#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:56:56 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179605 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/69/4506920.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_4506920
loop_
_publ_author_name
'Bolton, Onas'
'Simke, Leah R.'
'Pagoria, Philip F.'
'Matzger, Adam J.'
_publ_section_title
;
 High Power Explosive with Good Sensitivity: A 2:1 Cocrystal of CL-20:HMX
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4311
_journal_paper_doi               10.1021/cg3010882
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C6 H6 N12 O12, 0.5(C4 H8 N8 O8)'
_chemical_formula_sum            'C8 H10 N16 O16'
_chemical_formula_weight         586.26
_chemical_melting_point          235
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.233(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.3455(12)
_cell_length_b                   9.9361(5)
_cell_length_c                   12.1419(7)
_cell_measurement_reflns_used    9696
_cell_measurement_temperature    95
_cell_measurement_theta_max      66.56
_cell_measurement_theta_min      6.66
_cell_volume                     1946.4(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      95
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13355
_diffrn_reflns_theta_full        66.57
_diffrn_reflns_theta_max         66.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     389
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0451P)²+4.1669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                3040
_reflns_number_total             3397
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            cg3010882_si_002.cif
_cod_data_source_block           2CL20-1HMX
_cod_original_cell_volume        1946.42(20)
_cod_database_code               4506920
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
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
O(1A) O 0.4051(2) 0.3977(4) -0.1558(3) 0.0191(10) Uani 0.50 1 d P
O(1B) O 0.4427(2) 0.4889(4) -0.0978(3) 0.0254(10) Uani 0.50 1 d P
O(2A) O 0.4637(2) 0.2683(4) -0.0213(3) 0.0270(11) Uani 0.50 1 d P
O(2B) O 0.5024(2) 0.3670(4) 0.0426(3) 0.0211(10) Uani 0.50 1 d P
O(3) O 0.45470(11) 0.77983(19) 0.21270(18) 0.0271(8) Uani 1.00 1 d .
O(4) O 0.49532(12) 0.6057(2) 0.31682(17) 0.0281(9) Uani 1.00 1 d .
O(5) O 0.29309(12) 0.30488(19) 0.35430(16) 0.0234(8) Uani 1.00 1 d .
O(6) O 0.17625(11) 0.41124(18) 0.30170(16) 0.0196(8) Uani 1.00 1 d .
O(7) O 0.18141(10) 0.14668(18) 0.03566(15) 0.0174(7) Uani 1.00 1 d .
O(8) O 0.30610(12) 0.09017(19) 0.11216(19) 0.0292(9) Uani 1.00 1 d .
O(9) O 0.06672(11) 0.40614(17) 0.04396(16) 0.0176(7) Uani 1.00 1 d .
O(10) O 0.07606(11) 0.58651(17) 0.14717(16) 0.0183(7) Uani 1.00 1 d .
O(11) O 0.30790(12) 0.6878(2) -0.17233(15) 0.0229(8) Uani 1.00 1 d .
O(12) O 0.34902(12) 0.82345(19) -0.03251(16) 0.0224(8) Uani 1.00 1 d .
O(13) O 0.15872(11) 0.84278(19) -0.07428(16) 0.0211(8) Uani 1.00 1 d .
O(14) O 0.16915(11) 0.85523(18) 0.10692(16) 0.0199(8) Uani 1.00 1 d .
O(15) O 0.09706(12) 0.91634(19) 0.31332(16) 0.0223(8) Uani 1.00 1 d .
O(16) O 0.10167(11) 1.13333(18) 0.28818(15) 0.0194(8) Uani 1.00 1 d .
N(1) N 0.36798(13) 0.4062(2) 0.01324(18) 0.0180(9) Uani 1.00 1 d .
N(2A) N 0.4152(3) 0.3542(5) -0.0604(4) 0.0179(10) Uani 0.50 1 d P
N(2B) N 0.4424(3) 0.4191(5) -0.0158(4) 0.0159(10) Uani 0.50 1 d P
N(3) N 0.39206(12) 0.5819(2) 0.17208(17) 0.0144(8) Uani 1.00 1 d .
N(4) N 0.45101(13) 0.6630(2) 0.24140(19) 0.0191(9) Uani 1.00 1 d .
N(5) N 0.29218(12) 0.4905(2) 0.25333(18) 0.0134(8) Uani 1.00 1 d .
N(6) N 0.25109(13) 0.3956(2) 0.30611(17) 0.0157(8) Uani 1.00 1 d .
N(7) N 0.27103(12) 0.3085(2) 0.10034(17) 0.0128(8) Uani 1.00 1 d .
N(8) N 0.25228(13) 0.1709(2) 0.07904(18) 0.0162(8) Uani 1.00 1 d .
N(9) N 0.18864(12) 0.5103(2) 0.08482(17) 0.0129(8) Uani 1.00 1 d .
N(10) N 0.10444(12) 0.4993(2) 0.09391(17) 0.0126(8) Uani 1.00 1 d .
N(11) N 0.29857(13) 0.6213(2) 0.00091(17) 0.0149(8) Uani 1.00 1 d .
N(12) N 0.32145(13) 0.7177(2) -0.07327(19) 0.0182(8) Uani 1.00 1 d .
N(13) N 0.04575(12) 0.8810(2) 0.00268(18) 0.0144(8) Uani 1.00 1 d .
N(14) N 0.13017(13) 0.8571(2) 0.01154(18) 0.0153(8) Uani 1.00 1 d .
N(15) N 0.02129(13) 1.0101(2) 0.16369(17) 0.0142(8) Uani 1.00 1 d .
N(16) N 0.07747(13) 1.0188(2) 0.26026(18) 0.0162(8) Uani 1.00 1 d .
C(1) C 0.29402(15) 0.4812(3) -0.0325(2) 0.0151(9) Uani 1.00 1 d .
C(2) C 0.22540(15) 0.4096(2) 0.0241(2) 0.0120(9) Uani 1.00 1 d .
C(3) C 0.35843(15) 0.3457(3) 0.1195(2) 0.0154(9) Uani 1.00 1 d .
C(4) C 0.37107(15) 0.4545(3) 0.2171(2) 0.0138(9) Uani 1.00 1 d .
C(5) C 0.31504(15) 0.6491(3) 0.1182(2) 0.0137(9) Uani 1.00 1 d .
C(6) C 0.24369(15) 0.5811(2) 0.1717(2) 0.0134(9) Uani 1.00 1 d .
C(7) C -0.00452(15) 0.8597(2) -0.1051(2) 0.0137(9) Uani 1.00 1 d .
C(8) C 0.01028(15) 0.8818(2) 0.1058(2) 0.0135(9) Uani 1.00 1 d .
H(1) H 0.2818 0.4724 -0.1156 0.018 Uiso 1.00 1 calc R
H(2) H 0.1829 0.3656 -0.0329 0.014 Uiso 1.00 1 calc R
H(3) H 0.3953 0.2658 0.1374 0.018 Uiso 1.00 1 calc R
H(4) H 0.4136 0.4252 0.2812 0.017 Uiso 1.00 1 calc R
H(5) H 0.3174 0.7483 0.1327 0.016 Uiso 1.00 1 calc R
H(6) H 0.2128 0.6492 0.2096 0.016 Uiso 1.00 1 calc R
H(7A) H -0.0575 0.8166 -0.0954 0.016 Uiso 1.00 1 calc R
H(7B) H 0.0248 0.7988 -0.1503 0.016 Uiso 1.00 1 calc R
H(8A) H -0.0497 0.8613 0.0881 0.016 Uiso 1.00 1 calc R
H(8B) H 0.0368 0.8101 0.1558 0.016 Uiso 1.00 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O(2B) O(1B) N(2B) 102.8(4) yes 3_665 .
O(1B) O(2B) N(2B) 100.8(4) yes 3_665 .
N(2A) N(1) C(1) 117.7(3) yes . .
N(2A) N(1) C(3) 125.1(3) yes . .
N(2B) N(1) C(1) 126.2(3) yes . .
N(2B) N(1) C(3) 120.7(3) yes . .
C(1) N(1) C(3) 110.5(2) yes . .
O(1A) N(2A) O(2A) 127.1(5) yes . .
O(1A) N(2A) N(1) 118.6(4) yes . .
O(2A) N(2A) N(1) 114.3(5) yes . .
O(1B) N(2B) O(2B) 127.3(5) yes . .
O(1B) N(2B) N(1) 113.5(4) yes . .
O(2B) N(2B) N(1) 119.1(5) yes . .
N(4) N(3) C(4) 116.90(19) yes . .
N(4) N(3) C(5) 116.90(19) yes . .
C(4) N(3) C(5) 109.04(19) yes . .
O(3) N(4) O(4) 127.8(2) yes . .
O(3) N(4) N(3) 115.52(20) yes . .
O(4) N(4) N(3) 116.4(2) yes . .
N(6) N(5) C(4) 119.36(19) yes . .
N(6) N(5) C(6) 118.86(19) yes . .
C(4) N(5) C(6) 110.5(2) yes . .
O(5) N(6) O(6) 126.4(2) yes . .
O(5) N(6) N(5) 116.7(2) yes . .
O(6) N(6) N(5) 116.87(19) yes . .
N(8) N(7) C(2) 117.88(17) yes . .
N(8) N(7) C(3) 116.88(19) yes . .
C(2) N(7) C(3) 108.01(19) yes . .
O(7) N(8) O(8) 127.1(2) yes . .
O(7) N(8) N(7) 115.65(19) yes . .
O(8) N(8) N(7) 117.04(19) yes . .
N(10) N(9) C(2) 118.96(18) yes . .
N(10) N(9) C(6) 118.81(20) yes . .
C(2) N(9) C(6) 116.75(19) yes . .
O(9) N(10) O(10) 126.9(2) yes . .
O(9) N(10) N(9) 116.41(20) yes . .
O(10) N(10) N(9) 116.66(18) yes . .
N(12) N(11) C(1) 118.8(2) yes . .
N(12) N(11) C(5) 118.56(20) yes . .
C(1) N(11) C(5) 117.19(20) yes . .
O(11) N(12) O(12) 127.3(2) yes . .
O(11) N(12) N(11) 116.1(2) yes . .
O(12) N(12) N(11) 116.6(2) yes . .
N(14) N(13) C(7) 117.3(2) yes . .
N(14) N(13) C(8) 117.43(19) yes . .
C(7) N(13) C(8) 122.05(19) yes . .
O(13) N(14) O(14) 126.4(2) yes . .
O(13) N(14) N(13) 117.85(19) yes . .
O(14) N(14) N(13) 115.8(2) yes . .
N(16) N(15) C(7) 113.76(18) yes . 3_575
N(16) N(15) C(8) 118.85(19) yes . .
C(7) N(15) C(8) 122.39(19) yes 3_575 .
O(15) N(16) O(16) 125.4(2) yes . .
O(15) N(16) N(15) 118.84(20) yes . .
O(16) N(16) N(15) 115.72(19) yes . .
N(1) C(1) N(11) 112.57(19) yes . .
N(1) C(1) C(2) 102.03(20) yes . .
N(11) C(1) C(2) 108.6(2) yes . .
N(7) C(2) N(9) 111.27(19) yes . .
N(7) C(2) C(1) 104.84(19) yes . .
N(9) C(2) C(1) 107.22(19) yes . .
N(1) C(3) N(7) 101.86(18) yes . .
N(1) C(3) C(4) 111.1(2) yes . .
N(7) C(3) C(4) 107.3(2) yes . .
N(3) C(4) N(5) 99.98(19) yes . .
N(3) C(4) C(3) 108.9(2) yes . .
N(5) C(4) C(3) 111.82(19) yes . .
N(3) C(5) N(11) 111.2(2) yes . .
N(3) C(5) C(6) 104.94(19) yes . .
N(11) C(5) C(6) 107.04(19) yes . .
N(5) C(6) N(9) 113.32(19) yes . .
N(5) C(6) C(5) 100.70(18) yes . .
N(9) C(6) C(5) 108.8(2) yes . .
N(13) C(7) N(15) 109.95(19) yes . 3_575
N(13) C(8) N(15) 112.5(2) yes . .
N(1) C(1) H(1) 111.076 yes . .
N(11) C(1) H(1) 111.084 yes . .
C(2) C(1) H(1) 111.081 yes . .
N(7) C(2) H(2) 111.096 yes . .
N(9) C(2) H(2) 111.090 yes . .
C(1) C(2) H(2) 111.095 yes . .
N(1) C(3) H(3) 112.005 yes . .
N(7) C(3) H(3) 112.007 yes . .
C(4) C(3) H(3) 112.001 yes . .
N(3) C(4) H(4) 111.860 yes . .
N(5) C(4) H(4) 111.855 yes . .
C(3) C(4) H(4) 111.853 yes . .
N(3) C(5) H(5) 111.133 yes . .
N(11) C(5) H(5) 111.131 yes . .
C(6) C(5) H(5) 111.119 yes . .
N(5) C(6) H(6) 111.191 yes . .
N(9) C(6) H(6) 111.194 yes . .
C(5) C(6) H(6) 111.195 yes . .
N(13) C(7) H(7A) 109.675 yes . .
N(13) C(7) H(7B) 109.676 yes . .
N(15) C(7) H(7A) 109.678 yes 3_575 .
N(15) C(7) H(7B) 109.666 yes 3_575 .
H(7A) C(7) H(7B) 108.168 yes . .
N(13) C(8) H(8A) 109.090 yes . .
N(13) C(8) H(8B) 109.090 yes . .
N(15) C(8) H(8A) 109.091 yes . .
N(15) C(8) H(8B) 109.085 yes . .
H(8A) C(8) H(8B) 107.841 yes . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
O(1A) N(2A) 1.222(5) yes .
O(1B) O(2B) 1.764(20) yes 3_665
O(1B) N(2B) 1.213(5) yes .
O(2A) N(2A) 1.209(4) yes .
O(2B) N(2B) 1.229(4) yes .
O(3) N(4) 1.216(3) yes .
O(4) N(4) 1.215(2) yes .
O(5) N(6) 1.2239(15) yes .
O(6) N(6) 1.226(3) yes .
O(7) N(8) 1.217(3) yes .
O(8) N(8) 1.2104(18) yes .
O(9) N(10) 1.218(4) yes .
O(10) N(10) 1.217(3) yes .
O(11) N(12) 1.224(4) yes .
O(12) N(12) 1.217(4) yes .
O(13) N(14) 1.217(3) yes .
O(14) N(14) 1.229(3) yes .
O(15) N(16) 1.2198(18) yes .
O(16) N(16) 1.234(4) yes .
N(1) N(2A) 1.373(5) yes .
N(1) N(2B) 1.326(6) yes .
N(1) C(1) 1.453(2) yes .
N(1) C(3) 1.454(3) yes .
N(3) N(4) 1.423(5) yes .
N(3) C(4) 1.442(3) yes .
N(3) C(5) 1.481(2) yes .
N(5) N(6) 1.374(3) yes .
N(5) C(4) 1.472(3) yes .
N(5) C(6) 1.4733(19) yes .
N(7) N(8) 1.416(4) yes .
N(7) C(2) 1.4837(17) yes .
N(7) C(3) 1.458(4) yes .
N(9) N(10) 1.403(3) yes .
N(9) C(2) 1.431(4) yes .
N(9) C(6) 1.453(5) yes .
N(11) N(12) 1.406(3) yes .
N(11) C(1) 1.448(4) yes .
N(11) C(5) 1.434(4) yes .
N(13) N(14) 1.387(3) yes .
N(13) C(7) 1.445(4) yes .
N(13) C(8) 1.462(4) yes .
N(15) N(16) 1.371(4) yes .
N(15) C(7) 1.480(3) yes 3_575
N(15) C(8) 1.453(4) yes .
C(1) C(2) 1.576(4) yes .
C(3) C(4) 1.593(6) yes .
C(5) C(6) 1.575(4) yes .
C(1) H(1) 1.000 yes .
C(2) H(2) 1.000 yes .
C(3) H(3) 1.000 yes .
C(4) H(4) 1.000 yes .
C(5) H(5) 1.000 yes .
C(6) H(6) 1.000 yes .
C(7) H(7A) 0.990 yes .
C(7) H(7B) 0.990 yes .
C(8) H(8A) 0.990 yes .
C(8) H(8B) 0.990 yes .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
O(1A) O(2B) 2.996(19) yes 3_665
O(1A) O(3) 3.058(3) yes 3_665
O(1A) O(4) 2.738(4) yes 3_665
O(1A) O(11) 3.282(4) yes .
O(1A) N(2B) 3.49(2) yes 3_665
O(1A) N(3) 3.360(11) yes 3_665
O(1A) N(4) 2.787(6) yes 3_665
O(1A) N(11) 3.556(5) yes .
O(1A) C(1) 2.663(5) yes .
O(1A) C(3) 3.582(5) yes .
O(1B) O(1B) 2.787(12) yes 3_665
O(1B) O(2A) 3.09(2) yes 3_665
O(1B) O(3) 3.555(7) yes 3_665
O(1B) O(4) 3.138(7) yes 3_665
O(1B) O(11) 2.990(3) yes .
O(1B) N(1) 3.271(16) yes 3_665
O(1B) N(2A) 3.18(2) yes 3_665
O(1B) N(3) 3.064(6) yes 3_665
O(1B) N(4) 3.051(5) yes 3_665
O(1B) N(11) 3.102(5) yes .
O(1B) N(12) 3.062(4) yes .
O(1B) C(1) 2.675(6) yes .
O(1B) C(3) 3.470(5) yes .
O(2A) O(3) 2.899(5) yes 3_665
O(2A) O(12) 3.160(9) yes 3_665
O(2A) N(2B) 3.46(2) yes 3_665
O(2A) N(3) 3.537(9) yes 3_665
O(2A) N(4) 3.278(4) yes 3_665
O(2A) N(12) 3.518(14) yes 3_665
O(2A) C(1) 3.473(4) yes .
O(2A) C(3) 2.723(5) yes .
O(2B) O(2B) 2.836(9) yes 3_665
O(2B) O(3) 3.596(9) yes 3_665
O(2B) O(11) 3.290(10) yes 3_665
O(2B) O(12) 3.096(3) yes 3_665
O(2B) N(1) 3.239(13) yes 3_665
O(2B) N(2A) 3.072(19) yes 3_665
O(2B) N(3) 3.346(6) yes .
O(2B) N(3) 3.387(4) yes 3_665
O(2B) N(11) 3.380(9) yes 3_665
O(2B) N(12) 2.965(8) yes 3_665
O(2B) C(1) 3.567(4) yes .
O(2B) C(3) 2.676(5) yes .
O(2B) C(4) 3.364(5) yes .
O(3) O(12) 3.223(3) yes .
O(3) N(2A) 3.313(4) yes 3_665
O(3) C(4) 3.513(4) yes .
O(3) C(5) 2.715(4) yes .
O(4) N(5) 3.480(4) yes .
O(4) C(4) 2.656(5) yes .
O(4) C(5) 3.522(3) yes .
O(5) N(7) 3.047(3) yes .
O(5) N(8) 3.560(4) yes .
O(5) C(3) 3.227(3) yes .
O(5) C(4) 2.700(3) yes .
O(5) C(6) 3.5395(20) yes .
O(6) O(9) 3.347(3) yes .
O(6) O(10) 2.8721(16) yes .
O(6) N(7) 3.261(3) yes .
O(6) N(9) 2.849(3) yes .
O(6) N(10) 2.749(3) yes .
O(6) C(2) 3.588(3) yes .
O(6) C(4) 3.525(3) yes .
O(6) C(6) 2.667(3) yes .
O(7) O(9) 3.199(2) yes .
O(7) C(2) 2.719(3) yes .
O(7) C(3) 3.518(4) yes .
O(8) N(1) 3.566(3) yes .
O(8) C(2) 3.536(2) yes .
O(8) C(3) 2.676(4) yes .
O(9) N(7) 3.439(3) yes .
O(9) C(2) 2.643(3) yes .
O(9) C(6) 3.515(4) yes .
O(10) C(2) 3.529(3) yes .
O(10) C(6) 2.709(3) yes .
O(11) C(1) 2.697(3) yes .
O(11) C(5) 3.532(3) yes .
O(12) N(3) 3.4445(19) yes .
O(12) C(1) 3.517(4) yes .
O(12) C(5) 2.643(3) yes .
O(13) N(15) 3.309(5) yes 3_575
O(13) C(7) 2.640(3) yes .
O(13) C(8) 3.539(3) yes .
O(14) O(15) 2.998(3) yes .
O(14) N(15) 3.036(3) yes .
O(14) N(16) 3.041(3) yes .
O(14) C(7) 3.514(3) yes .
O(14) C(8) 2.608(3) yes .
O(15) C(7) 3.522(2) yes 3_575
O(15) C(8) 2.708(4) yes .
O(16) C(7) 2.516(8) yes 3_575
O(16) C(8) 3.510(4) yes .
N(1) N(2B) 3.548(15) yes 3_665
N(1) N(3) 2.585(5) yes .
N(1) N(5) 3.449(4) yes .
N(1) N(8) 3.188(4) yes .
N(1) N(9) 3.352(3) yes .
N(1) N(12) 3.318(3) yes .
N(1) C(5) 2.925(4) yes .
N(1) C(6) 3.479(4) yes .
N(2A) N(2B) 3.26(3) yes 3_665
N(2A) N(4) 3.344(5) yes 3_665
N(2A) N(7) 3.324(6) yes .
N(2A) N(11) 3.419(7) yes .
N(2A) C(2) 3.465(6) yes .
N(2B) N(2B) 2.46(2) yes 3_665
N(2B) N(3) 3.017(10) yes .
N(2B) N(3) 3.546(6) yes 3_665
N(2B) N(4) 3.569(6) yes 3_665
N(2B) N(7) 3.509(8) yes .
N(2B) N(11) 3.123(4) yes .
N(2B) N(12) 3.571(4) yes .
N(2B) C(4) 3.247(7) yes .
N(3) N(6) 3.548(3) yes .
N(3) N(7) 3.391(5) yes .
N(3) N(9) 3.399(4) yes .
N(3) N(12) 3.305(2) yes .
N(3) C(1) 2.909(4) yes .
N(3) C(2) 3.466(5) yes .
N(4) N(5) 3.134(4) yes .
N(4) N(11) 3.546(4) yes .
N(4) C(6) 3.456(4) yes .
N(5) N(7) 2.576(5) yes .
N(5) N(10) 3.356(4) yes .
N(5) N(11) 3.346(3) yes .
N(5) C(1) 3.477(4) yes .
N(5) C(2) 2.934(4) yes .
N(6) N(7) 2.713(4) yes .
N(6) N(8) 3.551(4) yes .
N(6) N(9) 2.946(3) yes .
N(6) N(10) 3.386(3) yes .
N(6) C(2) 3.385(3) yes .
N(6) C(3) 3.120(3) yes .
N(7) N(10) 3.309(2) yes .
N(7) N(11) 3.390(3) yes .
N(7) C(5) 3.460(4) yes .
N(7) C(6) 2.901(4) yes .
N(8) N(9) 3.534(3) yes .
N(8) C(1) 3.479(3) yes .
N(9) N(11) 2.464(3) yes .
N(9) C(3) 3.190(2) yes .
N(9) C(4) 3.201(3) yes .
N(11) C(3) 3.174(2) yes .
N(11) C(4) 3.169(2) yes .
N(13) N(13) 2.793(3) yes 3_575
N(13) N(16) 3.377(5) yes .
N(13) C(7) 2.985(7) yes 3_575
N(13) C(8) 2.782(2) yes 3_575
N(14) N(15) 3.154(3) yes .
N(14) N(15) 3.272(6) yes 3_575
N(15) C(7) 3.553(4) yes .
N(15) C(8) 3.404(3) yes 3_575
C(1) C(4) 3.102(4) yes .
C(1) C(6) 2.909(5) yes .
C(2) C(4) 3.094(5) yes .
C(2) C(5) 2.929(6) yes .
C(3) C(5) 3.096(4) yes .
C(3) C(6) 3.126(3) yes .
C(8) C(8) 3.458(3) yes 3_575
O(1A) O(5) 2.737(11) yes 4_554
O(1A) O(8) 3.018(7) yes 4_554
O(1B) O(3) 3.280(5) yes 4_564
O(2A) O(4) 2.948(6) yes 2_645
O(2A) O(5) 3.039(11) yes 4_554
O(2B) O(3) 3.066(7) yes 2_645
O(2B) O(4) 3.104(4) yes 2_645
O(2B) N(4) 3.305(5) yes 2_645
O(3) O(1B) 3.280(8) yes 4_565
O(3) O(2B) 3.066(7) yes 2_655
O(3) O(4) 3.372(4) yes 2_655
O(3) O(11) 2.981(3) yes 4_565
O(3) C(3) 3.452(9) yes 2_655
O(3) C(4) 3.327(8) yes 2_655
O(4) O(2A) 2.948(6) yes 2_655
O(4) O(2B) 3.104(4) yes 2_655
O(4) O(3) 3.372(3) yes 2_645
O(4) O(8) 3.226(8) yes 2_655
O(4) O(12) 3.311(4) yes 4_565
O(4) C(3) 3.378(8) yes 2_655
O(5) O(1A) 2.737(8) yes 4_555
O(5) O(2A) 3.039(6) yes 4_555
O(5) O(7) 3.115(3) yes 4_555
O(5) O(8) 3.274(5) yes 4_555
O(5) O(16) 3.540(4) yes 1_545
O(5) N(1) 2.977(4) yes 4_555
O(5) N(2A) 2.626(10) yes 4_555
O(5) N(2B) 3.487(9) yes 4_555
O(5) N(7) 3.266(2) yes 4_555
O(5) N(8) 2.921(3) yes 4_555
O(5) C(1) 3.156(6) yes 4_555
O(5) C(2) 3.278(4) yes 4_555
O(5) C(3) 3.556(3) yes 4_555
O(6) O(7) 2.886(2) yes 4_555
O(6) O(13) 2.909(6) yes 4_565
O(6) O(16) 3.012(4) yes 1_545
O(6) N(8) 3.494(3) yes 4_555
O(6) N(15) 3.465(5) yes 2_545
O(6) C(8) 3.427(6) yes 2_545
O(7) O(5) 3.115(3) yes 4_554
O(7) O(6) 2.886(4) yes 4_554
O(7) O(13) 3.298(4) yes 1_545
O(7) O(14) 3.038(3) yes 1_545
O(7) O(16) 3.521(3) yes 1_545
O(7) N(6) 3.203(4) yes 4_554
O(7) N(13) 3.429(4) yes 1_545
O(7) N(14) 2.998(4) yes 1_545
O(7) N(15) 3.523(3) yes 1_545
O(7) C(7) 3.140(6) yes 3_565
O(7) C(8) 3.335(9) yes 3_565
O(8) O(1A) 3.018(4) yes 4_555
O(8) O(4) 3.226(8) yes 2_645
O(8) O(5) 3.274(3) yes 4_554
O(8) O(12) 3.316(4) yes 1_545
O(8) O(14) 3.228(4) yes 1_545
O(9) O(9) 2.937(3) yes 3_565
O(9) O(10) 3.017(7) yes 3_565
O(9) O(15) 3.416(4) yes 2_545
O(9) O(15) 3.412(2) yes 4_564
O(9) O(16) 3.270(4) yes 4_564
O(9) N(10) 3.164(6) yes 3_565
O(9) N(13) 3.392(9) yes 3_565
O(9) N(16) 3.556(3) yes 4_564
O(9) C(7) 2.967(7) yes 3_565
O(9) C(8) 3.513(10) yes 3_565
O(10) O(9) 3.017(7) yes 3_565
O(10) O(13) 3.506(4) yes 4_565
O(10) O(14) 3.150(3) yes .
O(10) O(15) 3.396(6) yes 2_545
O(10) O(16) 3.163(5) yes 2_545
O(10) N(13) 3.4072(20) yes .
O(10) N(14) 3.345(3) yes .
O(10) N(15) 3.091(3) yes 2_545
O(10) N(16) 2.986(5) yes 2_545
O(10) C(7) 3.512(4) yes 4_565
O(10) C(8) 3.137(2) yes .
O(11) O(3) 2.981(3) yes 4_564
O(11) O(13) 3.266(3) yes .
O(11) O(14) 3.250(4) yes 4_564
O(11) O(15) 3.576(4) yes 4_564
O(11) N(3) 3.395(4) yes 4_564
O(11) N(4) 3.090(4) yes 4_564
O(11) N(5) 3.320(6) yes 4_564
O(11) C(5) 3.033(3) yes 4_564
O(11) C(6) 3.053(5) yes 4_564
O(12) O(4) 3.311(3) yes 4_564
O(12) O(8) 3.316(4) yes 1_565
O(12) O(13) 3.076(3) yes .
O(12) N(4) 3.435(3) yes 4_564
O(12) N(5) 3.204(3) yes 4_564
O(13) O(6) 2.909(4) yes 4_564
O(13) O(7) 3.298(4) yes 1_565
O(13) O(10) 3.506(3) yes 4_564
O(13) O(11) 3.266(3) yes .
O(13) O(12) 3.076(3) yes .
O(13) O(15) 3.011(7) yes 4_564
O(13) N(6) 3.442(4) yes 4_564
O(13) N(11) 3.1989(17) yes .
O(13) N(12) 2.934(2) yes .
O(14) O(7) 3.038(3) yes 1_565
O(14) O(8) 3.228(4) yes 1_565
O(14) O(10) 3.150(3) yes .
O(14) O(11) 3.250(3) yes 4_565
O(14) N(8) 3.456(4) yes 1_565
O(14) N(9) 3.456(3) yes .
O(14) N(11) 3.523(3) yes .
O(14) C(5) 3.129(2) yes .
O(14) C(6) 3.035(2) yes .
O(15) O(9) 3.416(4) yes 2_555
O(15) O(9) 3.412(5) yes 4_565
O(15) O(10) 3.396(4) yes 2_555
O(15) O(11) 3.576(3) yes 4_565
O(15) O(13) 3.011(4) yes 4_565
O(15) N(9) 3.472(4) yes 4_565
O(15) N(10) 3.492(4) yes 4_565
O(15) C(2) 3.496(5) yes 4_565
O(15) C(7) 3.433(5) yes 4_565
O(16) O(5) 3.540(4) yes 1_565
O(16) O(6) 3.012(4) yes 1_565
O(16) O(7) 3.521(3) yes 1_565
O(16) O(9) 3.270(3) yes 4_565
O(16) O(10) 3.163(5) yes 2_555
O(16) N(6) 3.554(4) yes 1_565
O(16) C(2) 3.259(3) yes 4_565
O(16) C(8) 3.443(3) yes 2_555
N(1) O(5) 2.977(7) yes 4_554
N(2A) O(5) 2.626(16) yes 4_554
N(2B) O(5) 3.487(16) yes 4_554
N(3) O(11) 3.395(6) yes 4_565
N(4) O(2B) 3.305(7) yes 2_655
N(4) O(11) 3.090(5) yes 4_565
N(4) O(12) 3.435(4) yes 4_565
N(4) N(12) 3.533(5) yes 4_565
N(5) O(11) 3.320(7) yes 4_565
N(5) O(12) 3.204(6) yes 4_565
N(5) N(12) 3.570(7) yes 4_565
N(6) O(7) 3.203(3) yes 4_555
N(6) O(13) 3.442(6) yes 4_565
N(6) O(16) 3.554(5) yes 1_545
N(6) N(8) 3.376(3) yes 4_555
N(7) O(5) 3.266(5) yes 4_554
N(8) O(5) 2.921(3) yes 4_554
N(8) O(6) 3.494(5) yes 4_554
N(8) O(14) 3.456(4) yes 1_545
N(8) N(6) 3.376(5) yes 4_554
N(9) O(14) 3.456(3) yes .
N(9) O(15) 3.472(3) yes 4_564
N(10) O(9) 3.164(6) yes 3_565
N(10) O(15) 3.492(3) yes 4_564
N(11) O(13) 3.1989(18) yes .
N(11) O(14) 3.523(3) yes .
N(12) O(13) 2.934(2) yes .
N(12) N(4) 3.533(3) yes 4_564
N(12) N(5) 3.570(4) yes 4_564
N(13) O(7) 3.429(5) yes 1_565
N(13) O(9) 3.392(9) yes 3_565
N(13) O(10) 3.407(2) yes .
N(14) O(7) 2.998(4) yes 1_565
N(14) O(10) 3.345(3) yes .
N(15) O(6) 3.465(7) yes 2_555
N(15) O(7) 3.523(3) yes 1_565
N(15) O(10) 3.091(2) yes 2_555
N(16) O(9) 3.556(4) yes 4_565
N(16) O(10) 2.986(4) yes 2_555
C(1) O(5) 3.156(8) yes 4_554
C(2) O(5) 3.278(6) yes 4_554
C(2) O(15) 3.496(3) yes 4_564
C(2) O(16) 3.259(6) yes 4_564
C(3) O(3) 3.452(9) yes 2_645
C(3) O(4) 3.378(5) yes 2_645
C(3) O(5) 3.556(7) yes 4_554
C(4) O(3) 3.327(6) yes 2_645
C(5) O(11) 3.033(7) yes 4_565
C(5) O(14) 3.129(2) yes .
C(6) O(11) 3.053(8) yes 4_565
C(6) O(14) 3.035(2) yes .
C(7) O(7) 3.140(6) yes 3_565
C(7) O(9) 2.967(8) yes 3_565
C(7) O(10) 3.512(3) yes 4_564
C(7) O(15) 3.433(6) yes 4_564
C(8) O(6) 3.427(5) yes 2_555
C(8) O(7) 3.335(10) yes 3_565
C(8) O(9) 3.513(11) yes 3_565
C(8) O(10) 3.137(3) yes .
C(8) O(16) 3.443(6) yes 2_545
O(1A) H(1) 2.2718 yes .
O(1B) H(1) 2.6084 yes .
O(1B) H(4) 3.5892 yes 3_665
O(2A) H(3) 2.3780 yes .
O(2B) H(3) 2.4586 yes .
O(2B) H(4) 3.4897 yes .
O(3) H(5) 2.3194 yes .
O(4) H(4) 2.2360 yes .
O(5) H(3) 3.3600 yes .
O(5) H(4) 2.5810 yes .
O(6) H(6) 2.7228 yes .
O(7) H(2) 2.3305 yes .
O(8) H(3) 2.2637 yes .
O(9) H(2) 2.2818 yes .
O(10) H(6) 2.3263 yes .
O(11) H(1) 2.3096 yes .
O(12) H(5) 2.2765 yes .
O(13) H(7A) 3.5120 yes .
O(13) H(7B) 2.2782 yes .
O(13) H(8A) 3.4285 yes 3_575
O(14) H(8A) 3.5475 yes .
O(14) H(8B) 2.3762 yes .
O(15) H(8A) 3.3803 yes .
O(15) H(8B) 2.2666 yes .
O(16) H(7A) 2.3881 yes 3_575
O(16) H(7B) 2.5330 yes 3_575
N(1) H(2) 3.0147 yes .
N(1) H(4) 3.2245 yes .
N(2A) H(1) 2.4724 yes .
N(2A) H(3) 2.6269 yes .
N(2B) H(1) 2.7593 yes .
N(2B) H(3) 2.6141 yes .
N(3) H(3) 3.1705 yes .
N(3) H(6) 3.1099 yes .
N(4) H(4) 2.5071 yes .
N(4) H(5) 2.5108 yes .
N(5) H(3) 3.2507 yes .
N(5) H(5) 3.0117 yes .
N(6) H(4) 2.7378 yes .
N(6) H(6) 2.8072 yes .
N(7) H(1) 3.1152 yes .
N(7) H(4) 3.1556 yes .
N(8) H(2) 2.5266 yes .
N(8) H(3) 2.5158 yes .
N(9) H(1) 3.0938 yes .
N(9) H(5) 3.1565 yes .
N(10) H(2) 2.5324 yes .
N(10) H(6) 2.5551 yes .
N(11) H(2) 3.1546 yes .
N(11) H(6) 3.0989 yes .
N(12) H(1) 2.5532 yes .
N(12) H(5) 2.5307 yes .
N(13) H(7A) 3.2032 yes 3_575
N(13) H(8A) 2.7918 yes 3_575
N(14) H(7A) 3.1593 yes .
N(14) H(7B) 2.4661 yes .
N(14) H(8A) 3.2220 yes .
N(14) H(8A) 3.2419 yes 3_575
N(14) H(8B) 2.5447 yes .
N(15) H(8A) 3.4124 yes 3_575
N(16) H(7A) 2.5644 yes 3_575
N(16) H(7B) 2.6724 yes 3_575
N(16) H(8A) 3.1216 yes .
N(16) H(8B) 2.4660 yes .
C(1) H(3) 3.2381 yes .
C(1) H(5) 3.3114 yes .
C(2) H(3) 3.2288 yes .
C(2) H(6) 3.3063 yes .
C(3) H(1) 3.1858 yes .
C(3) H(2) 3.1615 yes .
C(4) H(5) 3.1704 yes .
C(4) H(6) 3.2205 yes .
C(5) H(1) 3.3082 yes .
C(5) H(4) 3.2310 yes .
C(6) H(2) 3.3098 yes .
C(6) H(4) 3.2710 yes .
C(7) H(8A) 2.5696 yes .
C(7) H(8A) 2.9076 yes 3_575
C(7) H(8B) 3.1708 yes .
C(7) H(8B) 3.3647 yes 3_575
C(8) H(7A) 2.5979 yes .
C(8) H(7A) 3.1022 yes 3_575
C(8) H(7B) 3.2626 yes .
C(8) H(7B) 3.2852 yes 3_575
C(8) H(8A) 3.5996 yes 3_575
H(1) H(2) 2.2958 yes .
H(3) H(4) 2.3400 yes .
H(5) H(6) 2.2969 yes .
H(7A) H(8A) 2.2551 yes .
H(7A) H(8B) 3.1905 yes .
H(7B) H(8A) 3.3724 yes .
H(7B) H(8A) 3.4705 yes 3_575
O(1A) H(3) 2.9735 yes 4_554
O(1A) H(4) 3.3069 yes 4_554
O(2A) H(4) 3.0805 yes 4_554
O(3) H(3) 2.8118 yes 2_655
O(3) H(4) 2.5830 yes 2_655
O(4) H(3) 2.3907 yes 2_655
O(5) H(1) 2.7890 yes 4_555
O(5) H(2) 2.9634 yes 4_555
O(6) H(2) 3.3969 yes 4_555
O(6) H(8A) 2.6849 yes 2_545
O(7) H(7A) 2.2876 yes 3_565
O(7) H(8A) 2.4212 yes 3_565
O(8) H(1) 3.4487 yes 4_555
O(8) H(5) 3.4092 yes 1_545
O(9) H(7A) 2.3114 yes 3_565
O(9) H(7B) 2.9445 yes 3_565
O(9) H(8A) 3.0928 yes 3_565
O(9) H(8B) 3.4706 yes 3_565
O(10) H(7B) 2.9510 yes 4_565
O(10) H(8A) 3.4235 yes .
O(10) H(8B) 2.3191 yes .
O(11) H(5) 2.4796 yes 4_564
O(11) H(6) 2.5258 yes 4_564
O(12) H(6) 3.5502 yes 4_564
O(13) H(5) 3.4399 yes .
O(13) H(6) 2.9016 yes 4_564
O(14) H(5) 2.6183 yes .
O(14) H(6) 2.4425 yes .
O(15) H(1) 3.2020 yes 4_565
O(15) H(2) 3.0507 yes 4_565
O(15) H(7B) 2.5157 yes 4_565
O(16) H(1) 3.1680 yes 4_565
O(16) H(2) 2.3567 yes 4_565
O(16) H(8A) 2.9193 yes 2_555
O(16) H(8B) 3.0269 yes 2_555
N(2A) H(4) 3.3751 yes 4_554
N(4) H(3) 2.8858 yes 2_655
N(4) H(4) 3.4569 yes 2_655
N(6) H(2) 3.5354 yes 4_555
N(8) H(7A) 3.2240 yes 3_565
N(10) H(7A) 3.2320 yes 3_565
N(10) H(8B) 3.4044 yes .
N(12) H(5) 3.5759 yes 4_564
N(12) H(6) 3.2177 yes 4_564
N(14) H(5) 3.3548 yes .
N(14) H(6) 3.2907 yes .
N(16) H(1) 3.4384 yes 4_565
N(16) H(2) 3.0339 yes 4_565
N(16) H(7B) 3.4899 yes 4_565
C(7) H(8B) 3.5146 yes 4_564
C(8) H(7B) 3.4376 yes 4_565
H(1) O(5) 2.7890 yes 4_554
H(1) O(8) 3.4487 yes 4_554
H(1) O(15) 3.2020 yes 4_564
H(1) O(16) 3.1680 yes 4_564
H(1) N(16) 3.4384 yes 4_564
H(2) O(5) 2.9634 yes 4_554
H(2) O(6) 3.3969 yes 4_554
H(2) O(15) 3.0507 yes 4_564
H(2) O(16) 2.3567 yes 4_564
H(2) N(6) 3.5354 yes 4_554
H(2) N(16) 3.0339 yes 4_564
H(2) H(7A) 3.3060 yes 3_565
H(2) H(8A) 3.1310 yes 3_565
H(3) O(1A) 2.9736 yes 4_555
H(3) O(3) 2.8118 yes 2_645
H(3) O(4) 2.3907 yes 2_645
H(3) N(4) 2.8858 yes 2_645
H(4) O(1A) 3.3069 yes 4_555
H(4) O(2A) 3.0805 yes 4_555
H(4) O(3) 2.5830 yes 2_645
H(4) N(2A) 3.3751 yes 4_555
H(4) N(4) 3.4569 yes 2_645
H(5) O(8) 3.4092 yes 1_565
H(5) O(11) 2.4796 yes 4_565
H(5) O(13) 3.4399 yes .
H(5) O(14) 2.6183 yes .
H(5) N(12) 3.5759 yes 4_565
H(5) N(14) 3.3548 yes .
H(6) O(11) 2.5258 yes 4_565
H(6) O(12) 3.5502 yes 4_565
H(6) O(13) 2.9016 yes 4_565
H(6) O(14) 2.4425 yes .
H(6) N(12) 3.2177 yes 4_565
H(6) N(14) 3.2907 yes .
H(6) H(8B) 3.2633 yes .
H(7A) O(7) 2.2876 yes 3_565
H(7A) O(9) 2.3114 yes 3_565
H(7A) N(8) 3.2240 yes 3_565
H(7A) N(10) 3.2320 yes 3_565
H(7A) H(2) 3.3060 yes 3_565
H(7B) O(9) 2.9445 yes 3_565
H(7B) O(10) 2.9510 yes 4_564
H(7B) O(15) 2.5157 yes 4_564
H(7B) N(16) 3.4899 yes 4_564
H(7B) C(8) 3.4376 yes 4_564
H(7B) H(8A) 3.5861 yes 4_564
H(7B) H(8B) 2.6261 yes 4_564
H(8A) O(6) 2.6849 yes 2_555
H(8A) O(7) 2.4212 yes 3_565
H(8A) O(9) 3.0928 yes 3_565
H(8A) O(10) 3.4235 yes .
H(8A) O(16) 2.9193 yes 2_545
H(8A) H(2) 3.1310 yes 3_565
H(8A) H(7B) 3.5861 yes 4_565
H(8B) O(9) 3.4706 yes 3_565
H(8B) O(10) 2.3191 yes .
H(8B) O(16) 3.0269 yes 2_545
H(8B) N(10) 3.4044 yes .
H(8B) C(7) 3.5146 yes 4_565
H(8B) H(6) 3.2633 yes .
H(8B) H(7B) 2.6261 yes 4_565
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O(2B) O(1B) N(2B) O(2B) -65.5(7) no 3_665 . .
O(2B) O(1B) N(2B) N(1) 111.1(4) no 3_665 . .
N(2B) O(1B) O(2B) N(2B) 47.5(6) no . 3_665 3_665
O(1B) O(2B) N(2B) O(1B) 64.6(7) no 3_665 . .
O(1B) O(2B) N(2B) N(1) -111.8(4) no 3_665 . .
N(2A) N(1) N(2B) O(1B) 81.3(6) no . . .
N(2A) N(1) N(2B) O(2B) -101.8(6) no . . .
N(2B) N(1) N(2A) O(1A) -97.7(6) no . . .
N(2B) N(1) N(2A) O(2A) 82.0(5) no . . .
N(2A) N(1) C(1) N(11) -115.9(3) no . . .
N(2A) N(1) C(1) C(2) 127.9(3) no . . .
C(1) N(1) N(2A) O(1A) 16.7(6) no . . .
C(1) N(1) N(2A) O(2A) -163.6(4) no . . .
N(2A) N(1) C(3) N(7) -113.7(3) no . . .
N(2A) N(1) C(3) C(4) 132.3(3) no . . .
C(3) N(1) N(2A) O(1A) 165.0(3) no . . .
C(3) N(1) N(2A) O(2A) -15.3(6) no . . .
N(2B) N(1) C(1) N(11) -70.1(4) no . . .
N(2B) N(1) C(1) C(2) 173.6(3) no . . .
C(1) N(1) N(2B) O(1B) -9.6(6) no . . .
C(1) N(1) N(2B) O(2B) 167.3(4) no . . .
N(2B) N(1) C(3) N(7) -160.7(3) no . . .
N(2B) N(1) C(3) C(4) 85.2(4) no . . .
C(3) N(1) N(2B) O(1B) -169.4(3) no . . .
C(3) N(1) N(2B) O(2B) 7.5(6) no . . .
C(1) N(1) C(3) N(7) 36.5(2) no . . .
C(1) N(1) C(3) C(4) -77.5(2) no . . .
C(3) N(1) C(1) N(11) 91.5(3) no . . .
C(3) N(1) C(1) C(2) -24.8(2) no . . .
N(4) N(3) C(4) N(5) 99.8(2) no . . .
N(4) N(3) C(4) C(3) -142.8(2) no . . .
C(4) N(3) N(4) O(3) -165.0(2) no . . .
C(4) N(3) N(4) O(4) 20.1(3) no . . .
N(4) N(3) C(5) N(11) 130.0(2) no . . .
N(4) N(3) C(5) C(6) -114.6(2) no . . .
C(5) N(3) N(4) O(3) -33.1(3) no . . .
C(5) N(3) N(4) O(4) 151.9(2) no . . .
C(4) N(3) C(5) N(11) -94.6(2) no . . .
C(4) N(3) C(5) C(6) 20.8(2) no . . .
C(5) N(3) C(4) N(5) -35.5(2) no . . .
C(5) N(3) C(4) C(3) 81.8(2) no . . .
N(6) N(5) C(4) N(3) -177.80(19) no . . .
N(6) N(5) C(4) C(3) 67.1(3) no . . .
C(4) N(5) N(6) O(5) 24.6(3) no . . .
C(4) N(5) N(6) O(6) -156.4(2) no . . .
N(6) N(5) C(6) N(9) -53.7(3) no . . .
N(6) N(5) C(6) C(5) -169.64(20) no . . .
C(6) N(5) N(6) O(5) 164.9(2) no . . .
C(6) N(5) N(6) O(6) -16.1(3) no . . .
C(4) N(5) C(6) N(9) 89.8(2) no . . .
C(4) N(5) C(6) C(5) -26.2(2) no . . .
C(6) N(5) C(4) N(3) 38.9(2) no . . .
C(6) N(5) C(4) C(3) -76.2(2) no . . .
N(8) N(7) C(2) N(9) 127.7(2) no . . .
N(8) N(7) C(2) C(1) -116.8(2) no . . .
C(2) N(7) N(8) O(7) -30.4(3) no . . .
C(2) N(7) N(8) O(8) 154.3(2) no . . .
N(8) N(7) C(3) N(1) 102.9(2) no . . .
N(8) N(7) C(3) C(4) -140.3(2) no . . .
C(3) N(7) N(8) O(7) -161.8(2) no . . .
C(3) N(7) N(8) O(8) 22.9(3) no . . .
C(2) N(7) C(3) N(1) -32.8(2) no . . .
C(2) N(7) C(3) C(4) 84.0(2) no . . .
C(3) N(7) C(2) N(9) -97.1(2) no . . .
C(3) N(7) C(2) C(1) 18.5(2) no . . .
N(10) N(9) C(2) N(7) -98.7(2) no . . .
N(10) N(9) C(2) C(1) 147.17(19) no . . .
C(2) N(9) N(10) O(9) -3.4(3) no . . .
C(2) N(9) N(10) O(10) 179.3(2) no . . .
N(10) N(9) C(6) N(5) 99.8(2) no . . .
N(10) N(9) C(6) C(5) -149.07(19) no . . .
C(6) N(9) N(10) O(9) -156.5(2) no . . .
C(6) N(9) N(10) O(10) 26.3(3) no . . .
C(2) N(9) C(6) N(5) -53.8(3) no . . .
C(2) N(9) C(6) C(5) 57.3(3) no . . .
C(6) N(9) C(2) N(7) 54.9(3) no . . .
C(6) N(9) C(2) C(1) -59.2(3) no . . .
N(12) N(11) C(1) N(1) 98.5(2) no . . .
N(12) N(11) C(1) C(2) -149.31(19) no . . .
C(1) N(11) N(12) O(11) 25.0(3) no . . .
C(1) N(11) N(12) O(12) -158.1(2) no . . .
N(12) N(11) C(5) N(3) -98.6(2) no . . .
N(12) N(11) C(5) C(6) 147.3(2) no . . .
C(5) N(11) N(12) O(11) 178.3(2) no . . .
C(5) N(11) N(12) O(12) -4.8(3) no . . .
C(1) N(11) C(5) N(3) 55.2(3) no . . .
C(1) N(11) C(5) C(6) -58.9(3) no . . .
C(5) N(11) C(1) N(1) -55.2(3) no . . .
C(5) N(11) C(1) C(2) 57.0(3) no . . .
N(14) N(13) C(7) N(15) -99.3(2) no . . 3_575
C(7) N(13) N(14) O(13) 12.5(3) no . . .
C(7) N(13) N(14) O(14) -168.9(2) no . . .
N(14) N(13) C(8) N(15) 82.4(2) no . . .
C(8) N(13) N(14) O(13) 172.7(2) no . . .
C(8) N(13) N(14) O(14) -8.7(3) no . . .
C(7) N(13) C(8) N(15) -118.4(2) no . . .
C(8) N(13) C(7) N(15) 101.4(3) no . . 3_575
N(16) N(15) C(7) N(13) 171.9(2) no . 3_575 3_575
C(7) N(15) N(16) O(15) -178.2(2) no 3_575 . .
C(7) N(15) N(16) O(16) 4.5(3) no 3_575 . .
N(16) N(15) C(8) N(13) -107.6(2) no . . .
C(8) N(15) N(16) O(15) -22.6(3) no . . .
C(8) N(15) N(16) O(16) 160.1(2) no . . .
C(7) N(15) C(8) N(13) 45.8(3) no 3_575 . .
C(8) N(15) C(7) N(13) 17.3(3) no . 3_575 3_575
N(1) C(1) C(2) N(7) 3.5(2) no . . .
N(1) C(1) C(2) N(9) 121.82(20) no . . .
N(11) C(1) C(2) N(7) -115.62(20) no . . .
N(11) C(1) C(2) N(9) 2.7(2) no . . .
N(1) C(3) C(4) N(3) -2.4(3) no . . .
N(1) C(3) C(4) N(5) 107.1(2) no . . .
N(7) C(3) C(4) N(3) -113.0(2) no . . .
N(7) C(3) C(4) N(5) -3.5(3) no . . .
N(3) C(5) C(6) N(5) 3.2(2) no . . .
N(3) C(5) C(6) N(9) -116.10(20) no . . .
N(11) C(5) C(6) N(5) 121.52(20) no . . .
N(11) C(5) C(6) N(9) 2.2(3) no . . .
