#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/66/2206617.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206617
loop_
_publ_author_name
'Chellamuthu Muthamizhchelvan'
'Kolandaivelu Saminathan'
'Krishnan SethuSankar'
'Jan Fraanje'
'Rene Peschar'
'Kandasamy Sivakumar'
_publ_section_title
;
 Triethylaminium picrate
;
_journal_coeditor_code           AT6023
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2987
_journal_page_last               o2989
_journal_paper_doi               10.1107/S1600536805025870
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H16 N1 +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C6 H16 N1 +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C12 H18 N4 O7'
_chemical_formula_weight         330.30
_chemical_name_systematic
;
Triethylaminium picrate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.9799(15)
_cell_length_b                   6.9727(4)
_cell_length_c                   20.7700(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      15
_cell_volume                     3183.2(3)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1997)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3634
_diffrn_reflns_theta_full        74.74
_diffrn_reflns_theta_max         74.74
_diffrn_reflns_theta_min         4.02
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramidal
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         3363
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w  =1/[σ²(Fo²)+(0.1004P)²+0.2349P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.144
_refine_ls_wR_factor_ref         0.165
_reflns_number_gt                2403
_reflns_number_total             3363
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at6023.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'P  2c  -2ac'
_cod_database_code               2206617
_cod_database_fobs_code          2206617
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
O1A 0.27755(14) 0.9469(6) 0.40260(17) 0.0799(9) Uani d . 1 O
O2A 0.3783(2) 0.8759(8) 0.4768(2) 0.1118(15) Uani d . 1 O
O3A 0.44675(19) 1.0764(7) 0.4429(2) 0.0972(12) Uani d . 1 O
O4A 0.50171(18) 0.9438(7) 0.2210(2) 0.1016(13) Uani d . 1 O
O5A 0.4305(2) 0.8915(8) 0.15120(19) 0.1101(14) Uani d . 1 O
O6A 0.2197(2) 0.9545(10) 0.2250(3) 0.1254(18) Uani d . 1 O
O7A 0.20470(17) 0.7831(8) 0.3094(3) 0.1168(15) Uani d . 1 O
N1A 0.40325(19) 0.9697(7) 0.4339(2) 0.0727(10) Uani d . 1 N
N2A 0.4485(2) 0.9209(6) 0.2065(2) 0.0790(11) Uani d . 1 N
N3A 0.2370(2) 0.8766(7) 0.2741(2) 0.0809(11) Uani d . 1 N
C1A 0.31536(17) 0.9291(5) 0.3591(2) 0.0552(9) Uani d . 1 C
C2A 0.38041(18) 0.9473(5) 0.3690(2) 0.0554(9) Uani d . 1 C
C3A 0.42253(18) 0.9504(5) 0.3202(2) 0.0569(9) Uani d . 1 C
C4A 0.4028(2) 0.9259(6) 0.2577(2) 0.0615(10) Uani d . 1 C
C5A 0.3426(2) 0.9042(6) 0.2426(2) 0.0622(10) Uani d . 1 C
C6A 0.30067(18) 0.9031(6) 0.2914(2) 0.0576(9) Uani d . 1 C
N4A 0.17041(19) 0.9221(8) 0.4721(2) 0.0895(14) Uani d D 1 N
C7A 0.1472(3) 0.7256(9) 0.4619(3) 0.0944(16) Uani d . 1 C
H7A 0.1798 0.6353 0.4704 0.113 Uiso calc R 1 H
H7B 0.1356 0.7115 0.4171 0.113 Uiso calc R 1 H
C8A 0.0928(4) 0.6739(12) 0.5042(4) 0.124(3) Uani d . 1 C
H8A 0.0803 0.5447 0.4952 0.186 Uiso calc R 1 H
H8B 0.0598 0.7600 0.4953 0.186 Uiso calc R 1 H
H8C 0.1041 0.6844 0.5487 0.186 Uiso calc R 1 H
C9A 0.1930(5) 0.981(2) 0.5343(4) 0.252(11) Uani d D 1 C
H9A 0.1611 0.9571 0.5656 0.302 Uiso calc R 1 H
H9B 0.1994 1.1184 0.5329 0.302 Uiso calc R 1 H
C10A 0.2494(6) 0.892(3) 0.5588(5) 0.284(12) Uani d D 1 C
H10A 0.2565 0.9329 0.6022 0.426 Uiso calc R 1 H
H10B 0.2831 0.9292 0.5322 0.426 Uiso calc R 1 H
H10C 0.2453 0.7545 0.5579 0.426 Uiso calc R 1 H
C11A 0.1246(5) 1.0724(11) 0.4570(8) 0.163(5) Uani d . 1 C
H11A 0.0910 1.0613 0.4870 0.196 Uiso calc R 1 H
H11B 0.1430 1.1975 0.4631 0.196 Uiso calc R 1 H
C12A 0.1004(4) 1.0600(17) 0.3903(10) 0.191(7) Uani d . 1 C
H12A 0.0710 1.1598 0.3836 0.287 Uiso calc R 1 H
H12B 0.0814 0.9374 0.3840 0.287 Uiso calc R 1 H
H12C 0.1332 1.0746 0.3601 0.287 Uiso calc R 1 H
O1B 0.54679(15) 0.5403(6) 0.72140(19) 0.0860(10) Uani d . 1 O
O2B 0.6359(3) 0.6909(11) 0.6415(2) 0.146(2) Uani d . 1 O
O3B 0.7158(3) 0.5304(12) 0.6599(3) 0.147(2) Uani d . 1 O
O4B 0.78537(14) 0.6353(6) 0.8795(2) 0.0921(11) Uani d . 1 O
O5B 0.72258(18) 0.5833(8) 0.9564(2) 0.1003(13) Uani d . 1 O
O6B 0.5116(2) 0.4255(8) 0.9027(3) 0.1154(16) Uani d . 1 O
O7B 0.47849(17) 0.6244(9) 0.8318(3) 0.1257(18) Uani d . 1 O
N1B 0.6679(2) 0.6027(7) 0.6778(2) 0.0826(12) Uani d . 1 N
N2B 0.73400(17) 0.6036(6) 0.8994(2) 0.0708(10) Uani d . 1 N
N3B 0.51909(17) 0.5309(7) 0.8561(3) 0.0842(13) Uani d . 1 N
C1B 0.58816(19) 0.5621(6) 0.7620(2) 0.0597(9) Uani d . 1 C
C6B 0.58025(17) 0.5511(6) 0.8303(2) 0.0599(10) Uani d . 1 C
C5B 0.62663(19) 0.5578(6) 0.8749(2) 0.0587(10) Uani d . 1 C
C4B 0.68484(17) 0.5855(6) 0.8535(2) 0.0564(9) Uani d . 1 C
C3B 0.69780(19) 0.6014(6) 0.7880(2) 0.0598(10) Uani d . 1 C
C2B 0.65117(19) 0.5894(6) 0.7451(2) 0.0584(9) Uani d . 1 C
N4B 0.43620(15) 0.5500(6) 0.65648(18) 0.0671(10) Uani d . 1 N
C7B 0.4329(3) 0.3752(9) 0.6143(3) 0.0932(17) Uani d . 1 C
H7C 0.4344 0.2614 0.6411 0.112 Uiso calc R 1 H
H7D 0.4680 0.3729 0.5861 0.112 Uiso calc R 1 H
C8B 0.3746(4) 0.3706(14) 0.5734(4) 0.131(3) Uani d . 1 C
H8D 0.3746 0.2577 0.5469 0.196 Uiso calc R 1 H
H8E 0.3731 0.4825 0.5465 0.196 Uiso calc R 1 H
H8F 0.3397 0.3686 0.6012 0.196 Uiso calc R 1 H
C9B 0.4404(2) 0.7359(9) 0.6186(3) 0.0889(15) Uani d . 1 C
H9C 0.4031 0.7521 0.5944 0.107 Uiso calc R 1 H
H9D 0.4432 0.8415 0.6489 0.107 Uiso calc R 1 H
C10B 0.4921(3) 0.7482(14) 0.5738(4) 0.120(2) Uani d . 1 C
H10D 0.4912 0.8697 0.5521 0.180 Uiso calc R 1 H
H10E 0.4893 0.6466 0.5427 0.180 Uiso calc R 1 H
H10F 0.5295 0.7363 0.5974 0.180 Uiso calc R 1 H
C11B 0.3868(2) 0.5622(9) 0.7058(3) 0.0862(16) Uani d . 1 C
H11C 0.3951 0.6697 0.7341 0.103 Uiso calc R 1 H
H11D 0.3485 0.5872 0.6842 0.103 Uiso calc R 1 H
C12B 0.3806(3) 0.3875(13) 0.7449(4) 0.113(2) Uani d . 1 C
H12D 0.3490 0.4055 0.7762 0.170 Uiso calc R 1 H
H12E 0.4183 0.3616 0.7666 0.170 Uiso calc R 1 H
H12F 0.3704 0.2813 0.7176 0.170 Uiso calc R 1 H
H3A 0.468(3) 0.960(8) 0.324(3) 0.095(18) Uiso d . 1 H
H5A 0.3294(19) 0.873(6) 0.199(2) 0.055(11) Uiso d . 1 H
H4A 0.209(3) 0.918(9) 0.446(3) 0.094(18) Uiso d . 1 H
H3B 0.617(2) 0.537(7) 0.918(2) 0.061(12) Uiso d . 1 H
H5B 0.737(3) 0.630(8) 0.768(3) 0.083(16) Uiso d . 1 H
H4B 0.476(3) 0.514(11) 0.678(4) 0.13(2) Uiso d . 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0000 '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 0.0311 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0000 '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_publ_flag
O3A N1A O2A 123.9(5) ?
O3A N1A C2A 118.6(4) ?
O2A N1A C2A 117.5(4) ?
O4A N2A O5A 124.0(4) ?
O4A N2A C4A 118.4(5) ?
O5A N2A C4A 117.6(5) ?
O7A N3A O6A 124.4(5) ?
O7A N3A C6A 118.9(5) ?
O6A N3A C6A 116.8(5) ?
O1A C1A C2A 123.5(4) y
O1A C1A C6A 124.8(4) y
C2A C1A C6A 111.5(3) y
C3A C2A N1A 116.9(4) ?
C3A C2A C1A 124.2(4) ?
N1A C2A C1A 118.9(4) ?
C2A C3A C4A 118.7(4) ?
C2A C3A H3A 127(4) ?
C4A C3A H3A 114(4) ?
C5A C4A C3A 122.3(4) ?
C5A C4A N2A 119.6(4) ?
C3A C4A N2A 118.1(4) ?
C4A C5A C6A 118.7(4) ?
C4A C5A H5A 122(3) ?
C6A C5A H5A 119(3) ?
C5A C6A C1A 124.4(4) ?
C5A C6A N3A 117.7(4) ?
C1A C6A N3A 117.8(4) ?
C9A N4A C7A 120.6(8) ?
C9A N4A C11A 102.8(9) ?
C7A N4A C11A 112.9(5) ?
C9A N4A H4A 102(4) ?
C7A N4A H4A 101(3) ?
C11A N4A H4A 118(4) ?
N4A C7A C8A 114.0(5) ?
N4A C7A H7A 108.7 ?
C8A C7A H7A 108.7 ?
N4A C7A H7B 108.7 ?
C8A C7A H7B 108.7 ?
H7A C7A H7B 107.6 ?
C7A C8A H8A 109.5 ?
C7A C8A H8B 109.5 ?
H8A C8A H8B 109.5 ?
C7A C8A H8C 109.5 ?
H8A C8A H8C 109.5 ?
H8B C8A H8C 109.5 ?
N4A C9A C10A 118.5(10) ?
N4A C9A H9A 107.7 ?
C10A C9A H9A 107.7 ?
N4A C9A H9B 107.7 ?
C10A C9A H9B 107.7 ?
H9A C9A H9B 107.1 ?
C9A C10A H10A 109.5 ?
C9A C10A H10B 109.5 ?
H10A C10A H10B 109.5 ?
C9A C10A H10C 109.5 ?
H10A C10A H10C 109.5 ?
H10B C10A H10C 109.5 ?
C12A C11A N4A 113.4(8) ?
C12A C11A H11A 108.9 ?
N4A C11A H11A 108.9 ?
C12A C11A H11B 108.9 ?
N4A C11A H11B 108.9 ?
H11A C11A H11B 107.7 ?
C11A C12A H12A 109.5 ?
C11A C12A H12B 109.5 ?
H12A C12A H12B 109.5 ?
C11A C12A H12C 109.5 ?
H12A C12A H12C 109.5 ?
H12B C12A H12C 109.5 ?
O2B N1B O3B 121.5(6) ?
O2B N1B C2B 119.4(5) ?
O3B N1B C2B 119.0(5) ?
O5B N2B O4B 122.7(4) ?
O5B N2B C4B 118.4(4) ?
O4B N2B C4B 118.9(4) ?
O7B N3B O6B 123.4(5) ?
O7B N3B C6B 118.3(6) ?
O6B N3B C6B 118.2(5) ?
O1B C1B C6B 125.0(4) y
O1B C1B C2B 123.4(4) y
C6B C1B C2B 111.5(3) y
C5B C6B C1B 125.1(4) ?
C5B C6B N3B 116.1(4) ?
C1B C6B N3B 118.9(4) ?
C4B C5B C6B 118.5(4) ?
C4B C5B H3B 123(3) ?
C6B C5B H3B 118(3) ?
C5B C4B C3B 121.4(4) ?
C5B C4B N2B 119.7(4) ?
C3B C4B N2B 118.9(4) ?
C2B C3B C4B 118.7(4) ?
C2B C3B H5B 113(4) ?
C4B C3B H5B 128(4) ?
C3B C2B C1B 124.8(4) ?
C3B C2B N1B 116.0(4) ?
C1B C2B N1B 119.2(4) ?
C11B N4B C7B 114.3(4) ?
C11B N4B C9B 110.5(4) ?
C7B N4B C9B 113.2(4) ?
C11B N4B H4B 110(5) ?
C7B N4B H4B 96(5) ?
C9B N4B H4B 113(5) ?
N4B C7B C8B 112.3(5) ?
N4B C7B H7C 109.1 ?
C8B C7B H7C 109.1 ?
N4B C7B H7D 109.1 ?
C8B C7B H7D 109.1 ?
H7C C7B H7D 107.9 ?
C7B C8B H8D 109.5 ?
C7B C8B H8E 109.5 ?
H8D C8B H8E 109.5 ?
C7B C8B H8F 109.5 ?
H8D C8B H8F 109.5 ?
H8E C8B H8F 109.5 ?
C10B C9B N4B 115.1(5) ?
C10B C9B H9C 108.5 ?
N4B C9B H9C 108.5 ?
C10B C9B H9D 108.5 ?
N4B C9B H9D 108.5 ?
H9C C9B H9D 107.5 ?
C9B C10B H10D 109.5 ?
C9B C10B H10E 109.5 ?
H10D C10B H10E 109.5 ?
C9B C10B H10F 109.5 ?
H10D C10B H10F 109.5 ?
H10E C10B H10F 109.5 ?
C12B C11B N4B 113.5(5) ?
C12B C11B H11C 108.9 ?
N4B C11B H11C 108.9 ?
C12B C11B H11D 108.9 ?
N4B C11B H11D 108.9 ?
H11C C11B H11D 107.7 ?
C11B C12B H12D 109.5 ?
C11B C12B H12E 109.5 ?
H12D C12B H12E 109.5 ?
C11B C12B H12F 109.5 ?
H12D C12B H12F 109.5 ?
H12E C12B H12F 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1A C1A 1.234(5) y
O2A N1A 1.233(6) ?
O3A N1A 1.226(6) ?
O4A N2A 1.219(6) ?
O5A N2A 1.232(6) ?
O6A N3A 1.217(7) ?
O7A N3A 1.210(6) ?
N1A C2A 1.447(6) ?
N2A C4A 1.463(6) ?
N3A C6A 1.457(6) ?
C1A C2A 1.450(5) y
C1A C6A 1.454(6) y
C2A C3A 1.373(6) ?
C3A C4A 1.378(7) ?
C3A H3A 1.00(6) ?
C4A C5A 1.368(7) ?
C5A C6A 1.371(6) ?
C5A H5A 0.97(5) ?
N4A C9A 1.444(8) y
N4A C7A 1.477(8) y
N4A C11A 1.487(13) y
N4A H4A 1.01(7) ?
C7A C8A 1.526(9) ?
C7A H7A 0.9700 ?
C7A H7B 0.9700 ?
C8A H8A 0.9600 ?
C8A H8B 0.9600 ?
C8A H8C 0.9600 ?
C9A C10A 1.479(10) ?
C9A H9A 0.9700 ?
C9A H9B 0.9700 ?
C10A H10A 0.9600 ?
C10A H10B 0.9600 ?
C10A H10C 0.9600 ?
C11A C12A 1.49(2) ?
C11A H11A 0.9700 ?
C11A H11B 0.9700 ?
C12A H12A 0.9600 ?
C12A H12B 0.9600 ?
C12A H12C 0.9600 ?
O1B C1B 1.250(5) y
O2B N1B 1.200(7) ?
O3B N1B 1.227(7) ?
O4B N2B 1.222(5) ?
O5B N2B 1.218(6) ?
O6B N3B 1.226(7) ?
O7B N3B 1.215(7) ?
N1B C2B 1.447(7) ?
N2B C4B 1.447(5) ?
N3B C6B 1.454(6) ?
C1B C6B 1.431(7) y
C1B C2B 1.441(6) y
C6B C5B 1.379(6) ?
C5B C4B 1.369(6) ?
C5B H3B 0.93(5) ?
C4B C3B 1.393(6) ?
C3B C2B 1.362(6) ?
C3B H5B 0.97(6) ?
N4B C11B 1.495(6) y
N4B C7B 1.502(7) y
N4B C9B 1.519(7) y
N4B H4B 1.00(8) ?
C7B C8B 1.539(9) ?
C7B H7C 0.9700 ?
C7B H7D 0.9700 ?
C8B H8D 0.9600 ?
C8B H8E 0.9600 ?
C8B H8F 0.9600 ?
C9B C10B 1.471(9) ?
C9B H9C 0.9700 ?
C9B H9D 0.9700 ?
C10B H10D 0.9600 ?
C10B H10E 0.9600 ?
C10B H10F 0.9600 ?
C11B C12B 1.470(10) ?
C11B H11C 0.9700 ?
C11B H11D 0.9700 ?
C12B H12D 0.9600 ?
C12B H12E 0.9600 ?
C12B H12F 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N4A H4A O1A . 1.01(7) 1.76(7) 2.767(5) 172(5)
N4B H4B O1B . 1.00(8) 1.82(8) 2.781(5) 160(7)
C10A H10B O2A . 0.96 2.42 3.307(13) 154
C10B H10F O2B . 0.96 2.53 3.483(9) 170
C12B H12E O7B . 0.96 2.64 3.258(10) 123
C7A H7A O5B 2_664 0.97 2.65 3.584(7) 162
C8A H8C O5A 4 0.96 2.68 3.448(10) 137
C10A H10A O6A 4 0.96 2.61 3.547(14) 166
C11A H11B O4B 2_674 0.97 2.62 3.265(9) 124
C12A H12A O6B 4_564 0.96 2.62 3.553(11) 163
C7B H7C O4A 2_665 0.97 2.60 3.454(7) 147
C9B H9D O4A 2_675 0.97 2.44 3.336(8) 154
C12B H12D O4B 3_465 0.96 2.58 3.496(8) 160
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
O3A N1A C2A C3A 35.3(6) ?
O2A N1A C2A C3A -143.1(4) ?
O3A N1A C2A C1A -142.8(4) ?
O2A N1A C2A C1A 38.8(6) ?
O1A C1A C2A C3A -172.0(4) ?
C6A C1A C2A C3A 3.4(5) ?
O1A C1A C2A N1A 6.0(6) ?
C6A C1A C2A N1A -178.6(4) ?
N1A C2A C3A C4A 178.8(4) ?
C1A C2A C3A C4A -3.2(6) ?
C2A C3A C4A C5A 1.9(6) ?
C2A C3A C4A N2A -177.3(4) ?
O4A N2A C4A C5A 178.8(4) ?
O5A N2A C4A C5A -2.0(7) ?
O4A N2A C4A C3A -2.0(6) ?
O5A N2A C4A C3A 177.3(5) ?
C3A C4A C5A C6A -1.3(6) ?
N2A C4A C5A C6A 177.9(4) ?
C4A C5A C6A C1A 1.8(7) ?
C4A C5A C6A N3A -179.0(4) ?
O1A C1A C6A C5A 172.6(4) ?
C2A C1A C6A C5A -2.7(6) ?
O1A C1A C6A N3A -6.6(6) ?
C2A C1A C6A N3A 178.1(4) ?
O7A N3A C6A C5A 143.2(5) ?
O6A N3A C6A C5A -38.2(7) ?
O7A N3A C6A C1A -37.6(7) ?
O6A N3A C6A C1A 141.1(5) ?
C9A N4A C7A C8A 60.5(9) ?
C11A N4A C7A C8A -61.5(9) ?
C7A N4A C9A C10A 67.1(11) ?
C11A N4A C9A C10A -166.1(11) y
C9A N4A C11A C12A 171.9(7) y
C7A N4A C11A C12A -56.6(8) ?
O1B C1B C6B C5B 173.8(4) ?
C2B C1B C6B C5B -2.4(6) ?
O1B C1B C6B N3B -6.1(7) ?
C2B C1B C6B N3B 177.7(4) ?
O7B N3B C6B C5B 138.8(5) ?
O6B N3B C6B C5B -38.6(7) ?
O7B N3B C6B C1B -41.3(7) ?
O6B N3B C6B C1B 141.3(5) ?
C1B C6B C5B C4B 3.0(6) ?
N3B C6B C5B C4B -177.1(4) ?
C6B C5B C4B C3B -1.8(6) ?
C6B C5B C4B N2B 176.6(4) ?
O5B N2B C4B C5B 3.9(7) ?
O4B N2B C4B C5B -177.4(4) ?
O5B N2B C4B C3B -177.7(4) ?
O4B N2B C4B C3B 1.1(6) ?
C5B C4B C3B C2B 0.2(6) ?
N2B C4B C3B C2B -178.2(4) ?
C4B C3B C2B C1B 0.4(7) ?
C4B C3B C2B N1B -178.7(4) ?
O1B C1B C2B C3B -175.6(4) ?
C6B C1B C2B C3B 0.7(6) ?
O1B C1B C2B N1B 3.4(6) ?
C6B C1B C2B N1B 179.6(4) ?
O2B N1B C2B C3B -140.7(6) ?
O3B N1B C2B C3B 36.1(8) ?
O2B N1B C2B C1B 40.3(7) ?
O3B N1B C2B C1B -142.9(6) ?
C11B N4B C7B C8B 63.2(7) ?
C9B N4B C7B C8B -64.5(7) ?
C11B N4B C9B C10B 173.2(5) y
C7B N4B C9B C10B -57.1(6) ?
C7B N4B C11B C12B 51.7(6) ?
C9B N4B C11B C12B -179.3(5) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 14625002
