani 1 1 d . . . . .
C45 C 0.5690(2) 0.40153(7) 0.84890(11) 0.0179(4) Uani 1 1 d . . . . .
C46 C 0.4081(2) 0.34000(7) 0.85363(11) 0.0186(4) Uani 1 1 d . . . . .
C47 C 0.3087(2) 0.37340(7) 0.85416(11) 0.0169(4) Uani 1 1 d . . . . .
C48 C 0.1725(2) 0.36491(7) 0.80447(11) 0.0181(4) Uani 1 1 d . . . . .
C49 C 0.0998(2) 0.40536(7) 0.76502(11) 0.0164(4) Uani 1 1 d . . . . .
C50 C 0.0100(2) 0.40011(7) 0.69074(11) 0.0163(4) Uani 1 1 d . . . . .
C51 C 0.00569(19) 0.43493(7) 0.63021(11) 0.0164(4) Uani 1 1 d . . . . .
C52 C -0.02110(19) 0.41104(7) 0.55435(11) 0.0172(4) Uani 1 1 d . . . . .
C53 C 0.0431(2) 0.42576(7) 0.49668(11) 0.0179(4) Uani 1 1 d . . . . .
C54 C 0.0970(2) 0.39213(7) 0.45054(11) 0.0195(4) Uani 1 1 d . . . . .
C55 C 0.2238(2) 0.41036(7) 0.43955(11) 0.0192(4) Uani 1 1 d . . . . .
C56 C 0.3335(2) 0.38097(7) 0.44355(11) 0.0213(5) Uani 1 1 d . . . . .
C57 C 0.3213(2) 0.33200(7) 0.45711(11) 0.0229(5) Uani 1 1 d . . . . .
C58 C 0.1985(2) 0.31396(7) 0.46633(11) 0.0232(5) Uani 1 1 d . . . . .
C59 C 0.0845(2) 0.34488(7) 0.46356(11) 0.0214(5) Uani 1 1 d . . . . .
C60 C 0.0165(2) 0.32957(7) 0.52351(12) 0.0215(5) Uani 1 1 d . . . . .
C61 C -0.0351(2) 0.36204(7) 0.56766(12) 0.0197(4) Uani 1 1 d . . . . .
C62 C -0.0163(2) 0.35556(7) 0.65246(12) 0.0194(4) Uani 1 1 d . . . . .
C63 C 0.0499(2) 0.31685(7) 0.68961(12) 0.0205(5) Uani 1 1 d . . . . .
C64 C 0.1451(2) 0.32144(7) 0.76644(11) 0.0194(4) Uani 1 1 d . . . . .
C65 C 0.2505(2) 0.28727(7) 0.76850(12) 0.0216(5) Uani 1 1 d . . . . .
C66 C 0.3810(2) 0.29705(7) 0.80998(12) 0.0213(5) Uani 1 1 d . . . . .
C67 C 0.4937(2) 0.28711(7) 0.77470(12) 0.0231(5) Uani 1 1 d . . . . .
C68 C 0.4698(2) 0.26754(7) 0.69956(12) 0.0235(5) Uani 1 1 d . . . . .
C69 C 0.5391(2) 0.28567(7) 0.64221(12) 0.0235(5) Uani 1 1 d . . . . .
C70 C 0.4470(2) 0.28192(7) 0.56427(12) 0.0250(5) Uani 1 1 d . . . . .
C71 C 0.4477(2) 0.31612(7) 0.50807(12) 0.0239(5) Uani 1 1 d . . . . .
C72 C 0.3201(2) 0.26296(7) 0.57376(12) 0.0241(5) Uani 1 1 d . . . . .
C73 C 0.1978(2) 0.27913(7) 0.52648(12) 0.0240(5) Uani 1 1 d . . . . .
C74 C 0.0863(2) 0.28895(7) 0.56203(12) 0.0228(5) Uani 1 1 d . . . . .
C75 C 0.1010(2) 0.28240(7) 0.64343(12) 0.0228(5) Uani 1 1 d . . . . .
C76 C 0.2262(2) 0.26442(7) 0.69193(12) 0.0229(5) Uani 1 1 d . . . . .
C77 C 0.3341(2) 0.25477(7) 0.65809(12) 0.0238(5) Uani 1 1 d . . . . .
C78 C 0.1548(2) 0.44376(7) 0.93040(11) 0.0165(4) Uani 1 1 d . . . . .
C79 C 0.0178(2) 0.45216(8) 0.91562(13) 0.0274(5) Uani 1 1 d . . . . .
C80 C -0.0502(2) 0.44039(10) 0.97325(13) 0.0343(6) Uani 1 1 d . . . . .
H80 H -0.152(3) 0.4461(10) 0.9640(16) 0.052(8) Uiso 1 1 d . . . . .
C81 C 0.0200(2) 0.42005(8) 1.04248(12) 0.0274(5) Uani 1 1 d . . . . .
H81 H -0.028(3) 0.4119(9) 1.0869(15) 0.043(7) Uiso 1 1 d . . . . .
C82 C 0.1565(2) 0.41400(9) 1.05311(12) 0.0279(5) Uani 1 1 d . . . . .
H82 H 0.217(3) 0.4010(9) 1.1042(15) 0.038(7) Uiso 1 1 d . . . . .
C83 C 0.1072(2) 0.56953(7) 0.74729(10) 0.0169(4) Uani 1 1 d . . . . .
C84 C -0.0231(2) 0.55626(7) 0.75058(11) 0.0191(4) Uani 1 1 d . . . . .
H84 H -0.046(2) 0.5233(7) 0.7536(11) 0.012(5) Uiso 1 1 d . . . . .
C85 C -0.1234(2) 0.58921(8) 0.74984(11) 0.0228(5) Uani 1 1 d . . . . .
H85 H -0.216(3) 0.5774(8) 0.7509(14) 0.031(6) Uiso 1 1 d . . . . .
C86 C -0.0946(2) 0.63595(8) 0.74591(12) 0.0262(5) Uani 1 1 d . . . . .
H86 H -0.157(3) 0.6584(9) 0.7473(14) 0.032(6) Uiso 1 1 d . . . . .
C87 C 0.0336(2) 0.64948(8) 0.74189(13) 0.0271(5) Uani 1 1 d . . . . .
C88 C 0.1341(2) 0.61686(7) 0.74277(12) 0.0220(5) Uani 1 1 d . . . . .
H88 H 0.224(2) 0.6288(7) 0.7417(12) 0.016(5) Uiso 1 1 d . . . . .
C89 C 0.3775(2) 0.57795(7) 0.86427(11) 0.0175(4) Uani 1 1 d . . . . .
C90 C 0.3130(2) 0.59927(7) 0.91681(11) 0.0204(5) Uani 1 1 d . . . . .
H90 H 0.234(3) 0.5836(8) 0.9296(14) 0.033(7) Uiso 1 1 d . . . . .
C91 C 0.3539(2) 0.64264(8) 0.94918(12) 0.0258(5) Uani 1 1 d . . . . .
H91 H 0.305(2) 0.6567(8) 0.9849(13) 0.020(6) Uiso 1 1 d . . . . .
C92 C 0.4619(2) 0.66475(8) 0.93015(13) 0.0291(5) Uani 1 1 d . . . . .
H92 H 0.491(2) 0.6967(9) 0.9555(14) 0.034(6) Uiso 1 1 d . . . . .
H87 H 0.054(2) 0.6823(9) 0.7351(14) 0.031(6) Uiso 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'
Cl Cl 0.1484 0.1585 '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
C26 O4 C1 116.40(14) . . ?
C26 O5 H5 110.4(18) . . ?
H6B O6 H6A 101(3) . . ?
N1 C1 O4 114.23(16) . . ?
N1 C1 C89 108.70(16) . . ?
O4 C1 C89 108.38(16) . . ?
N1 C1 C16 109.89(16) . . ?
O4 C1 C16 101.14(14) . . ?
C89 C1 C16 114.48(16) . . ?
C92 C2 C3 120.8(2) . . ?
C92 C2 H2 120.5(14) . . ?
C3 C2 H2 118.7(14) . . ?
C2 C3 C89 120.2(2) . . ?
C2 C3 H3 121.3(13) . . ?
C89 C3 H3 118.5(13) . . ?
C5 C4 C9 120.5(3) . . ?
C5 C4 Cl1 120.6(3) . . ?
C9 C4 Cl1 119.0(3) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 Cl2 118.3(3) . . ?
C4 C5 Cl2 121.8(3) . . ?
C7 C6 C5 119.2(3) . . ?
C7 C6 H6 130.7(13) . . ?
C5 C6 H6 110.0(13) . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 118.9(18) . . ?
C6 C7 H7 119.7(18) . . ?
C7 C8 C9 120.4(4) . . ?
C7 C8 H8 126(2) . . ?
C9 C8 H8 114(2) . . ?
C8 C9 C4 118.6(4) . . ?
C8 C9 H9 115(4) . . ?
C4 C9 H9 126(4) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 Cl3 121.0(7) . . ?
C15 C10 Cl3 119.0(7) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 Cl4 117.0(8) . . ?
C12 C11 Cl4 123.0(8) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H93 120.0 . . ?
C11 C12 H93 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H94 120.0 . . ?
C14 C13 H94 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H95 120.0 . . ?
C13 C14 H95 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H96 120.0 . . ?
C10 C15 H96 120.0 . . ?
C1 N1 C29 120.22(15) . . ?
C1 N1 H1 110.0(14) . . ?
C29 N1 H1 112.3(14) . . ?
C31 C16 C83 109.14(17) . . ?
C31 C16 C17 109.48(15) . . ?
C83 C16 C17 109.55(15) . . ?
C31 C16 C1 109.91(15) . . ?
C83 C16 C1 113.04(15) . . ?
C17 C16 C1 105.65(16) . . ?
C78 N2 C82 117.61(19) . . ?
O1 C17 C18 118.96(17) . . ?
O1 C17 C16 122.74(17) . . ?
C18 C17 C16 118.20(17) . . ?
C19 C18 C33 118.95(18) . . ?
C19 C18 C17 124.11(18) . . ?
C33 C18 C17 116.56(17) . . ?
C18 C19 C36 119.56(18) . . ?
C18 C19 C20 128.28(18) . . ?
C36 C19 C20 106.00(17) . . ?
O2 C20 C19 128.36(19) . . ?
O2 C20 C21 127.46(19) . . ?
C19 C20 C21 104.17(16) . . ?
C22 C21 C37 118.87(19) . . ?
C22 C21 C20 131.66(18) . . ?
C37 C21 C20 104.94(17) . . ?
C21 C22 C40 116.89(19) . . ?
C21 C22 C23 129.09(18) . . ?
C40 C22 C23 106.11(17) . . ?
C24 C23 C42 116.75(18) . . ?
C24 C23 C22 130.96(19) . . ?
C42 C23 C22 105.48(17) . . ?
C23 C24 C45 118.24(19) . . ?
C23 C24 C25 138.07(19) . . ?
C45 C24 C25 102.81(17) . . ?
O3 C25 C24 128.88(19) . . ?
O3 C25 C26 122.46(19) . . ?
C24 C25 C26 107.56(17) . . ?
O5 C26 O4 114.67(16) . . ?
O5 C26 C27 111.01(15) . . ?
O4 C26 C27 111.96(16) . . ?
O5 C26 C25 112.08(16) . . ?
O4 C26 C25 103.15(15) . . ?
C27 C26 C25 103.13(16) . . ?
C28 C27 C45 119.21(19) . . ?
C28 C27 C26 129.18(18) . . ?
C45 C27 C26 107.08(17) . . ?
C27 C28 C47 119.48(18) . . ?
C27 C28 C29 122.06(18) . . ?
C47 C28 C29 116.15(17) . . ?
N1 C29 C30 110.56(15) . . ?
N1 C29 C78 106.75(15) . . ?
C30 C29 C78 111.39(16) . . ?
N1 C29 C28 115.63(17) . . ?
C30 C29 C28 102.30(15) . . ?
C78 C29 C28 110.27(16) . . ?
C31 C30 C49 121.97(17) . . ?
C31 C30 C29 122.33(18) . . ?
C49 C30 C29 114.67(16) . . ?
C30 C31 C32 118.84(18) . . ?
C30 C31 C16 123.51(17) . . ?
C32 C31 C16 117.47(16) . . ?
C51 C32 C33 117.89(17) . . ?
C51 C32 C31 117.95(17) . . ?
C33 C32 C31 118.56(17) . . ?
C34 C33 C18 118.65(18) . . ?
C34 C33 C32 119.11(18) . . ?
C18 C33 C32 115.77(17) . . ?
C33 C34 C35 120.12(18) . . ?
C33 C34 C53 122.28(18) . . ?
C35 C34 C53 107.34(17) . . ?
C36 C35 C34 118.05(18) . . ?
C36 C35 C55 120.32(19) . . ?
C34 C35 C55 108.92(17) . . ?
C35 C36 C19 121.72(19) . . ?
C35 C36 C37 120.78(19) . . ?
C19 C36 C37 110.75(17) . . ?
C38 C37 C36 119.07(19) . . ?
C38 C37 C21 123.70(19) . . ?
C36 C37 C21 108.25(17) . . ?
C37 C38 C39 118.08(19) . . ?
C37 C38 C56 120.68(19) . . ?
C39 C38 C56 108.66(19) . . ?
C40 C39 C38 119.12(19) . . ?
C40 C39 C71 120.87(19) . . ?
C38 C39 C71 107.90(19) . . ?
C39 C40 C41 118.1(2) . . ?
C39 C40 C22 123.01(19) . . ?
C41 C40 C22 109.75(18) . . ?
C69 C41 C40 121.64(19) . . ?
C69 C41 C42 120.75(19) . . ?
C40 C41 C42 107.62(19) . . ?
C43 C42 C41 118.7(2) . . ?
C43 C42 C23 122.82(18) . . ?
C41 C42 C23 110.84(18) . . ?
C42 C43 C44 118.19(19) . . ?
C42 C43 C67 120.76(19) . . ?
C44 C43 C67 107.84(19) . . ?
C45 C44 C43 119.02(19) . . ?
C45 C44 C46 119.72(18) . . ?
C43 C44 C46 109.59(18) . . ?
C44 C45 C24 122.81(18) . . ?
C44 C45 C27 119.80(19) . . ?
C24 C45 C27 111.72(18) . . ?
C47 C46 C44 119.01(19) . . ?
C47 C46 C66 123.16(19) . . ?
C44 C46 C66 106.60(18) . . ?
C46 C47 C28 118.50(19) . . ?
C46 C47 C48 117.72(18) . . ?
C28 C47 C48 118.59(17) . . ?
C64 C48 C49 117.96(18) . . ?
C64 C48 C47 118.35(18) . . ?
C49 C48 C47 116.31(18) . . ?
C50 C49 C30 116.77(17) . . ?
C50 C49 C48 119.40(18) . . ?
C30 C49 C48 119.89(18) . . ?
C49 C50 C62 121.96(18) . . ?
C49 C50 C51 119.53(18) . . ?
C62 C50 C51 108.32(17) . . ?
C32 C51 C50 120.24(17) . . ?
C32 C51 C52 122.50(18) . . ?
C50 C51 C52 107.19(17) . . ?
C53 C52 C61 119.76(18) . . ?
C53 C52 C51 119.41(18) . . ?
C61 C52 C51 108.84(17) . . ?
C52 C53 C34 118.66(17) . . ?
C52 C53 C54 120.18(19) . . ?
C34 C53 C54 108.85(18) . . ?
C59 C54 C53 120.23(19) . . ?
C59 C54 C55 119.70(19) . . ?
C53 C54 C55 107.48(18) . . ?
C56 C55 C35 119.36(19) . . ?
C56 C55 C54 120.28(19) . . ?
C35 C55 C54 107.40(17) . . ?
C55 C56 C57 120.3(2) . . ?
C55 C56 C38 119.73(19) . . ?
C57 C56 C38 107.39(18) . . ?
C58 C57 C56 119.81(19) . . ?
C58 C57 C71 120.02(19) . . ?
C56 C57 C71 108.06(19) . . ?
C57 C58 C73 119.98(19) . . ?
C57 C58 C59 119.8(2) . . ?
C73 C58 C59 107.76(19) . . ?
C54 C59 C60 119.49(18) . . ?
C54 C59 C58 120.1(2) . . ?
C60 C59 C58 107.82(18) . . ?
C61 C60 C74 119.94(19) . . ?
C61 C60 C59 120.02(19) . . ?
C74 C60 C59 108.06(19) . . ?
C60 C61 C52 120.31(19) . . ?
C60 C61 C62 119.89(19) . . ?
C52 C61 C62 107.14(17) . . ?
C63 C62 C50 119.33(18) . . ?
C63 C62 C61 120.49(19) . . ?
C50 C62 C61 108.50(17) . . ?
C62 C63 C75 119.75(19) . . ?
C62 C63 C64 119.82(18) . . ?
C75 C63 C64 108.68(19) . . ?
C48 C64 C65 121.94(19) . . ?
C48 C64 C63 121.50(18) . . ?
C65 C64 C63 106.64(18) . . ?
C66 C65 C76 120.0(2) . . ?
C66 C65 C64 119.23(19) . . ?
C76 C65 C64 108.95(18) . . ?
C65 C66 C46 119.16(19) . . ?
C65 C66 C67 119.98(19) . . ?
C46 C66 C67 108.64(18) . . ?
C68 C67 C43 119.82(19) . . ?
C68 C67 C66 120.0(2) . . ?
C43 C67 C66 106.81(18) . . ?
C67 C68 C77 120.0(2) . . ?
C67 C68 C69 119.7(2) . . ?
C77 C68 C69 108.47(19) . . ?
C41 C69 C68 119.84(19) . . ?
C41 C69 C70 119.56(19) . . ?
C68 C69 C70 107.5(2) . . ?
C71 C70 C72 120.3(2) . . ?
C71 C70 C69 119.3(2) . . ?
C72 C70 C69 108.38(19) . . ?
C70 C71 C39 120.29(19) . . ?
C70 C71 C57 119.9(2) . . ?
C39 C71 C57 107.95(19) . . ?
C73 C72 C70 120.11(19) . . ?
C73 C72 C77 120.1(2) . . ?
C70 C72 C77 107.64(19) . . ?
C72 C73 C74 119.78(19) . . ?
C72 C73 C58 119.7(2) . . ?
C74 C73 C58 108.23(19) . . ?
C75 C74 C73 120.2(2) . . ?
C75 C74 C60 119.77(19) . . ?
C73 C74 C60 108.10(18) . . ?
C74 C75 C76 120.0(2) . . ?
C74 C75 C63 120.12(19) . . ?
C76 C75 C63 107.99(18) . . ?
C77 C76 C75 120.13(19) . . ?
C77 C76 C65 120.0(2) . . ?
C75 C76 C65 107.56(18) . . ?
C76 C77 C68 119.84(19) . . ?
C76 C77 C72 119.8(2) . . ?
C68 C77 C72 107.96(19) . . ?
N2 C78 C79 122.27(18) . . ?
N2 C78 C29 115.87(18) . . ?
C79 C78 C29 121.82(17) . . ?
C78 C79 C80 118.8(2) . . ?
C78 C79 H4 120.7(15) . . ?
C80 C79 H4 120.5(15) . . ?
C81 C80 C79 119.3(2) . . ?
C81 C80 H80 120.0(16) . . ?
C79 C80 H80 120.7(16) . . ?
C82 C81 C80 118.0(2) . . ?
C82 C81 H81 121.0(15) . . ?
C80 C81 H81 120.8(15) . . ?
N2 C82 C81 123.9(2) . . ?
N2 C82 H82 113.2(15) . . ?
C81 C82 H82 122.8(15) . . ?
C84 C83 C88 118.07(19) . . ?
C84 C83 C16 120.51(18) . . ?
C88 C83 C16 121.41(19) . . ?
C85 C84 C83 121.1(2) . . ?
C85 C84 H84 118.4(12) . . ?
C83 C84 H84 120.6(12) . . ?
C86 C85 C84 120.0(2) . . ?
C86 C85 H85 122.7(13) . . ?
C84 C85 H85 117.3(14) . . ?
C87 C86 C85 119.5(2) . . ?
C87 C86 H86 118.3(16) . . ?
C85 C86 H86 122.2(16) . . ?
C86 C87 C88 120.8(2) . . ?
C86 C87 H87 120.5(14) . . ?
C88 C87 H87 118.5(15) . . ?
C87 C88 C83 120.5(2) . . ?
C87 C88 H88 116.9(12) . . ?
C83 C88 H88 122.5(12) . . ?
C90 C89 C3 118.28(19) . . ?
C90 C89 C1 120.15(19) . . ?
C3 C89 C1 121.56(18) . . ?
C89 C90 C91 121.2(2) . . ?
C89 C90 H90 118.8(14) . . ?
C91 C90 H90 120.0(14) . . ?
C92 C91 C90 119.8(2) . . ?
C92 C91 H91 121.5(13) . . ?
C90 C91 H91 118.8(13) . . ?
C91 C92 C2 119.7(2) . . ?
C91 C92 H92 118.5(14) . . ?
C2 C92 H92 121.8(14) . . ?
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
O1 C17 1.213(2) . ?
O2 C20 1.205(2) . ?
O3 C25 1.208(3) . ?
O4 C26 1.423(2) . ?
O4 C1 1.468(2) . ?
O5 C26 1.392(2) . ?
O5 H5 0.87(3) . ?
O6 H6B 0.95(2) . ?
O6 H6A 0.94(2) . ?
Cl1 C4 1.728(3) . ?
Cl2 C5 1.733(4) . ?
Cl3 C10 1.742(10) . ?
Cl4 C11 1.720(10) . ?
C1 N1 1.430(3) . ?
C1 C89 1.529(3) . ?
C1 C16 1.592(3) . ?
C2 C92 1.381(3) . ?
C2 C3 1.388(3) . ?
C2 H2 1.00(3) . ?
C3 C89 1.399(3) . ?
C3 H3 0.96(2) . ?
C4 C5 1.388(5) . ?
C4 C9 1.408(5) . ?
C5 C6 1.385(5) . ?
C6 C7 1.385(4) . ?
C6 H6 1.16(3) . ?
C7 C8 1.372(5) . ?
C7 H7 1.05(3) . ?
C8 C9 1.385(5) . ?
C8 H8 0.94(4) . ?
C9 H9 0.85(5) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 H93 0.9500 . ?
C13 C14 1.3900 . ?
C13 H94 0.9500 . ?
C14 C15 1.3900 . ?
C14 H95 0.9500 . ?
C15 H96 0.9500 . ?
N1 C29 1.459(3) . ?
N1 H1 0.95(2) . ?
C16 C31 1.533(3) . ?
C16 C83 1.549(3) . ?
C16 C17 1.562(3) . ?
N2 C78 1.338(3) . ?
N2 C82 1.343(3) . ?
C17 C18 1.487(3) . ?
C18 C19 1.386(3) . ?
C18 C33 1.444(3) . ?
C19 C36 1.423(3) . ?
C19 C20 1.519(3) . ?
C20 C21 1.534(3) . ?
C21 C22 1.393(3) . ?
C21 C37 1.451(3) . ?
C22 C40 1.468(3) . ?
C22 C23 1.525(3) . ?
C23 C24 1.400(3) . ?
C23 C42 1.451(3) . ?
C24 C45 1.439(3) . ?
C24 C25 1.500(3) . ?
C25 C26 1.570(3) . ?
C26 C27 1.508(3) . ?
C27 C28 1.377(3) . ?
C27 C45 1.441(3) . ?
C28 C47 1.458(3) . ?
C28 C29 1.538(3) . ?
C29 C30 1.518(3) . ?
C29 C78 1.536(3) . ?
C30 C31 1.367(3) . ?
C30 C49 1.450(3) . ?
C31 C32 1.457(3) . ?
C32 C51 1.395(3) . ?
C32 C33 1.454(3) . ?
C33 C34 1.408(3) . ?
C34 C35 1.439(3) . ?
C34 C53 1.439(3) . ?
C35 C36 1.378(3) . ?
C35 C55 1.448(3) . ?
C36 C37 1.445(3) . ?
C37 C38 1.382(3) . ?
C38 C39 1.430(3) . ?
C38 C56 1.453(3) . ?
C39 C40 1.400(3) . ?
C39 C71 1.447(3) . ?
C40 C41 1.437(3) . ?
C41 C69 1.396(3) . ?
C41 C42 1.440(3) . ?
C42 C43 1.398(3) . ?
C43 C44 1.423(3) . ?
C43 C67 1.447(3) . ?
C44 C45 1.376(3) . ?
C44 C46 1.436(3) . ?
C46 C47 1.400(3) . ?
C46 C66 1.443(3) . ?
C47 C48 1.467(3) . ?
C48 C64 1.413(3) . ?
C48 C49 1.461(3) . ?
C49 C50 1.397(3) . ?
C50 C62 1.441(3) . ?
C50 C51 1.446(3) . ?
C51 C52 1.452(3) . ?
C52 C53 1.389(3) . ?
C52 C61 1.445(3) . ?
C53 C54 1.448(3) . ?
C54 C59 1.392(3) . ?
C54 C55 1.450(3) . ?
C55 C56 1.392(3) . ?
C56 C57 1.442(3) . ?
C57 C58 1.401(3) . ?
C57 C71 1.449(3) . ?
C58 C73 1.450(3) . ?
C58 C59 1.456(3) . ?
C59 C60 1.453(3) . ?
C60 C61 1.392(3) . ?
C60 C74 1.448(3) . ?
C61 C62 1.450(3) . ?
C62 C63 1.381(3) . ?
C63 C75 1.450(3) . ?
C63 C64 1.453(3) . ?
C64 C65 1.452(3) . ?
C65 C66 1.380(3) . ?
C65 C76 1.450(3) . ?
C66 C67 1.456(3) . ?
C67 C68 1.388(3) . ?
C68 C77 1.444(3) . ?
C68 C69 1.451(3) . ?
C69 C70 1.452(3) . ?
C70 C71 1.389(3) . ?
C70 C72 1.450(3) . ?
C72 C73 1.397(3) . ?
C72 C77 1.456(3) . ?
C73 C74 1.447(3) . ?
C74 C75 1.398(3) . ?
C75 C76 1.445(3) . ?
C76 C77 1.395(3) . ?
C78 C79 1.379(3) . ?
C79 C80 1.390(3) . ?
C79 H4 1.01(3) . ?
C80 C81 1.373(3) . ?
C80 H80 1.02(3) . ?
C81 C82 1.370(3) . ?
C81 H81 1.03(3) . ?
C82 H82 1.02(3) . ?
C83 C84 1.398(3) . ?
C83 C88 1.398(3) . ?
C84 C85 1.394(3) . ?
C84 H84 0.98(2) . ?
C85 C86 1.385(3) . ?
C85 H85 1.01(3) . ?
C86 C87 1.382(4) . ?
C86 H86 0.91(3) . ?
C87 C88 1.389(3) . ?
C87 H87 0.98(3) . ?
C88 H88 0.99(2) . ?
C89 C90 1.391(3) . ?
C90 C91 1.393(3) . ?
C90 H90 0.99(3) . ?
C91 C92 1.380(4) . ?
C91 H91 0.97(2) . ?
C92 H92 1.03(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 N2 0.87(3) 2.15(3) 2.877(3) 140(2) 3_667 yes
C79 H4 O3 1.01(3) 2.39(3) 3.146(3) 131(2) 1_455 yes
N1 H1 O5 0.95(2) 2.45(2) 2.950(3) 112.8(17) . yes
N1 H1 O5 0.95(2) 2.20(2) 3.096(3) 157(2) 3_667 yes
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
C26 O4 C1 N1 -34.4(2) . . . . ?
C26 O4 C1 C89 86.98(18) . . . . ?
C26 O4 C1 C16 -152.32(15) . . . . ?
C92 C2 C3 C89 0.6(3) . . . . ?
C9 C4 C5 C6 0.7(5) . . . . ?
Cl1 C4 C5 C6 -178.4(3) . . . . ?
C9 C4 C5 Cl2 -179.0(3) . . . . ?
Cl1 C4 C5 Cl2 2.0(5) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
Cl2 C5 C6 C7 178.9(3) . . . . ?
C5 C6 C7 C8 0.2(5) . . . . ?
C6 C7 C8 C9 0.3(5) . . . . ?
C7 C8 C9 C4 -0.3(5) . . . . ?
C5 C4 C9 C8 -0.1(5) . . . . ?
Cl1 C4 C9 C8 178.9(3) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
Cl3 C10 C11 C12 178.6(10) . . . . ?
C15 C10 C11 Cl4 -179.6(8) . . . . ?
Cl3 C10 C11 Cl4 -1.0(8) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
Cl4 C11 C12 C13 179.6(8) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
Cl3 C10 C15 C14 -178.7(10) . . . . ?
O4 C1 N1 C29 -54.5(2) . . . . ?
C89 C1 N1 C29 -175.68(16) . . . . ?
C16 C1 N1 C29 58.3(2) . . . . ?
N1 C1 C16 C31 -42.1(2) . . . . ?
O4 C1 C16 C31 78.97(17) . . . . ?
C89 C1 C16 C31 -164.74(16) . . . . ?
N1 C1 C16 C83 80.1(2) . . . . ?
O4 C1 C16 C83 -158.82(15) . . . . ?
C89 C1 C16 C83 -42.5(2) . . . . ?
N1 C1 C16 C17 -160.12(15) . . . . ?
O4 C1 C16 C17 -39.04(18) . . . . ?
C89 C1 C16 C17 77.24(19) . . . . ?
C31 C16 C17 O1 179.37(18) . . . . ?
C83 C16 C17 O1 59.7(2) . . . . ?
C1 C16 C17 O1 -62.3(2) . . . . ?
C31 C16 C17 C18 3.2(2) . . . . ?
C83 C16 C17 C18 -116.48(19) . . . . ?
C1 C16 C17 C18 121.46(18) . . . . ?
O1 C17 C18 C19 47.2(3) . . . . ?
C16 C17 C18 C19 -136.47(19) . . . . ?
O1 C17 C18 C33 -139.92(19) . . . . ?
C16 C17 C18 C33 36.4(2) . . . . ?
C33 C18 C19 C36 9.6(3) . . . . ?
C17 C18 C19 C36 -177.69(17) . . . . ?
C33 C18 C19 C20 -138.8(2) . . . . ?
C17 C18 C19 C20 33.9(3) . . . . ?
C18 C19 C20 O2 -50.0(3) . . . . ?
C36 C19 C20 O2 158.32(19) . . . . ?
C18 C19 C20 C21 131.0(2) . . . . ?
C36 C19 C20 C21 -20.71(19) . . . . ?
O2 C20 C21 C22 50.3(3) . . . . ?
C19 C20 C21 C22 -130.7(2) . . . . ?
O2 C20 C21 C37 -154.72(19) . . . . ?
C19 C20 C21 C37 24.32(19) . . . . ?
C37 C21 C22 C40 6.3(3) . . . . ?
C20 C21 C22 C40 158.5(2) . . . . ?
C37 C21 C22 C23 -138.1(2) . . . . ?
C20 C21 C22 C23 14.1(4) . . . . ?
C21 C22 C23 C24 -6.3(4) . . . . ?
C40 C22 C23 C24 -153.5(2) . . . . ?
C21 C22 C23 C42 142.9(2) . . . . ?
C40 C22 C23 C42 -4.4(2) . . . . ?
C42 C23 C24 C45 -16.2(3) . . . . ?
C22 C23 C24 C45 130.2(2) . . . . ?
C42 C23 C24 C25 176.8(2) . . . . ?
C22 C23 C24 C25 -36.8(4) . . . . ?
C23 C24 C25 O3 -47.7(4) . . . . ?
C45 C24 C25 O3 144.0(2) . . . . ?
C23 C24 C25 C26 144.2(2) . . . . ?
C45 C24 C25 C26 -24.03(19) . . . . ?
C1 O4 C26 O5 -47.1(2) . . . . ?
C1 O4 C26 C27 80.58(19) . . . . ?
C1 O4 C26 C25 -169.20(15) . . . . ?
O3 C25 C26 O5 -37.8(2) . . . . ?
C24 C25 C26 O5 131.17(17) . . . . ?
O3 C25 C26 O4 86.0(2) . . . . ?
C24 C25 C26 O4 -104.96(16) . . . . ?
O3 C25 C26 C27 -157.30(18) . . . . ?
C24 C25 C26 C27 11.71(19) . . . . ?
O5 C26 C27 C28 89.8(2) . . . . ?
O4 C26 C27 C28 -39.8(3) . . . . ?
C25 C26 C27 C28 -150.00(19) . . . . ?
O5 C26 C27 C45 -114.81(17) . . . . ?
O4 C26 C27 C45 115.63(17) . . . . ?
C25 C26 C27 C45 5.39(19) . . . . ?
C45 C27 C28 C47 3.4(3) . . . . ?
C26 C27 C28 C47 156.30(18) . . . . ?
C45 C27 C28 C29 -158.67(17) . . . . ?
C26 C27 C28 C29 -5.8(3) . . . . ?
C1 N1 C29 C30 -43.0(2) . . . . ?
C1 N1 C29 C78 -164.35(16) . . . . ?
C1 N1 C29 C28 72.6(2) . . . . ?
C27 C28 C29 N1 -14.7(2) . . . . ?
C47 C28 C29 N1 -177.41(15) . . . . ?
C27 C28 C29 C30 105.47(19) . . . . ?
C47 C28 C29 C30 -57.19(19) . . . . ?
C27 C28 C29 C78 -135.95(18) . . . . ?
C47 C28 C29 C78 61.4(2) . . . . ?
N1 C29 C30 C31 14.5(3) . . . . ?
C78 C29 C30 C31 133.02(19) . . . . ?
C28 C29 C30 C31 -109.2(2) . . . . ?
N1 C29 C30 C49 -176.91(16) . . . . ?
C78 C29 C30 C49 -58.4(2) . . . . ?
C28 C29 C30 C49 59.4(2) . . . . ?
C49 C30 C31 C32 0.8(3) . . . . ?
C29 C30 C31 C32 168.60(17) . . . . ?
C49 C30 C31 C16 -174.11(18) . . . . ?
C29 C30 C31 C16 -6.3(3) . . . . ?
C83 C16 C31 C30 -104.7(2) . . . . ?
C17 C16 C31 C30 135.38(19) . . . . ?
C1 C16 C31 C30 19.8(3) . . . . ?
C83 C16 C31 C32 80.3(2) . . . . ?
C17 C16 C31 C32 -39.6(2) . . . . ?
C1 C16 C31 C32 -155.23(16) . . . . ?
C30 C31 C32 C51 16.5(3) . . . . ?
C16 C31 C32 C51 -168.23(17) . . . . ?
C30 C31 C32 C33 -136.58(19) . . . . ?
C16 C31 C32 C33 38.7(2) . . . . ?
C19 C18 C33 C34 -18.4(3) . . . . ?
C17 C18 C33 C34 168.33(16) . . . . ?
C19 C18 C33 C32 133.19(19) . . . . ?
C17 C18 C33 C32 -40.1(2) . . . . ?
C51 C32 C33 C34 1.3(3) . . . . ?
C31 C32 C33 C34 154.46(18) . . . . ?
C51 C32 C33 C18 -150.09(18) . . . . ?
C31 C32 C33 C18 3.0(3) . . . . ?
C18 C33 C34 C35 11.8(3) . . . . ?
C32 C33 C34 C35 -138.82(19) . . . . ?
C18 C33 C34 C53 152.50(18) . . . . ?
C32 C33 C34 C53 1.9(3) . . . . ?
C33 C34 C35 C36 3.6(3) . . . . ?
C53 C34 C35 C36 -142.33(18) . . . . ?
C33 C34 C35 C55 145.49(17) . . . . ?
C53 C34 C35 C55 -0.4(2) . . . . ?
C34 C35 C36 C19 -12.8(3) . . . . ?
C55 C35 C36 C19 -150.34(18) . . . . ?
C34 C35 C36 C37 135.69(19) . . . . ?
C55 C35 C36 C37 -1.8(3) . . . . ?
C18 C19 C36 C35 6.3(3) . . . . ?
C20 C19 C36 C35 160.93(17) . . . . ?
C18 C19 C36 C37 -145.06(18) . . . . ?
C20 C19 C36 C37 9.6(2) . . . . ?
C35 C36 C37 C38 3.1(3) . . . . ?
C19 C36 C37 C38 154.72(17) . . . . ?
C35 C36 C37 C21 -145.34(18) . . . . ?
C19 C36 C37 C21 6.3(2) . . . . ?
C22 C21 C37 C38 -6.9(3) . . . . ?
C20 C21 C37 C38 -165.80(18) . . . . ?
C22 C21 C37 C36 139.66(19) . . . . ?
C20 C21 C37 C36 -19.2(2) . . . . ?
C36 C37 C38 C39 -140.02(19) . . . . ?
C21 C37 C38 C39 3.2(3) . . . . ?
C36 C37 C38 C56 -2.4(3) . . . . ?
C21 C37 C38 C56 140.8(2) . . . . ?
C37 C38 C39 C40 0.6(3) . . . . ?
C56 C38 C39 C40 -141.61(19) . . . . ?
C37 C38 C39 C71 143.50(19) . . . . ?
C56 C38 C39 C71 1.3(2) . . . . ?
C38 C39 C40 C41 142.6(2) . . . . ?
C71 C39 C40 C41 4.7(3) . . . . ?
C38 C39 C40 C22 -0.9(3) . . . . ?
C71 C39 C40 C22 -138.9(2) . . . . ?
C21 C22 C40 C39 -2.7(3) . . . . ?
C23 C22 C40 C39 149.2(2) . . . . ?
C21 C22 C40 C41 -148.85(19) . . . . ?
C23 C22 C40 C41 3.1(2) . . . . ?
C39 C40 C41 C69 -2.9(3) . . . . ?
C22 C40 C41 C69 145.1(2) . . . . ?
C39 C40 C41 C42 -148.56(19) . . . . ?
C22 C40 C41 C42 -0.5(2) . . . . ?
C69 C41 C42 C43 2.0(3) . . . . ?
C40 C41 C42 C43 148.00(19) . . . . ?
C69 C41 C42 C23 -148.44(19) . . . . ?
C40 C41 C42 C23 -2.4(2) . . . . ?
C24 C23 C42 C43 9.6(3) . . . . ?
C22 C23 C42 C43 -144.8(2) . . . . ?
C24 C23 C42 C41 158.55(18) . . . . ?
C22 C23 C42 C41 4.2(2) . . . . ?
C41 C42 C43 C44 -143.3(2) . . . . ?
C23 C42 C43 C44 3.4(3) . . . . ?
C41 C42 C43 C67 -7.0(3) . . . . ?
C23 C42 C43 C67 139.7(2) . . . . ?
C42 C43 C44 C45 -9.2(3) . . . . ?
C67 C43 C44 C45 -150.68(18) . . . . ?
C42 C43 C44 C46 133.84(19) . . . . ?
C67 C43 C44 C46 -7.6(2) . . . . ?
C43 C44 C45 C24 2.2(3) . . . . ?
C46 C44 C45 C24 -137.1(2) . . . . ?
C43 C44 C45 C27 153.43(18) . . . . ?
C46 C44 C45 C27 14.1(3) . . . . ?
C23 C24 C45 C44 11.1(3) . . . . ?
C25 C24 C45 C44 -177.80(18) . . . . ?
C23 C24 C45 C27 -142.22(18) . . . . ?
C25 C24 C45 C27 28.9(2) . . . . ?
C28 C27 C45 C44 -18.0(3) . . . . ?
C26 C27 C45 C44 -176.32(16) . . . . ?
C28 C27 C45 C24 136.17(18) . . . . ?
C26 C27 C45 C24 -22.1(2) . . . . ?
C45 C44 C46 C47 4.3(3) . . . . ?
C43 C44 C46 C47 -138.45(18) . . . . ?
C45 C44 C46 C66 149.21(18) . . . . ?
C43 C44 C46 C66 6.4(2) . . . . ?
C44 C46 C47 C28 -18.6(3) . . . . ?
C66 C46 C47 C28 -157.40(18) . . . . ?
C44 C46 C47 C48 135.62(19) . . . . ?
C66 C46 C47 C48 -3.2(3) . . . . ?
C27 C28 C47 C46 14.7(3) . . . . ?
C29 C28 C47 C46 177.84(16) . . . . ?
C27 C28 C47 C48 -139.28(18) . . . . ?
C29 C28 C47 C48 23.9(2) . . . . ?
C46 C47 C48 C64 7.3(3) . . . . ?
C28 C47 C48 C64 161.50(17) . . . . ?
C46 C47 C48 C49 -142.13(18) . . . . ?
C28 C47 C48 C49 12.0(2) . . . . ?
C31 C30 C49 C50 -18.3(3) . . . . ?
C29 C30 C49 C50 173.07(17) . . . . ?
C31 C30 C49 C48 139.26(19) . . . . ?
C29 C30 C49 C48 -29.4(2) . . . . ?
C64 C48 C49 C50 -2.1(3) . . . . ?
C47 C48 C49 C50 147.47(18) . . . . ?
C64 C48 C49 C30 -159.05(18) . . . . ?
C47 C48 C49 C30 -9.5(3) . . . . ?
C30 C49 C50 C62 159.46(18) . . . . ?
C48 C49 C50 C62 1.8(3) . . . . ?
C30 C49 C50 C51 18.3(3) . . . . ?
C48 C49 C50 C51 -139.39(19) . . . . ?
C33 C32 C51 C50 136.97(19) . . . . ?
C31 C32 C51 C50 -16.3(3) . . . . ?
C33 C32 C51 C52 -4.0(3) . . . . ?
C31 C32 C51 C52 -157.30(18) . . . . ?
C49 C50 C51 C32 -1.3(3) . . . . ?
C62 C50 C51 C32 -147.28(18) . . . . ?
C49 C50 C51 C52 144.89(18) . . . . ?
C62 C50 C51 C52 -1.1(2) . . . . ?
C32 C51 C52 C53 3.5(3) . . . . ?
C50 C51 C52 C53 -141.84(19) . . . . ?
C32 C51 C52 C61 146.06(19) . . . . ?
C50 C51 C52 C61 0.8(2) . . . . ?
C61 C52 C53 C34 -138.67(19) . . . . ?
C51 C52 C53 C34 -0.1(3) . . . . ?
C61 C52 C53 C54 -0.6(3) . . . . ?
C51 C52 C53 C54 137.9(2) . . . . ?
C33 C34 C53 C52 -2.5(3) . . . . ?
C35 C34 C53 C52 142.50(18) . . . . ?
C33 C34 C53 C54 -144.86(18) . . . . ?
C35 C34 C53 C54 0.1(2) . . . . ?
C52 C53 C54 C59 0.2(3) . . . . ?
C34 C53 C54 C59 141.88(19) . . . . ?
C52 C53 C54 C55 -141.52(18) . . . . ?
C34 C53 C54 C55 0.2(2) . . . . ?
C36 C35 C55 C56 -0.1(3) . . . . ?
C34 C35 C55 C56 -140.99(18) . . . . ?
C36 C35 C55 C54 141.43(18) . . . . ?
C34 C35 C55 C54 0.5(2) . . . . ?
C59 C54 C55 C56 -1.3(3) . . . . ?
C53 C54 C55 C56 140.65(18) . . . . ?
C59 C54 C55 C35 -142.36(18) . . . . ?
C53 C54 C55 C35 -0.4(2) . . . . ?
C35 C55 C56 C57 137.76(19) . . . . ?
C54 C55 C56 C57 1.2(3) . . . . ?
C35 C55 C56 C38 0.7(3) . . . . ?
C54 C55 C56 C38 -135.9(2) . . . . ?
C37 C38 C56 C55 0.6(3) . . . . ?
C39 C38 C56 C55 141.69(19) . . . . ?
C37 C38 C56 C57 -141.36(19) . . . . ?
C39 C38 C56 C57 -0.3(2) . . . . ?
C55 C56 C57 C58 0.0(3) . . . . ?
C38 C56 C57 C58 141.68(19) . . . . ?
C55 C56 C57 C71 -142.53(19) . . . . ?
C38 C56 C57 C71 -0.8(2) . . . . ?
C56 C57 C58 C73 -138.5(2) . . . . ?
C71 C57 C58 C73 -0.5(3) . . . . ?
C56 C57 C58 C59 -1.1(3) . . . . ?
C71 C57 C58 C59 137.0(2) . . . . ?
C53 C54 C59 C60 0.3(3) . . . . ?
C55 C54 C59 C60 137.38(19) . . . . ?
C53 C54 C59 C58 -136.9(2) . . . . ?
C55 C54 C59 C58 0.2(3) . . . . ?
C57 C58 C59 C54 1.0(3) . . . . ?
C73 C58 C59 C54 143.06(19) . . . . ?
C57 C58 C59 C60 -140.60(18) . . . . ?
C73 C58 C59 C60 1.4(2) . . . . ?
C54 C59 C60 C61 -0.3(3) . . . . ?
C58 C59 C60 C61 141.6(2) . . . . ?
C54 C59 C60 C74 -142.94(19) . . . . ?
C58 C59 C60 C74 -1.1(2) . . . . ?
C74 C60 C61 C52 138.1(2) . . . . ?
C59 C60 C61 C52 -0.1(3) . . . . ?
C74 C60 C61 C62 1.2(3) . . . . ?
C59 C60 C61 C62 -137.0(2) . . . . ?
C53 C52 C61 C60 0.6(3) . . . . ?
C51 C52 C61 C60 -141.86(19) . . . . ?
C53 C52 C61 C62 142.26(19) . . . . ?
C51 C52 C61 C62 -0.2(2) . . . . ?
C49 C50 C62 C63 -0.7(3) . . . . ?
C51 C50 C62 C63 144.25(19) . . . . ?
C49 C50 C62 C61 -143.99(19) . . . . ?
C51 C50 C62 C61 0.9(2) . . . . ?
C60 C61 C62 C63 -1.4(3) . . . . ?
C52 C61 C62 C63 -143.26(19) . . . . ?
C60 C61 C62 C50 141.4(2) . . . . ?
C52 C61 C62 C50 -0.5(2) . . . . ?
C50 C62 C63 C75 -138.9(2) . . . . ?
C61 C62 C63 C75 -0.1(3) . . . . ?
C50 C62 C63 C64 -0.1(3) . . . . ?
C61 C62 C63 C64 138.8(2) . . . . ?
C49 C48 C64 C65 142.44(19) . . . . ?
C47 C48 C64 C65 -6.5(3) . . . . ?
C49 C48 C64 C63 1.4(3) . . . . ?
C47 C48 C64 C63 -147.59(19) . . . . ?
C62 C63 C64 C48 -0.3(3) . . . . ?
C75 C63 C64 C48 142.62(19) . . . . ?
C62 C63 C64 C65 -146.47(19) . . . . ?
C75 C63 C64 C65 -3.6(2) . . . . ?
C48 C64 C65 C66 1.2(3) . . . . ?
C63 C64 C65 C66 147.22(18) . . . . ?
C48 C64 C65 C76 -141.75(19) . . . . ?
C63 C64 C65 C76 4.3(2) . . . . ?
C76 C65 C66 C46 142.00(19) . . . . ?
C64 C65 C66 C46 3.1(3) . . . . ?
C76 C65 C66 C67 3.9(3) . . . . ?
C64 C65 C66 C67 -135.0(2) . . . . ?
C47 C46 C66 C65 -2.1(3) . . . . ?
C44 C46 C66 C65 -145.18(18) . . . . ?
C47 C46 C66 C67 140.28(19) . . . . ?
C44 C46 C66 C67 -2.8(2) . . . . ?
C42 C43 C67 C68 6.1(3) . . . . ?
C44 C43 C67 C68 146.42(19) . . . . ?
C42 C43 C67 C66 -134.6(2) . . . . ?
C44 C43 C67 C66 5.7(2) . . . . ?
C65 C66 C67 C68 -0.4(3) . . . . ?
C46 C66 C67 C68 -142.43(19) . . . . ?
C65 C66 C67 C43 140.27(19) . . . . ?
C46 C66 C67 C43 -1.8(2) . . . . ?
C43 C67 C68 C77 -138.9(2) . . . . ?
C66 C67 C68 C77 -3.3(3) . . . . ?
C43 C67 C68 C69 -0.2(3) . . . . ?
C66 C67 C68 C69 135.4(2) . . . . ?
C40 C41 C69 C68 -137.5(2) . . . . ?
C42 C41 C69 C68 3.8(3) . . . . ?
C40 C41 C69 C70 -1.1(3) . . . . ?
C42 C41 C69 C70 140.1(2) . . . . ?
C67 C68 C69 C41 -4.7(3) . . . . ?
C77 C68 C69 C41 138.26(19) . . . . ?
C67 C68 C69 C70 -145.64(19) . . . . ?
C77 C68 C69 C70 -2.7(2) . . . . ?
C41 C69 C70 C71 3.4(3) . . . . ?
C68 C69 C70 C71 144.54(19) . . . . ?
C41 C69 C70 C72 -139.3(2) . . . . ?
C68 C69 C70 C72 1.8(2) . . . . ?
C72 C70 C71 C39 136.6(2) . . . . ?
C69 C70 C71 C39 -1.7(3) . . . . ?
C72 C70 C71 C57 -1.8(3) . . . . ?
C69 C70 C71 C57 -140.1(2) . . . . ?
C40 C39 C71 C70 -2.4(3) . . . . ?
C38 C39 C71 C70 -144.50(19) . . . . ?
C40 C39 C71 C57 140.3(2) . . . . ?
C38 C39 C71 C57 -1.8(2) . . . . ?
C58 C57 C71 C70 2.1(3) . . . . ?
C56 C57 C71 C70 144.51(19) . . . . ?
C58 C57 C71 C39 -140.81(19) . . . . ?
C56 C57 C71 C39 1.6(2) . . . . ?
C71 C70 C72 C73 -0.2(3) . . . . ?
C69 C70 C72 C73 142.15(19) . . . . ?
C71 C70 C72 C77 -142.55(19) . . . . ?
C69 C70 C72 C77 -0.2(2) . . . . ?
C70 C72 C73 C74 -136.0(2) . . . . ?
C77 C72 C73 C74 1.8(3) . . . . ?
C70 C72 C73 C58 1.8(3) . . . . ?
C77 C72 C73 C58 139.6(2) . . . . ?
C57 C58 C73 C72 -1.5(3) . . . . ?
C59 C58 C73 C72 -143.42(19) . . . . ?
C57 C58 C73 C74 140.68(19) . . . . ?
C59 C58 C73 C74 -1.3(2) . . . . ?
C72 C73 C74 C75 0.1(3) . . . . ?
C58 C73 C74 C75 -141.96(19) . . . . ?
C72 C73 C74 C60 142.73(19) . . . . ?
C58 C73 C74 C60 0.6(2) . . . . ?
C61 C60 C74 C75 0.4(3) . . . . ?
C59 C60 C74 C75 143.0(2) . . . . ?
C61 C60 C74 C73 -142.4(2) . . . . ?
C59 C60 C74 C73 0.3(2) . . . . ?
C73 C74 C75 C76 -1.9(3) . . . . ?
C60 C74 C75 C76 -140.2(2) . . . . ?
C73 C74 C75 C63 136.5(2) . . . . ?
C60 C74 C75 C63 -1.8(3) . . . . ?
C62 C63 C75 C74 1.7(3) . . . . ?
C64 C63 C75 C74 -141.2(2) . . . . ?
C62 C63 C75 C76 144.49(19) . . . . ?
C64 C63 C75 C76 1.6(2) . . . . ?
C74 C75 C76 C77 1.8(3) . . . . ?
C63 C75 C76 C77 -141.07(19) . . . . ?
C74 C75 C76 C65 143.93(19) . . . . ?
C63 C75 C76 C65 1.1(2) . . . . ?
C66 C65 C76 C77 -3.7(3) . . . . ?
C64 C65 C76 C77 138.88(19) . . . . ?
C66 C65 C76 C75 -145.96(19) . . . . ?
C64 C65 C76 C75 -3.3(2) . . . . ?
C75 C76 C77 C68 137.6(2) . . . . ?
C65 C76 C77 C68 0.1(3) . . . . ?
C75 C76 C77 C72 0.1(3) . . . . ?
C65 C76 C77 C72 -137.4(2) . . . . ?
C67 C68 C77 C76 3.4(3) . . . . ?
C69 C68 C77 C76 -139.35(19) . . . . ?
C67 C68 C77 C72 145.33(19) . . . . ?
C69 C68 C77 C72 2.6(2) . . . . ?
C73 C72 C77 C76 -1.9(3) . . . . ?
C70 C72 C77 C76 140.5(2) . . . . ?
C73 C72 C77 C68 -143.8(2) . . . . ?
C70 C72 C77 C68 -1.4(2) . . . . ?
C82 N2 C78 C79 2.3(3) . . . . ?
C82 N2 C78 C29 179.88(19) . . . . ?
N1 C29 C78 N2 -90.2(2) . . . . ?
C30 C29 C78 N2 148.99(18) . . . . ?
C28 C29 C78 N2 36.1(2) . . . . ?
N1 C29 C78 C79 87.4(2) . . . . ?
C30 C29 C78 C79 -33.4(3) . . . . ?
C28 C29 C78 C79 -146.2(2) . . . . ?
N2 C78 C79 C80 -1.4(3) . . . . ?
C29 C78 C79 C80 -178.9(2) . . . . ?
C78 C79 C80 C81 -1.2(4) . . . . ?
C79 C80 C81 C82 2.7(4) . . . . ?
C78 N2 C82 C81 -0.6(4) . . . . ?
C80 C81 C82 N2 -1.9(4) . . . . ?
C31 C16 C83 C84 14.9(2) . . . . ?
C17 C16 C83 C84 134.78(18) . . . . ?
C1 C16 C83 C84 -107.7(2) . . . . ?
C31 C16 C83 C88 -164.16(17) . . . . ?
C17 C16 C83 C88 -44.3(2) . . . . ?
C1 C16 C83 C88 73.2(2) . . . . ?
C88 C83 C84 C85 -0.4(3) . . . . ?
C16 C83 C84 C85 -179.48(17) . . . . ?
C83 C84 C85 C86 -0.1(3) . . . . ?
C84 C85 C86 C87 0.7(3) . . . . ?
C85 C86 C87 C88 -0.8(3) . . . . ?
C86 C87 C88 C83 0.4(3) . . . . ?
C84 C83 C88 C87 0.2(3) . . . . ?
C16 C83 C88 C87 179.34(17) . . . . ?
C2 C3 C89 C90 -0.7(3) . . . . ?
C2 C3 C89 C1 179.75(19) . . . . ?
N1 C1 C89 C90 -32.8(2) . . . . ?
O4 C1 C89 C90 -157.48(16) . . . . ?
C16 C1 C89 C90 90.5(2) . . . . ?
N1 C1 C89 C3 146.70(18) . . . . ?
O4 C1 C89 C3 22.0(2) . . . . ?
C16 C1 C89 C3 -90.0(2) . . . . ?
C3 C89 C90 C91 1.0(3) . . . . ?
C1 C89 C90 C91 -179.44(18) . . . . ?
C89 C90 C91 C92 -1.2(3) . . . . ?
C90 C91 C92 C2 0.9(3) . . . . ?
C3 C2 C92 C91 -0.6(3) . . . . ?
