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#$Date: 2016-03-26 00:16:01 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180069 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/15/7051558.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_7051558
loop_
_publ_author_name
'Wallace, Karl J.'
'Morey, Jeroni'
'Lynch, Vincent M.'
'Anslyn, Eric V.'
_publ_section_title
;
 Colorimetric detection of chemical warfare simulants
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1469
_journal_paper_doi               10.1039/b506100h
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C30 H49 N7 O6'
_chemical_formula_weight         603.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 116.6960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.7560(6)
_cell_length_b                   8.4865(2)
_cell_length_c                   21.6058(4)
_cell_measurement_temperature    153(2)
_cell_volume                     6512.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1318
_diffrn_reflns_av_sigmaI/netI    0.1307
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24895
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.9578
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00023(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7449
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1725
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+2.3011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                3527
_reflns_number_total             7449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506100h.txt
_cod_data_source_block           kwdmso
_cod_database_code               7051558
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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.79157(5) 0.6011(2) 0.03931(10) 0.0498(6) Uani 1 1 d . . .
O2 O 0.83381(5) 0.4799(2) 0.12723(10) 0.0535(6) Uani 1 1 d . . .
O3 O 0.63261(4) 0.86421(18) 0.07734(8) 0.0279(4) Uani 1 1 d . . .
N1 N 0.80289(6) 0.5471(2) 0.09788(12) 0.0332(5) Uani 1 1 d . . .
N2 N 0.82263(6) 0.4117(3) 0.23646(14) 0.0363(6) Uani 1 1 d . . .
N3 N 0.66517(5) 0.7859(2) 0.11918(10) 0.0239(5) Uani 1 1 d . . .
C1 C 0.77979(6) 0.5611(3) 0.13320(12) 0.0231(6) Uani 1 1 d . . .
C2 C 0.79075(6) 0.4941(3) 0.19900(12) 0.0245(6) Uani 1 1 d . . .
C3 C 0.76571(6) 0.5194(3) 0.22819(12) 0.0281(6) Uani 1 1 d . . .
H3 H 0.7718 0.4748 0.2728 0.034 Uiso 1 1 d R . .
C4 C 0.73349(6) 0.6062(3) 0.19551(12) 0.0266(6) Uani 1 1 d . . .
H4 H 0.7174 0.6221 0.2173 0.032 Uiso 1 1 d R . .
C5 C 0.72269(6) 0.6710(3) 0.12930(12) 0.0213(6) Uani 1 1 d . . .
C6 C 0.74633(6) 0.6460(3) 0.09925(12) 0.0228(6) Uani 1 1 d . . .
H6 H 0.7398 0.6894 0.0542 0.027 Uiso 1 1 d R . .
C7 C 0.68736(6) 0.7575(3) 0.09181(12) 0.0224(6) Uani 1 1 d . . .
H7 H 0.6804 0.7926 0.0454 0.027 Uiso 1 1 d R . .
O1' O 0.39494(5) 0.7766(2) 0.15169(10) 0.0501(6) Uani 1 1 d . . .
O2' O 0.44486(4) 0.6349(2) 0.20598(8) 0.0322(4) Uani 1 1 d . . .
O3' O 0.60117(4) 0.84469(19) 0.15506(9) 0.0292(4) Uani 1 1 d . . .
N1' N 0.42761(6) 0.7409(2) 0.16437(10) 0.0283(5) Uani 1 1 d . . .
N2' N 0.38949(6) 0.9715(3) 0.05127(13) 0.0323(6) Uani 1 1 d . . .
N3' N 0.56317(5) 0.8846(2) 0.11818(10) 0.0242(5) Uani 1 1 d . . .
C1' C 0.44583(6) 0.8243(3) 0.13013(12) 0.0210(6) Uani 1 1 d . . .
C2' C 0.42604(6) 0.9318(3) 0.07602(12) 0.0230(6) Uani 1 1 d . . .
C3' C 0.44732(6) 1.0018(3) 0.04534(12) 0.0227(6) Uani 1 1 d . . .
H3' H 0.4347 1.0719 0.0069 0.027 Uiso 1 1 d R . .
C4' C 0.48460(6) 0.9729(3) 0.06836(12) 0.0235(6) Uani 1 1 d . . .
H4' H 0.4982 1.0248 0.0471 0.028 Uiso 1 1 d R . .
C5' C 0.50435(6) 0.8675(3) 0.12386(12) 0.0208(5) Uani 1 1 d . . .
C6' C 0.48420(6) 0.7935(3) 0.15314(12) 0.0222(6) Uani 1 1 d . . .
H6' H 0.4968 0.7196 0.1901 0.027 Uiso 1 1 d R . .
C7' C 0.54452(6) 0.8353(3) 0.14981(12) 0.0230(6) Uani 1 1 d . . .
H7' H 0.5573 0.7754 0.1917 0.028 Uiso 1 1 d R . .
N1A N 0.61398(6) 0.3708(2) 0.14736(10) 0.0299(5) Uani 1 1 d . A .
C1A C 0.63490(7) 0.2522(3) 0.12477(13) 0.0350(7) Uani 1 1 d . . .
H1AA H 0.6172 0.1782 0.0933 0.042 Uiso 1 1 d R . .
H1AB H 0.6521 0.1950 0.1649 0.042 Uiso 1 1 d R . .
C2A C 0.65770(7) 0.3201(3) 0.09047(14) 0.0371(7) Uani 1 1 d . . .
H2AA H 0.6697 0.4154 0.1140 0.045 Uiso 1 1 d R . .
H2AB H 0.6413 0.3445 0.0429 0.045 Uiso 1 1 d R . .
C3A C 0.68742(7) 0.2039(3) 0.09347(14) 0.0397(7) Uani 1 1 d . . .
H3AA H 0.6759 0.1018 0.0811 0.048 Uiso 1 1 d R . .
H3AB H 0.7071 0.1989 0.1402 0.048 Uiso 1 1 d R . .
C4A C 0.70461(8) 0.2456(3) 0.04565(16) 0.0537(8) Uani 1 1 d . . .
H4AA H 0.7231 0.1691 0.0487 0.081 Uiso 1 1 d R . .
H4AB H 0.6849 0.2495 -0.0010 0.081 Uiso 1 1 d R . .
H4AC H 0.7163 0.3473 0.0585 0.081 Uiso 1 1 d R . .
C5A C 0.59140(7) 0.4845(3) 0.08937(13) 0.0322(6) Uani 1 1 d . . .
H5AA H 0.6082 0.5371 0.0753 0.039 Uiso 1 1 d R . .
H5AB H 0.5804 0.5627 0.1068 0.039 Uiso 1 1 d R . .
C6A C 0.55998(7) 0.4119(3) 0.02514(14) 0.0405(7) Uani 1 1 d . . .
H6AA H 0.5412 0.3692 0.0368 0.049 Uiso 1 1 d R . .
H6AB H 0.5702 0.3279 0.0090 0.049 Uiso 1 1 d R . .
C7A C 0.54267(8) 0.5373(3) -0.03159(15) 0.0512(8) Uani 1 1 d . . .
H7AA H 0.5354 0.6254 -0.0124 0.061 Uiso 1 1 d R . .
H7AB H 0.5204 0.4967 -0.0694 0.061 Uiso 1 1 d R . .
C8A C 0.56889(9) 0.5953(3) -0.06015(15) 0.0618(10) Uani 1 1 d . . .
H8AA H 0.5569 0.6750 -0.0947 0.093 Uiso 1 1 d R . .
H8AB H 0.5910 0.6382 -0.0227 0.093 Uiso 1 1 d R . .
H8AC H 0.5758 0.5081 -0.0804 0.093 Uiso 1 1 d R . .
C9A C 0.58903(7) 0.2766(3) 0.16976(14) 0.0375(7) Uani 1 1 d . . .
H9AA H 0.6047 0.2071 0.2065 0.045 Uiso 1 1 d R . .
H9AB H 0.5723 0.2131 0.1314 0.045 Uiso 1 1 d R . .
C10A C 0.56522(8) 0.3731(3) 0.19442(15) 0.0441(8) Uani 1 1 d . . .
H10A H 0.5512 0.4492 0.1594 0.053 Uiso 1 1 d R . .
H10B H 0.5817 0.4288 0.2356 0.053 Uiso 1 1 d R . .
C11A C 0.53931(8) 0.2707(3) 0.21167(15) 0.0479(8) Uani 1 1 d . . .
H11A H 0.5246 0.2076 0.1717 0.057 Uiso 1 1 d R . .
H11B H 0.5224 0.3362 0.2210 0.057 Uiso 1 1 d R . .
C12A C 0.55957(10) 0.1621(4) 0.27247(17) 0.0701(10) Uani 1 1 d . . .
H12A H 0.5422 0.0981 0.2809 0.105 Uiso 1 1 d R . .
H12B H 0.5762 0.0955 0.2629 0.105 Uiso 1 1 d R . .
H12C H 0.5740 0.2252 0.3126 0.105 Uiso 1 1 d R . .
C13A C 0.64175(9) 0.4718(3) 0.20648(15) 0.0367(7) Uani 1 1 d D . .
H13A H 0.6273(6) 0.531(3) 0.2169(12) 0.028(8) Uiso 1 1 d . . .
H13B H 0.6541(6) 0.543(3) 0.1857(12) 0.037(7) Uiso 1 1 d . . .
C14A C 0.67361(11) 0.3827(4) 0.26557(18) 0.0354(10) Uani 0.71 1 d PD A 1
H14A H 0.6904 0.3403 0.2488 0.042 Uiso 0.71 1 d PR A 1
H14B H 0.6632 0.2968 0.2802 0.042 Uiso 0.71 1 d PR A 1
C15A C 0.69478(12) 0.4898(5) 0.3279(2) 0.0550(13) Uani 0.71 1 d PD A 1
H15A H 0.6972 0.5914 0.3107 0.066 Uiso 0.71 1 d PR A 1
H15B H 0.7196 0.4497 0.3564 0.066 Uiso 0.71 1 d PR A 1
C16A C 0.67387(17) 0.5071(7) 0.3711(3) 0.099(2) Uani 0.71 1 d PD A 1
H16A H 0.6869 0.5773 0.4093 0.148 Uiso 0.71 1 d PR A 1
H16B H 0.6492 0.5479 0.3423 0.148 Uiso 0.71 1 d PR A 1
H16C H 0.6718 0.4052 0.3883 0.148 Uiso 0.71 1 d PR A 1
C14B C 0.6596(3) 0.4013(11) 0.2783(4) 0.050(4) Uiso 0.29 1 d PD A 2
H14C H 0.6416 0.3467 0.2886 0.061 Uiso 0.29 1 d PR A 2
H14D H 0.6784 0.3279 0.2799 0.061 Uiso 0.29 1 d PR A 2
C15B C 0.6776(3) 0.5336(13) 0.3317(4) 0.050(4) Uiso 0.29 1 d PD A 2
H15C H 0.6588 0.6112 0.3253 0.060 Uiso 0.29 1 d PR A 2
H15D H 0.6965 0.5824 0.3219 0.060 Uiso 0.29 1 d PR A 2
C16B C 0.6982(4) 0.4743(17) 0.4034(5) 0.085(5) Uiso 0.29 1 d PD A 2
H16D H 0.7092 0.5622 0.4337 0.127 Uiso 0.29 1 d PR A 2
H16E H 0.6793 0.4270 0.4135 0.127 Uiso 0.29 1 d PR A 2
H16F H 0.7174 0.3980 0.4101 0.127 Uiso 0.29 1 d PR A 2
H2ND H 0.3796(7) 1.039(3) 0.0117(15) 0.052(9) Uiso 1 1 d . . .
H2NC H 0.3762(7) 0.937(3) 0.0739(14) 0.054(9) Uiso 1 1 d . . .
H3O' H 0.6129(7) 0.864(3) 0.1220(14) 0.061(9) Uiso 1 1 d . . .
H2NB H 0.8392(6) 0.404(3) 0.2164(12) 0.036(7) Uiso 1 1 d . . .
H2NA H 0.8281(8) 0.380(4) 0.2796(17) 0.076(12) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 N1 O2 121.3(2) . . ?
O1 N1 C1 119.4(2) . . ?
O2 N1 C1 119.3(2) . . ?
C2 N2 H2NB 115.0(14) . . ?
C2 N2 H2NA 120(2) . . ?
H2NB N2 H2NA 124(2) . . ?
C7 N3 O3 115.27(19) . . ?
C6 C1 C2 122.0(2) . . ?
C6 C1 N1 116.6(2) . . ?
C2 C1 N1 121.4(2) . . ?
N2 C2 C1 126.6(2) . . ?
N2 C2 C3 118.0(2) . . ?
C1 C2 C3 115.4(2) . . ?
C4 C3 C2 122.4(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 121.5(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 118.5 . . ?
C6 C5 C4 117.2(2) . . ?
C6 C5 C7 120.3(2) . . ?
C4 C5 C7 122.5(2) . . ?
C5 C6 C1 121.5(2) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.5 . . ?
N3 C7 C5 121.7(2) . . ?
N3 C7 H7 119.1 . . ?
C5 C7 H7 119.2 . . ?
N3' O3' H3O' 106.1(15) . . ?
O2' N1' O1' 121.50(19) . . ?
O2' N1' C1' 119.32(19) . . ?
O1' N1' C1' 119.2(2) . . ?
C2' N2' H2ND 116.2(15) . . ?
C2' N2' H2NC 119.1(17) . . ?
H2ND N2' H2NC 125(2) . . ?
C7' N3' O3' 110.66(19) . . ?
C6' C1' C2' 121.8(2) . . ?
C6' C1' N1' 116.6(2) . . ?
C2' C1' N1' 121.6(2) . . ?
N2' C2' C1' 126.2(2) . . ?
N2' C2' C3' 118.3(2) . . ?
C1' C2' C3' 115.5(2) . . ?
C4' C3' C2' 122.4(2) . . ?
C4' C3' H3' 119.3 . . ?
C2' C3' H3' 118.4 . . ?
C3' C4' C5' 121.5(2) . . ?
C3' C4' H4' 120.0 . . ?
C5' C4' H4' 118.5 . . ?
C6' C5' C4' 117.5(2) . . ?
C6' C5' C7' 120.0(2) . . ?
C4' C5' C7' 122.5(2) . . ?
C5' C6' C1' 121.2(2) . . ?
C5' C6' H6' 119.1 . . ?
C1' C6' H6' 119.7 . . ?
N3' C7' C5' 121.9(2) . . ?
N3' C7' H7' 119.1 . . ?
C5' C7' H7' 119.0 . . ?
C9A N1A C5A 111.78(19) . . ?
C9A N1A C1A 106.53(17) . . ?
C5A N1A C1A 111.27(18) . . ?
C9A N1A C13A 111.2(2) . . ?
C5A N1A C13A 105.81(18) . . ?
C1A N1A C13A 110.3(2) . . ?
C2A C1A N1A 116.0(2) . . ?
C2A C1A H1AA 108.2 . . ?
N1A C1A H1AA 109.1 . . ?
C2A C1A H1AB 107.2 . . ?
N1A C1A H1AB 108.3 . . ?
H1AA C1A H1AB 107.9 . . ?
C3A C2A C1A 110.9(2) . . ?
C3A C2A H2AA 109.5 . . ?
C1A C2A H2AA 108.9 . . ?
C3A C2A H2AB 109.2 . . ?
C1A C2A H2AB 109.6 . . ?
H2AA C2A H2AB 108.8 . . ?
C4A C3A C2A 113.6(2) . . ?
C4A C3A H3AA 109.0 . . ?
C2A C3A H3AA 108.0 . . ?
C4A C3A H3AB 109.0 . . ?
C2A C3A H3AB 108.9 . . ?
H3AA C3A H3AB 108.3 . . ?
C3A C4A H4AA 111.2 . . ?
C3A C4A H4AB 108.6 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 108.7 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N1A C5A C6A 115.8(2) . . ?
N1A C5A H5AA 108.7 . . ?
C6A C5A H5AA 107.7 . . ?
N1A C5A H5AB 108.8 . . ?
C6A C5A H5AB 107.8 . . ?
H5AA C5A H5AB 107.9 . . ?
C5A C6A C7A 109.8(2) . . ?
C5A C6A H6AA 109.3 . . ?
C7A C6A H6AA 110.4 . . ?
C5A C6A H6AB 109.0 . . ?
C7A C6A H6AB 109.6 . . ?
H6AA C6A H6AB 108.7 . . ?
C8A C7A C6A 114.1(2) . . ?
C8A C7A H7AA 108.6 . . ?
C6A C7A H7AA 108.0 . . ?
C8A C7A H7AB 108.1 . . ?
C6A C7A H7AB 110.1 . . ?
H7AA C7A H7AB 107.8 . . ?
C7A C8A H8AA 110.8 . . ?
C7A C8A H8AB 108.6 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.0 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N1A C9A C10A 115.4(2) . . ?
N1A C9A H9AA 108.4 . . ?
C10A C9A H9AA 108.4 . . ?
N1A C9A H9AB 108.6 . . ?
C10A C9A H9AB 107.9 . . ?
H9AA C9A H9AB 108.0 . . ?
C9A C10A C11A 112.1(2) . . ?
C9A C10A H10A 108.7 . . ?
C11A C10A H10A 111.0 . . ?
C9A C10A H10B 108.6 . . ?
C11A C10A H10B 108.0 . . ?
H10A C10A H10B 108.2 . . ?
C12A C11A C10A 114.1(3) . . ?
C12A C11A H11A 108.3 . . ?
C10A C11A H11A 107.8 . . ?
C12A C11A H11B 108.7 . . ?
C10A C11A H11B 109.7 . . ?
H11A C11A H11B 108.1 . . ?
C11A C12A H12A 111.3 . . ?
C11A C12A H12B 108.8 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 108.3 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.4 . . ?
C14B C13A N1A 117.9(4) . . ?
C14B C13A C14A 28.1(4) . . ?
N1A C13A C14A 115.9(2) . . ?
C14B C13A H13A 91.3(16) . . ?
N1A C13A H13A 103.4(16) . . ?
C14A C13A H13A 117.7(16) . . ?
C14B C13A H13B 126.8(14) . . ?
N1A C13A H13B 106.3(14) . . ?
C14A C13A H13B 106.4(14) . . ?
H13A C13A H13B 106(2) . . ?
C15A C14A C13A 111.2(3) . . ?
C15A C14A H14A 110.7 . . ?
C13A C14A H14A 108.9 . . ?
C15A C14A H14B 108.1 . . ?
C13A C14A H14B 109.3 . . ?
H14A C14A H14B 108.5 . . ?
C15A C14A H14D 95.4 . . ?
C13A C14A H14D 147.4 . . ?
H14A C14A H14D 76.8 . . ?
H14B C14A H14D 41.7 . . ?
C16A C15A C14A 111.4(4) . . ?
C16A C15A H15A 109.2 . . ?
C14A C15A H15A 107.8 . . ?
C16A C15A H15B 109.3 . . ?
C14A C15A H15B 110.8 . . ?
H15A C15A H15B 108.3 . . ?
C16A C15A H15D 96.5 . . ?
C14A C15A H15D 119.6 . . ?
H15A C15A H15D 14.1 . . ?
H15B C15A H15D 108.2 . . ?
C15A C16A H16A 111.0 . . ?
C15A C16A H16B 108.8 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 108.7 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C16A H15C 77.5 . . ?
H16A C16A H15C 97.1 . . ?
H16B C16A H15C 41.4 . . ?
H16C C16A H15C 147.4 . . ?
C15A C16A H16D 92.0 . . ?
H16A C16A H16D 28.2 . . ?
H16B C16A H16D 137.1 . . ?
H16C C16A H16D 98.0 . . ?
H15C C16A H16D 114.0 . . ?
C15A C16A H16E 120.4 . . ?
H16A C16A H16E 80.5 . . ?
H16B C16A H16E 122.1 . . ?
H16C C16A H16E 28.9 . . ?
H15C C16A H16E 161.7 . . ?
H16D C16A H16E 71.7 . . ?
C13A C14B C15B 109.1(7) . . ?
C13A C14B H14B 115.5 . . ?
C15B C14B H14B 132.7 . . ?
C13A C14B H14C 111.9 . . ?
C15B C14B H14C 108.8 . . ?
H14B C14B H14C 68.3 . . ?
C13A C14B H14D 107.1 . . ?
C15B C14B H14D 110.8 . . ?
H14B C14B H14D 41.6 . . ?
H14C C14B H14D 109.0 . . ?
C16B C15B C14B 112.9(8) . . ?
C16B C15B H15A 113.4 . . ?
C14B C15B H15A 100.5 . . ?
C16B C15B H16B 87.9 . . ?
C14B C15B H16B 93.1 . . ?
H15A C15B H16B 147.1 . . ?
C16B C15B H15C 114.5 . . ?
C14B C15B H15C 108.8 . . ?
H15A C15B H15C 105.6 . . ?
H16B C15B H15C 41.5 . . ?
C16B C15B H15D 105.0 . . ?
C14B C15B H15D 107.2 . . ?
H15A C15B H15D 8.9 . . ?
H16B C15B H15D 148.7 . . ?
H15C C15B H15D 108.0 . . ?
C15B C16B H16A 76.8 . . ?
C15B C16B H16C 82.4 . . ?
H16A C16B H16C 94.4 . . ?
C15B C16B H16D 108.6 . . ?
H16A C16B H16D 48.5 . . ?
H16C C16B H16D 133.5 . . ?
C15B C16B H16E 105.0 . . ?
H16A C16B H16E 84.0 . . ?
H16C C16B H16E 27.9 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 114.6 . . ?
H16A C16B H16F 157.9 . . ?
H16C C16B H16F 105.7 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N1 1.226(2) . ?
O2 N1 1.240(2) . ?
O3 N3 1.372(2) . ?
N1 C1 1.439(3) . ?
N2 C2 1.352(3) . ?
N2 H2NB 0.94(2) . ?
N2 H2NA 0.90(3) . ?
N3 C7 1.286(3) . ?
C1 C6 1.396(3) . ?
C1 C2 1.406(3) . ?
C2 C3 1.414(3) . ?
C3 C4 1.367(3) . ?
C3 H3 0.9601 . ?
C4 C5 1.408(3) . ?
C4 H4 0.9606 . ?
C5 C6 1.378(3) . ?
C5 C7 1.465(3) . ?
C6 H6 0.9599 . ?
C7 H7 0.9600 . ?
O1' N1' 1.239(2) . ?
O2' N1' 1.238(2) . ?
O3' N3' 1.397(2) . ?
O3' H3O' 1.03(3) . ?
N1' C1' 1.433(3) . ?
N2' C2' 1.346(3) . ?
N2' H2ND 0.96(3) . ?
N2' H2NC 0.91(3) . ?
N3' C7' 1.284(3) . ?
C1' C6' 1.400(3) . ?
C1' C2' 1.412(3) . ?
C2' C3' 1.418(3) . ?
C3' C4' 1.357(3) . ?
C3' H3' 0.9598 . ?
C4' C5' 1.417(3) . ?
C4' H4' 0.9599 . ?
C5' C6' 1.376(3) . ?
C5' C7' 1.461(3) . ?
C6' H6' 0.9599 . ?
C7' H7' 0.9599 . ?
N1A C9A 1.513(3) . ?
N1A C5A 1.515(3) . ?
N1A C1A 1.520(3) . ?
N1A C13A 1.523(3) . ?
C1A C2A 1.519(3) . ?
C1A H1AA 0.9599 . ?
C1A H1AB 0.9601 . ?
C2A C3A 1.518(3) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C3A C4A 1.514(3) . ?
C3A H3AA 0.9601 . ?
C3A H3AB 0.9601 . ?
C4A H4AA 0.9601 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9601 . ?
C5A C6A 1.519(3) . ?
C5A H5AA 0.9599 . ?
C5A H5AB 0.9599 . ?
C6A C7A 1.533(4) . ?
C6A H6AA 0.9603 . ?
C6A H6AB 0.9600 . ?
C7A C8A 1.513(4) . ?
C7A H7AA 0.9599 . ?
C7A H7AB 0.9599 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9601 . ?
C8A H8AC 0.9598 . ?
C9A C10A 1.518(3) . ?
C9A H9AA 0.9597 . ?
C9A H9AB 0.9603 . ?
C10A C11A 1.517(3) . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C11A C12A 1.508(4) . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9601 . ?
C12A H12A 0.9598 . ?
C12A H12B 0.9603 . ?
C12A H12C 0.9599 . ?
C13A C14B 1.510(8) . ?
C13A C14A 1.534(4) . ?
C13A H13A 0.87(2) . ?
C13A H13B 1.00(2) . ?
C14A C15A 1.526(5) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14D 0.5435 . ?
C15A C16A 1.510(6) . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15D 0.8045 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9599 . ?
C16A H16C 0.9599 . ?
C16A H15C 1.2589 . ?
C16A H16D 1.5230 . ?
C16A H16E 1.0822 . ?
C14B C15B 1.537(9) . ?
C14B H14B 0.8962 . ?
C14B H14C 0.9602 . ?
C14B H14D 0.9598 . ?
C15B C16B 1.477(9) . ?
C15B H15A 1.1688 . ?
C15B H16B 1.2561 . ?
C15B H15C 0.9600 . ?
C15B H15D 0.9600 . ?
C16B H16A 1.0178 . ?
C16B H16C 1.1174 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9598 . ?
C16B H16F 0.9601 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2' H2ND O3 0.96(3) 1.94(3) 2.871(3) 164(2) 5_675
N2' H2NC O1' 0.91(3) 2.02(3) 2.658(3) 125(2) .
O3' H3O' O3 1.03(3) 1.49(3) 2.509(2) 170(2) .
O3' H3O' N3 1.03(3) 2.21(3) 3.016(2) 134(2) .
N2 H2NB O2 0.94(2) 1.95(2) 2.654(3) 130.1(19) .
N2 H2NA N3 0.90(3) 2.23(3) 3.122(3) 173(3) 4_645
C6 H6 O1 0.96 2.56 3.433(3) 151.9 7_665
C7 H7 O1 0.96 2.69 3.507(3) 143.3 7_665
C6' H6' O2' 0.96 2.50 3.364(3) 149.4 2_655
C7' H7' O2' 0.96 2.55 3.405(3) 148.9 2_655
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
O1 N1 C1 C6 -4.0(3) . . . . ?
O2 N1 C1 C6 176.3(2) . . . . ?
O1 N1 C1 C2 176.8(2) . . . . ?
O2 N1 C1 C2 -2.9(3) . . . . ?
C6 C1 C2 N2 -179.2(2) . . . . ?
N1 C1 C2 N2 0.0(4) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
N1 C1 C2 C3 178.9(2) . . . . ?
N2 C2 C3 C4 177.5(2) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C2 C3 C4 C5 2.3(4) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C3 C4 C5 C7 176.8(2) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C7 C5 C6 C1 -178.7(2) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
N1 C1 C6 C5 -177.9(2) . . . . ?
O3 N3 C7 C5 -178.25(18) . . . . ?
C6 C5 C7 N3 -178.3(2) . . . . ?
C4 C5 C7 N3 3.7(3) . . . . ?
O2' N1' C1' C6' -8.1(3) . . . . ?
O1' N1' C1' C6' 171.8(2) . . . . ?
O2' N1' C1' C2' 171.9(2) . . . . ?
O1' N1' C1' C2' -8.2(3) . . . . ?
C6' C1' C2' N2' -178.6(2) . . . . ?
N1' C1' C2' N2' 1.4(4) . . . . ?
C6' C1' C2' C3' 2.0(3) . . . . ?
N1' C1' C2' C3' -178.0(2) . . . . ?
N2' C2' C3' C4' 177.8(2) . . . . ?
C1' C2' C3' C4' -2.8(3) . . . . ?
C2' C3' C4' C5' 1.4(3) . . . . ?
C3' C4' C5' C6' 0.8(3) . . . . ?
C3' C4' C5' C7' -179.6(2) . . . . ?
C4' C5' C6' C1' -1.6(3) . . . . ?
C7' C5' C6' C1' 178.8(2) . . . . ?
C2' C1' C6' C5' 0.1(3) . . . . ?
N1' C1' C6' C5' -179.9(2) . . . . ?
O3' N3' C7' C5' 177.26(18) . . . . ?
C6' C5' C7' N3' 170.3(2) . . . . ?
C4' C5' C7' N3' -9.2(3) . . . . ?
C9A N1A C1A C2A 171.7(2) . . . . ?
C5A N1A C1A C2A 49.7(3) . . . . ?
C13A N1A C1A C2A -67.5(3) . . . . ?
N1A C1A C2A C3A 159.9(2) . . . . ?
C1A C2A C3A C4A 165.8(2) . . . . ?
C9A N1A C5A C6A -55.6(3) . . . . ?
C1A N1A C5A C6A 63.4(3) . . . . ?
C13A N1A C5A C6A -176.8(2) . . . . ?
N1A C5A C6A C7A -173.8(2) . . . . ?
C5A C6A C7A C8A 67.3(3) . . . . ?
C5A N1A C9A C10A -58.1(3) . . . . ?
C1A N1A C9A C10A -179.8(2) . . . . ?
C13A N1A C9A C10A 59.9(3) . . . . ?
N1A C9A C10A C11A 176.5(2) . . . . ?
C9A C10A C11A C12A 65.5(3) . . . . ?
C9A N1A C13A C14B 39.7(6) . . . . ?
C5A N1A C13A C14B 161.3(6) . . . . ?
C1A N1A C13A C14B -78.3(6) . . . . ?
C9A N1A C13A C14A 71.2(3) . . . . ?
C5A N1A C13A C14A -167.2(3) . . . . ?
C1A N1A C13A C14A -46.8(3) . . . . ?
C14B C13A C14A C15A -67.3(8) . . . . ?
N1A C13A C14A C15A -168.6(3) . . . . ?
C13A C14A C15A C16A 80.4(5) . . . . ?
N1A C13A C14B C15B -164.7(7) . . . . ?
C14A C13A C14B C15B 102.0(13) . . . . ?
C13A C14B C15B C16B -175.9(10) . . . . ?
