#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:09:16 +0300 (Sun, 05 May 2024) $
#$Revision: 291541 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/28/7132887.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_7132887
loop_
_publ_author_name
'Solanke, Pooja R.'
'Kumar, Prakash'
'Mainkar, Prathama S.'
'Nayani, Kiranmai'
'Chandrasekhar, Srivari'
_publ_section_title
;
 Synthesis of cis-fused cyclopentenone-pyrrolidine scaffolds
 via sequential aza-Piancatelli and Conia-ene type reactions in one
 pot.
;
_journal_issue                   31
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4234
_journal_page_last               4237
_journal_paper_doi               10.1039/d4cc00104d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C26 H21 N O'
_chemical_formula_sum            'C26 H21 N O'
_chemical_formula_weight         363.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-01-08 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.477(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.577(4)
_cell_length_b                   16.525(7)
_cell_length_c                   29.330(12)
_cell_measurement_reflns_used    8066
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      54.3682
_cell_measurement_theta_min      2.458
_cell_volume                     4112(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39542
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.232
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.097
_refine_diff_density_rms         0.023
_refine_ls_abs_structure_details
;
 Flack x determined using 3971 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         14481
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0440
_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)+(0.0417P)²+0.1702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                10241
_reflns_number_total             14481
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00104d2.cif
_cod_data_source_block           bg84
_cod_depositor_comments
'Adding full bibliography for 7132886--7132887.cif.'
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7132887
_shelx_shelxl_version_number     2019/2
_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   0.982
_shelx_estimated_absorpt_t_max   0.984
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, 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
C1A C 0.3759(6) 0.5213(3) 0.40980(16) 0.0754(13) Uani 1 1 d . . . . .
H1A H 0.354527 0.558374 0.385832 0.090 Uiso 1 1 calc R U . . .
C2A C 0.4860(6) 0.5387(3) 0.44834(18) 0.0821(14) Uani 1 1 d . . . . .
H2A H 0.538404 0.588144 0.450026 0.099 Uiso 1 1 calc R U . . .
C3A C 0.5199(5) 0.4832(3) 0.48478(16) 0.0714(12) Uani 1 1 d . . . . .
H3A H 0.594956 0.495696 0.510007 0.086 Uiso 1 1 calc R U . . .
C4A C 0.4393(4) 0.4079(2) 0.48303(13) 0.0557(10) Uani 1 1 d . . . . .
C5A C 0.3285(5) 0.3911(2) 0.44373(13) 0.0597(10) Uani 1 1 d . . . . .
H5A H 0.274680 0.342050 0.441572 0.072 Uiso 1 1 calc R U . . .
C6A C 0.2987(5) 0.4474(3) 0.40800(15) 0.0693(12) Uani 1 1 d . . . . .
H6A H 0.225306 0.434943 0.382349 0.083 Uiso 1 1 calc R U . . .
C7A C 0.3858(5) 0.2746(2) 0.51949(12) 0.0553(10) Uani 1 1 d . . . . .
H7AA H 0.403223 0.241085 0.493580 0.066 Uiso 1 1 calc R U . . .
H7AB H 0.273634 0.284435 0.517836 0.066 Uiso 1 1 calc R U . . .
C8A C 0.4516(4) 0.2338(2) 0.56506(13) 0.0509(10) Uani 1 1 d . . . . .
C9A C 0.4279(4) 0.1575(2) 0.57900(13) 0.0545(10) Uani 1 1 d . . . . .
H9A H 0.481844 0.144688 0.607976 0.065 Uiso 1 1 calc R U . . .
C10A C 0.5574(5) 0.2946(2) 0.59541(14) 0.0540(10) Uani 1 1 d . . . . .
C11A C 0.5433(5) 0.3752(2) 0.56653(13) 0.0585(10) Uani 1 1 d . . . . .
H11A H 0.647208 0.399840 0.566421 0.070 Uiso 1 1 calc R U . . .
C12A C 0.4385(6) 0.4296(3) 0.59117(17) 0.0780(13) Uani 1 1 d . . . . .
H12A H 0.401533 0.479694 0.579937 0.094 Uiso 1 1 calc R U . . .
C13A C 0.4053(6) 0.3978(3) 0.63054(17) 0.0848(14) Uani 1 1 d . . . . .
H13A H 0.346763 0.423933 0.650443 0.102 Uiso 1 1 calc R U . . .
C14A C 0.4733(5) 0.3160(3) 0.63839(16) 0.0618(12) Uani 1 1 d . . . . .
C15A C 0.7305(5) 0.2692(2) 0.60978(14) 0.0585(11) Uani 1 1 d . . . . .
C16A C 0.8246(6) 0.3102(3) 0.64611(17) 0.0761(14) Uani 1 1 d . . . . .
H16A H 0.779290 0.349748 0.662538 0.091 Uiso 1 1 calc R U . . .
C17A C 0.9851(7) 0.2925(4) 0.6578(2) 0.1017(19) Uani 1 1 d . . . . .
H17A H 1.045163 0.320268 0.681775 0.122 Uiso 1 1 calc R U . . .
C18A C 1.0551(6) 0.2335(4) 0.6338(2) 0.106(2) Uani 1 1 d . . . . .
H18A H 1.161668 0.221551 0.641651 0.127 Uiso 1 1 calc R U . . .
C19A C 0.9655(6) 0.1930(4) 0.5983(2) 0.0978(17) Uani 1 1 d . . . . .
H19A H 1.012020 0.153376 0.582257 0.117 Uiso 1 1 calc R U . . .
C20A C 0.8046(5) 0.2105(3) 0.58584(18) 0.0780(14) Uani 1 1 d . . . . .
H20A H 0.746431 0.182919 0.561414 0.094 Uiso 1 1 calc R U . . .
C21A C 0.3311(4) 0.0905(2) 0.55628(12) 0.0509(9) Uani 1 1 d . . . . .
C22A C 0.2310(5) 0.0961(2) 0.51347(14) 0.0684(12) Uani 1 1 d . . . . .
H22A H 0.223816 0.145116 0.497701 0.082 Uiso 1 1 calc R U . . .
C23A C 0.1430(6) 0.0305(3) 0.49430(16) 0.0728(13) Uani 1 1 d . . . . .
H23A H 0.077247 0.036207 0.466298 0.087 Uiso 1 1 calc R U . . .
C24A C 0.1533(5) -0.0438(2) 0.51703(16) 0.0675(12) Uani 1 1 d . . . . .
H24A H 0.095667 -0.088020 0.504154 0.081 Uiso 1 1 calc R U . . .
C25A C 0.2503(5) -0.0512(2) 0.55900(16) 0.0698(12) Uani 1 1 d . . . . .
H25A H 0.257267 -0.100679 0.574316 0.084 Uiso 1 1 calc R U . . .
C26A C 0.3377(5) 0.0146(2) 0.57854(14) 0.0591(10) Uani 1 1 d . . . . .
H26A H 0.401496 0.008336 0.606831 0.071 Uiso 1 1 calc R U . . .
O1A O 0.4642(4) 0.2712(2) 0.67118(11) 0.0834(9) Uani 1 1 d . . . . .
N1A N 0.4722(4) 0.35135(18) 0.51920(11) 0.0602(9) Uani 1 1 d . . . . .
C1B C 0.7139(6) 0.2748(3) 0.94599(17) 0.0805(13) Uani 1 1 d . . . . .
H1B H 0.730121 0.311866 0.970080 0.097 Uiso 1 1 calc R U . . .
C2B C 0.6119(6) 0.2924(3) 0.90587(18) 0.0860(15) Uani 1 1 d . . . . .
H2B H 0.559350 0.341793 0.903232 0.103 Uiso 1 1 calc R U . . .
C3B C 0.5866(6) 0.2370(3) 0.86928(16) 0.0755(13) Uani 1 1 d . . . . .
H3B H 0.519020 0.250429 0.842581 0.091 Uiso 1 1 calc R U . . .
C4B C 0.6627(5) 0.1613(2) 0.87262(13) 0.0566(10) Uani 1 1 d . . . . .
C5B C 0.7667(5) 0.1441(2) 0.91357(13) 0.0642(11) Uani 1 1 d . . . . .
H5B H 0.819458 0.094836 0.916802 0.077 Uiso 1 1 calc R U . . .
C6B C 0.7906(5) 0.2013(3) 0.94932(15) 0.0708(12) Uani 1 1 d . . . . .
H6B H 0.859973 0.189241 0.975915 0.085 Uiso 1 1 calc R U . . .
C7B C 0.7195(5) 0.0262(2) 0.83794(13) 0.0578(10) Uani 1 1 d . . . . .
H7BA H 0.698019 -0.006511 0.863757 0.069 Uiso 1 1 calc R U . . .
H7BB H 0.832329 0.034997 0.840583 0.069 Uiso 1 1 calc R U . . .
C8B C 0.6572(4) -0.0144(2) 0.79259(13) 0.0510(10) Uani 1 1 d . . . . .
C9B C 0.6835(4) -0.0910(2) 0.77855(13) 0.0540(10) Uani 1 1 d . . . . .
H9B H 0.635906 -0.103010 0.748750 0.065 Uiso 1 1 calc R U . . .
C10B C 0.5518(4) 0.0459(2) 0.76111(13) 0.0521(10) Uani 1 1 d . . . . .
C11B C 0.5765(5) 0.1271(2) 0.78869(13) 0.0577(10) Uani 1 1 d . . . . .
H11B H 0.477082 0.156986 0.786761 0.069 Uiso 1 1 calc R U . . .
C12B C 0.6943(5) 0.1730(3) 0.76409(17) 0.0750(13) Uani 1 1 d . . . . .
H12B H 0.740970 0.221409 0.775065 0.090 Uiso 1 1 calc R U . . .
C13B C 0.7242(5) 0.1377(3) 0.72561(18) 0.0759(13) Uani 1 1 d . . . . .
H13B H 0.792908 0.157770 0.706584 0.091 Uiso 1 1 calc R U . . .
C14B C 0.6330(5) 0.0624(3) 0.71744(16) 0.0633(12) Uani 1 1 d . . . . .
C15B C 0.3759(5) 0.0199(2) 0.74929(13) 0.0547(10) Uani 1 1 d . . . . .
C16B C 0.2792(5) 0.0562(3) 0.71251(15) 0.0647(12) Uani 1 1 d . . . . .
H16B H 0.321604 0.093831 0.694212 0.078 Uiso 1 1 calc R U . . .
C17B C 0.1188(6) 0.0365(3) 0.70288(16) 0.0761(13) Uani 1 1 d . . . . .
H17B H 0.055932 0.060982 0.678166 0.091 Uiso 1 1 calc R U . . .
C18B C 0.0535(5) -0.0188(3) 0.72964(17) 0.0811(14) Uani 1 1 d . . . . .
H18B H -0.053148 -0.031394 0.723129 0.097 Uiso 1 1 calc R U . . .
C19B C 0.1483(6) -0.0559(3) 0.76669(18) 0.0833(13) Uani 1 1 d . . . . .
H19B H 0.105019 -0.093215 0.784973 0.100 Uiso 1 1 calc R U . . .
C20B C 0.3086(6) -0.0364(3) 0.77607(16) 0.0730(13) Uani 1 1 d . . . . .
H20B H 0.371520 -0.061442 0.800590 0.088 Uiso 1 1 calc R U . . .
C21B C 0.7749(4) -0.1585(2) 0.80259(12) 0.0492(9) Uani 1 1 d . . . . .
C22B C 0.8691(5) -0.1532(2) 0.84616(14) 0.0656(11) Uani 1 1 d . . . . .
H22B H 0.876708 -0.104187 0.861879 0.079 Uiso 1 1 calc R U . . .
C23B C 0.9511(5) -0.2206(2) 0.86606(15) 0.0699(12) Uani 1 1 d . . . . .
H23B H 1.013479 -0.215520 0.894668 0.084 Uiso 1 1 calc R U . . .
C24B C 0.9409(5) -0.2944(2) 0.84393(16) 0.0670(12) Uani 1 1 d . . . . .
H24B H 0.994907 -0.338965 0.857711 0.080 Uiso 1 1 calc R U . . .
C25B C 0.8491(5) -0.3019(2) 0.80074(16) 0.0696(12) Uani 1 1 d . . . . .
H25B H 0.842301 -0.351487 0.785609 0.084 Uiso 1 1 calc R U . . .
C26B C 0.7671(5) -0.2350(2) 0.78014(14) 0.0610(10) Uani 1 1 d . . . . .
H26B H 0.706544 -0.240585 0.751284 0.073 Uiso 1 1 calc R U . . .
O1B O 0.6229(4) 0.0172(2) 0.68311(10) 0.0800(9) Uani 1 1 d . . . . .
N1B N 0.6342(4) 0.10419(18) 0.83663(11) 0.0632(9) Uani 1 1 d . . . . .
C1C C 0.3974(6) 0.7715(3) 0.95312(16) 0.0790(13) Uani 1 1 d . . . . .
H1C H 0.400827 0.808610 0.977093 0.095 Uiso 1 1 calc R U . . .
C2C C 0.4725(6) 0.7881(3) 0.91510(17) 0.0827(14) Uani 1 1 d . . . . .
H2C H 0.526642 0.836618 0.913949 0.099 Uiso 1 1 calc R U . . .
C3C C 0.4679(5) 0.7332(3) 0.87870(15) 0.0694(11) Uani 1 1 d . . . . .
H3C H 0.519371 0.745413 0.853780 0.083 Uiso 1 1 calc R U . . .
C4C C 0.3854(4) 0.6591(2) 0.87953(13) 0.0522(9) Uani 1 1 d . . . . .
C5C C 0.3101(5) 0.6433(2) 0.91849(13) 0.0621(11) Uani 1 1 d . . . . .
H5C H 0.254855 0.595188 0.920146 0.074 Uiso 1 1 calc R U . . .
C6C C 0.3183(6) 0.6994(3) 0.95454(15) 0.0728(12) Uani 1 1 d . . . . .
H6C H 0.269158 0.687690 0.979980 0.087 Uiso 1 1 calc R U . . .
C7C C 0.2884(5) 0.5278(2) 0.84145(12) 0.0533(9) Uani 1 1 d . . . . .
H7CA H 0.178742 0.540331 0.842937 0.064 Uiso 1 1 calc R U . . .
H7CB H 0.327606 0.492002 0.866756 0.064 Uiso 1 1 calc R U . . .
C8C C 0.3071(4) 0.4895(2) 0.79511(12) 0.0482(9) Uani 1 1 d . . . . .
C9C C 0.2706(4) 0.4139(2) 0.77973(13) 0.0528(10) Uani 1 1 d . . . . .
H9C H 0.293359 0.403284 0.750268 0.063 Uiso 1 1 calc R U . . .
C10C C 0.3777(4) 0.5526(2) 0.76482(13) 0.0498(9) Uani 1 1 d . . . . .
C11C C 0.3935(5) 0.6309(2) 0.79586(12) 0.0515(9) Uani 1 1 d . . . . .
H11C H 0.493273 0.658931 0.794300 0.062 Uiso 1 1 calc R U . . .
C12C C 0.2523(5) 0.6826(2) 0.77487(15) 0.0641(11) Uani 1 1 d . . . . .
H12C H 0.224227 0.730707 0.787945 0.077 Uiso 1 1 calc R U . . .
C13C C 0.1737(5) 0.6519(3) 0.73609(14) 0.0672(11) Uani 1 1 d . . . . .
H13C H 0.085883 0.675917 0.718971 0.081 Uiso 1 1 calc R U . . .
C14C C 0.2442(5) 0.5750(2) 0.72395(14) 0.0547(10) Uani 1 1 d . . . . .
C15C C 0.5355(5) 0.5287(2) 0.74867(14) 0.0527(10) Uani 1 1 d . . . . .
C16C C 0.5893(6) 0.5696(3) 0.71239(16) 0.0710(13) Uani 1 1 d . . . . .
H16C H 0.525996 0.608837 0.696170 0.085 Uiso 1 1 calc R U . . .
C17C C 0.7380(7) 0.5524(4) 0.70003(18) 0.0911(16) Uani 1 1 d . . . . .
H17C H 0.771817 0.581061 0.676024 0.109 Uiso 1 1 calc R U . . .
C18C C 0.8341(6) 0.4943(3) 0.7225(2) 0.0881(15) Uani 1 1 d . . . . .
H18C H 0.931375 0.482961 0.713568 0.106 Uiso 1 1 calc R U . . .
C19C C 0.7836(6) 0.4524(3) 0.7591(2) 0.0951(16) Uani 1 1 d . . . . .
H19C H 0.847700 0.413047 0.774936 0.114 Uiso 1 1 calc R U . . .
C20C C 0.6357(5) 0.4700(3) 0.77188(17) 0.0752(13) Uani 1 1 d . . . . .
H20C H 0.603248 0.441940 0.796330 0.090 Uiso 1 1 calc R U . . .
C21C C 0.2001(4) 0.3445(2) 0.80194(12) 0.0496(9) Uani 1 1 d . . . . .
C22C C 0.1317(5) 0.3498(2) 0.84299(14) 0.0662(11) Uani 1 1 d . . . . .
H22C H 0.130073 0.399360 0.857932 0.079 Uiso 1 1 calc R U . . .
C23C C 0.0662(5) 0.2813(2) 0.86152(15) 0.0702(12) Uani 1 1 d . . . . .
H23C H 0.021553 0.286034 0.888438 0.084 Uiso 1 1 calc R U . . .
C24C C 0.0680(5) 0.2069(2) 0.83979(16) 0.0672(12) Uani 1 1 d . . . . .
H24C H 0.024688 0.161732 0.852115 0.081 Uiso 1 1 calc R U . . .
C25C C 0.1346(5) 0.1999(2) 0.79951(16) 0.0670(11) Uani 1 1 d . . . . .
H25C H 0.135942 0.149950 0.784997 0.080 Uiso 1 1 calc R U . . .
C26C C 0.1996(5) 0.2676(2) 0.78066(14) 0.0581(10) Uani 1 1 d . . . . .
H26C H 0.243315 0.261958 0.753643 0.070 Uiso 1 1 calc R U . . .
O1C O 0.2071(4) 0.53370(18) 0.68909(10) 0.0735(8) Uani 1 1 d . . . . .
N1C N 0.3842(4) 0.60271(18) 0.84304(10) 0.0544(8) Uani 1 1 d . . . . .
C1D C 0.7063(6) 1.0257(3) 0.40770(16) 0.0795(13) Uani 1 1 d . . . . .
H1D H 0.705261 1.064406 0.384623 0.095 Uiso 1 1 calc R U . . .
C2D C 0.6337(6) 1.0406(3) 0.44649(18) 0.0851(14) Uani 1 1 d . . . . .
H2D H 0.584780 1.090320 0.449034 0.102 Uiso 1 1 calc R U . . .
C3D C 0.6318(6) 0.9840(3) 0.48138(15) 0.0742(12) Uani 1 1 d . . . . .
H3D H 0.581488 0.995768 0.506605 0.089 Uiso 1 1 calc R U . . .
C4D C 0.7077(4) 0.9075(2) 0.47830(13) 0.0565(10) Uani 1 1 d . . . . .
C5D C 0.7806(5) 0.8925(2) 0.43910(13) 0.0617(11) Uani 1 1 d . . . . .
H5D H 0.829451 0.842906 0.436091 0.074 Uiso 1 1 calc R U . . .
C6D C 0.7805(6) 0.9512(3) 0.40454(15) 0.0729(12) Uani 1 1 d . . . . .
H6D H 0.830586 0.940324 0.379169 0.088 Uiso 1 1 calc R U . . .
C7D C 0.7928(5) 0.7719(2) 0.51282(12) 0.0548(10) Uani 1 1 d . . . . .
H7DA H 0.902760 0.781968 0.510537 0.066 Uiso 1 1 calc R U . . .
H7DB H 0.747772 0.738297 0.487094 0.066 Uiso 1 1 calc R U . . .
C8D C 0.7758(4) 0.7318(2) 0.55839(13) 0.0501(9) Uani 1 1 d . . . . .
C9D C 0.8214(5) 0.6561(2) 0.57323(13) 0.0574(10) Uani 1 1 d . . . . .
H9D H 0.801046 0.644283 0.602786 0.069 Uiso 1 1 calc R U . . .
C10D C 0.7025(5) 0.7918(2) 0.58980(14) 0.0518(10) Uani 1 1 d . . . . .
C11D C 0.6952(5) 0.8729(2) 0.56178(13) 0.0566(10) Uani 1 1 d . . . . .
H11D H 0.597275 0.902287 0.563832 0.068 Uiso 1 1 calc R U . . .
C12D C 0.8376(6) 0.9200(3) 0.58452(16) 0.0749(13) Uani 1 1 d . . . . .
H12D H 0.868806 0.969123 0.573279 0.090 Uiso 1 1 calc R U . . .
C13D C 0.9139(6) 0.8844(3) 0.62220(16) 0.0796(13) Uani 1 1 d . . . . .
H13D H 1.005393 0.904128 0.639626 0.095 Uiso 1 1 calc R U . . .
C14D C 0.8327(5) 0.8092(3) 0.63228(16) 0.0633(12) Uani 1 1 d . . . . .
C15D C 0.5422(5) 0.7660(3) 0.60409(14) 0.0571(11) Uani 1 1 d . . . . .
C16D C 0.4869(6) 0.8055(3) 0.64119(16) 0.0744(14) Uani 1 1 d . . . . .
H16D H 0.548437 0.844975 0.657761 0.089 Uiso 1 1 calc R U . . .
C17D C 0.3388(7) 0.7853(4) 0.65323(19) 0.0965(18) Uani 1 1 d . . . . .
H17D H 0.303040 0.811665 0.677733 0.116 Uiso 1 1 calc R U . . .
C18D C 0.2460(7) 0.7267(4) 0.6289(2) 0.104(2) Uani 1 1 d . . . . .
H18D H 0.148343 0.713589 0.637017 0.125 Uiso 1 1 calc R U . . .
C19D C 0.2993(6) 0.6875(4) 0.5924(2) 0.0997(17) Uani 1 1 d . . . . .
H19D H 0.236871 0.648134 0.575974 0.120 Uiso 1 1 calc R U . . .
C20D C 0.4475(6) 0.7069(3) 0.57981(18) 0.0784(14) Uani 1 1 d . . . . .
H20D H 0.482210 0.680249 0.555255 0.094 Uiso 1 1 calc R U . . .
C21D C 0.8974(4) 0.5890(2) 0.55114(13) 0.0513(9) Uani 1 1 d . . . . .
C22D C 0.9439(5) 0.5919(2) 0.50720(14) 0.0664(11) Uani 1 1 d . . . . .
H22D H 0.925894 0.638712 0.489645 0.080 Uiso 1 1 calc R U . . .
C23D C 1.0162(6) 0.5261(3) 0.48937(16) 0.0764(13) Uani 1 1 d . . . . .
H23D H 1.047157 0.529592 0.460349 0.092 Uiso 1 1 calc R U . . .
C24D C 1.0424(6) 0.4550(3) 0.51502(17) 0.0761(13) Uani 1 1 d . . . . .
H24D H 1.089304 0.410780 0.502851 0.091 Uiso 1 1 calc R U . . .
C25D C 0.9987(5) 0.4501(3) 0.55866(18) 0.0771(13) Uani 1 1 d . . . . .
H25D H 1.016755 0.402979 0.575958 0.093 Uiso 1 1 calc R U . . .
C26D C 0.9270(5) 0.5170(2) 0.57637(15) 0.0688(11) Uani 1 1 d . . . . .
H26D H 0.898119 0.513561 0.605657 0.083 Uiso 1 1 calc R U . . .
O1D O 0.8618(4) 0.7658(2) 0.66643(10) 0.0822(9) Uani 1 1 d . . . . .
N1D N 0.7049(4) 0.84883(18) 0.51337(11) 0.0594(8) 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'
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
C6A C1A C2A 118.4(4) . . ?
C6A C1A H1A 120.8 . . ?
C2A C1A H1A 120.8 . . ?
C1A C2A C3A 121.4(4) . . ?
C1A C2A H2A 119.3 . . ?
C3A C2A H2A 119.3 . . ?
C2A C3A C4A 120.0(4) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A N1A 121.4(3) . . ?
C5A C4A C3A 117.9(4) . . ?
N1A C4A C3A 120.7(3) . . ?
C6A C5A C4A 120.6(4) . . ?
C6A C5A H5A 119.7 . . ?
C4A C5A H5A 119.7 . . ?
C1A C6A C5A 121.7(4) . . ?
C1A C6A H6A 119.2 . . ?
C5A C6A H6A 119.2 . . ?
N1A C7A C8A 105.3(3) . . ?
N1A C7A H7AA 110.7 . . ?
C8A C7A H7AA 110.7 . . ?
N1A C7A H7AB 110.7 . . ?
C8A C7A H7AB 110.7 . . ?
H7AA C7A H7AB 108.8 . . ?
C9A C8A C7A 128.6(3) . . ?
C9A C8A C10A 122.4(3) . . ?
C7A C8A C10A 109.0(3) . . ?
C8A C9A C21A 131.4(4) . . ?
C8A C9A H9A 114.3 . . ?
C21A C9A H9A 114.3 . . ?
C15A C10A C8A 116.1(3) . . ?
C15A C10A C11A 111.9(3) . . ?
C8A C10A C11A 104.4(3) . . ?
C15A C10A C14A 112.1(3) . . ?
C8A C10A C14A 107.9(3) . . ?
C11A C10A C14A 103.5(3) . . ?
N1A C11A C12A 114.2(3) . . ?
N1A C11A C10A 105.5(3) . . ?
C12A C11A C10A 104.3(3) . . ?
N1A C11A H11A 110.9 . . ?
C12A C11A H11A 110.9 . . ?
C10A C11A H11A 110.9 . . ?
C13A C12A C11A 113.2(4) . . ?
C13A C12A H12A 123.4 . . ?
C11A C12A H12A 123.4 . . ?
C12A C13A C14A 111.3(4) . . ?
C12A C13A H13A 124.3 . . ?
C14A C13A H13A 124.3 . . ?
O1A C14A C13A 127.3(4) . . ?
O1A C14A C10A 125.4(4) . . ?
C13A C14A C10A 107.2(4) . . ?
C20A C15A C16A 117.3(4) . . ?
C20A C15A C10A 122.7(4) . . ?
C16A C15A C10A 119.7(4) . . ?
C17A C16A C15A 121.1(5) . . ?
C17A C16A H16A 119.5 . . ?
C15A C16A H16A 119.5 . . ?
C18A C17A C16A 120.4(5) . . ?
C18A C17A H17A 119.8 . . ?
C16A C17A H17A 119.8 . . ?
C19A C18A C17A 119.3(5) . . ?
C19A C18A H18A 120.3 . . ?
C17A C18A H18A 120.3 . . ?
C18A C19A C20A 121.0(5) . . ?
C18A C19A H19A 119.5 . . ?
C20A C19A H19A 119.5 . . ?
C15A C20A C19A 120.8(5) . . ?
C15A C20A H20A 119.6 . . ?
C19A C20A H20A 119.6 . . ?
C26A C21A C22A 116.5(3) . . ?
C26A C21A C9A 118.3(3) . . ?
C22A C21A C9A 125.2(3) . . ?
C23A C22A C21A 121.9(4) . . ?
C23A C22A H22A 119.0 . . ?
C21A C22A H22A 119.0 . . ?
C22A C23A C24A 120.1(4) . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C25A C24A C23A 119.3(4) . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C24A C25A C26A 120.8(4) . . ?
C24A C25A H25A 119.6 . . ?
C26A C25A H25A 119.6 . . ?
C25A C26A C21A 121.4(4) . . ?
C25A C26A H26A 119.3 . . ?
C21A C26A H26A 119.3 . . ?
C4A N1A C7A 122.1(3) . . ?
C4A N1A C11A 122.4(3) . . ?
C7A N1A C11A 111.2(3) . . ?
C6B C1B C2B 118.6(4) . . ?
C6B C1B H1B 120.7 . . ?
C2B C1B H1B 120.7 . . ?
C1B C2B C3B 121.2(4) . . ?
C1B C2B H2B 119.4 . . ?
C3B C2B H2B 119.4 . . ?
C2B C3B C4B 120.6(4) . . ?
C2B C3B H3B 119.7 . . ?
C4B C3B H3B 119.7 . . ?
C3B C4B N1B 121.0(4) . . ?
C3B C4B C5B 117.7(4) . . ?
N1B C4B C5B 121.3(3) . . ?
C6B C5B C4B 120.3(4) . . ?
C6B C5B H5B 119.9 . . ?
C4B C5B H5B 119.9 . . ?
C1B C6B C5B 121.6(4) . . ?
C1B C6B H6B 119.2 . . ?
C5B C6B H6B 119.2 . . ?
N1B C7B C8B 104.7(3) . . ?
N1B C7B H7BA 110.8 . . ?
C8B C7B H7BA 110.8 . . ?
N1B C7B H7BB 110.8 . . ?
C8B C7B H7BB 110.8 . . ?
H7BA C7B H7BB 108.9 . . ?
C9B C8B C7B 128.7(3) . . ?
C9B C8B C10B 121.6(3) . . ?
C7B C8B C10B 109.6(3) . . ?
C8B C9B C21B 131.0(4) . . ?
C8B C9B H9B 114.5 . . ?
C21B C9B H9B 114.5 . . ?
C8B C10B C15B 114.5(3) . . ?
C8B C10B C11B 102.7(3) . . ?
C15B C10B C11B 113.8(3) . . ?
C8B C10B C14B 107.9(3) . . ?
C15B C10B C14B 113.5(3) . . ?
C11B C10B C14B 103.3(3) . . ?
N1B C11B C12B 115.3(3) . . ?
N1B C11B C10B 105.9(3) . . ?
C12B C11B C10B 103.3(3) . . ?
N1B C11B H11B 110.6 . . ?
C12B C11B H11B 110.6 . . ?
C10B C11B H11B 110.6 . . ?
C13B C12B C11B 114.0(4) . . ?
C13B C12B H12B 123.0 . . ?
C11B C12B H12B 123.0 . . ?
C12B C13B C14B 110.2(4) . . ?
C12B C13B H13B 124.9 . . ?
C14B C13B H13B 124.9 . . ?
O1B C14B C13B 127.6(5) . . ?
O1B C14B C10B 124.7(4) . . ?
C13B C14B C10B 107.7(4) . . ?
C16B C15B C20B 118.3(4) . . ?
C16B C15B C10B 120.0(4) . . ?
C20B C15B C10B 121.7(4) . . ?
C15B C16B C17B 120.6(4) . . ?
C15B C16B H16B 119.7 . . ?
C17B C16B H16B 119.7 . . ?
C18B C17B C16B 120.6(4) . . ?
C18B C17B H17B 119.7 . . ?
C16B C17B H17B 119.7 . . ?
C17B C18B C19B 119.7(4) . . ?
C17B C18B H18B 120.2 . . ?
C19B C18B H18B 120.2 . . ?
C18B C19B C20B 119.6(5) . . ?
C18B C19B H19B 120.2 . . ?
C20B C19B H19B 120.2 . . ?
C15B C20B C19B 121.2(4) . . ?
C15B C20B H20B 119.4 . . ?
C19B C20B H20B 119.4 . . ?
C22B C21B C26B 117.2(3) . . ?
C22B C21B C9B 125.2(3) . . ?
C26B C21B C9B 117.6(3) . . ?
C23B C22B C21B 121.0(4) . . ?
C23B C22B H22B 119.5 . . ?
C21B C22B H22B 119.5 . . ?
C24B C23B C22B 121.0(4) . . ?
C24B C23B H23B 119.5 . . ?
C22B C23B H23B 119.5 . . ?
C23B C24B C25B 119.6(4) . . ?
C23B C24B H24B 120.2 . . ?
C25B C24B H24B 120.2 . . ?
C24B C25B C26B 120.2(4) . . ?
C24B C25B H25B 119.9 . . ?
C26B C25B H25B 119.9 . . ?
C25B C26B C21B 121.0(4) . . ?
C25B C26B H26B 119.5 . . ?
C21B C26B H26B 119.5 . . ?
C4B N1B C11B 122.7(3) . . ?
C4B N1B C7B 122.2(3) . . ?
C11B N1B C7B 110.1(3) . . ?
C6C C1C C2C 118.8(4) . . ?
C6C C1C H1C 120.6 . . ?
C2C C1C H1C 120.6 . . ?
C1C C2C C3C 121.3(4) . . ?
C1C C2C H2C 119.3 . . ?
C3C C2C H2C 119.3 . . ?
C2C C3C C4C 120.4(4) . . ?
C2C C3C H3C 119.8 . . ?
C4C C3C H3C 119.8 . . ?
C3C C4C C5C 117.5(4) . . ?
C3C C4C N1C 120.2(4) . . ?
C5C C4C N1C 122.3(3) . . ?
C6C C5C C4C 120.5(4) . . ?
C6C C5C H5C 119.7 . . ?
C4C C5C H5C 119.7 . . ?
C1C C6C C5C 121.4(4) . . ?
C1C C6C H6C 119.3 . . ?
C5C C6C H6C 119.3 . . ?
N1C C7C C8C 104.1(3) . . ?
N1C C7C H7CA 110.9 . . ?
C8C C7C H7CA 110.9 . . ?
N1C C7C H7CB 110.9 . . ?
C8C C7C H7CB 110.9 . . ?
H7CA C7C H7CB 109.0 . . ?
C9C C8C C7C 129.1(3) . . ?
C9C C8C C10C 121.5(3) . . ?
C7C C8C C10C 109.4(3) . . ?
C8C C9C C21C 130.9(4) . . ?
C8C C9C H9C 114.5 . . ?
C21C C9C H9C 114.5 . . ?
C15C C10C C8C 115.9(3) . . ?
C15C C10C C14C 113.4(3) . . ?
C8C C10C C14C 107.0(3) . . ?
C15C C10C C11C 112.4(3) . . ?
C8C C10C C11C 103.2(3) . . ?
C14C C10C C11C 103.7(3) . . ?
N1C C11C C12C 113.8(3) . . ?
N1C C11C C10C 105.7(3) . . ?
C12C C11C C10C 103.3(3) . . ?
N1C C11C H11C 111.2 . . ?
C12C C11C H11C 111.2 . . ?
C10C C11C H11C 111.2 . . ?
C13C C12C C11C 113.6(4) . . ?
C13C C12C H12C 123.2 . . ?
C11C C12C H12C 123.2 . . ?
C12C C13C C14C 111.1(4) . . ?
C12C C13C H13C 124.5 . . ?
C14C C13C H13C 124.5 . . ?
O1C C14C C13C 127.9(4) . . ?
O1C C14C C10C 124.8(4) . . ?
C13C C14C C10C 107.3(3) . . ?
C16C C15C C20C 117.2(4) . . ?
C16C C15C C10C 120.8(4) . . ?
C20C C15C C10C 121.8(4) . . ?
C15C C16C C17C 120.9(5) . . ?
C15C C16C H16C 119.6 . . ?
C17C C16C H16C 119.6 . . ?
C18C C17C C16C 121.5(5) . . ?
C18C C17C H17C 119.2 . . ?
C16C C17C H17C 119.2 . . ?
C17C C18C C19C 119.0(5) . . ?
C17C C18C H18C 120.5 . . ?
C19C C18C H18C 120.5 . . ?
C18C C19C C20C 119.7(5) . . ?
C18C C19C H19C 120.1 . . ?
C20C C19C H19C 120.1 . . ?
C15C C20C C19C 121.7(5) . . ?
C15C C20C H20C 119.1 . . ?
C19C C20C H20C 119.1 . . ?
C26C C21C C22C 117.1(3) . . ?
C26C C21C C9C 118.2(3) . . ?
C22C C21C C9C 124.7(3) . . ?
C23C C22C C21C 121.1(4) . . ?
C23C C22C H22C 119.4 . . ?
C21C C22C H22C 119.4 . . ?
C24C C23C C22C 120.2(4) . . ?
C24C C23C H23C 119.9 . . ?
C22C C23C H23C 119.9 . . ?
C23C C24C C25C 119.8(4) . . ?
C23C C24C H24C 120.1 . . ?
C25C C24C H24C 120.1 . . ?
C24C C25C C26C 120.5(4) . . ?
C24C C25C H25C 119.8 . . ?
C26C C25C H25C 119.8 . . ?
C25C C26C C21C 121.2(4) . . ?
C25C C26C H26C 119.4 . . ?
C21C C26C H26C 119.4 . . ?
C4C N1C C11C 120.4(3) . . ?
C4C N1C C7C 121.0(3) . . ?
C11C N1C C7C 109.9(3) . . ?
C6D C1D C2D 118.2(4) . . ?
C6D C1D H1D 120.9 . . ?
C2D C1D H1D 120.9 . . ?
C3D C2D C1D 122.5(4) . . ?
C3D C2D H2D 118.8 . . ?
C1D C2D H2D 118.8 . . ?
C2D C3D C4D 119.6(4) . . ?
C2D C3D H3D 120.2 . . ?
C4D C3D H3D 120.2 . . ?
C5D C4D N1D 121.9(3) . . ?
C5D C4D C3D 117.9(4) . . ?
N1D C4D C3D 120.2(4) . . ?
C6D C5D C4D 120.9(4) . . ?
C6D C5D H5D 119.5 . . ?
C4D C5D H5D 119.5 . . ?
C1D C6D C5D 120.9(4) . . ?
C1D C6D H6D 119.5 . . ?
C5D C6D H6D 119.5 . . ?
N1D C7D C8D 104.5(3) . . ?
N1D C7D H7DA 110.8 . . ?
C8D C7D H7DA 110.8 . . ?
N1D C7D H7DB 110.8 . . ?
C8D C7D H7DB 110.8 . . ?
H7DA C7D H7DB 108.9 . . ?
C9D C8D C7D 128.5(3) . . ?
C9D C8D C10D 121.3(3) . . ?
C7D C8D C10D 110.1(3) . . ?
C8D C9D C21D 132.1(4) . . ?
C8D C9D H9D 113.9 . . ?
C21D C9D H9D 113.9 . . ?
C8D C10D C15D 115.9(3) . . ?
C8D C10D C11D 102.9(3) . . ?
C15D C10D C11D 114.0(3) . . ?
C8D C10D C14D 106.6(3) . . ?
C15D C10D C14D 112.9(3) . . ?
C11D C10D C14D 103.1(3) . . ?
N1D C11D C12D 113.7(3) . . ?
N1D C11D C10D 105.6(3) . . ?
C12D C11D C10D 103.9(3) . . ?
N1D C11D H11D 111.1 . . ?
C12D C11D H11D 111.1 . . ?
C10D C11D H11D 111.1 . . ?
C13D C12D C11D 113.7(4) . . ?
C13D C12D H12D 123.2 . . ?
C11D C12D H12D 123.2 . . ?
C12D C13D C14D 110.4(4) . . ?
C12D C13D H13D 124.8 . . ?
C14D C13D H13D 124.8 . . ?
O1D C14D C13D 127.6(4) . . ?
O1D C14D C10D 125.1(4) . . ?
C13D C14D C10D 107.3(4) . . ?
C20D C15D C16D 118.7(4) . . ?
C20D C15D C10D 121.7(4) . . ?
C16D C15D C10D 119.5(4) . . ?
C17D C16D C15D 120.2(5) . . ?
C17D C16D H16D 119.9 . . ?
C15D C16D H16D 119.9 . . ?
C18D C17D C16D 120.5(5) . . ?
C18D C17D H17D 119.7 . . ?
C16D C17D H17D 119.7 . . ?
C17D C18D C19D 119.8(5) . . ?
C17D C18D H18D 120.1 . . ?
C19D C18D H18D 120.1 . . ?
C18D C19D C20D 120.5(6) . . ?
C18D C19D H19D 119.8 . . ?
C20D C19D H19D 119.8 . . ?
C15D C20D C19D 120.3(5) . . ?
C15D C20D H20D 119.8 . . ?
C19D C20D H20D 119.8 . . ?
C22D C21D C26D 117.2(4) . . ?
C22D C21D C9D 125.4(3) . . ?
C26D C21D C9D 117.4(4) . . ?
C23D C22D C21D 121.4(4) . . ?
C23D C22D H22D 119.3 . . ?
C21D C22D H22D 119.3 . . ?
C22D C23D C24D 120.0(4) . . ?
C22D C23D H23D 120.0 . . ?
C24D C23D H23D 120.0 . . ?
C25D C24D C23D 120.1(4) . . ?
C25D C24D H24D 119.9 . . ?
C23D C24D H24D 119.9 . . ?
C24D C25D C26D 119.3(4) . . ?
C24D C25D H25D 120.4 . . ?
C26D C25D H25D 120.4 . . ?
C25D C26D C21D 121.9(4) . . ?
C25D C26D H26D 119.1 . . ?
C21D C26D H26D 119.1 . . ?
C4D N1D C7D 121.2(3) . . ?
C4D N1D C11D 121.3(3) . . ?
C7D N1D C11D 109.9(3) . . ?
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
C1A C6A 1.387(6) . ?
C1A C2A 1.392(6) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.406(6) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.420(6) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.409(5) . ?
C4A N1A 1.411(5) . ?
C5A C6A 1.396(5) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C7A N1A 1.469(5) . ?
C7A C8A 1.529(5) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C8A C9A 1.351(5) . ?
C8A C10A 1.545(5) . ?
C9A C21A 1.482(5) . ?
C9A H9A 0.9300 . ?
C10A C15A 1.541(6) . ?
C10A C11A 1.573(5) . ?
C10A C14A 1.582(6) . ?
C11A N1A 1.485(5) . ?
C11A C12A 1.526(6) . ?
C11A H11A 0.9800 . ?
C12A C13A 1.337(7) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.477(7) . ?
C13A H13A 0.9300 . ?
C14A O1A 1.226(5) . ?
C15A C20A 1.403(6) . ?
C15A C16A 1.412(6) . ?
C16A C17A 1.399(7) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.390(8) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.373(8) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.405(7) . ?
C19A H19A 0.9300 . ?
C20A H20A 0.9300 . ?
C21A C26A 1.411(5) . ?
C21A C22A 1.416(5) . ?
C22A C23A 1.392(5) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.394(6) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.386(6) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.395(6) . ?
C25A H25A 0.9300 . ?
C26A H26A 0.9300 . ?
C1B C6B 1.378(6) . ?
C1B C2B 1.390(7) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.403(6) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.408(6) . ?
C3B H3B 0.9300 . ?
C4B N1B 1.410(5) . ?
C4B C5B 1.415(5) . ?
C5B C6B 1.403(6) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7B N1B 1.480(5) . ?
C7B C8B 1.515(5) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C8B C9B 1.359(5) . ?
C8B C10B 1.555(5) . ?
C9B C21B 1.482(5) . ?
C9B H9B 0.9300 . ?
C10B C15B 1.558(6) . ?
C10B C11B 1.565(5) . ?
C10B C14B 1.570(6) . ?
C11B N1B 1.470(5) . ?
C11B C12B 1.528(6) . ?
C11B H11B 0.9800 . ?
C12B C13B 1.328(7) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.472(6) . ?
C13B H13B 0.9300 . ?
C14B O1B 1.245(5) . ?
C15B C16B 1.395(5) . ?
C15B C20B 1.396(6) . ?
C16B C17B 1.401(6) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.376(6) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.399(6) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.400(6) . ?
C19B H19B 0.9300 . ?
C20B H20B 0.9300 . ?
C21B C22B 1.410(5) . ?
C21B C26B 1.421(5) . ?
C22B C23B 1.398(5) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.379(5) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.395(6) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.399(5) . ?
C25B H25B 0.9300 . ?
C26B H26B 0.9300 . ?
C1C C6C 1.375(6) . ?
C1C C2C 1.394(6) . ?
C1C H1C 0.9300 . ?
C2C C3C 1.397(6) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.417(6) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.417(5) . ?
C4C N1C 1.418(5) . ?
C5C C6C 1.401(6) . ?
C5C H5C 0.9300 . ?
C6C H6C 0.9300 . ?
C7C N1C 1.482(5) . ?
C7C C8C 1.529(5) . ?
C7C H7CA 0.9700 . ?
C7C H7CB 0.9700 . ?
C8C C9C 1.350(5) . ?
C8C C10C 1.550(5) . ?
C9C C21C 1.491(5) . ?
C9C H9C 0.9300 . ?
C10C C15C 1.549(6) . ?
C10C C14C 1.575(6) . ?
C10C C11C 1.577(5) . ?
C11C N1C 1.474(5) . ?
C11C C12C 1.534(6) . ?
C11C H11C 0.9800 . ?
C12C C13C 1.334(6) . ?
C12C H12C 0.9300 . ?
C13C C14C 1.473(6) . ?
C13C H13C 0.9300 . ?
C14C O1C 1.232(5) . ?
C15C C16C 1.396(6) . ?
C15C C20C 1.404(6) . ?
C16C C17C 1.405(7) . ?
C16C H16C 0.9300 . ?
C17C C18C 1.369(7) . ?
C17C H17C 0.9300 . ?
C18C C19C 1.400(7) . ?
C18C H18C 0.9300 . ?
C19C C20C 1.405(7) . ?
C19C H19C 0.9300 . ?
C20C H20C 0.9300 . ?
C21C C26C 1.415(5) . ?
C21C C22C 1.418(5) . ?
C22C C23C 1.408(5) . ?
C22C H22C 0.9300 . ?
C23C C24C 1.386(6) . ?
C23C H23C 0.9300 . ?
C24C C25C 1.391(6) . ?
C24C H24C 0.9300 . ?
C25C C26C 1.399(5) . ?
C25C H25C 0.9300 . ?
C26C H26C 0.9300 . ?
C1D C6D 1.395(6) . ?
C1D C2D 1.397(7) . ?
C1D H1D 0.9300 . ?
C2D C3D 1.388(6) . ?
C2D H2D 0.9300 . ?
C3D C4D 1.431(6) . ?
C3D H3D 0.9300 . ?
C4D C5D 1.410(5) . ?
C4D N1D 1.416(5) . ?
C5D C6D 1.403(6) . ?
C5D H5D 0.9300 . ?
C6D H6D 0.9300 . ?
C7D N1D 1.479(5) . ?
C7D C8D 1.518(5) . ?
C7D H7DA 0.9700 . ?
C7D H7DB 0.9700 . ?
C8D C9D 1.362(5) . ?
C8D C10D 1.549(5) . ?
C9D C21D 1.482(5) . ?
C9D H9D 0.9300 . ?
C10D C15D 1.555(6) . ?
C10D C11D 1.569(5) . ?
C10D C14D 1.572(6) . ?
C11D N1D 1.488(5) . ?
C11D C12D 1.518(6) . ?
C11D H11D 0.9800 . ?
C12D C13D 1.336(6) . ?
C12D H12D 0.9300 . ?
C13D C14D 1.475(7) . ?
C13D H13D 0.9300 . ?
C14D O1D 1.227(5) . ?
C15D C20D 1.396(6) . ?
C15D C16D 1.410(6) . ?
C16D C17D 1.407(7) . ?
C16D H16D 0.9300 . ?
C17D C18D 1.384(8) . ?
C17D H17D 0.9300 . ?
C18D C19D 1.385(8) . ?
C18D H18D 0.9300 . ?
C19D C20D 1.411(7) . ?
C19D H19D 0.9300 . ?
C20D H20D 0.9300 . ?
C21D C22D 1.405(5) . ?
C21D C26D 1.405(5) . ?
C22D C23D 1.390(6) . ?
C22D H22D 0.9300 . ?
C23D C24D 1.396(6) . ?
C23D H23D 0.9300 . ?
C24D C25D 1.388(6) . ?
C24D H24D 0.9300 . ?
C25D C26D 1.401(6) . ?
C25D H25D 0.9300 . ?
C26D H26D 0.9300 . ?
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
C6A C1A C2A C3A 0.2(7) . . . . ?
C1A C2A C3A C4A -0.9(7) . . . . ?
C2A C3A C4A C5A 1.0(6) . . . . ?
C2A C3A C4A N1A 179.8(4) . . . . ?
N1A C4A C5A C6A -179.3(4) . . . . ?
C3A C4A C5A C6A -0.5(6) . . . . ?
C2A C1A C6A C5A 0.3(7) . . . . ?
C4A C5A C6A C1A -0.2(6) . . . . ?
N1A C7A C8A C9A -169.7(4) . . . . ?
N1A C7A C8A C10A 9.9(4) . . . . ?
C7A C8A C9A C21A -1.5(7) . . . . ?
C10A C8A C9A C21A 178.9(4) . . . . ?
C9A C8A C10A C15A 59.0(5) . . . . ?
C7A C8A C10A C15A -120.6(4) . . . . ?
C9A C8A C10A C11A -177.4(4) . . . . ?
C7A C8A C10A C11A 3.0(4) . . . . ?
C9A C8A C10A C14A -67.8(5) . . . . ?
C7A C8A C10A C14A 112.6(4) . . . . ?
C15A C10A C11A N1A 111.7(4) . . . . ?
C8A C10A C11A N1A -14.6(4) . . . . ?
C14A C10A C11A N1A -127.4(3) . . . . ?
C15A C10A C11A C12A -127.7(4) . . . . ?
C8A C10A C11A C12A 105.9(4) . . . . ?
C14A C10A C11A C12A -6.8(4) . . . . ?
N1A C11A C12A C13A 121.0(4) . . . . ?
C10A C11A C12A C13A 6.4(5) . . . . ?
C11A C12A C13A C14A -2.9(6) . . . . ?
C12A C13A C14A O1A 179.9(5) . . . . ?
C12A C13A C14A C10A -1.9(5) . . . . ?
C15A C10A C14A O1A -55.5(6) . . . . ?
C8A C10A C14A O1A 73.6(5) . . . . ?
C11A C10A C14A O1A -176.2(4) . . . . ?
C15A C10A C14A C13A 126.3(4) . . . . ?
C8A C10A C14A C13A -104.7(4) . . . . ?
C11A C10A C14A C13A 5.6(4) . . . . ?
C8A C10A C15A C20A 21.0(6) . . . . ?
C11A C10A C15A C20A -98.7(5) . . . . ?
C14A C10A C15A C20A 145.6(4) . . . . ?
C8A C10A C15A C16A -164.3(4) . . . . ?
C11A C10A C15A C16A 76.0(5) . . . . ?
C14A C10A C15A C16A -39.7(5) . . . . ?
C20A C15A C16A C17A -0.4(7) . . . . ?
C10A C15A C16A C17A -175.4(4) . . . . ?
C15A C16A C17A C18A -0.2(8) . . . . ?
C16A C17A C18A C19A 0.3(9) . . . . ?
C17A C18A C19A C20A 0.3(9) . . . . ?
C16A C15A C20A C19A 1.0(7) . . . . ?
C10A C15A C20A C19A 175.8(4) . . . . ?
C18A C19A C20A C15A -0.9(8) . . . . ?
C8A C9A C21A C26A 176.0(4) . . . . ?
C8A C9A C21A C22A -4.0(7) . . . . ?
C26A C21A C22A C23A 0.2(6) . . . . ?
C9A C21A C22A C23A -179.8(4) . . . . ?
C21A C22A C23A C24A -0.8(7) . . . . ?
C22A C23A C24A C25A 0.8(7) . . . . ?
C23A C24A C25A C26A -0.2(7) . . . . ?
C24A C25A C26A C21A -0.4(6) . . . . ?
C22A C21A C26A C25A 0.4(6) . . . . ?
C9A C21A C26A C25A -179.6(4) . . . . ?
C5A C4A N1A C7A -4.2(6) . . . . ?
C3A C4A N1A C7A 177.1(4) . . . . ?
C5A C4A N1A C11A -158.9(4) . . . . ?
C3A C4A N1A C11A 22.4(6) . . . . ?
C8A C7A N1A C4A -177.5(3) . . . . ?
C8A C7A N1A C11A -20.2(4) . . . . ?
C12A C11A N1A C4A 65.5(5) . . . . ?
C10A C11A N1A C4A 179.4(3) . . . . ?
C12A C11A N1A C7A -91.7(4) . . . . ?
C10A C11A N1A C7A 22.2(4) . . . . ?
C6B C1B C2B C3B -0.1(8) . . . . ?
C1B C2B C3B C4B 1.0(8) . . . . ?
C2B C3B C4B N1B 177.9(4) . . . . ?
C2B C3B C4B C5B -1.1(7) . . . . ?
C3B C4B C5B C6B 0.4(6) . . . . ?
N1B C4B C5B C6B -178.6(4) . . . . ?
C2B C1B C6B C5B -0.6(7) . . . . ?
C4B C5B C6B C1B 0.5(7) . . . . ?
N1B C7B C8B C9B -171.9(4) . . . . ?
N1B C7B C8B C10B 8.3(4) . . . . ?
C7B C8B C9B C21B 1.9(7) . . . . ?
C10B C8B C9B C21B -178.3(4) . . . . ?
C9B C8B C10B C15B 63.7(5) . . . . ?
C7B C8B C10B C15B -116.5(4) . . . . ?
C9B C8B C10B C11B -172.4(4) . . . . ?
C7B C8B C10B C11B 7.4(4) . . . . ?
C9B C8B C10B C14B -63.7(5) . . . . ?
C7B C8B C10B C14B 116.1(4) . . . . ?
C8B C10B C11B N1B -20.6(4) . . . . ?
C15B C10B C11B N1B 103.8(4) . . . . ?
C14B C10B C11B N1B -132.7(3) . . . . ?
C8B C10B C11B C12B 101.0(3) . . . . ?
C15B C10B C11B C12B -134.6(3) . . . . ?
C14B C10B C11B C12B -11.1(4) . . . . ?
N1B C11B C12B C13B 122.7(4) . . . . ?
C10B C11B C12B C13B 7.6(5) . . . . ?
C11B C12B C13B C14B -0.1(5) . . . . ?
C12B C13B C14B O1B 174.2(4) . . . . ?
C12B C13B C14B C10B -7.6(5) . . . . ?
C8B C10B C14B O1B 81.7(5) . . . . ?
C15B C10B C14B O1B -46.3(5) . . . . ?
C11B C10B C14B O1B -170.0(4) . . . . ?
C8B C10B C14B C13B -96.6(4) . . . . ?
C15B C10B C14B C13B 135.4(4) . . . . ?
C11B C10B C14B C13B 11.7(4) . . . . ?
C8B C10B C15B C16B -163.2(4) . . . . ?
C11B C10B C15B C16B 79.0(5) . . . . ?
C14B C10B C15B C16B -38.8(5) . . . . ?
C8B C10B C15B C20B 20.1(5) . . . . ?
C11B C10B C15B C20B -97.7(5) . . . . ?
C14B C10B C15B C20B 144.5(4) . . . . ?
C20B C15B C16B C17B 0.1(6) . . . . ?
C10B C15B C16B C17B -176.7(4) . . . . ?
C15B C16B C17B C18B 0.3(7) . . . . ?
C16B C17B C18B C19B -0.3(7) . . . . ?
C17B C18B C19B C20B -0.1(7) . . . . ?
C16B C15B C20B C19B -0.4(7) . . . . ?
C10B C15B C20B C19B 176.3(4) . . . . ?
C18B C19B C20B C15B 0.5(7) . . . . ?
C8B C9B C21B C22B -6.1(7) . . . . ?
C8B C9B C21B C26B 173.7(4) . . . . ?
C26B C21B C22B C23B 0.2(6) . . . . ?
C9B C21B C22B C23B 180.0(4) . . . . ?
C21B C22B C23B C24B -0.8(7) . . . . ?
C22B C23B C24B C25B 0.9(7) . . . . ?
C23B C24B C25B C26B -0.4(7) . . . . ?
C24B C25B C26B C21B -0.2(6) . . . . ?
C22B C21B C26B C25B 0.3(6) . . . . ?
C9B C21B C26B C25B -179.5(4) . . . . ?
C3B C4B N1B C11B 23.5(6) . . . . ?
C5B C4B N1B C11B -157.4(4) . . . . ?
C3B C4B N1B C7B 176.2(4) . . . . ?
C5B C4B N1B C7B -4.7(6) . . . . ?
C12B C11B N1B C4B 69.7(5) . . . . ?
C10B C11B N1B C4B -176.7(3) . . . . ?
C12B C11B N1B C7B -85.9(4) . . . . ?
C10B C11B N1B C7B 27.7(4) . . . . ?
C8B C7B N1B C4B -178.3(3) . . . . ?
C8B C7B N1B C11B -22.5(4) . . . . ?
C6C C1C C2C C3C 0.3(7) . . . . ?
C1C C2C C3C C4C 0.4(7) . . . . ?
C2C C3C C4C C5C -0.5(6) . . . . ?
C2C C3C C4C N1C -178.5(4) . . . . ?
C3C C4C C5C C6C 0.0(6) . . . . ?
N1C C4C C5C C6C 177.9(4) . . . . ?
C2C C1C C6C C5C -0.8(7) . . . . ?
C4C C5C C6C C1C 0.7(7) . . . . ?
N1C C7C C8C C9C 166.0(4) . . . . ?
N1C C7C C8C C10C -14.4(4) . . . . ?
C7C C8C C9C C21C 0.8(7) . . . . ?
C10C C8C C9C C21C -178.8(3) . . . . ?
C9C C8C C10C C15C -58.9(5) . . . . ?
C7C C8C C10C C15C 121.5(4) . . . . ?
C9C C8C C10C C14C 68.7(4) . . . . ?
C7C C8C C10C C14C -110.9(3) . . . . ?
C9C C8C C10C C11C 177.8(3) . . . . ?
C7C C8C C10C C11C -1.9(4) . . . . ?
C15C C10C C11C N1C -107.9(3) . . . . ?
C8C C10C C11C N1C 17.7(4) . . . . ?
C14C C10C C11C N1C 129.2(3) . . . . ?
C15C C10C C11C C12C 132.2(3) . . . . ?
C8C C10C C11C C12C -102.1(3) . . . . ?
C14C C10C C11C C12C 9.4(4) . . . . ?
N1C C11C C12C C13C -120.7(4) . . . . ?
C10C C11C C12C C13C -6.6(4) . . . . ?
C11C C12C C13C C14C 0.5(5) . . . . ?
C12C C13C C14C O1C -175.1(4) . . . . ?
C12C C13C C14C C10C 6.0(5) . . . . ?
C15C C10C C14C O1C 49.3(5) . . . . ?
C8C C10C C14C O1C -79.8(5) . . . . ?
C11C C10C C14C O1C 171.5(4) . . . . ?
C15C C10C C14C C13C -131.8(3) . . . . ?
C8C C10C C14C C13C 99.1(4) . . . . ?
C11C C10C C14C C13C -9.6(4) . . . . ?
C8C C10C C15C C16C 163.4(4) . . . . ?
C14C C10C C15C C16C 39.0(5) . . . . ?
C11C C10C C15C C16C -78.2(5) . . . . ?
C8C C10C C15C C20C -21.6(5) . . . . ?
C14C C10C C15C C20C -146.0(4) . . . . ?
C11C C10C C15C C20C 96.8(4) . . . . ?
C20C C15C C16C C17C -0.2(7) . . . . ?
C10C C15C C16C C17C 175.0(4) . . . . ?
C15C C16C C17C C18C 1.0(8) . . . . ?
C16C C17C C18C C19C -1.1(8) . . . . ?
C17C C18C C19C C20C 0.5(8) . . . . ?
C16C C15C C20C C19C -0.4(7) . . . . ?
C10C C15C C20C C19C -175.5(4) . . . . ?
C18C C19C C20C C15C 0.3(8) . . . . ?
C8C C9C C21C C26C -169.4(4) . . . . ?
C8C C9C C21C C22C 11.1(6) . . . . ?
C26C C21C C22C C23C -0.1(6) . . . . ?
C9C C21C C22C C23C 179.4(4) . . . . ?
C21C C22C C23C C24C 0.2(7) . . . . ?
C22C C23C C24C C25C -0.1(7) . . . . ?
C23C C24C C25C C26C -0.2(6) . . . . ?
C24C C25C C26C C21C 0.3(6) . . . . ?
C22C C21C C26C C25C -0.1(5) . . . . ?
C9C C21C C26C C25C -179.6(4) . . . . ?
C3C C4C N1C C11C -30.8(5) . . . . ?
C5C C4C N1C C11C 151.3(4) . . . . ?
C3C C4C N1C C7C -175.2(4) . . . . ?
C5C C4C N1C C7C 6.9(5) . . . . ?
C12C C11C N1C C4C -63.7(5) . . . . ?
C10C C11C N1C C4C -176.4(3) . . . . ?
C12C C11C N1C C7C 84.2(4) . . . . ?
C10C C11C N1C C7C -28.5(4) . . . . ?
C8C C7C N1C C4C 174.4(3) . . . . ?
C8C C7C N1C C11C 26.8(4) . . . . ?
C6D C1D C2D C3D -0.6(7) . . . . ?
C1D C2D C3D C4D 0.6(7) . . . . ?
C2D C3D C4D C5D -0.7(6) . . . . ?
C2D C3D C4D N1D -179.2(4) . . . . ?
N1D C4D C5D C6D 179.3(4) . . . . ?
C3D C4D C5D C6D 0.9(6) . . . . ?
C2D C1D C6D C5D 0.7(7) . . . . ?
C4D C5D C6D C1D -0.9(7) . . . . ?
N1D C7D C8D C9D 172.9(4) . . . . ?
N1D C7D C8D C10D -10.0(4) . . . . ?
C7D C8D C9D C21D -1.1(7) . . . . ?
C10D C8D C9D C21D -177.9(4) . . . . ?
C9D C8D C10D C15D -63.6(5) . . . . ?
C7D C8D C10D C15D 119.0(4) . . . . ?
C9D C8D C10D C11D 171.3(3) . . . . ?
C7D C8D C10D C11D -6.1(4) . . . . ?
C9D C8D C10D C14D 63.1(5) . . . . ?
C7D C8D C10D C14D -114.3(4) . . . . ?
C8D C10D C11D N1D 19.9(4) . . . . ?
C15D C10D C11D N1D -106.5(4) . . . . ?
C14D C10D C11D N1D 130.6(3) . . . . ?
C8D C10D C11D C12D -100.1(3) . . . . ?
C15D C10D C11D C12D 133.5(4) . . . . ?
C14D C10D C11D C12D 10.7(4) . . . . ?
N1D C11D C12D C13D -120.1(4) . . . . ?
C10D C11D C12D C13D -5.9(5) . . . . ?
C11D C12D C13D C14D -2.3(6) . . . . ?
C12D C13D C14D O1D -172.5(4) . . . . ?
C12D C13D C14D C10D 9.5(5) . . . . ?
C8D C10D C14D O1D -82.4(5) . . . . ?
C15D C10D C14D O1D 46.1(6) . . . . ?
C11D C10D C14D O1D 169.6(4) . . . . ?
C8D C10D C14D C13D 95.6(4) . . . . ?
C15D C10D C14D C13D -135.9(4) . . . . ?
C11D C10D C14D C13D -12.4(4) . . . . ?
C8D C10D C15D C20D -18.8(5) . . . . ?
C11D C10D C15D C20D 100.5(5) . . . . ?
C14D C10D C15D C20D -142.2(4) . . . . ?
C8D C10D C15D C16D 164.1(3) . . . . ?
C11D C10D C15D C16D -76.7(5) . . . . ?
C14D C10D C15D C16D 40.6(5) . . . . ?
C20D C15D C16D C17D 0.0(6) . . . . ?
C10D C15D C16D C17D 177.2(4) . . . . ?
C15D C16D C17D C18D 0.0(7) . . . . ?
C16D C17D C18D C19D -0.1(8) . . . . ?
C17D C18D C19D C20D 0.1(8) . . . . ?
C16D C15D C20D C19D 0.0(7) . . . . ?
C10D C15D C20D C19D -177.1(4) . . . . ?
C18D C19D C20D C15D -0.1(8) . . . . ?
C8D C9D C21D C22D 1.6(7) . . . . ?
C8D C9D C21D C26D -179.1(4) . . . . ?
C26D C21D C22D C23D 0.0(6) . . . . ?
C9D C21D C22D C23D 179.3(4) . . . . ?
C21D C22D C23D C24D 0.8(7) . . . . ?
C22D C23D C24D C25D -1.0(7) . . . . ?
C23D C24D C25D C26D 0.5(7) . . . . ?
C24D C25D C26D C21D 0.2(7) . . . . ?
C22D C21D C26D C25D -0.5(6) . . . . ?
C9D C21D C26D C25D -179.8(4) . . . . ?
C5D C4D N1D C7D 6.4(6) . . . . ?
C3D C4D N1D C7D -175.2(4) . . . . ?
C5D C4D N1D C11D 152.7(4) . . . . ?
C3D C4D N1D C11D -28.9(5) . . . . ?
C8D C7D N1D C4D 173.3(3) . . . . ?
C8D C7D N1D C11D 23.5(4) . . . . ?
C12D C11D N1D C4D -64.3(5) . . . . ?
C10D C11D N1D C4D -177.6(3) . . . . ?
C12D C11D N1D C7D 85.4(4) . . . . ?
C10D C11D N1D C7D -27.9(4) . . . . ?
