#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:14:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180295 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/09/7150905.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_7150905
loop_
_publ_author_name
'Grabowsky, Simon'
'Pfeuffer, Thomas'
'Morgenroth, Wolfgang'
'Paulmann, Carsten'
'Schirmeister, Tanja'
'Luger, Peter'
_publ_contact_author
;
  Prof. Dr. Peter Luger
  Freie Universität Berlin
  Institut für Chemie und Biochemie
  Kristallographie
  Fabeckstr. 36a
  14195 Berlin
  Germany
;
_publ_section_title
;
 A comparative study on the experimentally derived electron densities
 of three protease inhibitor model compounds
;
_journal_issue                   13
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              2295
_journal_page_last               2307
_journal_paper_doi               10.1039/b802831a
_journal_volume                  6
_journal_year                    2008
_chemical_formula_moiety         'C12 H12 N2 O6'
_chemical_formula_sum            'C12 H12 N2 O6'
_chemical_formula_weight         280.24
_chemical_name_common            'acceptor-substituted aziridine'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.97(3)
_cell_angle_beta                 106.05(3)
_cell_angle_gamma                107.14(3)
_cell_formula_units_Z            4
_cell_length_a                   8.0274(16)
_cell_length_b                   13.333(3)
_cell_length_c                   13.674(3)
_cell_measurement_reflns_used    987
_cell_measurement_temperature    27(2)
_cell_measurement_theta_max      52.33
_cell_measurement_theta_min      26.29
_cell_volume                     1238.5(7)
_computing_cell_refinement
'SAINT, Bruker-AXS inc., 1994-1996, Madison, WI(USA)'
_computing_data_collection
'SMART, Bruker-AXS inc., 1996, Madison, WI(USA)'
_computing_data_reduction
'SORTAV Blessing, R. J. Appl. Cryst. 22, 396 (1989)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      27(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi scans'
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            113442
_diffrn_reflns_theta_full        40.25
_diffrn_reflns_theta_max         51.43
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.426
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         16994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.033
_refine_ls_R_Fsqd_factor         0.045
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s²(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.039
_reflns_number_gt                16994
_reflns_number_total             23550
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b802831a.txt
_cod_data_source_block           Aziridin_conventional
_cod_database_code               7150905
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_U_iso_or_equiv
O1 1.58312(7) 0.97409(5) 0.35172(5) 1 2 0.015
O2 1.53002(7) 1.12269(5) 0.42073(5) 1 2 0.015
O3 0.91992(6) 0.60617(4) 0.45643(4) 1 2 0.012
O4 0.90334(6) 0.77316(4) 0.53653(3) 1 2 0.009
O5 0.35335(6) 0.62169(4) 0.29438(4) 1 2 0.010
O6 0.50117(6) 0.62180(4) 0.46109(3) 1 2 0.010
O1A 0.34277(8) 0.93848(6) 1.11267(5) 1 2 0.016
O2A 0.58931(8) 1.08130(5) 1.13803(4) 1 2 0.014
O3A 0.56524(6) 0.59843(4) 0.73784(4) 1 2 0.011
O4A 0.81743(6) 0.76667(4) 0.81744(3) 1 2 0.009
O5A 1.09949(6) 0.56953(4) 0.92675(4) 1 2 0.011
O6A 1.03700(6) 0.62966(4) 0.78688(3) 1 2 0.009
N1 0.67659(7) 0.60847(4) 0.24636(4) 1 2 0.009
N2 1.48014(6) 1.01910(5) 0.37816(4) 1 2 0.009
N1A 0.74291(7) 0.55868(4) 0.93655(4) 1 2 0.009
N2A 0.50350(7) 0.97962(5) 1.11538(4) 1 2 0.011
C1 0.72370(7) 0.73059(4) 0.29023(4) 1 2 0.008
C2 0.68324(6) 0.66004(4) 0.35709(4) 1 2 0.007
C3 0.92255(7) 0.80566(4) 0.31580(4) 1 2 0.008
C4 1.04759(7) 0.75814(5) 0.29147(4) 1 2 0.009
C5 0.98459(7) 0.92431(4) 0.36397(4) 1 2 0.009
C6 1.16862(7) 0.99524(4) 0.38627(4) 1 2 0.009
C7 1.23116(7) 0.82798(5) 0.31145(4) 1 2 0.010
C8 1.28736(7) 0.94522(4) 0.35783(4) 1 2 0.008
C9 0.84738(6) 0.67321(4) 0.45364(4) 1 2 0.008
C10 1.05850(7) 0.79754(5) 0.63604(4) 1 2 0.011
C11 0.49417(6) 0.63338(4) 0.36686(4) 1 2 0.008
C12 0.32195(8) 0.58932(5) 0.47436(5) 1 2 0.013
C1A 0.86534(7) 0.67825(5) 1.00601(4) 1 2 0.009
C2A 0.84319(6) 0.62759(4) 0.88759(4) 1 2 0.007
C3A 0.77127(7) 0.75659(5) 1.03625(4) 1 2 0.009
C4A 0.58730(7) 0.71354(5) 1.03224(4) 1 2 0.010
C5A 0.86811(7) 0.87401(5) 1.06715(4) 1 2 0.010
C6A 0.78113(7) 0.94830(5) 1.09281(4) 1 2 0.010
C7A 0.50002(7) 0.78712(5) 1.06039(4) 1 2 0.011
C8A 0.59832(7) 0.90272(5) 1.08951(4) 1 2 0.009
C9A 0.72428(6) 0.65952(4) 0.80443(4) 1 2 0.007
C10A 0.71111(8) 0.80760(5) 0.74554(5) 1 2 0.011
C11A 1.00772(6) 0.60545(4) 0.86982(4) 1 2 0.008
C12A 1.19556(8) 0.61363(5) 0.76292(5) 1 2 0.012
H1 0.615067 0.762052 0.26147 1 2 0.018(5)
H4 0.999927 0.666442 0.255078 1 2 0.015(4)
H5 0.889398 0.960526 0.386038 1 2 0.013(4)
H6 1.222156 1.087145 0.424772 1 2 0.020(4)
H7 1.327298 0.791652 0.291069 1 2 0.017(4)
H10A 1.178891 0.790364 0.621215 1 2 0.030(5)
H10B 1.00846 0.739847 0.672275 1 2 0.033(5)
H10C 1.095381 0.883522 0.687327 1 2 0.026(4)
H12A 0.354134 0.586406 0.554312 1 2 0.029(5)
H12B 0.266737 0.652363 0.470613 1 2 0.032(5)
H12C 0.224356 0.508983 0.410457 1 2 0.031(5)
H1N 0.540349 0.562038 0.19367 1 2 0.013(4)
H1A 1.004246 0.69742 1.067255 1 2 0.020(5)
H4A 0.516034 0.622379 1.006743 1 2 0.017(4)
H5A 1.009841 0.910126 1.069748 1 2 0.019(4)
H6A 0.850118 1.038847 1.113975 1 2 0.014(4)
H7A 0.357717 0.754589 1.057929 1 2 0.010(3)
H10D 0.58543 0.805414 0.75865 1 2 0.030(5)
H10E 0.806114 0.891783 0.764282 1 2 0.033(5)
H10F 0.671651 0.75945 0.660254 1 2 0.028(5)
H12D 1.214641 0.542199 0.776849 1 2 0.037(6)
H12E 1.318905 0.690417 0.81214 1 2 0.029(5)
H12F 1.154591 0.597474 0.677134 1 2 0.028(5)
H1NA 0.812189 0.510968 0.957681 1 2 0.014(5)
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O4 C10 115.80(4) 1_555 1_555 1_555 yes
C11 O6 C12 115.58(4) 1_555 1_555 1_555 yes
C9A O4A C10A 114.73(4) 1_555 1_555 1_555 yes
C11A O6A C12A 117.09(4) 1_555 1_555 1_555 yes
C1 N1 C2 62.38(3) 1_555 1_555 1_555 yes
C1 N1 H1N 113.14 1_555 1_555 1_555 yes
C2 N1 H1N 109.06 1_555 1_555 1_555 yes
O1 N2 O2 123.48(6) 1_555 1_555 1_555 yes
O1 N2 C8 118.31(5) 1_555 1_555 1_555 yes
O2 N2 C8 118.21(5) 1_555 1_555 1_555 yes
C1A N1A C2A 62.13(3) 1_555 1_555 1_555 yes
C1A N1A H1NA 107.98 1_555 1_555 1_555 yes
C2A N1A H1NA 109.03 1_555 1_555 1_555 yes
O1A N2A O2A 123.74(6) 1_555 1_555 1_555 yes
O1A N2A C8A 118.23(6) 1_555 1_555 1_555 yes
O2A N2A C8A 118.04(5) 1_555 1_555 1_555 yes
N1 C1 C2 58.82(3) 1_555 1_555 1_555 yes
N1 C1 C3 115.64(4) 1_555 1_555 1_555 yes
N1 C1 H1 119.18 1_555 1_555 1_555 yes
C2 C1 C3 120.22(4) 1_555 1_555 1_555 yes
C2 C1 H1 114.72 1_555 1_555 1_555 yes
C3 C1 H1 116.18 1_555 1_555 1_555 yes
N1 C2 C1 58.80(3) 1_555 1_555 1_555 yes
N1 C2 C9 117.74(4) 1_555 1_555 1_555 yes
N1 C2 C11 115.51(4) 1_555 1_555 1_555 yes
C1 C2 C9 118.19(4) 1_555 1_555 1_555 yes
C1 C2 C11 116.47(4) 1_555 1_555 1_555 yes
C9 C2 C11 117.23(4) 1_555 1_555 1_555 yes
C1 C3 C4 120.32(5) 1_555 1_555 1_555 yes
C1 C3 C5 119.96(4) 1_555 1_555 1_555 yes
C4 C3 C5 119.72(4) 1_555 1_555 1_555 yes
C3 C4 C7 120.48(5) 1_555 1_555 1_555 yes
C3 C4 H4 119.64 1_555 1_555 1_555 yes
C7 C4 H4 119.86 1_555 1_555 1_555 yes
C3 C5 C6 120.48(5) 1_555 1_555 1_555 yes
C3 C5 H5 119.44 1_555 1_555 1_555 yes
C6 C5 H5 120.06 1_555 1_555 1_555 yes
C5 C6 C8 118.28(5) 1_555 1_555 1_555 yes
C5 C6 H6 122.49 1_555 1_555 1_555 yes
C8 C6 H6 119.23 1_555 1_555 1_555 yes
C4 C7 C8 118.33(5) 1_555 1_555 1_555 yes
C4 C7 H7 120.75 1_555 1_555 1_555 yes
C8 C7 H7 120.91 1_555 1_555 1_555 yes
N2 C8 C6 118.85(5) 1_555 1_555 1_555 yes
N2 C8 C7 118.50(5) 1_555 1_555 1_555 yes
C6 C8 C7 122.65(5) 1_555 1_555 1_555 yes
O3 C9 O4 124.67(5) 1_555 1_555 1_555 yes
O3 C9 C2 126.13(5) 1_555 1_555 1_555 yes
O4 C9 C2 109.19(4) 1_555 1_555 1_555 yes
O4 C10 H10A 112.90 1_555 1_555 1_555 yes
O4 C10 H10B 107.71 1_555 1_555 1_555 yes
O4 C10 H10C 105.11 1_555 1_555 1_555 yes
H10A C10 H10B 110.18 1_555 1_555 1_555 yes
H10A C10 H10C 109.13 1_555 1_555 1_555 yes
H10B C10 H10C 111.74 1_555 1_555 1_555 yes
O5 C11 O6 125.39(5) 1_555 1_555 1_555 yes
O5 C11 C2 122.58(4) 1_555 1_555 1_555 yes
O6 C11 C2 112.01(4) 1_555 1_555 1_555 yes
O6 C12 H12A 105.51 1_555 1_555 1_555 yes
O6 C12 H12B 109.53 1_555 1_555 1_555 yes
O6 C12 H12C 109.59 1_555 1_555 1_555 yes
H12A C12 H12B 109.96 1_555 1_555 1_555 yes
H12A C12 H12C 112.31 1_555 1_555 1_555 yes
H12B C12 H12C 109.82 1_555 1_555 1_555 yes
N1A C1A C2A 58.98(3) 1_555 1_555 1_555 yes
N1A C1A C3A 117.25(4) 1_555 1_555 1_555 yes
N1A C1A H1A 117.68 1_555 1_555 1_555 yes
C2A C1A C3A 119.55(4) 1_555 1_555 1_555 yes
C2A C1A H1A 114.26 1_555 1_555 1_555 yes
C3A C1A H1A 116.69 1_555 1_555 1_555 yes
N1A C2A C1A 58.89(3) 1_555 1_555 1_555 yes
N1A C2A C9A 116.37(4) 1_555 1_555 1_555 yes
N1A C2A C11A 116.25(4) 1_555 1_555 1_555 yes
C1A C2A C9A 117.38(4) 1_555 1_555 1_555 yes
C1A C2A C11A 116.39(4) 1_555 1_555 1_555 yes
C9A C2A C11A 118.11(4) 1_555 1_555 1_555 yes
C1A C3A C4A 120.47(5) 1_555 1_555 1_555 yes
C1A C3A C5A 119.47(4) 1_555 1_555 1_555 yes
C4A C3A C5A 120.06(5) 1_555 1_555 1_555 yes
C3A C4A C7A 120.21(5) 1_555 1_555 1_555 yes
C3A C4A H4A 118.05 1_555 1_555 1_555 yes
C7A C4A H4A 121.74 1_555 1_555 1_555 yes
C3A C5A C6A 120.43(5) 1_555 1_555 1_555 yes
C3A C5A H5A 122.03 1_555 1_555 1_555 yes
C6A C5A H5A 117.52 1_555 1_555 1_555 yes
C5A C6A C8A 118.05(5) 1_555 1_555 1_555 yes
C5A C6A H6A 122.18 1_555 1_555 1_555 yes
C8A C6A H6A 119.77 1_555 1_555 1_555 yes
C4A C7A C8A 118.50(5) 1_555 1_555 1_555 yes
C4A C7A H7A 120.75 1_555 1_555 1_555 yes
C8A C7A H7A 120.74 1_555 1_555 1_555 yes
N2A C8A C6A 118.86(5) 1_555 1_555 1_555 yes
N2A C8A C7A 118.40(5) 1_555 1_555 1_555 yes
C6A C8A C7A 122.73(5) 1_555 1_555 1_555 yes
O3A C9A O4A 124.49(5) 1_555 1_555 1_555 yes
O3A C9A C2A 124.99(5) 1_555 1_555 1_555 yes
O4A C9A C2A 110.48(4) 1_555 1_555 1_555 yes
O4A C10A H10D 111.15 1_555 1_555 1_555 yes
O4A C10A H10E 105.10 1_555 1_555 1_555 yes
O4A C10A H10F 112.71 1_555 1_555 1_555 yes
H10D C10A H10E 112.54 1_555 1_555 1_555 yes
H10D C10A H10F 108.03 1_555 1_555 1_555 yes
H10E C10A H10F 107.31 1_555 1_555 1_555 yes
O5A C11A O6A 125.79(5) 1_555 1_555 1_555 yes
O5A C11A C2A 122.20(4) 1_555 1_555 1_555 yes
O6A C11A C2A 112.01(4) 1_555 1_555 1_555 yes
O6A C12A H12D 111.72 1_555 1_555 1_555 yes
O6A C12A H12E 108.14 1_555 1_555 1_555 yes
O6A C12A H12F 103.64 1_555 1_555 1_555 yes
H12D C12A H12E 111.77 1_555 1_555 1_555 yes
H12D C12A H12F 109.55 1_555 1_555 1_555 yes
H12E C12A H12F 111.74 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N2 1.2298(7) 1_555 1_555 yes
O2 N2 1.2287(8) 1_555 1_555 yes
O3 C9 1.2052(7) 1_555 1_555 yes
O4 C9 1.3405(7) 1_555 1_555 yes
O4 C10 1.4453(7) 1_555 1_555 yes
O5 C11 1.2148(6) 1_555 1_555 yes
O6 C11 1.3273(6) 1_555 1_555 yes
O6 C12 1.4528(7) 1_555 1_555 yes
O1A N2A 1.2298(7) 1_555 1_555 yes
O2A N2A 1.2284(8) 1_555 1_555 yes
O3A C9A 1.2077(6) 1_555 1_555 yes
O4A C9A 1.3374(6) 1_555 1_555 yes
O4A C10A 1.4486(7) 1_555 1_555 yes
O5A C11A 1.2140(6) 1_555 1_555 yes
O6A C11A 1.3228(6) 1_555 1_555 yes
O6A C12A 1.4580(7) 1_555 1_555 yes
N1 C1 1.4588(7) 1_555 1_555 yes
N1 C2 1.4590(7) 1_555 1_555 yes
N1 H1N 1.0090 1_555 1_555 yes
N2 C8 1.4681(7) 1_555 1_555 yes
N1A C1A 1.4618(7) 1_555 1_555 yes
N1A C2A 1.4631(7) 1_555 1_555 yes
N1A H1NA 1.0090 1_555 1_555 yes
N2A C8A 1.4714(7) 1_555 1_555 yes
C1 C2 1.5110(7) 1_555 1_555 yes
C1 C3 1.4930(7) 1_555 1_555 yes
C1 H1 1.0990 1_555 1_555 yes
C2 C9 1.5112(6) 1_555 1_555 yes
C2 C11 1.5061(7) 1_555 1_555 yes
C3 C4 1.4011(7) 1_555 1_555 yes
C3 C5 1.4019(7) 1_555 1_555 yes
C4 C7 1.3935(7) 1_555 1_555 yes
C4 H4 1.0830 1_555 1_555 yes
C5 C6 1.3923(7) 1_555 1_555 yes
C5 H5 1.0830 1_555 1_555 yes
C6 C8 1.3935(7) 1_555 1_555 yes
C6 H6 1.0830 1_555 1_555 yes
C7 C8 1.3891(7) 1_555 1_555 yes
C7 H7 1.0830 1_555 1_555 yes
C10 H10A 1.0660 1_555 1_555 yes
C10 H10B 1.0660 1_555 1_555 yes
C10 H10C 1.0660 1_555 1_555 yes
C12 H12A 1.0660 1_555 1_555 yes
C12 H12B 1.0660 1_555 1_555 yes
C12 H12C 1.0660 1_555 1_555 yes
C1A C2A 1.5093(7) 1_555 1_555 yes
C1A C3A 1.4940(7) 1_555 1_555 yes
C1A H1A 1.0990 1_555 1_555 yes
C2A C9A 1.5136(7) 1_555 1_555 yes
C2A C11A 1.5027(7) 1_555 1_555 yes
C3A C4A 1.3970(7) 1_555 1_555 yes
C3A C5A 1.4039(8) 1_555 1_555 yes
C4A C7A 1.3957(8) 1_555 1_555 yes
C4A H4A 1.0830 1_555 1_555 yes
C5A C6A 1.3942(8) 1_555 1_555 yes
C5A H5A 1.0830 1_555 1_555 yes
C6A C8A 1.3955(7) 1_555 1_555 yes
C6A H6A 1.0830 1_555 1_555 yes
C7A C8A 1.3888(8) 1_555 1_555 yes
C7A H7A 1.0830 1_555 1_555 yes
C10A H10D 1.0660 1_555 1_555 yes
C10A H10E 1.0660 1_555 1_555 yes
C10A H10F 1.0660 1_555 1_555 yes
C12A H12D 1.0660 1_555 1_555 yes
C12A H12E 1.0660 1_555 1_555 yes
C12A H12F 1.0660 1_555 1_555 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 O4 C9 O3 -1.90(5) 1_555 1_555 1_555 1_555 yes
C10 O4 C9 C2 179.11(6) 1_555 1_555 1_555 1_555 yes
C9 O4 C10 H10A 53.46 1_555 1_555 1_555 1_555 yes
C9 O4 C10 H10B -68.41 1_555 1_555 1_555 1_555 yes
C9 O4 C10 H10C 172.31 1_555 1_555 1_555 1_555 yes
C12 O6 C11 O5 1.81(5) 1_555 1_555 1_555 1_555 yes
C12 O6 C11 C2 -176.51(6) 1_555 1_555 1_555 1_555 yes
C11 O6 C12 H12A -178.37 1_555 1_555 1_555 1_555 yes
C11 O6 C12 H12B -60.05 1_555 1_555 1_555 1_555 yes
C11 O6 C12 H12C 60.50 1_555 1_555 1_555 1_555 yes
C10A O4A C9A O3A 1.11(5) 1_555 1_555 1_555 1_555 yes
C10A O4A C9A C2A -176.72(6) 1_555 1_555 1_555 1_555 yes
C9A O4A C10A H10D 59.95 1_555 1_555 1_555 1_555 yes
C9A O4A C10A H10E -178.04 1_555 1_555 1_555 1_555 yes
C9A O4A C10A H10F -61.49 1_555 1_555 1_555 1_555 yes
C12A O6A C11A O5A -1.11(5) 1_555 1_555 1_555 1_555 yes
C12A O6A C11A C2A 178.87(6) 1_555 1_555 1_555 1_555 yes
C11A O6A C12A H12D 35.27 1_555 1_555 1_555 1_555 yes
C11A O6A C12A H12E -88.14 1_555 1_555 1_555 1_555 yes
C11A O6A C12A H12F 153.13 1_555 1_555 1_555 1_555 yes
C2 N1 C1 C3 111.23(5) 1_555 1_555 1_555 1_555 yes
C1 N1 C2 C9 -107.79(5) 1_555 1_555 1_555 1_555 yes
C1 N1 C2 C11 106.76(5) 1_555 1_555 1_555 1_555 yes
C2 N1 C1 H1 -102.83 1_555 1_555 1_555 1_555 yes
H1N N1 C1 C2 100.21 1_555 1_555 1_555 1_555 yes
H1N N1 C1 C3 -148.56 1_555 1_555 1_555 1_555 yes
H1N N1 C1 H1 -2.62 1_555 1_555 1_555 1_555 yes
H1N N1 C2 C1 -106.76 1_555 1_555 1_555 1_555 yes
H1N N1 C2 C9 145.45 1_555 1_555 1_555 1_555 yes
H1N N1 C2 C11 0.00 1_555 1_555 1_555 1_555 yes
O1 N2 C8 C6 -179.27(8) 1_555 1_555 1_555 1_555 yes
O1 N2 C8 C7 1.08(5) 1_555 1_555 1_555 1_555 yes
O2 N2 C8 C6 0.73(5) 1_555 1_555 1_555 1_555 yes
O2 N2 C8 C7 -178.92(8) 1_555 1_555 1_555 1_555 yes
C2A N1A C1A C3A 109.73(5) 1_555 1_555 1_555 1_555 yes
C1A N1A C2A C9A -107.48(5) 1_555 1_555 1_555 1_555 yes
C1A N1A C2A C11A 106.34(5) 1_555 1_555 1_555 1_555 yes
C2A N1A C1A H1A -103.06 1_555 1_555 1_555 1_555 yes
H1NA N1A C1A C2A 102.49 1_555 1_555 1_555 1_555 yes
H1NA N1A C1A C3A -147.78 1_555 1_555 1_555 1_555 yes
H1NA N1A C1A H1A -0.57 1_555 1_555 1_555 1_555 yes
H1NA N1A C2A C1A -100.77 1_555 1_555 1_555 1_555 yes
H1NA N1A C2A C9A 151.75 1_555 1_555 1_555 1_555 yes
H1NA N1A C2A C11A 5.56 1_555 1_555 1_555 1_555 yes
O1A N2A C8A C6A -179.67(8) 1_555 1_555 1_555 1_555 yes
O1A N2A C8A C7A 1.72(6) 1_555 1_555 1_555 1_555 yes
O2A N2A C8A C6A 0.62(5) 1_555 1_555 1_555 1_555 yes
O2A N2A C8A C7A -177.99(8) 1_555 1_555 1_555 1_555 yes
N1 C1 C2 C9 107.02(5) 1_555 1_555 1_555 1_555 yes
N1 C1 C2 C11 -105.12(5) 1_555 1_555 1_555 1_555 yes
N1 C1 C3 C4 3.77(5) 1_555 1_555 1_555 1_555 yes
N1 C1 C3 C5 -176.50(7) 1_555 1_555 1_555 1_555 yes
C3 C1 C2 N1 -103.47(5) 1_555 1_555 1_555 1_555 yes
C2 C1 C3 C4 71.12(6) 1_555 1_555 1_555 1_555 yes
C2 C1 C3 C5 -109.14(6) 1_555 1_555 1_555 1_555 yes
C3 C1 C2 C9 3.56(4) 1_555 1_555 1_555 1_555 yes
C3 C1 C2 C11 151.41(7) 1_555 1_555 1_555 1_555 yes
H1 C1 C2 N1 110.41 1_555 1_555 1_555 1_555 yes
H1 C1 C2 C9 -142.57 1_555 1_555 1_555 1_555 yes
H1 C1 C2 C11 5.29 1_555 1_555 1_555 1_555 yes
H1 C1 C3 C4 -143.22 1_555 1_555 1_555 1_555 yes
H1 C1 C3 C5 36.51 1_555 1_555 1_555 1_555 yes
N1 C2 C9 O3 -37.95(6) 1_555 1_555 1_555 1_555 yes
N1 C2 C9 O4 141.02(6) 1_555 1_555 1_555 1_555 yes
N1 C2 C11 O5 -34.77(5) 1_555 1_555 1_555 1_555 yes
N1 C2 C11 O6 143.60(6) 1_555 1_555 1_555 1_555 yes
C1 C2 C9 O3 -105.48(7) 1_555 1_555 1_555 1_555 yes
C1 C2 C9 O4 73.49(5) 1_555 1_555 1_555 1_555 yes
C1 C2 C11 O5 31.43(5) 1_555 1_555 1_555 1_555 yes
C1 C2 C11 O6 -150.20(6) 1_555 1_555 1_555 1_555 yes
C11 C2 C9 O3 106.90(7) 1_555 1_555 1_555 1_555 yes
C11 C2 C9 O4 -74.13(5) 1_555 1_555 1_555 1_555 yes
C9 C2 C11 O5 179.60(7) 1_555 1_555 1_555 1_555 yes
C9 C2 C11 O6 -2.03(4) 1_555 1_555 1_555 1_555 yes
C1 C3 C4 C7 177.63(8) 1_555 1_555 1_555 1_555 yes
C1 C3 C4 H4 -0.93 1_555 1_555 1_555 1_555 yes
C1 C3 C5 C6 -178.78(8) 1_555 1_555 1_555 1_555 yes
C1 C3 C5 H5 3.04 1_555 1_555 1_555 1_555 yes
C4 C3 C5 C6 0.96(5) 1_555 1_555 1_555 1_555 yes
C5 C3 C4 C7 -2.11(5) 1_555 1_555 1_555 1_555 yes
C5 C3 C4 H4 179.34 1_555 1_555 1_555 1_555 yes
C4 C3 C5 H5 -177.23 1_555 1_555 1_555 1_555 yes
C3 C4 C7 C8 1.21(5) 1_555 1_555 1_555 1_555 yes
C3 C4 C7 H7 -178.61 1_555 1_555 1_555 1_555 yes
H4 C4 C7 C8 179.76 1_555 1_555 1_555 1_555 yes
H4 C4 C7 H7 -0.06 1_555 1_555 1_555 1_555 yes
C3 C5 C6 C8 1.04(5) 1_555 1_555 1_555 1_555 yes
C3 C5 C6 H6 -178.84 1_555 1_555 1_555 1_555 yes
H5 C5 C6 C8 179.21 1_555 1_555 1_555 1_555 yes
H5 C5 C6 H6 -0.67 1_555 1_555 1_555 1_555 yes
C5 C6 C8 N2 178.38(7) 1_555 1_555 1_555 1_555 yes
C5 C6 C8 C7 -1.98(5) 1_555 1_555 1_555 1_555 yes
H6 C6 C8 N2 -1.74 1_555 1_555 1_555 1_555 yes
H6 C6 C8 C7 177.90 1_555 1_555 1_555 1_555 yes
C4 C7 C8 N2 -179.50(8) 1_555 1_555 1_555 1_555 yes
C4 C7 C8 C6 0.86(5) 1_555 1_555 1_555 1_555 yes
H7 C7 C8 N2 0.32 1_555 1_555 1_555 1_555 yes
H7 C7 C8 C6 -179.32 1_555 1_555 1_555 1_555 yes
N1A C1A C2A C9A 105.76(5) 1_555 1_555 1_555 1_555 yes
N1A C1A C2A C11A -106.10(5) 1_555 1_555 1_555 1_555 yes
N1A C1A C3A C4A 21.53(5) 1_555 1_555 1_555 1_555 yes
N1A C1A C3A C5A -157.45(7) 1_555 1_555 1_555 1_555 yes
C3A C1A C2A N1A -105.85(5) 1_555 1_555 1_555 1_555 yes
C2A C1A C3A C4A 89.55(6) 1_555 1_555 1_555 1_555 yes
C2A C1A C3A C5A -89.43(6) 1_555 1_555 1_555 1_555 yes
C3A C1A C2A C9A -0.09(4) 1_555 1_555 1_555 1_555 yes
C3A C1A C2A C11A 148.05(7) 1_555 1_555 1_555 1_555 yes
H1A C1A C2A N1A 108.88 1_555 1_555 1_555 1_555 yes
H1A C1A C2A C9A -145.36 1_555 1_555 1_555 1_555 yes
H1A C1A C2A C11A 2.78 1_555 1_555 1_555 1_555 yes
H1A C1A C3A C4A -126.00 1_555 1_555 1_555 1_555 yes
H1A C1A C3A C5A 55.02 1_555 1_555 1_555 1_555 yes
N1A C2A C9A O3A -37.33(5) 1_555 1_555 1_555 1_555 yes
N1A C2A C9A O4A 140.48(6) 1_555 1_555 1_555 1_555 yes
N1A C2A C11A O5A -27.62(5) 1_555 1_555 1_555 1_555 yes
N1A C2A C11A O6A 152.39(6) 1_555 1_555 1_555 1_555 yes
C1A C2A C9A O3A -104.21(7) 1_555 1_555 1_555 1_555 yes
C1A C2A C9A O4A 73.60(5) 1_555 1_555 1_555 1_555 yes
C1A C2A C11A O5A 38.90(5) 1_555 1_555 1_555 1_555 yes
C1A C2A C11A O6A -141.09(6) 1_555 1_555 1_555 1_555 yes
C11A C2A C9A O3A 108.21(7) 1_555 1_555 1_555 1_555 yes
C11A C2A C9A O4A -73.98(5) 1_555 1_555 1_555 1_555 yes
C9A C2A C11A O5A -173.20(7) 1_555 1_555 1_555 1_555 yes
C9A C2A C11A O6A 6.81(4) 1_555 1_555 1_555 1_555 yes
C1A C3A C4A C7A -179.89(8) 1_555 1_555 1_555 1_555 yes
C1A C3A C4A H4A 0.03 1_555 1_555 1_555 1_555 yes
C1A C3A C5A C6A 178.26(8) 1_555 1_555 1_555 1_555 yes
C1A C3A C5A H5A 0.09 1_555 1_555 1_555 1_555 yes
C4A C3A C5A C6A -0.72(5) 1_555 1_555 1_555 1_555 yes
C5A C3A C4A C7A -0.91(5) 1_555 1_555 1_555 1_555 yes
C5A C3A C4A H4A 179.00 1_555 1_555 1_555 1_555 yes
C4A C3A C5A H5A -178.89 1_555 1_555 1_555 1_555 yes
C3A C4A C7A C8A 1.58(5) 1_555 1_555 1_555 1_555 yes
C3A C4A C7A H7A -179.69 1_555 1_555 1_555 1_555 yes
H4A C4A C7A C8A -178.33 1_555 1_555 1_555 1_555 yes
H4A C4A C7A H7A 0.40 1_555 1_555 1_555 1_555 yes
C3A C5A C6A C8A 1.61(5) 1_555 1_555 1_555 1_555 yes
C3A C5A C6A H6A -177.69 1_555 1_555 1_555 1_555 yes
H5A C5A C6A C8A 179.86 1_555 1_555 1_555 1_555 yes
H5A C5A C6A H6A 0.57 1_555 1_555 1_555 1_555 yes
C5A C6A C8A N2A -179.47(8) 1_555 1_555 1_555 1_555 yes
C5A C6A C8A C7A -0.92(5) 1_555 1_555 1_555 1_555 yes
H6A C6A C8A N2A -0.16 1_555 1_555 1_555 1_555 yes
H6A C6A C8A C7A 178.39 1_555 1_555 1_555 1_555 yes
C4A C7A C8A N2A 177.89(8) 1_555 1_555 1_555 1_555 yes
C4A C7A C8A C6A -0.67(5) 1_555 1_555 1_555 1_555 yes
H7A C7A C8A N2A -0.84 1_555 1_555 1_555 1_555 yes
H7A C7A C8A C6A -179.39 1_555 1_555 1_555 1_555 yes
