#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:53:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179602 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/66/4506614.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_4506614
loop_
_publ_author_name
'Landenberger, Kira B.'
'Matzger, Adam J.'
_publ_section_title
;
 Cocrystals of 1,3,5,7-Tetranitro-1,3,5,7-tetrazacyclooctane (HMX)
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3603
_journal_paper_doi               10.1021/cg3004245
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C4 H8 N8 O8, C4 H7 N O'
_chemical_formula_sum            'C8 H15 N9 O9'
_chemical_formula_weight         381.29
_chemical_name_common            'HMX - 2-pyrrolidone'
_chemical_name_systematic
; 
 1,3,5,7-tetranitro-1,3,5,7-tetraza-cyclooctane - 2-pyrrolidone 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-03-02
_audit_creation_method           'by CrystalStructure 4.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   15.8469(6)
_cell_length_b                   15.8469(6)
_cell_length_c                   10.5371(7)
_cell_measurement_reflns_used    18443
_cell_measurement_temperature    85
_cell_measurement_theta_max      63.10
_cell_measurement_theta_min      3.20
_cell_volume                     2291.6(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalClear
_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      85
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1360
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            58639
_diffrn_reflns_theta_full        63.64
_diffrn_reflns_theta_max         63.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1188.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    riding
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1342
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1271P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                976
_reflns_number_total             1342
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_duplicate_entry             4506302
_cod_data_source_file            cg3004245_si_002.cif
_cod_data_source_block           HMX_2-pyrr
_cod_database_code               4506614
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 -X,-Y,1/2+Z
5 +Y,-X+Y,1/2+Z
6 +X-Y,+X,1/2+Z
7 -X,-Y,-Z
8 +Y,-X+Y,-Z
9 +X-Y,+X,-Z
10 +X,+Y,1/2-Z
11 -Y,+X-Y,1/2-Z
12 -X+Y,-X,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(1) O -0.07477(14) 0.06292(13) 0.14684(17) 0.0441(6) Uani 1.00 1 d .
O(2) O -0.06398(14) 0.25295(13) 0.0694(2) 0.0530(6) Uani 1.00 1 d .
O(3) O 0.02067(16) 0.41228(14) 0.0570(2) 0.0625(7) Uani 1.00 1 d .
O(4) O 0.19794(15) 0.59869(14) 0.1463(2) 0.0561(7) Uani 1.00 1 d .
O(5) O -0.0162(2) 0.2986(2) 0.7500 0.0870(14) Uani 1.00 2 d S
N(1) N -0.0416(2) 0.1020(2) 0.2500 0.0349(8) Uani 1.00 2 d S
N(2) N 0.03692(19) 0.19450(19) 0.2500 0.0312(8) Uani 1.00 2 d S
N(3) N 0.01269(16) 0.33214(16) 0.0753(3) 0.0448(7) Uani 1.00 1 d .
N(4) N 0.09512(15) 0.33041(14) 0.1056(2) 0.0371(6) Uani 1.00 1 d .
N(5) N 0.1924(2) 0.5601(2) 0.2500 0.0491(10) Uani 1.00 2 d S
N(6) N 0.1765(2) 0.4659(2) 0.2500 0.0402(9) Uani 1.00 2 d S
N(7) N 0.1475(3) 0.4212(3) 0.7759(15) 0.060(4) Uani 0.50 1 d P
C(1) C 0.08607(19) 0.23565(17) 0.1311(3) 0.0349(7) Uani 1.00 1 d .
C(2) C 0.18314(19) 0.42324(18) 0.1313(3) 0.0427(8) Uani 1.00 1 d .
C(3) C 0.0472(3) 0.3851(3) 0.7500 0.0593(14) Uani 1.00 2 d S
C(4) C 0.0341(4) 0.4653(3) 0.7155(8) 0.053(3) Uani 0.50 1 d P
C(5) C 0.1272(4) 0.5571(4) 0.7060(5) 0.0524(20) Uani 0.50 1 d P
C(6) C 0.1956(4) 0.5298(4) 0.7823(9) 0.061(3) Uani 0.50 1 d P
H(1A) H 0.0493 0.1903 0.0612 0.042 Uiso 1.00 1 calc R
H(1B) H 0.1519 0.2429 0.1335 0.042 Uiso 1.00 1 calc R
H(2A) H 0.2398 0.4130 0.1346 0.051 Uiso 1.00 1 calc R
H(2B) H 0.1940 0.4691 0.0611 0.051 Uiso 1.00 1 calc R
H(4A) H -0.0075 0.4725 0.7797 0.064 Uiso 0.50 1 calc R
H(4B) H -0.0000 0.4512 0.6328 0.064 Uiso 0.50 1 calc R
H(5A) H 0.1237 0.6117 0.7462 0.063 Uiso 0.50 2 calc R
H(5B) H 0.1486 0.5738 0.6167 0.063 Uiso 0.50 1 calc R
H(6A) H 0.2612 0.5605 0.7433 0.074 Uiso 0.50 1 calc R
H(6B) H 0.2021 0.5519 0.8715 0.074 Uiso 0.50 1 calc R
H(7) H 0.190(4) 0.389(4) 0.786(6) 0.0717 Uiso 0.50 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 0.018 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(1) N(1) O(1) 124.0(2) yes . 10_555
O(1) N(1) N(2) 118.01(12) yes . .
O(1) N(1) N(2) 118.01(12) yes 10_555 .
N(1) N(2) C(1) 118.61(13) yes . .
N(1) N(2) C(1) 118.61(13) yes . 10_555
C(1) N(2) C(1) 120.0(2) yes . 10_555
O(2) N(3) O(3) 125.6(3) yes . .
O(2) N(3) N(4) 117.3(3) yes . .
O(3) N(3) N(4) 117.09(19) yes . .
N(3) N(4) C(1) 117.58(18) yes . .
N(3) N(4) C(2) 117.9(2) yes . .
C(1) N(4) C(2) 123.7(2) yes . .
O(4) N(5) O(4) 124.7(4) yes . 10_555
O(4) N(5) N(6) 117.66(17) yes . .
O(4) N(5) N(6) 117.66(17) yes 10_555 .
N(5) N(6) C(2) 119.08(16) yes . .
N(5) N(6) C(2) 119.08(16) yes . 10_555
C(2) N(6) C(2) 119.2(4) yes . 10_555
C(3) N(7) C(6) 107.3(5) yes . .
N(2) C(1) N(4) 112.1(3) yes . .
N(4) C(2) N(6) 112.0(2) yes . .
O(5) C(3) N(7) 125.1(5) yes . .
O(5) C(3) C(4) 126.1(4) yes . .
N(7) C(3) C(4) 108.7(4) yes . .
C(3) C(4) C(5) 112.1(5) yes . .
C(4) C(5) C(6) 100.5(5) yes . .
N(7) C(6) C(5) 105.6(6) yes . .
C(3) N(7) H(7) 134(3) yes . .
C(6) N(7) H(7) 119(3) yes . .
N(2) C(1) H(1A) 109.183 yes . .
N(2) C(1) H(1B) 109.176 yes . .
N(4) C(1) H(1A) 109.183 yes . .
N(4) C(1) H(1B) 109.180 yes . .
H(1A) C(1) H(1B) 107.887 yes . .
N(4) C(2) H(2A) 109.217 yes . .
N(4) C(2) H(2B) 109.220 yes . .
N(6) C(2) H(2A) 109.234 yes . .
N(6) C(2) H(2B) 109.199 yes . .
H(2A) C(2) H(2B) 107.909 yes . .
C(3) C(4) H(4A) 109.199 yes . .
C(3) C(4) H(4B) 109.199 yes . .
C(5) C(4) H(4A) 109.181 yes . .
C(5) C(4) H(4B) 109.190 yes . .
H(4A) C(4) H(4B) 107.884 yes . .
C(4) C(5) H(5A) 111.677 yes . .
C(4) C(5) H(5B) 111.672 yes . .
C(6) C(5) H(5A) 111.679 yes . .
C(6) C(5) H(5B) 111.677 yes . .
H(5A) C(5) H(5B) 109.442 yes . .
N(7) C(6) H(6A) 110.626 yes . .
N(7) C(6) H(6B) 110.634 yes . .
C(5) C(6) H(6A) 110.625 yes . .
C(5) C(6) H(6B) 110.626 yes . .
H(6A) C(6) H(6B) 108.755 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(1) N(1) 1.231(4) yes .
O(2) N(3) 1.237(3) yes .
O(3) N(3) 1.227(3) yes .
O(4) N(5) 1.233(3) yes .
O(5) C(3) 1.229(4) yes .
N(1) N(2) 1.369(4) yes .
N(2) C(1) 1.447(3) yes .
N(2) C(1) 1.447(3) yes 10_555
N(3) N(4) 1.358(3) yes .
N(4) C(1) 1.460(3) yes .
N(4) C(2) 1.460(4) yes .
N(5) N(6) 1.384(4) yes .
N(6) C(2) 1.451(3) yes .
N(6) C(2) 1.451(3) yes 10_555
N(7) C(3) 1.420(10) yes .
N(7) C(6) 1.495(9) yes .
C(3) C(4) 1.433(7) yes .
C(4) C(5) 1.469(8) yes .
C(5) C(6) 1.573(7) yes .
N(7) H(7) 1.03(6) yes .
C(1) H(1A) 0.990 yes .
C(1) H(1B) 0.990 yes .
C(2) H(2A) 0.990 yes .
C(2) H(2B) 0.990 yes .
C(4) H(4A) 0.990 yes .
C(4) H(4B) 0.990 yes .
C(5) H(5A) 0.990 yes .
C(5) H(5B) 0.990 yes .
C(6) H(6A) 0.990 yes .
C(6) H(6B) 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(1) O(2) 3.041(2) yes .
O(1) C(1) 2.653(3) yes .
O(1) C(1) 3.534(5) yes 10_555
O(2) N(1) 3.212(2) yes .
O(2) N(2) 2.918(3) yes .
O(2) C(1) 2.608(3) yes .
O(2) C(2) 3.532(4) yes .
O(3) O(4) 3.034(4) yes .
O(3) N(5) 3.264(5) yes .
O(3) N(6) 2.976(4) yes .
O(3) C(1) 3.524(3) yes .
O(3) C(2) 2.612(4) yes .
O(4) C(2) 2.676(3) yes .
O(4) C(2) 3.553(4) yes 10_555
O(5) C(5) 3.585(5) yes .
O(5) C(6) 3.536(6) yes .
N(1) N(4) 3.503(4) yes .
N(1) N(4) 3.503(4) yes 10_555
N(2) N(3) 3.022(3) yes .
N(2) N(3) 3.022(3) yes 10_555
N(2) N(4) 2.412(4) yes 10_555
N(2) C(2) 3.417(4) yes .
N(2) C(2) 3.417(4) yes 10_555
N(3) N(6) 3.019(5) yes .
N(4) N(4) 3.044(5) yes 10_555
N(4) N(5) 3.511(4) yes .
N(4) C(1) 3.124(6) yes 10_555
N(4) C(2) 3.122(6) yes 10_555
N(6) C(1) 3.422(4) yes .
N(6) C(1) 3.422(4) yes 10_555
C(1) C(2) 3.592(7) yes 10_555
O(1) O(1) 3.277(3) yes 2_555
O(1) O(1) 3.277(3) yes 3_555
O(1) O(5) 3.528(3) yes 6_554
O(1) N(1) 3.266(3) yes 2_555
O(1) N(2) 3.219(3) yes 2_555
O(1) C(1) 3.047(5) yes 2_555
O(1) C(1) 3.248(6) yes 9_555
O(2) O(5) 3.447(4) yes 1_554
O(2) N(4) 3.199(6) yes 9_555
O(2) C(1) 3.116(5) yes 9_555
O(2) C(2) 3.225(7) yes 9_555
O(3) O(3) 3.380(3) yes 7_565
O(3) C(3) 3.318(5) yes 1_554
O(4) O(4) 3.218(6) yes 2_665
O(4) O(4) 3.218(6) yes 3_565
O(4) N(5) 3.238(8) yes 3_565
O(4) N(6) 3.290(8) yes 3_565
O(4) C(2) 3.180(7) yes 3_565
O(5) O(1) 3.528(4) yes 5_555
O(5) O(1) 3.528(4) yes 8_556
O(5) O(2) 3.447(3) yes 1_556
O(5) O(2) 3.447(3) yes 10_555
O(5) N(2) 3.595(3) yes 6_555
O(5) N(3) 3.464(3) yes 1_556
O(5) N(3) 3.464(3) yes 10_555
O(5) C(1) 3.203(3) yes 6_555
O(5) C(1) 3.203(3) yes 9_556
O(5) C(2) 3.318(5) yes 6_555
O(5) C(2) 3.318(5) yes 9_556
N(1) O(1) 3.266(4) yes 3_555
N(1) O(1) 3.266(4) yes 12_555
N(1) N(1) 3.513(4) yes 2_555
N(1) N(1) 3.513(4) yes 3_555
N(1) N(2) 3.581(4) yes 2_555
N(2) O(1) 3.219(3) yes 3_555
N(2) O(1) 3.219(3) yes 12_555
N(2) O(5) 3.595(4) yes 5_554
N(2) N(1) 3.581(4) yes 3_555
N(3) O(5) 3.464(5) yes 1_554
N(3) C(3) 3.507(4) yes 1_554
N(4) O(2) 3.199(5) yes 8_555
N(5) O(4) 3.238(8) yes 2_665
N(5) O(4) 3.238(8) yes 11_665
N(5) N(5) 3.493(7) yes 2_665
N(5) N(5) 3.493(7) yes 3_565
N(6) O(4) 3.290(8) yes 2_665
N(6) O(4) 3.290(8) yes 11_665
C(1) O(1) 3.047(4) yes 3_555
C(1) O(1) 3.248(8) yes 8_555
C(1) O(2) 3.116(4) yes 8_555
C(1) O(5) 3.203(6) yes 5_554
C(2) O(2) 3.225(8) yes 8_555
C(2) O(4) 3.180(8) yes 2_665
C(2) O(5) 3.318(3) yes 5_554
C(3) O(3) 3.318(3) yes 1_556
C(3) O(3) 3.318(3) yes 10_555
C(3) N(3) 3.507(3) yes 1_556
C(3) N(3) 3.507(3) yes 10_555
O(1) H(1A) 2.1880 yes .
O(1) H(1B) 3.2878 yes .
O(2) H(1A) 2.4487 yes .
O(2) H(1B) 3.5667 yes .
O(3) H(2A) 3.5622 yes .
O(3) H(2B) 2.4260 yes .
O(4) H(2A) 3.3270 yes .
O(4) H(2B) 2.2136 yes .
O(5) H(4A) 2.7075 yes .
O(5) H(4B) 2.6113 yes .
O(5) H(7) 2.86(9) yes .
N(1) H(1A) 2.4449 yes .
N(1) H(1A) 2.4449 yes 10_555
N(1) H(1B) 3.0077 yes .
N(1) H(1B) 3.0077 yes 10_555
N(2) H(1A) 2.0039 yes 10_555
N(2) H(1B) 2.0039 yes 10_555
N(2) H(2A) 3.5599 yes .
N(2) H(2A) 3.5599 yes 10_555
N(3) H(1A) 2.5910 yes .
N(3) H(1B) 3.2179 yes .
N(3) H(2A) 3.2208 yes .
N(3) H(2B) 2.5988 yes .
N(4) H(1B) 3.3967 yes 10_555
N(4) H(2A) 3.3865 yes 10_555
N(5) H(2A) 3.0383 yes .
N(5) H(2A) 3.0383 yes 10_555
N(5) H(2B) 2.4658 yes .
N(5) H(2B) 2.4658 yes 10_555
N(6) H(1B) 3.5728 yes .
N(6) H(1B) 3.5728 yes 10_555
N(6) H(2A) 2.0078 yes 10_555
N(6) H(2B) 2.0073 yes 10_555
N(7) H(4A) 2.9469 yes .
N(7) H(4B) 3.0119 yes .
N(7) H(5A) 3.2386 yes .
N(7) H(5B) 2.9360 yes .
C(1) H(1A) 3.3097 yes 10_555
C(1) H(1B) 2.6710 yes 10_555
C(1) H(2A) 2.6434 yes .
C(1) H(2B) 3.2908 yes .
C(2) H(1A) 3.2924 yes .
C(2) H(1B) 2.6446 yes .
C(2) H(2A) 2.6586 yes 10_555
C(2) H(2B) 3.3081 yes 10_555
C(3) H(5A) 3.1645 yes .
C(3) H(5B) 2.9485 yes .
C(3) H(6A) 3.1310 yes .
C(3) H(6B) 2.8566 yes .
C(4) H(6A) 3.1441 yes .
C(4) H(6B) 2.8319 yes .
C(4) H(7) 3.33(6) yes .
C(5) H(7) 3.38(5) yes .
C(6) H(4A) 2.8735 yes .
C(6) H(4B) 3.1273 yes .
H(1A) H(1B) 3.5122 yes 10_555
H(1A) H(2A) 3.3927 yes .
H(1B) H(1B) 2.4556 yes 10_555
H(1B) H(2A) 2.3342 yes .
H(1B) H(2A) 3.3798 yes 10_555
H(1B) H(2B) 3.3883 yes .
H(2A) H(2A) 2.4330 yes 10_555
H(2A) H(2B) 3.5001 yes 10_555
H(4A) H(5A) 2.1743 yes .
H(4A) H(5B) 2.7695 yes .
H(4A) H(6B) 3.0608 yes .
H(4B) H(5A) 2.5994 yes .
H(4B) H(5B) 2.1853 yes .
H(5A) H(6A) 2.6791 yes .
H(5A) H(6B) 2.3155 yes .
H(5B) H(6A) 2.3215 yes .
H(5B) H(6B) 2.8880 yes .
H(6A) H(7) 2.4030 yes .
H(6B) H(7) 2.6461 yes .
O(1) H(1A) 2.9489 yes 2_555
O(1) H(1A) 2.3928 yes 9_555
O(1) H(1B) 2.5639 yes 2_555
O(1) H(1B) 3.3379 yes 9_555
O(1) H(1B) 3.4514 yes 11_555
O(2) H(1A) 3.1400 yes 9_555
O(2) H(1B) 2.5759 yes 9_555
O(2) H(2A) 2.7013 yes 9_555
O(2) H(2B) 3.2910 yes 9_555
O(3) H(2A) 3.5473 yes 9_555
O(4) H(2A) 2.7792 yes 3_565
O(4) H(2B) 3.0127 yes 3_565
O(5) H(1B) 2.3587 yes 6_555
O(5) H(1B) 2.3587 yes 9_556
O(5) H(2A) 2.4939 yes 6_555
O(5) H(2A) 2.4939 yes 9_556
N(1) H(1A) 3.5516 yes 6_555
N(1) H(1A) 3.5516 yes 9_555
N(1) H(1B) 3.3595 yes 2_555
N(1) H(1B) 3.3595 yes 11_555
N(3) H(1B) 3.3182 yes 9_555
N(3) H(2A) 3.3760 yes 9_555
N(5) H(2A) 3.5487 yes 3_565
N(5) H(2A) 3.5487 yes 12_565
C(1) H(1A) 3.3996 yes 8_555
C(3) H(1B) 3.4456 yes 6_555
C(3) H(1B) 3.4456 yes 9_556
C(3) H(2A) 3.3069 yes 6_555
C(3) H(2A) 3.3069 yes 9_556
H(1A) O(1) 2.9489 yes 3_555
H(1A) O(1) 2.3928 yes 8_555
H(1A) O(2) 3.1400 yes 8_555
H(1A) N(1) 3.5516 yes 5_554
H(1A) C(1) 3.3996 yes 9_555
H(1A) H(1A) 3.0019 yes 8_555
H(1A) H(1A) 3.0019 yes 9_555
H(1A) H(1B) 2.8582 yes 9_555
H(1B) O(1) 2.5639 yes 3_555
H(1B) O(1) 3.3379 yes 8_555
H(1B) O(1) 3.4514 yes 12_555
H(1B) O(2) 2.5759 yes 8_555
H(1B) O(5) 2.3587 yes 5_554
H(1B) N(1) 3.3595 yes 3_555
H(1B) N(3) 3.3182 yes 8_555
H(1B) C(3) 3.4456 yes 5_554
H(1B) H(1A) 2.8582 yes 8_555
H(2A) O(2) 2.7013 yes 8_555
H(2A) O(3) 3.5473 yes 8_555
H(2A) O(4) 2.7792 yes 2_665
H(2A) O(5) 2.4939 yes 5_554
H(2A) N(3) 3.3760 yes 8_555
H(2A) N(5) 3.5487 yes 2_665
H(2A) C(3) 3.3069 yes 5_554
H(2B) O(2) 3.2910 yes 8_555
H(2B) O(4) 3.0127 yes 2_665
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(1) N(1) N(2) C(1) -9.5(5) no . . .
O(1) N(1) N(2) C(1) -170.5(3) no . . 10_555
O(1) N(1) N(2) C(1) 170.5(3) no 10_555 . .
O(1) N(1) N(2) C(1) 9.5(5) no 10_555 . 10_555
N(1) N(2) C(1) N(4) 127.1(3) no . . .
N(1) N(2) C(1) N(4) -127.1(3) no . 10_555 10_555
C(1) N(2) C(1) N(4) 72.1(5) no . 10_555 10_555
C(1) N(2) C(1) N(4) -72.1(5) no 10_555 . .
O(2) N(3) N(4) C(1) -1.2(4) no . . .
O(2) N(3) N(4) C(2) -171.1(3) no . . .
O(3) N(3) N(4) C(1) 178.3(3) no . . .
O(3) N(3) N(4) C(2) 8.4(4) no . . .
N(3) N(4) C(1) N(2) -70.9(3) no . . .
N(3) N(4) C(2) N(6) 70.3(3) no . . .
C(1) N(4) C(2) N(6) -98.9(3) no . . .
C(2) N(4) C(1) N(2) 98.4(3) no . . .
O(4) N(5) N(6) C(2) 10.1(4) no . . .
O(4) N(5) N(6) C(2) 171.5(3) no . . 10_555
O(4) N(5) N(6) C(2) -171.5(3) no 10_555 . .
O(4) N(5) N(6) C(2) -10.1(4) no 10_555 . 10_555
N(5) N(6) C(2) N(4) -125.6(3) no . . .
N(5) N(6) C(2) N(4) 125.6(3) no . 10_555 10_555
C(2) N(6) C(2) N(4) -73.0(4) no . 10_555 10_555
C(2) N(6) C(2) N(4) 73.0(4) no 10_555 . .
C(3) N(7) C(6) C(5) -22.1(11) no . . .
C(6) N(7) C(3) O(5) -172.8(5) no . . .
C(6) N(7) C(3) C(4) 11.2(11) no . . .
O(5) C(3) C(4) C(5) -170.7(4) no . . .
N(7) C(3) C(4) C(5) 5.2(9) no . . .
C(3) C(4) C(5) C(6) -17.9(7) no . . .
C(4) C(5) C(6) N(7) 23.7(9) no . . .
