#------------------------------------------------------------------------------
#$Date: 2016-02-20 21:30:07 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/22/2222265.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222265
loop_
_publ_author_name
'Narendra Babu, Shivanagere Nagojappa'
'Abdul Rahim, Aisyah Saad'
'Osman, Hasnah'
'Jebas, Samuel Robinson'
'Fun, Hoong-Kun'
_publ_section_title
;
 4-(But-3-enylamino)-3-nitrobenzoic acid
;
_journal_coeditor_code           CI2814
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1560
_journal_page_last               o1561
_journal_paper_doi               10.1107/S1600536809021692
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C11 H12 N2 O4'
_chemical_formula_moiety         'C11 H12 N2 O4'
_chemical_formula_sum            'C11 H12 N2 O4'
_chemical_formula_weight         236.23
_chemical_name_systematic
;
4-(But-3-enylamino)-3-nitrobenzoic acid
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.632(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            48
_cell_length_a                   13.3461(5)
_cell_length_b                   66.777(3)
_cell_length_c                   15.0195(6)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.02
_cell_measurement_theta_min      2.71
_cell_volume                     13196.9(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       96
_diffrn_reflns_limit_k_min       -96
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            173518
_diffrn_reflns_theta_full        31.13
_diffrn_reflns_theta_max         31.13
_diffrn_reflns_theta_min         0.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.9645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5952
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1837
_refine_ls_number_reflns         21275
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_max_lt       0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1104P)²+13.1603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2130
_reflns_number_gt                16663
_reflns_number_total             21275
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2814.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2222265
_cod_database_fobs_code          2222265
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1A 0.4798(2) -0.00716(5) 0.5335(2) 0.0206(6) Uani d . 1 . .
O O2A 0.4840(2) 0.02449(5) 0.5645(2) 0.0198(6) Uani d . 1 . .
O O3A 0.4556(2) 0.06616(5) 0.1916(2) 0.0225(6) Uani d . 1 . .
H H3AB 0.4501 0.0782 0.1819 0.034 Uiso calc R 1 . .
O O4A 0.4515(2) 0.07584(4) 0.3347(2) 0.0200(6) Uani d . 1 . .
N N1A 0.4905(3) -0.01972(5) 0.3685(2) 0.0154(6) Uani d . 1 . .
H H1AA 0.4904 -0.0234 0.4234 0.018 Uiso calc R 1 . .
N N2A 0.4804(2) 0.01073(5) 0.5092(2) 0.0139(6) Uani d . 1 . .
C C1A 0.4820(3) -0.00012(6) 0.3488(3) 0.0135(7) Uani d . 1 . .
C C2A 0.4790(3) 0.01539(6) 0.4155(3) 0.0127(7) Uani d . 1 . .
C C3A 0.4705(3) 0.03555(6) 0.3914(3) 0.0128(7) Uani d . 1 . .
H H3AA 0.4675 0.0452 0.4355 0.015 Uiso calc R 1 . .
C C4A 0.4666(3) 0.04124(6) 0.3024(3) 0.0136(7) Uani d . 1 . .
C C5A 0.4696(3) 0.02653(6) 0.2357(3) 0.0142(7) Uani d . 1 . .
H H5AA 0.4658 0.0303 0.1756 0.017 Uiso calc R 1 . .
C C6A 0.4781(3) 0.00665(6) 0.2594(3) 0.0157(7) Uani d . 1 . .
H H6AA 0.4814 -0.0028 0.2144 0.019 Uiso calc R 1 . .
C C7A 0.4571(3) 0.06271(6) 0.2777(3) 0.0163(7) Uani d . 1 . .
C C8A 0.4999(3) -0.03516(6) 0.3019(3) 0.0170(7) Uani d . 1 . .
H H8AA 0.5488 -0.0310 0.2644 0.020 Uiso calc R 1 . .
H H8AB 0.4349 -0.0372 0.2631 0.020 Uiso calc R 1 . .
C C9A 0.5352(3) -0.05477(6) 0.3505(3) 0.0225(8) Uani d . 1 . .
H H9AA 0.5494 -0.0645 0.3063 0.027 Uiso calc R 1 . .
H H9AB 0.5978 -0.0523 0.3921 0.027 Uiso calc R 1 . .
C C10A 0.4590(4) -0.06310(6) 0.4006(3) 0.0235(9) Uani d . 1 . .
H H10A 0.3953 -0.0659 0.3674 0.028 Uiso calc R 1 . .
C C11A 0.4722(4) -0.06695(7) 0.4881(3) 0.0264(9) Uani d . 1 . .
H H11A 0.5346 -0.0644 0.5240 0.032 Uiso calc R 1 . .
H H11B 0.4192 -0.0722 0.5136 0.032 Uiso calc R 1 . .
O O1B 0.1456(3) 0.20916(5) 0.1093(2) 0.0339(8) Uani d . 1 . .
O O2B 0.1513(3) 0.18594(5) 0.0112(2) 0.0290(7) Uani d . 1 . .
O O3B 0.1853(3) 0.11707(5) 0.0853(2) 0.0309(8) Uani d . 1 . .
H H3BB 0.1951 0.1051 0.0773 0.046 Uiso calc R 1 . .
O O4B 0.2002(3) 0.10711(5) 0.2301(2) 0.0338(8) Uani d . 1 . .
N N1B 0.1869(3) 0.20140(6) 0.2831(3) 0.0266(8) Uani d . 1 . .
H H1BA 0.1717 0.2107 0.2434 0.032 Uiso calc R 1 . .
N N2B 0.1537(3) 0.19127(6) 0.0896(3) 0.0259(8) Uani d . 1 . .
C C1B 0.1829(3) 0.18234(7) 0.2541(3) 0.0227(9) Uani d . 1 . .
C C2B 0.1676(3) 0.17665(7) 0.1610(3) 0.0218(8) Uani d . 1 . .
C C3B 0.1700(3) 0.15687(7) 0.1344(3) 0.0220(8) Uani d . 1 . .
H H3BA 0.1624 0.1537 0.0733 0.026 Uiso calc R 1 . .
C C4B 0.1837(3) 0.14176(7) 0.1985(3) 0.0247(9) Uani d . 1 . .
C C5B 0.1965(3) 0.14686(7) 0.2908(3) 0.0240(9) Uani d . 1 . .
H H5BA 0.2060 0.1368 0.3343 0.029 Uiso calc R 1 . .
C C6B 0.1952(3) 0.16654(7) 0.3173(3) 0.0253(9) Uani d . 1 . .
H H6BA 0.2027 0.1695 0.3786 0.030 Uiso calc R 1 . .
C C7B 0.1905(3) 0.12053(7) 0.1718(3) 0.0246(9) Uani d . 1 . .
C C8B 0.2151(4) 0.20750(8) 0.3773(3) 0.0308(10) Uani d . 1 . .
H H8BA 0.2706 0.1992 0.4069 0.037 Uiso calc R 1 . .
H H8BB 0.1578 0.2057 0.4086 0.037 Uiso calc R 1 . .
C C9B 0.2469(4) 0.22914(8) 0.3813(4) 0.0347(11) Uani d . 1 . .
H H9BA 0.3024 0.2309 0.3478 0.042 Uiso calc R 1 . .
H H9BB 0.2712 0.2329 0.4436 0.042 Uiso calc R 1 . .
C C10B 0.1595(4) 0.24261(7) 0.3423(3) 0.0286(10) Uani d . 1 . .
H H10B 0.1066 0.2442 0.3749 0.034 Uiso calc R 1 . .
C C11B 0.1537(5) 0.25217(9) 0.2657(4) 0.0429(13) Uani d . 1 . .
H H11C 0.2055 0.2509 0.2316 0.051 Uiso calc R 1 . .
H H11D 0.0978 0.2603 0.2453 0.051 Uiso calc R 1 . .
O O1C 0.4371(3) 0.20715(5) 0.2700(2) 0.0309(8) Uani d . 1 . .
O O2C 0.4437(3) 0.18319(5) 0.3684(2) 0.0276(7) Uani d . 1 . .
O O3C 0.4531(3) 0.11428(5) 0.2970(2) 0.0254(7) Uani d . 1 . .
H H3CB 0.4570 0.1022 0.3063 0.038 Uiso calc R 1 . .
O O4C 0.4392(3) 0.10425(5) 0.1523(2) 0.0272(7) Uani d . 1 . .
N N1C 0.4024(3) 0.19865(6) 0.0965(2) 0.0222(7) Uani d . 1 . .
H H1CA 0.4072 0.2079 0.1367 0.027 Uiso calc R 1 . .
N N2C 0.4381(3) 0.18899(6) 0.2901(3) 0.0222(7) Uani d . 1 . .
C C1C 0.4165(3) 0.17956(6) 0.1254(3) 0.0200(8) Uani d . 1 . .
C C2C 0.4323(3) 0.17402(6) 0.2187(3) 0.0181(7) Uani d . 1 . .
C C3C 0.4406(3) 0.15417(6) 0.2457(3) 0.0181(7) Uani d . 1 . .
H H3CA 0.4494 0.1511 0.3069 0.022 Uiso calc R 1 . .
C C4C 0.4362(3) 0.13885(6) 0.1829(3) 0.0184(7) Uani d . 1 . .
C C5C 0.4237(3) 0.14409(6) 0.0905(3) 0.0190(8) Uani d . 1 . .
H H5CA 0.4219 0.1340 0.0474 0.023 Uiso calc R 1 . .
C C6C 0.4144(3) 0.16358(7) 0.0631(3) 0.0206(8) Uani d . 1 . .
H H6CA 0.4064 0.1665 0.0018 0.025 Uiso calc R 1 . .
C C7C 0.4439(3) 0.11772(6) 0.2093(3) 0.0203(8) Uani d . 1 . .
C C8C 0.3795(4) 0.20470(7) 0.0011(3) 0.0235(9) Uani d . 1 . .
H H8CA 0.3304 0.1956 -0.0321 0.028 Uiso calc R 1 . .
H H8CB 0.4409 0.2043 -0.0255 0.028 Uiso calc R 1 . .
C C9C 0.3365(4) 0.22596(7) -0.0039(3) 0.0257(9) Uani d . 1 . .
H H9CA 0.3147 0.2296 -0.0667 0.031 Uiso calc R 1 . .
H H9CB 0.2774 0.2263 0.0258 0.031 Uiso calc R 1 . .
C C10C 0.4126(4) 0.24106(7) 0.0396(3) 0.0266(9) Uani d . 1 . .
H H10C 0.4656 0.2444 0.0093 0.032 Uiso calc R 1 . .
C C11C 0.4099(5) 0.24996(8) 0.1176(4) 0.0392(12) Uani d . 1 . .
H H11E 0.3580 0.2470 0.1499 0.047 Uiso calc R 1 . .
H H11F 0.4598 0.2592 0.1404 0.047 Uiso calc R 1 . .
O O1D 0.6730(3) 0.17158(5) 0.3481(2) 0.0273(7) Uani d . 1 . .
O O2D 0.6851(3) 0.13975(5) 0.3179(2) 0.0263(7) Uani d . 1 . .
O O3D 0.7302(3) 0.09808(5) 0.6904(2) 0.0242(6) Uani d . 1 . .
H H3DB 0.7386 0.0860 0.6997 0.036 Uiso calc R 1 . .
O O4D 0.7298(2) 0.08858(5) 0.5475(2) 0.0211(6) Uani d . 1 . .
N N1D 0.6674(3) 0.18377(5) 0.5140(3) 0.0239(8) Uani d . 1 . .
H H1DA 0.6628 0.1875 0.4586 0.029 Uiso calc R 1 . .
N N2D 0.6820(3) 0.15353(5) 0.3716(2) 0.0193(7) Uani d . 1 . .
C C1D 0.6813(3) 0.16414(6) 0.5324(3) 0.0191(8) Uani d . 1 . .
C C2D 0.6873(3) 0.14896(7) 0.4670(3) 0.0185(8) Uani d . 1 . .
C C3D 0.7010(3) 0.12866(6) 0.4903(3) 0.0165(7) Uani d . 1 . .
H H3DA 0.7041 0.1191 0.4457 0.020 Uiso calc R 1 . .
C C4D 0.7096(3) 0.12290(6) 0.5797(3) 0.0176(7) Uani d . 1 . .
C C5D 0.7035(3) 0.13769(7) 0.6457(3) 0.0197(8) Uani d . 1 . .
H H5DA 0.7093 0.1339 0.7058 0.024 Uiso calc R 1 . .
C C6D 0.6893(3) 0.15745(7) 0.6238(3) 0.0199(8) Uani d . 1 . .
H H6DA 0.6847 0.1667 0.6692 0.024 Uiso calc R 1 . .
C C7D 0.7249(3) 0.10172(6) 0.6044(3) 0.0191(8) Uani d . 1 . .
C C8D 0.6595(4) 0.19921(7) 0.5817(3) 0.0296(10) Uani d . 1 . .
H H8DA 0.7264 0.2022 0.6153 0.036 Uiso calc R 1 . .
H H8DB 0.6171 0.1945 0.6238 0.036 Uiso calc R 1 . .
C C9D 0.6126(5) 0.21821(8) 0.5334(4) 0.0446(14) Uani d . 1 . .
H H9DA 0.5486 0.2149 0.4954 0.054 Uiso calc R 1 . .
H H9DB 0.5991 0.2280 0.5778 0.054 Uiso calc R 1 . .
C C10D 0.6831(5) 0.22691(9) 0.4773(4) 0.0415(13) Uani d . 1 . .
H H10D 0.7494 0.2296 0.5049 0.050 Uiso calc R 1 . .
C C11D 0.6572(6) 0.23101(10) 0.3901(4) 0.0476(15) Uani d . 1 . .
H H11G 0.5915 0.2284 0.3607 0.057 Uiso calc R 1 . .
H H11H 0.7048 0.2365 0.3584 0.057 Uiso calc R 1 . .
O O1E 0.9368(3) 0.16267(5) 0.5327(2) 0.0292(7) Uani d . 1 . .
O O2E 0.9200(3) 0.19429(5) 0.5618(2) 0.0319(8) Uani d . 1 . .
O O3E 0.8969(3) 0.23643(5) 0.1892(2) 0.0280(7) Uani d . 1 . .
H H3EB 0.8920 0.2485 0.1804 0.042 Uiso calc R 1 . .
O O4E 0.9056(3) 0.24640(5) 0.3334(2) 0.0277(7) Uani d . 1 . .
N N1E 0.9343(3) 0.15003(6) 0.3660(3) 0.0224(7) Uani d . 1 . .
H H1EA 0.9378 0.1462 0.4211 0.027 Uiso calc R 1 . .
N N2E 0.9277(3) 0.18051(6) 0.5081(3) 0.0239(8) Uani d . 1 . .
C C1E 0.9296(3) 0.16985(7) 0.3479(3) 0.0202(8) Uani d . 1 . .
C C2E 0.9259(3) 0.18532(7) 0.4136(3) 0.0206(8) Uani d . 1 . .
C C3E 0.9181(3) 0.20535(7) 0.3901(3) 0.0224(8) Uani d . 1 . .
H H3EA 0.9154 0.2149 0.4345 0.027 Uiso calc R 1 . .
C C4E 0.9143(3) 0.21133(7) 0.3012(3) 0.0245(9) Uani d . 1 . .
C C5E 0.9188(3) 0.19634(7) 0.2340(3) 0.0228(9) Uani d . 1 . .
H H5EA 0.9165 0.2001 0.1741 0.027 Uiso calc R 1 . .
C C6E 0.9265(3) 0.17648(7) 0.2571(3) 0.0230(8) Uani d . 1 . .
H H6EA 0.9299 0.1670 0.2123 0.028 Uiso calc R 1 . .
C C7E 0.9050(3) 0.23280(6) 0.2758(3) 0.0217(8) Uani d . 1 . .
C C8E 0.9334(4) 0.13490(7) 0.2961(3) 0.0271(9) Uani d . 1 . .
H H8EA 0.9950 0.1359 0.2701 0.033 Uiso calc R 1 . .
H H8EB 0.8759 0.1371 0.2484 0.033 Uiso calc R 1 . .
C C9E 0.9262(4) 0.11393(7) 0.3369(3) 0.0298(10) Uani d . 1 . .
H H9EA 0.8621 0.1128 0.3588 0.036 Uiso calc R 1 . .
H H9EB 0.9259 0.1040 0.2895 0.036 Uiso calc R 1 . .
C C10E 1.0104(4) 0.10915(7) 0.4123(4) 0.0310(10) Uani d . 1 . .
H H10E 1.0769 0.1100 0.4017 0.037 Uiso calc R 1 . .
C C11E 0.9950(5) 0.10372(9) 0.4936(4) 0.0404(13) Uani d . 1 . .
H H11I 0.9291 0.1027 0.5058 0.048 Uiso calc R 1 . .
H H11J 1.0500 0.1009 0.5386 0.048 Uiso calc R 1 . .
O O1F 0.1889(3) 0.34007(5) 0.3495(2) 0.0281(7) Uani d . 1 . .
O O2F 0.1725(3) 0.30852(5) 0.3170(2) 0.0294(7) Uani d . 1 . .
O O3F 0.1606(3) 0.26731(5) 0.6860(2) 0.0278(7) Uani d . 1 . .
H H3FB 0.1596 0.2552 0.6942 0.042 Uiso calc R 1 . .
O O4F 0.1696(3) 0.25744(5) 0.5453(2) 0.0277(7) Uani d . 1 . .
N N1F 0.1790(3) 0.35313(5) 0.5138(2) 0.0204(7) Uani d . 1 . .
H H1FA 0.1842 0.3567 0.4597 0.024 Uiso calc R 1 . .
N N2F 0.1788(3) 0.32233(6) 0.3722(3) 0.0236(8) Uani d . 1 . .
C C1F 0.1768(3) 0.33346(6) 0.5321(3) 0.0184(8) Uani d . 1 . .
C C2F 0.1754(3) 0.31797(7) 0.4668(3) 0.0213(8) Uani d . 1 . .
C C3F 0.1717(3) 0.29781(7) 0.4894(3) 0.0222(8) Uani d . 1 . .
H H3FA 0.1704 0.2881 0.4449 0.027 Uiso calc R 1 . .
C C4F 0.1699(4) 0.29217(7) 0.5777(3) 0.0220(8) Uani d . 1 . .
C C5F 0.1712(3) 0.30720(6) 0.6434(3) 0.0214(8) Uani d . 1 . .
H H5FA 0.1688 0.3035 0.7027 0.026 Uiso calc R 1 . .
C C6F 0.1758(3) 0.32710(6) 0.6230(3) 0.0187(8) Uani d . 1 . .
H H6FA 0.1782 0.3366 0.6686 0.022 Uiso calc R 1 . .
C C7F 0.1671(3) 0.27088(6) 0.6022(3) 0.0203(8) Uani d . 1 . .
C C8F 0.1731(3) 0.36891(6) 0.5800(3) 0.0224(8) Uani d . 1 . .
H H8FA 0.2385 0.3704 0.6188 0.027 Uiso calc R 1 . .
H H8FB 0.1232 0.3654 0.6175 0.027 Uiso calc R 1 . .
C C9F 0.1428(3) 0.38856(6) 0.5307(3) 0.0206(8) Uani d . 1 . .
H H9FA 0.0798 0.3866 0.4890 0.025 Uiso calc R 1 . .
H H9FB 0.1309 0.3986 0.5743 0.025 Uiso calc R 1 . .
C C10F 0.2228(4) 0.39591(7) 0.4798(3) 0.0242(9) Uani d . 1 . .
H H10F 0.2876 0.3980 0.5123 0.029 Uiso calc R 1 . .
C C11F 0.2083(4) 0.39967(7) 0.3924(4) 0.0292(10) Uani d . 1 . .
H H11K 0.1444 0.3978 0.3577 0.035 Uiso calc R 1 . .
H H11L 0.2619 0.4042 0.3654 0.035 Uiso calc R 1 . .
O O1G 0.4258(3) 0.32758(5) 0.5320(2) 0.0301(7) Uani d . 1 . .
O O2G 0.4339(3) 0.35946(5) 0.5614(2) 0.0287(7) Uani d . 1 . .
O O4G 0.4637(2) 0.40970(5) 0.3370(2) 0.0236(7) Uani d . 1 . .
O O3G 0.4661(3) 0.39941(5) 0.1950(2) 0.0291(7) Uani d . 1 . .
H H3GB 0.4708 0.4115 0.1868 0.044 Uiso calc R 1 . .
N N1G 0.4256(3) 0.31428(6) 0.3676(3) 0.0261(8) Uani d . 1 . .
H H1GA 0.4226 0.3109 0.4222 0.031 Uiso calc R 1 . .
N N2G 0.4334(3) 0.34537(6) 0.5087(2) 0.0228(7) Uani d . 1 . .
C C1G 0.4356(3) 0.33379(7) 0.3488(3) 0.0221(8) Uani d . 1 . .
C C2G 0.4396(3) 0.34948(6) 0.4150(3) 0.0194(8) Uani d . 1 . .
C C3G 0.4483(3) 0.36957(6) 0.3917(3) 0.0189(8) Uani d . 1 . .
H H3GA 0.4510 0.3795 0.4356 0.023 Uiso calc R 1 . .
C C4G 0.4528(3) 0.37475(7) 0.3034(3) 0.0206(8) Uani d . 1 . .
C C5G 0.4492(3) 0.35973(7) 0.2371(3) 0.0223(8) Uani d . 1 . .
H H5GA 0.4524 0.3633 0.1777 0.027 Uiso calc R 1 . .
C C6G 0.4412(3) 0.34012(7) 0.2590(3) 0.0233(8) Uani d . 1 . .
H H6GA 0.4392 0.3305 0.2140 0.028 Uiso calc R 1 . .
C C7G 0.4614(3) 0.39604(7) 0.2795(3) 0.0220(8) Uani d . 1 . .
C C8G 0.4195(5) 0.29851(8) 0.2980(3) 0.0348(11) Uani d . 1 . .
H H8GA 0.4837 0.2975 0.2762 0.042 Uiso calc R 1 . .
H H8GB 0.3669 0.3018 0.2473 0.042 Uiso calc R 1 . .
C C9G 0.3948(6) 0.27852(10) 0.3394(5) 0.0552(17) Uani d . 1 . .
H H9GA 0.3293 0.2796 0.3589 0.066 Uiso calc R 1 . .
H H9GB 0.3898 0.2682 0.2937 0.066 Uiso calc R 1 . .
C C10G 0.4694(6) 0.27285(10) 0.4144(5) 0.0537(17) Uani d . 1 . .
H H10G 0.5371 0.2724 0.4069 0.064 Uiso calc R 1 . .
C C11G 0.4460(7) 0.26813(10) 0.4959(5) 0.0580(19) Uani d . 1 . .
H H11M 0.3787 0.2685 0.5048 0.070 Uiso calc R 1 . .
H H11N 0.4971 0.2645 0.5431 0.070 Uiso calc R 1 . .
O O1H 0.6949(2) 0.37269(5) 0.1115(2) 0.0233(6) Uani d . 1 . .
O O2H 0.6687(3) 0.34912(5) 0.0112(2) 0.0277(7) Uani d . 1 . .
O O3H 0.6506(3) 0.28037(5) 0.0834(2) 0.0298(7) Uani d . 1 . .
H H3HB 0.6456 0.2683 0.0745 0.045 Uiso calc R 1 . .
O O4H 0.6609(3) 0.27052(5) 0.2283(2) 0.0310(8) Uani d . 1 . .
N N1H 0.7181(3) 0.36459(5) 0.2845(3) 0.0197(7) Uani d . 1 . .
H H1HA 0.7174 0.3739 0.2447 0.024 Uiso calc R 1 . .
N N2H 0.6824(3) 0.35480(5) 0.0906(2) 0.0185(7) Uani d . 1 . .
C C1H 0.7002(3) 0.34570(6) 0.2547(3) 0.0170(7) Uani d . 1 . .
C C2H 0.6824(3) 0.34006(6) 0.1616(3) 0.0185(7) Uani d . 1 . .
C C3H 0.6687(3) 0.32022(7) 0.1345(3) 0.0216(8) Uani d . 1 . .
H H3HA 0.6590 0.3170 0.0734 0.026 Uiso calc R 1 . .
C C4H 0.6694(3) 0.30522(6) 0.1979(3) 0.0215(8) Uani d . 1 . .
C C5H 0.6843(3) 0.31012(7) 0.2905(3) 0.0223(8) Uani d . 1 . .
H H5HA 0.6846 0.3000 0.3332 0.027 Uiso calc R 1 . .
C C6H 0.6984(3) 0.32972(6) 0.3180(3) 0.0199(8) Uani d . 1 . .
H H6HA 0.7071 0.3327 0.3794 0.024 Uiso calc R 1 . .
C C7H 0.6595(4) 0.28398(6) 0.1702(3) 0.0247(9) Uani d . 1 . .
C C8H 0.7385(3) 0.37048(7) 0.3792(3) 0.0223(8) Uani d . 1 . .
H H8HA 0.7837 0.3609 0.4138 0.027 Uiso calc R 1 . .
H H8HB 0.6756 0.3709 0.4035 0.027 Uiso calc R 1 . .
C C9H 0.7880(3) 0.39128(6) 0.3861(3) 0.0200(8) Uani d . 1 . .
H H9HA 0.8056 0.3950 0.4492 0.024 Uiso calc R 1 . .
H H9HB 0.8503 0.3908 0.3608 0.024 Uiso calc R 1 . .
C C10H 0.7186(3) 0.40677(6) 0.3371(3) 0.0210(8) Uani d . 1 . .
H H10H 0.6651 0.4113 0.3642 0.025 Uiso calc R 1 . .
C C11H 0.7283(4) 0.41445(8) 0.2579(4) 0.0310(10) Uani d . 1 . .
H H11O 0.7810 0.4103 0.2289 0.037 Uiso calc R 1 . .
H H11P 0.6824 0.4240 0.2311 0.037 Uiso calc R 1 . .
O O1I 0.9871(3) 0.37631(5) 0.2729(2) 0.0249(7) Uani d . 1 . .
O O2I 0.9665(2) 0.35322(5) 0.3704(2) 0.0252(7) Uani d . 1 . .
O O3I 0.9224(3) 0.28461(5) 0.2946(2) 0.0305(8) Uani d . 1 . .
H H3IB 0.9173 0.2726 0.3031 0.046 Uiso calc R 1 . .
O O4I 0.8981(3) 0.27468(5) 0.1495(2) 0.0325(8) Uani d . 1 . .
N N1I 0.9359(3) 0.36902(5) 0.0990(2) 0.0185(7) Uani d . 1 . .
H H1IA 0.9568 0.3781 0.1385 0.022 Uiso calc R 1 . .
N N2I 0.9692(3) 0.35869(5) 0.2916(2) 0.0180(7) Uani d . 1 . .
C C1I 0.9348(3) 0.34994(6) 0.1276(3) 0.0187(8) Uani d . 1 . .
C C2I 0.9492(3) 0.34421(6) 0.2196(3) 0.0185(8) Uani d . 1 . .
C C3I 0.9418(3) 0.32425(6) 0.2460(3) 0.0193(8) Uani d . 1 . .
H H3IA 0.9500 0.3210 0.3070 0.023 Uiso calc R 1 . .
C C4I 0.9222(3) 0.30932(6) 0.1815(3) 0.0200(8) Uani d . 1 . .
C C5I 0.9102(3) 0.31459(7) 0.0897(3) 0.0238(9) Uani d . 1 . .
H H5IA 0.8977 0.3046 0.0461 0.029 Uiso calc R 1 . .
C C6I 0.9163(3) 0.33419(7) 0.0627(3) 0.0216(8) Uani d . 1 . .
H H6IA 0.9084 0.3372 0.0015 0.026 Uiso calc R 1 . .
C C7I 0.9145(4) 0.28810(7) 0.2073(3) 0.0242(9) Uani d . 1 . .
C C8I 0.9044(3) 0.37542(7) 0.0059(3) 0.0220(8) Uani d . 1 . .
H H8IA 0.8448 0.3679 -0.0214 0.026 Uiso calc R 1 . .
H H8IB 0.9584 0.3728 -0.0285 0.026 Uiso calc R 1 . .
C C9I 0.8800(3) 0.39791(6) 0.0041(3) 0.0222(8) Uani d . 1 . .
H H9IA 0.8532 0.4019 -0.0573 0.027 Uiso calc R 1 . .
H H9IB 0.8280 0.4004 0.0408 0.027 Uiso calc R 1 . .
C C10I 0.9712(3) 0.41012(7) 0.0385(3) 0.0235(9) Uani d . 1 . .
H H10I 1.0231 0.4104 0.0043 0.028 Uiso calc R 1 . .
C C11I 0.9845(4) 0.42081(8) 0.1151(4) 0.0301(10) Uani d . 1 . .
H H11Q 0.9343 0.4209 0.1512 0.036 Uiso calc R 1 . .
H H11R 1.0440 0.4281 0.1321 0.036 Uiso calc R 1 . .
O O1J 0.6912(2) -0.04212(5) 0.6067(2) 0.0218(6) Uani d . 1 . .
O O2J 0.7066(2) -0.01889(5) 0.5094(2) 0.0202(6) Uani d . 1 . .
O O3J 0.7274(3) 0.05019(5) 0.5851(2) 0.0235(6) Uani d . 1 . .
H H3JB 0.7294 0.0623 0.5767 0.035 Uiso calc R 1 . .
O O4J 0.7450(3) 0.05988(5) 0.7296(2) 0.0254(7) Uani d . 1 . .
N N1J 0.7383(3) -0.03462(5) 0.7804(2) 0.0166(6) Uani d . 1 . .
H H1JA 0.7226 -0.0438 0.7405 0.020 Uiso calc R 1 . .
N N2J 0.7042(2) -0.02428(5) 0.5882(2) 0.0153(6) Uani d . 1 . .
C C1J 0.7335(3) -0.01560(6) 0.7525(2) 0.0115(6) Uani d . 1 . .
C C2J 0.7178(3) -0.00976(6) 0.6585(2) 0.0129(7) Uani d . 1 . .
C C3J 0.7194(3) 0.01032(6) 0.6330(3) 0.0142(7) Uani d . 1 . .
H H3JA 0.7106 0.0136 0.5721 0.017 Uiso calc R 1 . .
C C4J 0.7341(3) 0.02532(6) 0.6973(3) 0.0156(7) Uani d . 1 . .
C C5J 0.7469(3) 0.02006(6) 0.7898(3) 0.0163(7) Uani d . 1 . .
H H5JA 0.7555 0.0301 0.8334 0.020 Uiso calc R 1 . .
C C6J 0.7468(3) 0.00046(6) 0.8159(3) 0.0160(7) Uani d . 1 . .
H H6JA 0.7556 -0.0025 0.8772 0.019 Uiso calc R 1 . .
C C7J 0.7362(3) 0.04660(6) 0.6716(3) 0.0166(7) Uani d . 1 . .
C C8J 0.7683(3) -0.04080(7) 0.8742(3) 0.0208(8) Uani d . 1 . .
H H8JA 0.7124 -0.0388 0.9070 0.025 Uiso calc R 1 . .
H H8JB 0.8256 -0.0328 0.9028 0.025 Uiso calc R 1 . .
C C9J 0.7975(3) -0.06297(6) 0.8762(3) 0.0208(8) Uani d . 1 . .
H H9JA 0.8509 -0.0649 0.8405 0.025 Uiso calc R 1 . .
H H9JB 0.8241 -0.0668 0.9379 0.025 Uiso calc R 1 . .
C C10J 0.7098(3) -0.07612(7) 0.8404(3) 0.0247(9) Uani d . 1 . .
H H10J 0.6582 -0.0771 0.8748 0.030 Uiso calc R 1 . .
C C11J 0.6981(4) -0.08646(8) 0.7652(4) 0.0336(11) Uani d . 1 . .
H H11S 0.7476 -0.0860 0.7284 0.040 Uiso calc R 1 . .
H H11T 0.6403 -0.0943 0.7486 0.040 Uiso calc R 1 . .
O O1K 0.4841(2) 0.53994(5) 0.2662(2) 0.0248(7) Uani d . 1 . .
O O2K 0.4993(3) 0.51635(5) 0.3670(2) 0.0246(7) Uani d . 1 . .
O O3K 0.4947(3) 0.44726(5) 0.2956(2) 0.0264(7) Uani d . 1 . .
H H3KB 0.4958 0.4351 0.3047 0.040 Uiso calc R 1 . .
O O4K 0.4824(3) 0.43708(5) 0.1518(3) 0.0308(8) Uani d . 1 . .
N N1K 0.4536(3) 0.53129(5) 0.0940(2) 0.0175(7) Uani d . 1 . .
H H1KA 0.4580 0.5406 0.1340 0.021 Uiso calc R 1 . .
N N2K 0.4897(2) 0.52186(6) 0.2871(2) 0.0169(6) Uani d . 1 . .
C C1K 0.4668(3) 0.51243(6) 0.1231(3) 0.0147(7) Uani d . 1 . .
C C2K 0.4841(3) 0.50701(6) 0.2170(3) 0.0156(7) Uani d . 1 . .
C C3K 0.4928(3) 0.48703(6) 0.2444(3) 0.0151(7) Uani d . 1 . .
H H3KA 0.5037 0.4840 0.3057 0.018 Uiso calc R 1 . .
C C4K 0.4854(3) 0.47175(6) 0.1821(3) 0.0167(7) Uani d . 1 . .
C C5K 0.4724(3) 0.47678(6) 0.0893(3) 0.0176(7) Uani d . 1 . .
H H5KA 0.4694 0.4666 0.0466 0.021 Uiso calc R 1 . .
C C6K 0.4642(3) 0.49629(6) 0.0614(2) 0.0158(7) Uani d . 1 . .
H H6KA 0.4568 0.4991 -0.0001 0.019 Uiso calc R 1 . .
C C7K 0.4884(3) 0.45065(7) 0.2100(3) 0.0191(8) Uani d . 1 . .
C C8K 0.4319(3) 0.53727(6) -0.0015(3) 0.0183(7) Uani d . 1 . .
H H8KA 0.3837 0.5280 -0.0351 0.022 Uiso calc R 1 . .
H H8KB 0.4939 0.5369 -0.0272 0.022 Uiso calc R 1 . .
C C9K 0.3878(3) 0.55848(7) -0.0079(3) 0.0213(8) Uani d . 1 . .
H H9KA 0.3693 0.5622 -0.0710 0.026 Uiso calc R 1 . .
H H9KB 0.3266 0.5587 0.0190 0.026 Uiso calc R 1 . .
C C10K 0.4616(3) 0.57339(7) 0.0388(3) 0.0264(9) Uani d . 1 . .
H H10K 0.5154 0.5772 0.0103 0.032 Uiso calc R 1 . .
C C11K 0.4558(4) 0.58158(8) 0.1179(4) 0.0353(11) Uani d . 1 . .
H H11U 0.4030 0.5781 0.1482 0.042 Uiso calc R 1 . .
H H11V 0.5046 0.5908 0.1433 0.042 Uiso calc R 1 . .
O O1L 0.2305(3) -0.00317(5) -0.1522(2) 0.0248(7) Uani d . 1 . .
O O2L 0.2347(3) 0.02862(5) -0.1806(2) 0.0273(7) Uani d . 1 . .
O O4L 0.2148(2) 0.07949(5) 0.0451(2) 0.0256(7) Uani d . 1 . .
O O3L 0.2203(3) 0.06950(5) 0.1883(2) 0.0277(7) Uani d . 1 . .
H H3LB 0.2187 0.0816 0.1966 0.042 Uiso calc R 1 . .
N N1L 0.2342(3) -0.01613(5) 0.0147(2) 0.0182(7) Uani d . 1 . .
H H1LA 0.2352 -0.0198 -0.0401 0.022 Uiso calc R 1 . .
N N2L 0.2309(3) 0.01460(5) -0.1266(2) 0.0182(7) Uani d . 1 . .
C C1L 0.2281(3) 0.00347(6) 0.0321(3) 0.0161(7) Uani d . 1 . .
C C2L 0.2269(3) 0.01911(6) -0.0334(3) 0.0166(7) Uani d . 1 . .
C C3L 0.2234(3) 0.03931(6) -0.0102(3) 0.0177(8) Uani d . 1 . .
H H3LA 0.2223 0.0491 -0.0543 0.021 Uiso calc R 1 . .
C C4L 0.2214(3) 0.04480(6) 0.0785(3) 0.0160(7) Uani d . 1 . .
C C5L 0.2211(3) 0.02969(6) 0.1438(3) 0.0179(8) Uani d . 1 . .
H H5LA 0.2185 0.0333 0.2032 0.021 Uiso calc R 1 . .
C C6L 0.2246(3) 0.00993(7) 0.1218(3) 0.0188(8) Uani d . 1 . .
H H6LA 0.2247 0.0004 0.1669 0.023 Uiso calc R 1 . .
C C7L 0.2189(3) 0.06601(6) 0.1037(3) 0.0184(7) Uani d . 1 . .
C C8L 0.2391(3) -0.03163(7) 0.0840(3) 0.0217(8) Uani d . 1 . .
H H8LA 0.1769 -0.0315 0.1094 0.026 Uiso calc R 1 . .
H H8LB 0.2954 -0.0289 0.1322 0.026 Uiso calc R 1 . .
C C9L 0.2532(4) -0.05211(7) 0.0439(3) 0.0291(10) Uani d . 1 . .
H H9LA 0.3177 -0.0523 0.0222 0.035 Uiso calc R 1 . .
H H9LB 0.2563 -0.0621 0.0912 0.035 Uiso calc R 1 . .
C C10L 0.1710(4) -0.05764(8) -0.0316(4) 0.0318(11) Uani d . 1 . .
H H10L 0.1049 -0.0579 -0.0197 0.038 Uiso calc R 1 . .
C C11L 0.1844(5) -0.06217(9) -0.1135(4) 0.0395(13) Uani d . 1 . .
H H11W 0.2495 -0.0621 -0.1281 0.047 Uiso calc R 1 . .
H H11X 0.1290 -0.0655 -0.1572 0.047 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7A O3A H3AB . . 109.5 ?
C1A N1A C8A . . 123.5(3) ?
C1A N1A H1AA . . 118.2 ?
C8A N1A H1AA . . 118.2 ?
O2A N2A O1A . . 121.1(3) ?
O2A N2A C2A . . 119.3(3) ?
O1A N2A C2A . . 119.6(3) ?
N1A C1A C6A . . 120.7(4) ?
N1A C1A C2A . . 123.9(4) ?
C6A C1A C2A . . 115.4(3) ?
C3A C2A N2A . . 116.7(3) ?
C3A C2A C1A . . 121.6(4) ?
N2A C2A C1A . . 121.7(3) ?
C4A C3A C2A . . 120.3(3) ?
C4A C3A H3AA . . 119.9 ?
C2A C3A H3AA . . 119.9 ?
C3A C4A C5A . . 119.7(3) ?
C3A C4A C7A . . 119.8(3) ?
C5A C4A C7A . . 120.5(3) ?
C6A C5A C4A . . 120.0(4) ?
C6A C5A H5AA . . 120.0 ?
C4A C5A H5AA . . 120.0 ?
C5A C6A C1A . . 123.0(4) ?
C5A C6A H6AA . . 118.5 ?
C1A C6A H6AA . . 118.5 ?
O4A C7A O3A . . 124.5(4) ?
O4A C7A C4A . . 121.7(4) ?
O3A C7A C4A . . 113.8(3) ?
N1A C8A C9A . . 109.4(3) ?
N1A C8A H8AA . . 109.8 ?
C9A C8A H8AA . . 109.8 ?
N1A C8A H8AB . . 109.8 ?
C9A C8A H8AB . . 109.8 ?
H8AA C8A H8AB . . 108.2 ?
C10A C9A C8A . . 112.5(4) ?
C10A C9A H9AA . . 109.1 ?
C8A C9A H9AA . . 109.1 ?
C10A C9A H9AB . . 109.1 ?
C8A C9A H9AB . . 109.1 ?
H9AA C9A H9AB . . 107.8 ?
C11A C10A C9A . . 126.4(5) ?
C11A C10A H10A . . 116.8 ?
C9A C10A H10A . . 116.8 ?
C10A C11A H11A . . 120.0 ?
C10A C11A H11B . . 120.0 ?
H11A C11A H11B . . 120.0 ?
C7B O3B H3BB . . 109.5 ?
C1B N1B C8B . . 124.7(4) ?
C1B N1B H1BA . . 117.7 ?
C8B N1B H1BA . . 117.7 ?
O2B N2B O1B . . 121.4(4) ?
O2B N2B C2B . . 119.9(4) ?
O1B N2B C2B . . 118.7(4) ?
N1B C1B C6B . . 119.8(4) ?
N1B C1B C2B . . 124.1(4) ?
C6B C1B C2B . . 116.2(4) ?
C3B C2B C1B . . 122.0(4) ?
C3B C2B N2B . . 116.1(4) ?
C1B C2B N2B . . 121.9(4) ?
C2B C3B C4B . . 120.1(4) ?
C2B C3B H3BA . . 119.9 ?
C4B C3B H3BA . . 119.9 ?
C3B C4B C5B . . 119.2(4) ?
C3B C4B C7B . . 121.1(4) ?
C5B C4B C7B . . 119.6(4) ?
C6B C5B C4B . . 120.7(4) ?
C6B C5B H5BA . . 119.7 ?
C4B C5B H5BA . . 119.7 ?
C5B C6B C1B . . 121.8(4) ?
C5B C6B H6BA . . 119.1 ?
C1B C6B H6BA . . 119.1 ?
O4B C7B O3B . . 123.6(4) ?
O4B C7B C4B . . 120.2(4) ?
O3B C7B C4B . . 116.2(4) ?
N1B C8B C9B . . 109.4(4) ?
N1B C8B H8BA . . 109.8 ?
C9B C8B H8BA . . 109.8 ?
N1B C8B H8BB . . 109.8 ?
C9B C8B H8BB . . 109.8 ?
H8BA C8B H8BB . . 108.2 ?
C8B C9B C10B . . 111.2(4) ?
C8B C9B H9BA . . 109.4 ?
C10B C9B H9BA . . 109.4 ?
C8B C9B H9BB . . 109.4 ?
C10B C9B H9BB . . 109.4 ?
H9BA C9B H9BB . . 108.0 ?
C11B C10B C9B . . 124.1(5) ?
C11B C10B H10B . . 118.0 ?
C9B C10B H10B . . 118.0 ?
C10B C11B H11C . . 120.0 ?
C10B C11B H11D . . 120.0 ?
H11C C11B H11D . . 120.0 ?
C7C O3C H3CB . . 109.5 ?
C1C N1C C8C . . 124.6(4) ?
C1C N1C H1CA . . 117.7 ?
C8C N1C H1CA . . 117.7 ?
O2C N2C O1C . . 122.3(4) ?
O2C N2C C2C . . 118.4(4) ?
O1C N2C C2C . . 119.3(4) ?
N1C C1C C6C . . 120.8(4) ?
N1C C1C C2C . . 123.3(4) ?
C6C C1C C2C . . 115.8(4) ?
C3C C2C C1C . . 121.7(4) ?
C3C C2C N2C . . 116.6(4) ?
C1C C2C N2C . . 121.6(4) ?
C2C C3C C4C . . 121.0(4) ?
C2C C3C H3CA . . 119.5 ?
C4C C3C H3CA . . 119.5 ?
C3C C4C C5C . . 118.0(4) ?
C3C C4C C7C . . 122.2(4) ?
C5C C4C C7C . . 119.8(4) ?
C6C C5C C4C . . 121.5(4) ?
C6C C5C H5CA . . 119.3 ?
C4C C5C H5CA . . 119.3 ?
C5C C6C C1C . . 121.9(4) ?
C5C C6C H6CA . . 119.0 ?
C1C C6C H6CA . . 119.0 ?
O4C C7C O3C . . 123.3(4) ?
O4C C7C C4C . . 121.3(4) ?
O3C C7C C4C . . 115.4(4) ?
N1C C8C C9C . . 108.6(4) ?
N1C C8C H8CA . . 110.0 ?
C9C C8C H8CA . . 110.0 ?
N1C C8C H8CB . . 110.0 ?
C9C C8C H8CB . . 110.0 ?
H8CA C8C H8CB . . 108.4 ?
C10C C9C C8C . . 112.4(4) ?
C10C C9C H9CA . . 109.1 ?
C8C C9C H9CA . . 109.1 ?
C10C C9C H9CB . . 109.1 ?
C8C C9C H9CB . . 109.1 ?
H9CA C9C H9CB . . 107.8 ?
C11C C10C C9C . . 124.9(5) ?
C11C C10C H10C . . 117.6 ?
C9C C10C H10C . . 117.6 ?
C10C C11C H11E . . 120.0 ?
C10C C11C H11F . . 120.0 ?
H11E C11C H11F . . 120.0 ?
C7D O3D H3DB . . 109.5 ?
C1D N1D C8D . . 124.5(4) ?
C1D N1D H1DA . . 117.8 ?
C8D N1D H1DA . . 117.8 ?
O2D N2D O1D . . 123.1(4) ?
O2D N2D C2D . . 119.2(4) ?
O1D N2D C2D . . 117.7(3) ?
N1D C1D C2D . . 124.9(4) ?
N1D C1D C6D . . 119.2(4) ?
C2D C1D C6D . . 115.9(4) ?
C3D C2D C1D . . 122.3(4) ?
C3D C2D N2D . . 115.5(4) ?
C1D C2D N2D . . 122.1(4) ?
C4D C3D C2D . . 119.8(4) ?
C4D C3D H3DA . . 120.1 ?
C2D C3D H3DA . . 120.1 ?
C3D C4D C5D . . 118.8(4) ?
C3D C4D C7D . . 119.9(4) ?
C5D C4D C7D . . 121.2(4) ?
C6D C5D C4D . . 122.0(4) ?
C6D C5D H5DA . . 119.0 ?
C4D C5D H5DA . . 119.0 ?
C5D C6D C1D . . 121.1(4) ?
C5D C6D H6DA . . 119.4 ?
C1D C6D H6DA . . 119.4 ?
O4D C7D O3D . . 123.5(4) ?
O4D C7D C4D . . 122.1(4) ?
O3D C7D C4D . . 114.3(4) ?
N1D C8D C9D . . 108.9(4) ?
N1D C8D H8DA . . 109.9 ?
C9D C8D H8DA . . 109.9 ?
N1D C8D H8DB . . 109.9 ?
C9D C8D H8DB . . 109.9 ?
H8DA C8D H8DB . . 108.3 ?
C10D C9D C8D . . 110.1(5) ?
C10D C9D H9DA . . 109.6 ?
C8D C9D H9DA . . 109.6 ?
C10D C9D H9DB . . 109.6 ?
C8D C9D H9DB . . 109.6 ?
H9DA C9D H9DB . . 108.2 ?
C11D C10D C9D . . 123.8(6) ?
C11D C10D H10D . . 118.1 ?
C9D C10D H10D . . 118.1 ?
C10D C11D H11G . . 120.0 ?
C10D C11D H11H . . 120.0 ?
H11G C11D H11H . . 120.0 ?
C7E O3E H3EB . . 109.5 ?
C1E N1E C8E . . 122.8(4) ?
C1E N1E H1EA . . 118.6 ?
C8E N1E H1EA . . 118.6 ?
O2E N2E O1E . . 122.2(4) ?
O2E N2E C2E . . 118.8(4) ?
O1E N2E C2E . . 119.0(4) ?
N1E C1E C6E . . 119.3(4) ?
N1E C1E C2E . . 125.0(4) ?
C6E C1E C2E . . 115.8(4) ?
C3E C2E C1E . . 122.0(4) ?
C3E C2E N2E . . 116.9(4) ?
C1E C2E N2E . . 121.1(4) ?
C2E C3E C4E . . 121.0(4) ?
C2E C3E H3EA . . 119.5 ?
C4E C3E H3EA . . 119.5 ?
C3E C4E C5E . . 118.6(4) ?
C3E C4E C7E . . 121.0(4) ?
C5E C4E C7E . . 120.4(4) ?
C6E C5E C4E . . 120.6(4) ?
C6E C5E H5EA . . 119.7 ?
C4E C5E H5EA . . 119.7 ?
C5E C6E C1E . . 122.1(4) ?
C5E C6E H6EA . . 119.0 ?
C1E C6E H6EA . . 119.0 ?
O4E C7E O3E . . 122.8(4) ?
O4E C7E C4E . . 122.1(4) ?
O3E C7E C4E . . 115.1(4) ?
N1E C8E C9E . . 109.8(4) ?
N1E C8E H8EA . . 109.7 ?
C9E C8E H8EA . . 109.7 ?
N1E C8E H8EB . . 109.7 ?
C9E C8E H8EB . . 109.7 ?
H8EA C8E H8EB . . 108.2 ?
C10E C9E C8E . . 114.1(4) ?
C10E C9E H9EA . . 108.7 ?
C8E C9E H9EA . . 108.7 ?
C10E C9E H9EB . . 108.7 ?
C8E C9E H9EB . . 108.7 ?
H9EA C9E H9EB . . 107.6 ?
C11E C10E C9E . . 123.1(5) ?
C11E C10E H10E . . 118.4 ?
C9E C10E H10E . . 118.4 ?
C10E C11E H11I . . 120.0 ?
C10E C11E H11J . . 120.0 ?
H11I C11E H11J . . 120.0 ?
C7F O3F H3FB . . 109.5 ?
C1F N1F C8F . . 124.2(4) ?
C1F N1F H1FA . . 117.9 ?
C8F N1F H1FA . . 117.9 ?
O2F N2F O1F . . 121.7(4) ?
O2F N2F C2F . . 119.7(4) ?
O1F N2F C2F . . 118.6(4) ?
N1F C1F C2F . . 124.6(4) ?
N1F C1F C6F . . 119.3(4) ?
C2F C1F C6F . . 116.1(4) ?
C3F C2F C1F . . 122.1(4) ?
C3F C2F N2F . . 116.1(4) ?
C1F C2F N2F . . 121.8(4) ?
C4F C3F C2F . . 120.3(4) ?
C4F C3F H3FA . . 119.8 ?
C2F C3F H3FA . . 119.8 ?
C3F C4F C5F . . 118.6(4) ?
C3F C4F C7F . . 120.6(4) ?
C5F C4F C7F . . 120.8(4) ?
C6F C5F C4F . . 122.2(4) ?
C6F C5F H5FA . . 118.9 ?
C4F C5F H5FA . . 118.9 ?
C5F C6F C1F . . 120.6(4) ?
C5F C6F H6FA . . 119.7 ?
C1F C6F H6FA . . 119.7 ?
O4F C7F O3F . . 123.2(4) ?
O4F C7F C4F . . 121.4(4) ?
O3F C7F C4F . . 115.4(4) ?
N1F C8F C9F . . 109.3(3) ?
N1F C8F H8FA . . 109.8 ?
C9F C8F H8FA . . 109.8 ?
N1F C8F H8FB . . 109.8 ?
C9F C8F H8FB . . 109.8 ?
H8FA C8F H8FB . . 108.3 ?
C10F C9F C8F . . 112.1(4) ?
C10F C9F H9FA . . 109.2 ?
C8F C9F H9FA . . 109.2 ?
C10F C9F H9FB . . 109.2 ?
C8F C9F H9FB . . 109.2 ?
H9FA C9F H9FB . . 107.9 ?
C11F C10F C9F . . 125.0(4) ?
C11F C10F H10F . . 117.5 ?
C9F C10F H10F . . 117.5 ?
C10F C11F H11K . . 120.0 ?
C10F C11F H11L . . 120.0 ?
H11K C11F H11L . . 120.0 ?
C7G O3G H3GB . . 109.5 ?
C1G N1G C8G . . 122.6(4) ?
C1G N1G H1GA . . 118.7 ?
C8G N1G H1GA . . 118.7 ?
O2G N2G O1G . . 122.7(4) ?
O2G N2G C2G . . 119.1(4) ?
O1G N2G C2G . . 118.3(4) ?
N1G C1G C6G . . 120.5(4) ?
N1G C1G C2G . . 123.7(4) ?
C6G C1G C2G . . 115.8(4) ?
C3G C2G C1G . . 121.5(4) ?
C3G C2G N2G . . 116.5(4) ?
C1G C2G N2G . . 122.1(4) ?
C4G C3G C2G . . 120.0(4) ?
C4G C3G H3GA . . 120.0 ?
C2G C3G H3GA . . 120.0 ?
C3G C4G C5G . . 119.9(4) ?
C3G C4G C7G . . 119.5(4) ?
C5G C4G C7G . . 120.5(4) ?
C6G C5G C4G . . 120.6(4) ?
C6G C5G H5GA . . 119.7 ?
C4G C5G H5GA . . 119.7 ?
C5G C6G C1G . . 122.2(4) ?
C5G C6G H6GA . . 118.9 ?
C1G C6G H6GA . . 118.9 ?
O4G C7G O3G . . 123.1(4) ?
O4G C7G C4G . . 121.8(4) ?
O3G C7G C4G . . 115.0(4) ?
N1G C8G C9G . . 108.9(4) ?
N1G C8G H8GA . . 109.9 ?
C9G C8G H8GA . . 109.9 ?
N1G C8G H8GB . . 109.9 ?
C9G C8G H8GB . . 109.9 ?
H8GA C8G H8GB . . 108.3 ?
C10G C9G C8G . . 112.6(6) ?
C10G C9G H9GA . . 109.1 ?
C8G C9G H9GA . . 109.1 ?
C10G C9G H9GB . . 109.1 ?
C8G C9G H9GB . . 109.1 ?
H9GA C9G H9GB . . 107.8 ?
C11G C10G C9G . . 122.8(8) ?
C11G C10G H10G . . 118.6 ?
C9G C10G H10G . . 118.6 ?
C10G C11G H11M . . 120.0 ?
C10G C11G H11N . . 120.0 ?
H11M C11G H11N . . 120.0 ?
C7H O3H H3HB . . 109.5 ?
C1H N1H C8H . . 124.9(4) ?
C1H N1H H1HA . . 117.6 ?
C8H N1H H1HA . . 117.6 ?
O2H N2H O1H . . 122.2(4) ?
O2H N2H C2H . . 118.9(4) ?
O1H N2H C2H . . 118.9(4) ?
N1H C1H C2H . . 124.3(4) ?
N1H C1H C6H . . 119.9(4) ?
C2H C1H C6H . . 115.8(4) ?
C3H C2H C1H . . 122.1(4) ?
C3H C2H N2H . . 116.6(4) ?
C1H C2H N2H . . 121.3(4) ?
C4H C3H C2H . . 120.2(4) ?
C4H C3H H3HA . . 119.9 ?
C2H C3H H3HA . . 119.9 ?
C3H C4H C5H . . 119.7(4) ?
C3H C4H C7H . . 120.7(4) ?
C5H C4H C7H . . 119.5(4) ?
C6H C5H C4H . . 120.5(4) ?
C6H C5H H5HA . . 119.8 ?
C4H C5H H5HA . . 119.8 ?
C5H C6H C1H . . 121.7(4) ?
C5H C6H H6HA . . 119.2 ?
C1H C6H H6HA . . 119.2 ?
O4H C7H O3H . . 123.4(4) ?
O4H C7H C4H . . 120.2(4) ?
O3H C7H C4H . . 116.5(4) ?
N1H C8H C9H . . 108.6(4) ?
N1H C8H H8HA . . 110.0 ?
C9H C8H H8HA . . 110.0 ?
N1H C8H H8HB . . 110.0 ?
C9H C8H H8HB . . 110.0 ?
H8HA C8H H8HB . . 108.4 ?
C10H C9H C8H . . 111.6(3) ?
C10H C9H H9HA . . 109.3 ?
C8H C9H H9HA . . 109.3 ?
C10H C9H H9HB . . 109.3 ?
C8H C9H H9HB . . 109.3 ?
H9HA C9H H9HB . . 108.0 ?
C11H C10H C9H . . 124.4(4) ?
C11H C10H H10H . . 117.8 ?
C9H C10H H10H . . 117.8 ?
C10H C11H H11O . . 120.0 ?
C10H C11H H11P . . 120.0 ?
H11O C11H H11P . . 120.0 ?
C7I O3I H3IB . . 109.5 ?
C1I N1I C8I . . 124.6(4) ?
C1I N1I H1IA . . 117.7 ?
C8I N1I H1IA . . 117.7 ?
O1I N2I O2I . . 122.0(4) ?
O1I N2I C2I . . 118.9(4) ?
O2I N2I C2I . . 119.0(4) ?
N1I C1I C2I . . 124.1(4) ?
N1I C1I C6I . . 119.3(4) ?
C2I C1I C6I . . 116.6(4) ?
C3I C2I C1I . . 122.0(4) ?
C3I C2I N2I . . 116.1(4) ?
C1I C2I N2I . . 121.9(4) ?
C4I C3I C2I . . 120.2(4) ?
C4I C3I H3IA . . 119.9 ?
C2I C3I H3IA . . 119.9 ?
C3I C4I C5I . . 118.9(4) ?
C3I C4I C7I . . 121.4(4) ?
C5I C4I C7I . . 119.7(4) ?
C6I C5I C4I . . 121.6(4) ?
C6I C5I H5IA . . 119.2 ?
C4I C5I H5IA . . 119.2 ?
C5I C6I C1I . . 120.8(4) ?
C5I C6I H6IA . . 119.6 ?
C1I C6I H6IA . . 119.6 ?
O4I C7I O3I . . 122.9(4) ?
O4I C7I C4I . . 121.4(4) ?
O3I C7I C4I . . 115.7(4) ?
N1I C8I C9I . . 109.3(4) ?
N1I C8I H8IA . . 109.8 ?
C9I C8I H8IA . . 109.8 ?
N1I C8I H8IB . . 109.8 ?
C9I C8I H8IB . . 109.8 ?
H8IA C8I H8IB . . 108.3 ?
C10I C9I C8I . . 111.8(4) ?
C10I C9I H9IA . . 109.3 ?
C8I C9I H9IA . . 109.3 ?
C10I C9I H9IB . . 109.3 ?
C8I C9I H9IB . . 109.3 ?
H9IA C9I H9IB . . 107.9 ?
C11I C10I C9I . . 125.1(4) ?
C11I C10I H10I . . 117.4 ?
C9I C10I H10I . . 117.4 ?
C10I C11I H11Q . . 120.0 ?
C10I C11I H11R . . 120.0 ?
H11Q C11I H11R . . 120.0 ?
C7J O3J H3JB . . 109.5 ?
C1J N1J C8J . . 124.3(4) ?
C1J N1J H1JA . . 117.8 ?
C8J N1J H1JA . . 117.8 ?
O2J N2J O1J . . 121.2(3) ?
O2J N2J C2J . . 119.3(3) ?
O1J N2J C2J . . 119.5(3) ?
N1J C1J C6J . . 120.7(3) ?
N1J C1J C2J . . 123.7(4) ?
C6J C1J C2J . . 115.6(3) ?
C3J C2J N2J . . 117.2(3) ?
C3J C2J C1J . . 121.4(4) ?
N2J C2J C1J . . 121.4(3) ?
C4J C3J C2J . . 120.8(4) ?
C4J C3J H3JA . . 119.6 ?
C2J C3J H3JA . . 119.6 ?
C3J C4J C5J . . 119.0(4) ?
C3J C4J C7J . . 121.5(4) ?
C5J C4J C7J . . 119.4(4) ?
C6J C5J C4J . . 120.9(4) ?
C6J C5J H5JA . . 119.5 ?
C4J C5J H5JA . . 119.5 ?
C5J C6J C1J . . 122.3(4) ?
C5J C6J H6JA . . 118.9 ?
C1J C6J H6JA . . 118.9 ?
O4J C7J O3J . . 123.5(4) ?
O4J C7J C4J . . 120.7(4) ?
O3J C7J C4J . . 115.7(4) ?
N1J C8J C9J . . 108.7(4) ?
N1J C8J H8JA . . 109.9 ?
C9J C8J H8JA . . 109.9 ?
N1J C8J H8JB . . 109.9 ?
C9J C8J H8JB . . 109.9 ?
H8JA C8J H8JB . . 108.3 ?
C10J C9J C8J . . 112.4(4) ?
C10J C9J H9JA . . 109.1 ?
C8J C9J H9JA . . 109.1 ?
C10J C9J H9JB . . 109.1 ?
C8J C9J H9JB . . 109.1 ?
H9JA C9J H9JB . . 107.9 ?
C11J C10J C9J . . 126.5(4) ?
C11J C10J H10J . . 116.8 ?
C9J C10J H10J . . 116.8 ?
C10J C11J H11S . . 120.0 ?
C10J C11J H11T . . 120.0 ?
H11S C11J H11T . . 120.0 ?
C7K O3K H3KB . . 109.5 ?
C1K N1K C8K . . 124.7(4) ?
C1K N1K H1KA . . 117.6 ?
C8K N1K H1KA . . 117.6 ?
O2K N2K O1K . . 121.5(4) ?
O2K N2K C2K . . 119.2(4) ?
O1K N2K C2K . . 119.3(3) ?
N1K C1K C6K . . 121.0(4) ?
N1K C1K C2K . . 123.3(4) ?
C6K C1K C2K . . 115.7(4) ?
C3K C2K C1K . . 121.5(4) ?
C3K C2K N2K . . 116.8(3) ?
C1K C2K N2K . . 121.6(4) ?
C4K C3K C2K . . 121.0(4) ?
C4K C3K H3KA . . 119.5 ?
C2K C3K H3KA . . 119.5 ?
C3K C4K C5K . . 118.4(4) ?
C3K C4K C7K . . 121.5(4) ?
C5K C4K C7K . . 120.1(4) ?
C6K C5K C4K . . 121.3(4) ?
C6K C5K H5KA . . 119.4 ?
C4K C5K H5KA . . 119.4 ?
C5K C6K C1K . . 122.0(4) ?
C5K C6K H6KA . . 119.0 ?
C1K C6K H6KA . . 119.0 ?
O4K C7K O3K . . 123.6(4) ?
O4K C7K C4K . . 120.0(4) ?
O3K C7K C4K . . 116.4(4) ?
N1K C8K C9K . . 108.9(3) ?
N1K C8K H8KA . . 109.9 ?
C9K C8K H8KA . . 109.9 ?
N1K C8K H8KB . . 109.9 ?
C9K C8K H8KB . . 109.9 ?
H8KA C8K H8KB . . 108.3 ?
C10K C9K C8K . . 111.8(4) ?
C10K C9K H9KA . . 109.3 ?
C8K C9K H9KA . . 109.3 ?
C10K C9K H9KB . . 109.3 ?
C8K C9K H9KB . . 109.3 ?
H9KA C9K H9KB . . 107.9 ?
C11K C10K C9K . . 124.5(5) ?
C11K C10K H10K . . 117.8 ?
C9K C10K H10K . . 117.8 ?
C10K C11K H11U . . 120.0 ?
C10K C11K H11V . . 120.0 ?
H11U C11K H11V . . 120.0 ?
C7L O3L H3LB . . 109.5 ?
C1L N1L C8L . . 123.4(4) ?
C1L N1L H1LA . . 118.3 ?
C8L N1L H1LA . . 118.3 ?
O1L N2L O2L . . 120.9(4) ?
O1L N2L C2L . . 119.9(4) ?
O2L N2L C2L . . 119.2(4) ?
N1L C1L C6L . . 119.6(4) ?
N1L C1L C2L . . 124.9(4) ?
C6L C1L C2L . . 115.5(4) ?
C3L C2L C1L . . 122.0(4) ?
C3L C2L N2L . . 116.9(4) ?
C1L C2L N2L . . 121.1(4) ?
C4L C3L C2L . . 120.2(4) ?
C4L C3L H3LA . . 119.9 ?
C2L C3L H3LA . . 119.9 ?
C3L C4L C5L . . 118.8(4) ?
C3L C4L C7L . . 120.5(4) ?
C5L C4L C7L . . 120.7(4) ?
C6L C5L C4L . . 121.4(4) ?
C6L C5L H5LA . . 119.3 ?
C4L C5L H5LA . . 119.3 ?
C5L C6L C1L . . 122.0(4) ?
C5L C6L H6LA . . 119.0 ?
C1L C6L H6LA . . 119.0 ?
O4L C7L O3L . . 123.6(4) ?
O4L C7L C4L . . 120.8(4) ?
O3L C7L C4L . . 115.5(4) ?
N1L C8L C9L . . 110.4(4) ?
N1L C8L H8LA . . 109.6 ?
C9L C8L H8LA . . 109.6 ?
N1L C8L H8LB . . 109.6 ?
C9L C8L H8LB . . 109.6 ?
H8LA C8L H8LB . . 108.1 ?
C10L C9L C8L . . 113.7(4) ?
C10L C9L H9LA . . 108.8 ?
C8L C9L H9LA . . 108.8 ?
C10L C9L H9LB . . 108.8 ?
C8L C9L H9LB . . 108.8 ?
H9LA C9L H9LB . . 107.7 ?
C11L C10L C9L . . 125.1(5) ?
C11L C10L H10L . . 117.4 ?
C9L C10L H10L . . 117.4 ?
C10L C11L H11W . . 120.0 ?
C10L C11L H11X . . 120.0 ?
H11W C11L H11X . . 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1A N2A . 1.249(4) ?
O2A N2A . 1.234(4) ?
O3A C7A . 1.311(5) ?
O3A H3AB . 0.82 ?
O4A C7A . 1.237(5) ?
N1A C1A . 1.342(5) ?
N1A C8A . 1.457(5) ?
N1A H1AA . 0.86 ?
N2A C2A . 1.439(5) ?
C1A C6A . 1.410(6) ?
C1A C2A . 1.446(5) ?
C2A C3A . 1.393(5) ?
C3A C4A . 1.382(5) ?
C3A H3AA . 0.93 ?
C4A C5A . 1.409(5) ?
C4A C7A . 1.481(5) ?
C5A C6A . 1.374(5) ?
C5A H5AA . 0.93 ?
C6A H6AA . 0.93 ?
C8A C9A . 1.534(6) ?
C8A H8AA . 0.97 ?
C8A H8AB . 0.97 ?
C9A C10A . 1.472(6) ?
C9A H9AA . 0.97 ?
C9A H9AB . 0.97 ?
C10A C11A . 1.322(7) ?
C10A H10A . 0.93 ?
C11A H11A . 0.93 ?
C11A H11B . 0.93 ?
O1B N2B . 1.240(5) ?
O2B N2B . 1.225(5) ?
O3B C7B . 1.310(6) ?
O3B H3BB . 0.82 ?
O4B C7B . 1.244(6) ?
N1B C1B . 1.343(6) ?
N1B C8B . 1.460(6) ?
N1B H1BA . 0.86 ?
N2B C2B . 1.440(6) ?
C1B C6B . 1.411(7) ?
C1B C2B . 1.431(6) ?
C2B C3B . 1.382(6) ?
C3B C4B . 1.385(6) ?
C3B H3BA . 0.93 ?
C4B C5B . 1.411(6) ?
C4B C7B . 1.480(7) ?
C5B C6B . 1.374(7) ?
C5B H5BA . 0.93 ?
C6B H6BA . 0.93 ?
C8B C9B . 1.504(7) ?
C8B H8BA . 0.97 ?
C8B H8BB . 0.97 ?
C9B C10B . 1.511(7) ?
C9B H9BA . 0.97 ?
C9B H9BB . 0.97 ?
C10B C11B . 1.307(8) ?
C10B H10B . 0.93 ?
C11B H11C . 0.93 ?
C11B H11D . 0.93 ?
O1C N2C . 1.249(5) ?
O2C N2C . 1.228(5) ?
O3C C7C . 1.322(5) ?
O3C H3CB . 0.82 ?
O4C C7C . 1.236(5) ?
N1C C1C . 1.350(6) ?
N1C C8C . 1.470(6) ?
N1C H1CA . 0.86 ?
N2C C2C . 1.459(5) ?
C1C C6C . 1.416(6) ?
C1C C2C . 1.429(6) ?
C2C C3C . 1.385(6) ?
C3C C4C . 1.386(6) ?
C3C H3CA . 0.93 ?
C4C C5C . 1.414(6) ?
C4C C7C . 1.464(6) ?
C5C C6C . 1.364(6) ?
C5C H5CA . 0.93 ?
C6C H6CA . 0.93 ?
C8C C9C . 1.529(6) ?
C8C H8CA . 0.97 ?
C8C H8CB . 0.97 ?
C9C C10C . 1.501(7) ?
C9C H9CA . 0.97 ?
C9C H9CB . 0.97 ?
C10C C11C . 1.320(7) ?
C10C H10C . 0.93 ?
C11C H11E . 0.93 ?
C11C H11F . 0.93 ?
O1D N2D . 1.256(5) ?
O2D N2D . 1.229(5) ?
O3D C7D . 1.305(5) ?
O3D H3DB . 0.82 ?
O4D C7D . 1.233(5) ?
N1D C1D . 1.346(5) ?
N1D C8D . 1.464(6) ?
N1D H1DA . 0.86 ?
N2D C2D . 1.454(5) ?
C1D C2D . 1.424(6) ?
C1D C6D . 1.430(6) ?
C2D C3D . 1.404(6) ?
C3D C4D . 1.383(6) ?
C3D H3DA . 0.93 ?
C4D C5D . 1.411(6) ?
C4D C7D . 1.468(6) ?
C5D C6D . 1.365(6) ?
C5D H5DA . 0.93 ?
C6D H6DA . 0.93 ?
C8D C9D . 1.541(8) ?
C8D H8DA . 0.97 ?
C8D H8DB . 0.97 ?
C9D C10D . 1.482(8) ?
C9D H9DA . 0.97 ?
C9D H9DB . 0.97 ?
C10D C11D . 1.326(8) ?
C10D H10D . 0.93 ?
C11D H11G . 0.93 ?
C11D H11H . 0.93 ?
O1E N2E . 1.247(5) ?
O2E N2E . 1.238(5) ?
O3E C7E . 1.310(5) ?
O3E H3EB . 0.82 ?
O4E C7E . 1.253(5) ?
N1E C1E . 1.350(6) ?
N1E C8E . 1.455(6) ?
N1E H1EA . 0.86 ?
N2E C2E . 1.452(6) ?
C1E C6E . 1.428(6) ?
C1E C2E . 1.435(6) ?
C2E C3E . 1.383(6) ?
C3E C4E . 1.386(6) ?
C3E H3EA . 0.93 ?
C4E C5E . 1.430(6) ?
C4E C7E . 1.483(6) ?
C5E C6E . 1.371(6) ?
C5E H5EA . 0.93 ?
C6E H6EA . 0.93 ?
C8E C9E . 1.537(7) ?
C8E H8EA . 0.97 ?
C8E H8EB . 0.97 ?
C9E C10E . 1.491(8) ?
C9E H9EA . 0.97 ?
C9E H9EB . 0.97 ?
C10E C11E . 1.323(8) ?
C10E H10E . 0.93 ?
C11E H11I . 0.93 ?
C11E H11J . 0.93 ?
O1F N2F . 1.246(5) ?
O2F N2F . 1.234(5) ?
O3F C7F . 1.298(5) ?
O3F H3FB . 0.82 ?
O4F C7F . 1.244(5) ?
N1F C1F . 1.344(5) ?
N1F C8F . 1.460(5) ?
N1F H1FA . 0.86 ?
N2F C2F . 1.459(6) ?
C1F C2F . 1.424(6) ?
C1F C6F . 1.433(6) ?
C2F C3F . 1.391(6) ?
C3F C4F . 1.382(6) ?
C3F H3FA . 0.93 ?
C4F C5F . 1.406(6) ?
C4F C7F . 1.470(6) ?
C5F C6F . 1.367(6) ?
C5F H5FA . 0.93 ?
C6F H6FA . 0.93 ?
C8F C9F . 1.527(6) ?
C8F H8FA . 0.97 ?
C8F H8FB . 0.97 ?
C9F C10F . 1.496(6) ?
C9F H9FA . 0.97 ?
C9F H9FB . 0.97 ?
C10F C11F . 1.319(7) ?
C10F H10F . 0.93 ?
C11F H11K . 0.93 ?
C11F H11L . 0.93 ?
O1G N2G . 1.247(5) ?
O2G N2G . 1.229(5) ?
O4G C7G . 1.253(5) ?
O3G C7G . 1.301(5) ?
O3G H3GB . 0.82 ?
N1G C1G . 1.344(6) ?
N1G C8G . 1.477(6) ?
N1G H1GA . 0.86 ?
N2G C2G . 1.450(5) ?
C1G C6G . 1.427(6) ?
C1G C2G . 1.439(6) ?
C2G C3G . 1.396(6) ?
C3G C4G . 1.380(6) ?
C3G H3GA . 0.93 ?
C4G C5G . 1.409(6) ?
C4G C7G . 1.476(6) ?
C5G C6G . 1.359(6) ?
C5G H5GA . 0.93 ?
C6G H6GA . 0.93 ?
C8G C9G . 1.532(8) ?
C8G H8GA . 0.97 ?
C8G H8GB . 0.97 ?
C9G C10G . 1.424(11) ?
C9G H9GA . 0.97 ?
C9G H9GB . 0.97 ?
C10G C11G . 1.350(9) ?
C10G H10G . 0.93 ?
C11G H11M . 0.93 ?
C11G H11N . 0.93 ?
O1H N2H . 1.239(5) ?
O2H N2H . 1.235(5) ?
O3H C7H . 1.312(5) ?
O3H H3HB . 0.82 ?
O4H C7H . 1.251(5) ?
N1H C1H . 1.347(5) ?
N1H C8H . 1.456(6) ?
N1H H1HA . 0.86 ?
N2H C2H . 1.452(5) ?
C1H C2H . 1.429(6) ?
C1H C6H . 1.432(6) ?
C2H C3H . 1.389(6) ?
C3H C4H . 1.381(6) ?
C3H H3HA . 0.93 ?
C4H C5H . 1.409(6) ?
C4H C7H . 1.478(6) ?
C5H C6H . 1.376(6) ?
C5H H5HA . 0.93 ?
C6H H6HA . 0.93 ?
C8H C9H . 1.534(6) ?
C8H H8HA . 0.97 ?
C8H H8HB . 0.97 ?
C9H C10H . 1.497(6) ?
C9H H9HA . 0.97 ?
C9H H9HB . 0.97 ?
C10H C11H . 1.321(7) ?
C10H H10H . 0.93 ?
C11H H11O . 0.93 ?
C11H H11P . 0.93 ?
O1I N2I . 1.242(5) ?
O2I N2I . 1.245(5) ?
O3I C7I . 1.319(5) ?
O3I H3IB . 0.82 ?
O4I C7I . 1.242(6) ?
N1I C1I . 1.345(5) ?
N1I C8I . 1.455(6) ?
N1I H1IA . 0.86 ?
N2I C2I . 1.442(5) ?
C1I C2I . 1.416(6) ?
C1I C6I . 1.427(6) ?
C2I C3I . 1.399(6) ?
C3I C4I . 1.384(6) ?
C3I H3IA . 0.93 ?
C4I C5I . 1.406(6) ?
C4I C7I . 1.477(6) ?
C5I C6I . 1.377(6) ?
C5I H5IA . 0.93 ?
C6I H6IA . 0.93 ?
C8I C9I . 1.536(6) ?
C8I H8IA . 0.97 ?
C8I H8IB . 0.97 ?
C9I C10I . 1.484(6) ?
C9I H9IA . 0.97 ?
C9I H9IB . 0.97 ?
C10I C11I . 1.340(7) ?
C10I H10I . 0.93 ?
C11I H11Q . 0.93 ?
C11I H11R . 0.93 ?
O1J N2J . 1.243(5) ?
O2J N2J . 1.242(4) ?
O3J C7J . 1.308(5) ?
O3J H3JB . 0.82 ?
O4J C7J . 1.235(5) ?
N1J C1J . 1.336(5) ?
N1J C8J . 1.458(5) ?
N1J H1JA . 0.86 ?
N2J C2J . 1.422(5) ?
C1J C6J . 1.426(6) ?
C1J C2J . 1.445(5) ?
C2J C3J . 1.396(5) ?
C3J C4J . 1.382(6) ?
C3J H3JA . 0.93 ?
C4J C5J . 1.415(5) ?
C4J C7J . 1.474(5) ?
C5J C6J . 1.367(6) ?
C5J H5JA . 0.93 ?
C6J H6JA . 0.93 ?
C8J C9J . 1.530(6) ?
C8J H8JA . 0.97 ?
C8J H8JB . 0.97 ?
C9J C10J . 1.490(6) ?
C9J H9JA . 0.97 ?
C9J H9JB . 0.97 ?
C10J C11J . 1.311(7) ?
C10J H10J . 0.93 ?
C11J H11S . 0.93 ?
C11J H11T . 0.93 ?
O1K N2K . 1.246(5) ?
O2K N2K . 1.241(5) ?
O3K C7K . 1.295(5) ?
O3K H3KB . 0.82 ?
O4K C7K . 1.252(5) ?
N1K C1K . 1.335(5) ?
N1K C8K . 1.470(5) ?
N1K H1KA . 0.86 ?
N2K C2K . 1.439(5) ?
C1K C6K . 1.418(5) ?
C1K C2K . 1.437(5) ?
C2K C3K . 1.395(6) ?
C3K C4K . 1.377(6) ?
C3K H3KA . 0.93 ?
C4K C5K . 1.415(6) ?
C4K C7K . 1.468(6) ?
C5K C6K . 1.368(6) ?
C5K H5KA . 0.93 ?
C6K H6KA . 0.93 ?
C8K C9K . 1.531(6) ?
C8K H8KA . 0.97 ?
C8K H8KB . 0.97 ?
C9K C10K . 1.491(6) ?
C9K H9KA . 0.97 ?
C9K H9KB . 0.97 ?
C10K C11K . 1.322(7) ?
C10K H10K . 0.93 ?
C11K H11U . 0.93 ?
C11K H11V . 0.93 ?
O1L N2L . 1.247(5) ?
O2L N2L . 1.245(5) ?
O4L C7L . 1.253(5) ?
O3L C7L . 1.289(5) ?
O3L H3LB . 0.82 ?
N1L C1L . 1.340(5) ?
N1L C8L . 1.461(5) ?
N1L H1LA . 0.86 ?
N2L C2L . 1.441(5) ?
C1L C6L . 1.423(6) ?
C1L C2L . 1.432(6) ?
C2L C3L . 1.397(6) ?
C3L C4L . 1.386(6) ?
C3L H3LA . 0.93 ?
C4L C5L . 1.407(6) ?
C4L C7L . 1.468(6) ?
C5L C6L . 1.363(6) ?
C5L H5LA . 0.93 ?
C6L H6LA . 0.93 ?
C8L C9L . 1.518(7) ?
C8L H8LA . 0.97 ?
C8L H8LB . 0.97 ?
C9L C10L . 1.487(8) ?
C9L H9LA . 0.97 ?
C9L H9LB . 0.97 ?
C10L C11L . 1.308(8) ?
C10L H10L . 0.93 ?
C11L H11W . 0.93 ?
C11L H11X . 0.93 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1A H1AA O1A . 0.86 2.00 2.643(4) 130
N1B H1BA O1B . 0.86 1.99 2.628(5) 130
N1C H1CA O1C . 0.86 1.98 2.631(4) 132
N1D H1DA O1D . 0.86 1.99 2.634(5) 130
N1E H1EA O1E . 0.86 2.01 2.637(5) 129
N1F H1FA O1F . 0.86 2.00 2.641(4) 130
N1G H1GA O1G . 0.86 1.98 2.624(5) 130
N1H H1HA O1H . 0.86 1.97 2.621(5) 131
N1I H1IA O1I . 0.86 1.99 2.632(4) 130
N1J H1JA O1J . 0.86 1.99 2.627(4) 131
N1K H1KA O1K . 0.86 1.96 2.615(4) 132
N1L H1LA O1L . 0.86 2.01 2.645(4) 130
O3A H3AB O4C . 0.82 1.80 2.612(5) 176
O3C H3CB O4A . 0.82 1.82 2.630(4) 172
O3B H3BB O4L . 0.82 1.81 2.626(5) 173
O3L H3LB O4B . 0.82 1.80 2.613(5) 169
O3D H3DB O4J . 0.82 1.80 2.618(5) 173
O3J H3JB O4D . 0.82 1.81 2.626(5) 175
O3E H3EB O4I . 0.82 1.81 2.624(5) 170
O3I H3IB O4E . 0.82 1.82 2.635(5) 174
O3G H3GB O4K . 0.82 1.80 2.616(5) 172
O3K H3KB O4G . 0.82 1.83 2.633(5) 163
O3F H3FB O4H 4_455 0.82 1.79 2.605(5) 172
O3H H3HB O4F 4_554 0.82 1.82 2.611(5) 164
C6B H6BA O2H 4_455 0.93 2.45 3.169(5) 134
C6H H6HA O2B 4_555 0.93 2.55 3.243(5) 131
C6I H6IA O2C 4_554 0.93 2.53 3.218(5) 131
C6K H6KA O2K 2_564 0.93 2.40 3.149(4) 138
C9C H9CB O1B . 0.97 2.59 3.477(6) 152
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8A N1A C1A C6A . . . . 2.2(6) ?
C8A N1A C1A C2A . . . . -176.0(4) ?
O2A N2A C2A C3A . . . . -6.8(5) ?
O1A N2A C2A C3A . . . . 174.4(3) ?
O2A N2A C2A C1A . . . . 175.6(3) ?
O1A N2A C2A C1A . . . . -3.2(5) ?
N1A C1A C2A C3A . . . . 179.7(4) ?
C6A C1A C2A C3A . . . . 1.4(5) ?
N1A C1A C2A N2A . . . . -2.9(6) ?
C6A C1A C2A N2A . . . . 178.8(3) ?
N2A C2A C3A C4A . . . . -178.7(3) ?
C1A C2A C3A C4A . . . . -1.2(6) ?
C2A C3A C4A C5A . . . . 1.0(6) ?
C2A C3A C4A C7A . . . . 179.7(3) ?
C3A C4A C5A C6A . . . . -1.1(6) ?
C7A C4A C5A C6A . . . . -179.8(4) ?
C4A C5A C6A C1A . . . . 1.4(6) ?
N1A C1A C6A C5A . . . . -179.9(4) ?
C2A C1A C6A C5A . . . . -1.5(6) ?
C3A C4A C7A O4A . . . . -0.7(6) ?
C5A C4A C7A O4A . . . . 178.0(4) ?
C3A C4A C7A O3A . . . . 179.1(3) ?
C5A C4A C7A O3A . . . . -2.2(5) ?
C1A N1A C8A C9A . . . . 165.6(4) ?
N1A C8A C9A C10A . . . . 65.8(5) ?
C8A C9A C10A C11A . . . . -121.7(5) ?
C8B N1B C1B C6B . . . . 7.5(7) ?
C8B N1B C1B C2B . . . . -171.8(4) ?
N1B C1B C2B C3B . . . . 176.1(4) ?
C6B C1B C2B C3B . . . . -3.2(6) ?
N1B C1B C2B N2B . . . . -0.9(7) ?
C6B C1B C2B N2B . . . . 179.8(4) ?
O2B N2B C2B C3B . . . . -4.7(6) ?
O1B N2B C2B C3B . . . . 176.2(4) ?
O2B N2B C2B C1B . . . . 172.5(4) ?
O1B N2B C2B C1B . . . . -6.6(6) ?
C1B C2B C3B C4B . . . . 2.4(7) ?
N2B C2B C3B C4B . . . . 179.6(4) ?
C2B C3B C4B C5B . . . . -0.8(6) ?
C2B C3B C4B C7B . . . . -177.6(4) ?
C3B C4B C5B C6B . . . . 0.2(7) ?
C7B C4B C5B C6B . . . . 177.0(4) ?
C4B C5B C6B C1B . . . . -1.0(7) ?
N1B C1B C6B C5B . . . . -176.8(4) ?
C2B C1B C6B C5B . . . . 2.5(6) ?
C3B C4B C7B O4B . . . . -178.1(4) ?
C5B C4B C7B O4B . . . . 5.1(7) ?
C3B C4B C7B O3B . . . . 1.6(6) ?
C5B C4B C7B O3B . . . . -175.2(4) ?
C1B N1B C8B C9B . . . . 160.1(4) ?
N1B C8B C9B C10B . . . . 63.9(5) ?
C8B C9B C10B C11B . . . . -109.4(6) ?
C8C N1C C1C C6C . . . . 2.9(7) ?
C8C N1C C1C C2C . . . . -175.9(4) ?
N1C C1C C2C C3C . . . . 176.2(4) ?
C6C C1C C2C C3C . . . . -2.7(6) ?
N1C C1C C2C N2C . . . . -2.3(6) ?
C6C C1C C2C N2C . . . . 178.8(4) ?
O2C N2C C2C C3C . . . . -4.3(6) ?
O1C N2C C2C C3C . . . . 175.7(4) ?
O2C N2C C2C C1C . . . . 174.3(4) ?
O1C N2C C2C C1C . . . . -5.7(6) ?
C1C C2C C3C C4C . . . . 1.5(6) ?
N2C C2C C3C C4C . . . . -179.9(4) ?
C2C C3C C4C C5C . . . . 0.5(6) ?
C2C C3C C4C C7C . . . . -179.5(4) ?
C3C C4C C5C C6C . . . . -1.2(6) ?
C7C C4C C5C C6C . . . . 178.8(4) ?
C4C C5C C6C C1C . . . . -0.1(7) ?
N1C C1C C6C C5C . . . . -177.0(4) ?
C2C C1C C6C C5C . . . . 2.0(6) ?
C3C C4C C7C O4C . . . . 179.6(4) ?
C5C C4C C7C O4C . . . . -0.3(6) ?
C3C C4C C7C O3C . . . . 1.4(6) ?
C5C C4C C7C O3C . . . . -178.6(4) ?
C1C N1C C8C C9C . . . . 162.3(4) ?
N1C C8C C9C C10C . . . . 64.6(5) ?
C8C C9C C10C C11C . . . . -107.0(6) ?
C8D N1D C1D C2D . . . . 178.9(4) ?
C8D N1D C1D C6D . . . . 0.0(7) ?
N1D C1D C2D C3D . . . . -179.3(4) ?
C6D C1D C2D C3D . . . . -0.4(6) ?
N1D C1D C2D N2D . . . . 2.0(7) ?
C6D C1D C2D N2D . . . . -179.0(4) ?
O2D N2D C2D C3D . . . . 3.1(5) ?
O1D N2D C2D C3D . . . . -177.9(4) ?
O2D N2D C2D C1D . . . . -178.2(4) ?
O1D N2D C2D C1D . . . . 0.9(6) ?
C1D C2D C3D C4D . . . . -0.4(6) ?
N2D C2D C3D C4D . . . . 178.3(3) ?
C2D C3D C4D C5D . . . . 0.6(6) ?
C2D C3D C4D C7D . . . . -179.4(4) ?
C3D C4D C5D C6D . . . . 0.0(6) ?
C7D C4D C5D C6D . . . . -180.0(4) ?
C4D C5D C6D C1D . . . . -0.9(6) ?
N1D C1D C6D C5D . . . . -180.0(4) ?
C2D C1D C6D C5D . . . . 1.0(6) ?
C3D C4D C7D O4D . . . . -0.5(6) ?
C5D C4D C7D O4D . . . . 179.6(4) ?
C3D C4D C7D O3D . . . . -178.9(4) ?
C5D C4D C7D O3D . . . . 1.1(6) ?
C1D N1D C8D C9D . . . . -163.1(5) ?
N1D C8D C9D C10D . . . . -66.4(6) ?
C8D C9D C10D C11D . . . . 126.3(7) ?
C8E N1E C1E C6E . . . . -1.7(6) ?
C8E N1E C1E C2E . . . . 177.2(4) ?
N1E C1E C2E C3E . . . . -178.0(4) ?
C6E C1E C2E C3E . . . . 1.0(6) ?
N1E C1E C2E N2E . . . . 0.5(7) ?
C6E C1E C2E N2E . . . . 179.5(4) ?
O2E N2E C2E C3E . . . . 1.5(6) ?
O1E N2E C2E C3E . . . . -178.5(4) ?
O2E N2E C2E C1E . . . . -177.0(4) ?
O1E N2E C2E C1E . . . . 3.0(6) ?
C1E C2E C3E C4E . . . . -0.4(7) ?
N2E C2E C3E C4E . . . . -179.0(4) ?
C2E C3E C4E C5E . . . . -0.1(7) ?
C2E C3E C4E C7E . . . . 179.4(4) ?
C3E C4E C5E C6E . . . . 0.1(7) ?
C7E C4E C5E C6E . . . . -179.4(4) ?
C4E C5E C6E C1E . . . . 0.5(7) ?
N1E C1E C6E C5E . . . . 178.0(4) ?
C2E C1E C6E C5E . . . . -1.0(6) ?
C3E C4E C7E O4E . . . . 3.9(7) ?
C5E C4E C7E O4E . . . . -176.6(4) ?
C3E C4E C7E O3E . . . . -176.6(4) ?
C5E C4E C7E O3E . . . . 2.9(6) ?
C1E N1E C8E C9E . . . . -173.1(4) ?
N1E C8E C9E C10E . . . . -58.3(5) ?
C8E C9E C10E C11E . . . . 123.7(5) ?
C8F N1F C1F C2F . . . . 175.4(4) ?
C8F N1F C1F C6F . . . . -4.5(6) ?
N1F C1F C2F C3F . . . . -179.0(4) ?
C6F C1F C2F C3F . . . . 0.9(6) ?
N1F C1F C2F N2F . . . . 1.6(7) ?
C6F C1F C2F N2F . . . . -178.5(4) ?
O2F N2F C2F C3F . . . . 4.1(6) ?
O1F N2F C2F C3F . . . . -175.4(4) ?
O2F N2F C2F C1F . . . . -176.5(4) ?
O1F N2F C2F C1F . . . . 4.0(6) ?
C1F C2F C3F C4F . . . . -0.4(7) ?
N2F C2F C3F C4F . . . . 179.0(4) ?
C2F C3F C4F C5F . . . . 0.5(7) ?
C2F C3F C4F C7F . . . . -179.3(4) ?
C3F C4F C5F C6F . . . . -1.1(7) ?
C7F C4F C5F C6F . . . . 178.7(4) ?
C4F C5F C6F C1F . . . . 1.7(7) ?
N1F C1F C6F C5F . . . . 178.4(4) ?
C2F C1F C6F C5F . . . . -1.5(6) ?
C3F C4F C7F O4F . . . . 2.3(7) ?
C5F C4F C7F O4F . . . . -177.5(4) ?
C3F C4F C7F O3F . . . . -176.8(4) ?
C5F C4F C7F O3F . . . . 3.4(6) ?
C1F N1F C8F C9F . . . . -161.5(4) ?
N1F C8F C9F C10F . . . . -65.7(5) ?
C8F C9F C10F C11F . . . . 123.0(5) ?
C8G N1G C1G C6G . . . . -0.2(7) ?
C8G N1G C1G C2G . . . . 178.6(4) ?
N1G C1G C2G C3G . . . . -178.8(4) ?
C6G C1G C2G C3G . . . . 0.0(6) ?
N1G C1G C2G N2G . . . . 0.3(7) ?
C6G C1G C2G N2G . . . . 179.1(4) ?
O2G N2G C2G C3G . . . . 1.5(6) ?
O1G N2G C2G C3G . . . . -179.9(4) ?
O2G N2G C2G C1G . . . . -177.7(4) ?
O1G N2G C2G C1G . . . . 1.0(6) ?
C1G C2G C3G C4G . . . . 0.3(6) ?
N2G C2G C3G C4G . . . . -178.9(4) ?
C2G C3G C4G C5G . . . . -0.4(6) ?
C2G C3G C4G C7G . . . . 179.7(4) ?
C3G C4G C5G C6G . . . . 0.1(6) ?
C7G C4G C5G C6G . . . . -180.0(4) ?
C4G C5G C6G C1G . . . . 0.2(7) ?
N1G C1G C6G C5G . . . . 178.6(4) ?
C2G C1G C6G C5G . . . . -0.3(6) ?
C3G C4G C7G O4G . . . . -0.8(6) ?
C5G C4G C7G O4G . . . . 179.3(4) ?
C3G C4G C7G O3G . . . . 179.4(4) ?
C5G C4G C7G O3G . . . . -0.6(6) ?
C1G N1G C8G C9G . . . . -172.8(5) ?
N1G C8G C9G C10G . . . . -59.6(7) ?
C8G C9G C10G C11G . . . . 126.6(7) ?
C8H N1H C1H C2H . . . . -178.6(4) ?
C8H N1H C1H C6H . . . . 1.3(6) ?
N1H C1H C2H C3H . . . . 177.2(4) ?
C6H C1H C2H C3H . . . . -2.7(6) ?
N1H C1H C2H N2H . . . . 0.0(6) ?
C6H C1H C2H N2H . . . . -179.9(3) ?
O2H N2H C2H C3H . . . . 1.1(6) ?
O1H N2H C2H C3H . . . . -179.6(4) ?
O2H N2H C2H C1H . . . . 178.5(4) ?
O1H N2H C2H C1H . . . . -2.3(6) ?
C1H C2H C3H C4H . . . . 1.7(6) ?
N2H C2H C3H C4H . . . . 179.0(4) ?
C2H C3H C4H C5H . . . . -0.1(7) ?
C2H C3H C4H C7H . . . . -177.2(4) ?
C3H C4H C5H C6H . . . . -0.2(7) ?
C7H C4H C5H C6H . . . . 176.9(4) ?
C4H C5H C6H C1H . . . . -1.0(7) ?
N1H C1H C6H C5H . . . . -177.5(4) ?
C2H C1H C6H C5H . . . . 2.4(6) ?
C3H C4H C7H O4H . . . . 179.6(4) ?
C5H C4H C7H O4H . . . . 2.5(7) ?
C3H C4H C7H O3H . . . . 0.3(7) ?
C5H C4H C7H O3H . . . . -176.8(4) ?
C1H N1H C8H C9H . . . . 161.8(4) ?
N1H C8H C9H C10H . . . . 62.3(5) ?
C8H C9H C10H C11H . . . . -104.2(5) ?
C8I N1I C1I C2I . . . . -169.0(4) ?
C8I N1I C1I C6I . . . . 9.8(6) ?
N1I C1I C2I C3I . . . . 176.4(4) ?
C6I C1I C2I C3I . . . . -2.5(6) ?
N1I C1I C2I N2I . . . . -1.6(6) ?
C6I C1I C2I N2I . . . . 179.5(4) ?
O1I N2I C2I C3I . . . . 172.6(4) ?
O2I N2I C2I C3I . . . . -8.5(5) ?
O1I N2I C2I C1I . . . . -9.3(6) ?
O2I N2I C2I C1I . . . . 169.6(4) ?
C1I C2I C3I C4I . . . . 1.6(6) ?
N2I C2I C3I C4I . . . . 179.7(4) ?
C2I C3I C4I C5I . . . . 0.1(6) ?
C2I C3I C4I C7I . . . . 179.6(4) ?
C3I C4I C5I C6I . . . . -0.7(7) ?
C7I C4I C5I C6I . . . . 179.7(4) ?
C4I C5I C6I C1I . . . . -0.3(7) ?
N1I C1I C6I C5I . . . . -177.1(4) ?
C2I C1I C6I C5I . . . . 1.8(6) ?
C3I C4I C7I O4I . . . . -179.1(4) ?
C5I C4I C7I O4I . . . . 0.5(7) ?
C3I C4I C7I O3I . . . . 3.3(6) ?
C5I C4I C7I O3I . . . . -177.1(4) ?
C1I N1I C8I C9I . . . . 160.0(4) ?
N1I C8I C9I C10I . . . . 64.0(5) ?
C8I C9I C10I C11I . . . . -112.9(5) ?
C8J N1J C1J C6J . . . . -7.4(6) ?
C8J N1J C1J C2J . . . . 170.8(4) ?
O2J N2J C2J C3J . . . . 8.6(5) ?
O1J N2J C2J C3J . . . . -172.2(3) ?
O2J N2J C2J C1J . . . . -169.0(3) ?
O1J N2J C2J C1J . . . . 10.2(5) ?
N1J C1J C2J C3J . . . . -176.2(4) ?
C6J C1J C2J C3J . . . . 2.2(5) ?
N1J C1J C2J N2J . . . . 1.3(6) ?
C6J C1J C2J N2J . . . . 179.6(3) ?
N2J C2J C3J C4J . . . . -178.9(3) ?
C1J C2J C3J C4J . . . . -1.3(6) ?
C2J C3J C4J C5J . . . . -0.4(6) ?
C2J C3J C4J C7J . . . . 179.8(4) ?
C3J C4J C5J C6J . . . . 1.2(6) ?
C7J C4J C5J C6J . . . . -179.0(4) ?
C4J C5J C6J C1J . . . . -0.3(6) ?
N1J C1J C6J C5J . . . . 177.0(4) ?
C2J C1J C6J C5J . . . . -1.4(5) ?
C3J C4J C7J O4J . . . . 176.9(4) ?
C5J C4J C7J O4J . . . . -2.9(6) ?
C3J C4J C7J O3J . . . . -2.5(6) ?
C5J C4J C7J O3J . . . . 177.7(4) ?
C1J N1J C8J C9J . . . . -161.9(3) ?
N1J C8J C9J C10J . . . . -64.6(5) ?
C8J C9J C10J C11J . . . . 111.6(5) ?
C8K N1K C1K C6K . . . . 2.3(6) ?
C8K N1K C1K C2K . . . . -177.6(4) ?
N1K C1K C2K C3K . . . . 176.9(4) ?
C6K C1K C2K C3K . . . . -3.0(5) ?
N1K C1K C2K N2K . . . . -0.8(6) ?
C6K C1K C2K N2K . . . . 179.3(3) ?
O2K N2K C2K C3K . . . . -1.8(5) ?
O1K N2K C2K C3K . . . . 178.8(3) ?
O2K N2K C2K C1K . . . . 176.1(3) ?
O1K N2K C2K C1K . . . . -3.3(6) ?
C1K C2K C3K C4K . . . . 0.3(6) ?
N2K C2K C3K C4K . . . . 178.1(3) ?
C2K C3K C4K C5K . . . . 2.2(6) ?
C2K C3K C4K C7K . . . . -176.4(4) ?
C3K C4K C5K C6K . . . . -1.9(6) ?
C7K C4K C5K C6K . . . . 176.7(4) ?
C4K C5K C6K C1K . . . . -0.9(6) ?
N1K C1K C6K C5K . . . . -176.6(4) ?
C2K C1K C6K C5K . . . . 3.3(6) ?
C3K C4K C7K O4K . . . . -179.4(4) ?
C5K C4K C7K O4K . . . . 2.0(6) ?
C3K C4K C7K O3K . . . . 2.3(6) ?
C5K C4K C7K O3K . . . . -176.2(4) ?
C1K N1K C8K C9K . . . . 161.5(4) ?
N1K C8K C9K C10K . . . . 62.6(4) ?
C8K C9K C10K C11K . . . . -104.8(5) ?
C8L N1L C1L C6L . . . . -1.0(6) ?
C8L N1L C1L C2L . . . . 177.6(4) ?
N1L C1L C2L C3L . . . . -178.2(4) ?
C6L C1L C2L C3L . . . . 0.5(5) ?
N1L C1L C2L N2L . . . . 0.9(6) ?
C6L C1L C2L N2L . . . . 179.6(3) ?
O1L N2L C2L C3L . . . . -177.4(4) ?
O2L N2L C2L C3L . . . . 2.6(5) ?
O1L N2L C2L C1L . . . . 3.5(6) ?
O2L N2L C2L C1L . . . . -176.5(4) ?
C1L C2L C3L C4L . . . . 0.3(6) ?
N2L C2L C3L C4L . . . . -178.8(3) ?
C2L C3L C4L C5L . . . . -1.2(6) ?
C2L C3L C4L C7L . . . . 179.2(3) ?
C3L C4L C5L C6L . . . . 1.2(6) ?
C7L C4L C5L C6L . . . . -179.2(4) ?
C4L C5L C6L C1L . . . . -0.4(6) ?
N1L C1L C6L C5L . . . . 178.3(4) ?
C2L C1L C6L C5L . . . . -0.5(6) ?
C3L C4L C7L O4L . . . . 2.6(6) ?
C5L C4L C7L O4L . . . . -177.0(4) ?
C3L C4L C7L O3L . . . . -178.0(4) ?
C5L C4L C7L O3L . . . . 2.4(5) ?
C1L N1L C8L C9L . . . . -175.9(4) ?
N1L C8L C9L C10L . . . . -58.6(5) ?
C8L C9L C10L C11L . . . . 121.8(6) ?
