#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/87/2208720.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_2208720
loop_
_publ_author_name
'Li, Yu-Guang'
'Zhu, Hai-Liang'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Tetrakis(diethylenetriammonium) tris[hexacyanoferrate(II)] octahydrate
;
_journal_coeditor_code           SJ2014
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m760
_journal_page_last               m762
_journal_paper_doi               10.1107/S1600536806007525
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C4 H16 N3)4 [Fe (C N)6]3, 8H2 O'
_chemical_formula_moiety         '4C4 H16 N3 3+, 3C6 Fe1 N6 4-, 8H2 O'
_chemical_formula_sum            'C34 H80 Fe3 N30 O8'
_chemical_formula_weight         1204.76
_chemical_name_systematic
;
Tetrakis(diethylenetriammonium) tris(hexacyanoferrate(II)) octahydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.158(2)
_cell_angle_beta                 102.418(2)
_cell_angle_gamma                90.951(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4971(16)
_cell_length_b                   9.6841(16)
_cell_length_c                   16.098(3)
_cell_measurement_reflns_used    3961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     1384.2(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.019
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12848
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4817
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0428P)²+0.3465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.073
_reflns_number_gt                4504
_reflns_number_total             4817
_reflns_threshold_expression     I>σ(I)
_cod_data_source_file            sj2014.cif
_cod_data_source_block           I
_cod_database_code               2208720
_cod_database_fobs_code          2208720
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
Fe Fe1 0.0000 0.5000 0.5000 0.01852(9) Uani d S 1
Fe Fe2 0.33016(2) 0.90597(2) 0.212698(13) 0.02204(8) Uani d . 1
O O1 0.96016(4) 0.81079(16) 0.31869(3) 0.0487(3) Uani d D 1
H H1A 0.9668 0.8103 0.3721 0.073 Uiso d D 1
H H1B 1.0346 0.8008 0.2969 0.073 Uiso d D 1
O O2 0.03066(9) 0.15171(19) 0.05853(7) 0.0737(5) Uani d D 1
H H2A 0.1029 0.1130 0.0813 0.110 Uiso d D 1
H H2B 0.0295 0.1743 0.0110 0.110 Uiso d D 1
O O3 0.18600(19) 0.47018(6) 0.13099(7) 0.0769(5) Uani d D 1
H H3A 0.1754 0.5564 0.1292 0.115 Uiso d D 1
H H3B 0.2217 0.4122 0.0922 0.115 Uiso d D 1
O O4 0.3399(2) 0.30361(6) 0.01345(10) 0.0859(6) Uani d D 1
H H4A 0.3876 0.3051 -0.0253 0.129 Uiso d D 1
H H4B 0.3265 0.2257 0.0263 0.129 Uiso d D 1
N N1 0.09756(16) 0.55985(16) 0.70196(9) 0.0366(3) Uani d . 1
N N2 0.00177(15) 0.82285(15) 0.51174(10) 0.0321(3) Uani d . 1
N N3 0.31727(15) 0.52079(16) 0.48799(10) 0.0345(3) Uani d . 1
N N4 0.60134(15) 1.07241(16) 0.34690(10) 0.0362(3) Uani d . 1
N N5 0.14545(16) 1.14738(16) 0.28382(11) 0.0392(4) Uani d . 1
N N6 0.34737(19) 1.06064(19) 0.07194(11) 0.0483(4) Uani d . 1
N N7 0.04114(17) 0.74017(18) 0.10334(11) 0.0455(4) Uani d . 1
N N8 0.53539(17) 0.68296(17) 0.13990(11) 0.0434(4) Uani d . 1
N N9 0.28563(15) 0.76744(15) 0.35490(9) 0.0324(3) Uani d . 1
N N10 0.74796(14) 0.97869(14) 0.49729(9) 0.0300(3) Uani d . 1
H H10A 0.8380 0.9536 0.4987 0.045 Uiso calc R 1
H H10B 0.7467 1.0491 0.5463 0.045 Uiso calc R 1
H H10C 0.7163 1.0094 0.4499 0.045 Uiso calc R 1
N N11 0.53279(13) 0.61909(13) 0.39521(8) 0.0253(3) Uani d . 1
H H11A 0.4469 0.6551 0.3990 0.038 Uiso calc R 1
H H11B 0.5605 0.5802 0.4403 0.038 Uiso calc R 1
N N12 0.25871(15) 0.42027(15) 0.29239(10) 0.0333(3) Uani d . 1
H H12A 0.2012 0.3452 0.2901 0.050 Uiso calc R 1
H H12B 0.2311 0.4458 0.2427 0.050 Uiso calc R 1
H H12C 0.2529 0.4939 0.3388 0.050 Uiso calc R 1
N N13 0.82010(16) 0.56890(15) 0.14503(10) 0.0355(3) Uani d . 1
H H13A 0.8558 0.5481 0.1955 0.053 Uiso calc R 1
H H13B 0.7355 0.6062 0.1471 0.053 Uiso calc R 1
H H13C 0.8815 0.6325 0.1377 0.053 Uiso calc R 1
N N14 0.80392(15) 0.23027(14) 0.13665(9) 0.0304(3) Uani d . 1
H H14A 0.8458 0.2910 0.1902 0.046 Uiso calc R 1
H H14B 0.8746 0.1919 0.1103 0.046 Uiso calc R 1
N N15 0.86213(15) 0.07151(17) 0.28637(10) 0.0365(3) Uani d . 1
H H15A 0.7928 0.1069 0.3137 0.055 Uiso calc R 1
H H15B 0.9299 0.1418 0.2949 0.055 Uiso calc R 1
H H15C 0.9014 0.0027 0.3085 0.055 Uiso calc R 1
C C1 0.06016(16) 0.53928(15) 0.62586(10) 0.0230(3) Uani d . 1
C C2 0.00060(15) 0.70183(16) 0.50956(9) 0.0222(3) Uani d . 1
C C3 0.19758(16) 0.51189(16) 0.49284(9) 0.0234(3) Uani d . 1
C C4 0.49947(17) 1.01287(17) 0.29444(10) 0.0262(3) Uani d . 1
C C5 0.21623(16) 1.05562(17) 0.25841(10) 0.0261(3) Uani d . 1
C C6 0.34485(17) 1.00077(18) 0.12457(11) 0.0292(3) Uani d . 1
C C7 0.15299(18) 0.80080(17) 0.14035(10) 0.0281(3) Uani d . 1
C C8 0.45392(17) 0.76218(17) 0.16523(10) 0.0285(3) Uani d . 1
C C9 0.30539(15) 0.81734(16) 0.29993(10) 0.0241(3) Uani d . 1
C C10 0.65290(18) 0.85215(18) 0.49232(11) 0.0316(4) Uani d . 1
H H10D 0.5576 0.8818 0.4981 0.038 Uiso calc R 1
H H10E 0.6925 0.8127 0.5408 0.038 Uiso calc R 1
C C11 0.64095(16) 0.73809(16) 0.40456(11) 0.0274(3) Uani d . 1
H H11C 0.6120 0.7805 0.3562 0.033 Uiso calc R 1
H H11D 0.7343 0.7004 0.4017 0.033 Uiso calc R 1
C C12 0.51570(18) 0.50448(17) 0.30942(11) 0.0315(4) Uani d . 1
H H12D 0.6090 0.4682 0.3043 0.038 Uiso calc R 1
H H12E 0.4823 0.5456 0.2609 0.038 Uiso calc R 1
C C13 0.40938(18) 0.38045(17) 0.30159(12) 0.0337(4) Uani d . 1
H H13D 0.4151 0.3012 0.2504 0.040 Uiso calc R 1
H H13E 0.4367 0.3472 0.3539 0.040 Uiso calc R 1
C C14 0.7993(2) 0.4352(2) 0.06941(12) 0.0447(5) Uani d . 1
H H14C 0.8935 0.4049 0.0612 0.054 Uiso calc R 1
H H14D 0.7495 0.4568 0.0158 0.054 Uiso calc R 1
C C15 0.7147(2) 0.3121(2) 0.08132(12) 0.0418(4) Uani d . 1
H H15D 0.6366 0.3497 0.1089 0.050 Uiso calc R 1
H H15E 0.6718 0.2463 0.0233 0.050 Uiso calc R 1
C C16 0.71341(19) 0.11258(19) 0.14845(12) 0.0368(4) Uani d . 1
H H16A 0.6549 0.0585 0.0909 0.044 Uiso calc R 1
H H16B 0.6482 0.1557 0.1854 0.044 Uiso calc R 1
C C17 0.7992(2) 0.00995(19) 0.18981(12) 0.0376(4) Uani d . 1
H H17A 0.7369 -0.0759 0.1806 0.045 Uiso calc R 1
H H17B 0.8769 -0.0189 0.1598 0.045 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Fe1 C2 . . 91.56(6) y
C1 Fe1 C3 . . 89.79(6) y
C1 Fe1 C2 . 2_566 88.44(6) y
C1 Fe1 C3 . 2_566 90.21(6) y
C2 Fe1 C3 . . 87.60(6) y
C2 Fe1 C3 . 2_566 92.40(6) y
C3 Fe1 C3 . 2_566 180 ?
C3 Fe1 C1 2_566 2_566 89.79(6) ?
C3 Fe1 C1 2_566 . 90.21(6) ?
C1 Fe1 C1 2_566 . 180 ?
C3 Fe1 C2 2_566 . 92.40(6) ?
C1 Fe1 C2 2_566 . 88.44(6) ?
C3 Fe1 C2 2_566 2_566 87.60(6) ?
C1 Fe1 C2 2_566 2_566 91.56(6) ?
C2 Fe1 C2 . 2_566 180 ?
C4 Fe2 C5 . . 89.72(7) y
C4 Fe2 C6 . . 93.05(7) y
C4 Fe2 C7 . . 174.63(6) y
C4 Fe2 C8 . . 88.12(7) y
C4 Fe2 C9 . . 88.43(6) y
C5 Fe2 C6 . . 87.16(7) y
C5 Fe2 C7 . . 87.12(7) y
C5 Fe2 C8 . . 176.56(6) y
C5 Fe2 C9 . . 89.88(6) y
C6 Fe2 C7 . . 91.13(7) y
C6 Fe2 C8 . . 90.28(7) y
C6 Fe2 C9 . . 176.68(6) y
C7 Fe2 C8 . . 95.24(7) y
C7 Fe2 C9 . . 87.22(7) y
C8 Fe2 C9 . . 92.74(6) y
H1A O1 H1B . . 119.9 ?
H2A O2 H2B . . 119.9 ?
H3A O3 H3B . . 120.0 ?
H4A O4 H4B . . 120.0 ?
C10 N10 H10A . . 109.5 ?
C10 N10 H10B . . 109.5 ?
H10A N10 H10B . . 109.5 ?
C10 N10 H10C . . 109.5 ?
H10A N10 H10C . . 109.5 ?
H10B N10 H10C . . 109.5 ?
C11 N11 C12 . . 112.15(12) ?
C11 N11 H11A . . 109.2 ?
C12 N11 H11A . . 109.2 ?
C11 N11 H11B . . 109.2 ?
C12 N11 H11B . . 109.2 ?
H11A N11 H11B . . 107.9 ?
C13 N12 H12A . . 109.5 ?
C13 N12 H12B . . 109.5 ?
H12A N12 H12B . . 109.5 ?
C13 N12 H12C . . 109.5 ?
H12A N12 H12C . . 109.5 ?
H12B N12 H12C . . 109.5 ?
C14 N13 H13A . . 109.5 ?
C14 N13 H13B . . 109.5 ?
H13A N13 H13B . . 109.5 ?
C14 N13 H13C . . 109.5 ?
H13A N13 H13C . . 109.5 ?
H13B N13 H13C . . 109.5 ?
C15 N14 C16 . . 111.10(14) ?
C15 N14 H14A . . 109.4 ?
C16 N14 H14A . . 109.4 ?
C15 N14 H14B . . 109.4 ?
C16 N14 H14B . . 109.4 ?
H14A N14 H14B . . 108.0 ?
C17 N15 H15A . . 109.5 ?
C17 N15 H15B . . 109.5 ?
H15A N15 H15B . . 109.5 ?
C17 N15 H15C . . 109.5 ?
H15A N15 H15C . . 109.5 ?
H15B N15 H15C . . 109.5 ?
N1 C1 Fe1 . . 178.40(14) ?
N2 C2 Fe1 . . 177.13(14) ?
N3 C3 Fe1 . . 179.01(14) ?
N4 C4 Fe2 . . 176.08(14) ?
N5 C5 Fe2 . . 178.00(15) ?
N6 C6 Fe2 . . 176.67(15) ?
N7 C7 Fe2 . . 173.94(15) ?
N8 C8 Fe2 . . 175.50(16) ?
N9 C9 Fe2 . . 176.80(13) ?
N10 C10 C11 . . 110.01(13) ?
N10 C10 H10D . . 109.7 ?
C11 C10 H10D . . 109.7 ?
N10 C10 H10E . . 109.7 ?
C11 C10 H10E . . 109.7 ?
H10D C10 H10E . . 108.2 ?
N11 C11 C10 . . 109.95(13) ?
N11 C11 H11C . . 109.7 ?
C10 C11 H11C . . 109.7 ?
N11 C11 H11D . . 109.7 ?
C10 C11 H11D . . 109.7 ?
H11C C11 H11D . . 108.2 ?
N11 C12 C13 . . 112.00(13) ?
N11 C12 H12D . . 109.2 ?
C13 C12 H12D . . 109.2 ?
N11 C12 H12E . . 109.2 ?
C13 C12 H12E . . 109.2 ?
H12D C12 H12E . . 107.9 ?
N12 C13 C12 . . 112.93(14) ?
N12 C13 H13D . . 109.0 ?
C12 C13 H13D . . 109.0 ?
N12 C13 H13E . . 109.0 ?
C12 C13 H13E . . 109.0 ?
H13D C13 H13E . . 107.8 ?
N13 C14 C15 . . 114.05(15) ?
N13 C14 H14C . . 108.7 ?
C15 C14 H14C . . 108.7 ?
N13 C14 H14D . . 108.7 ?
C15 C14 H14D . . 108.7 ?
H14C C14 H14D . . 107.6 ?
N14 C15 C14 . . 113.54(16) ?
N14 C15 H15D . . 108.9 ?
C14 C15 H15D . . 108.9 ?
N14 C15 H15E . . 108.9 ?
C14 C15 H15E . . 108.9 ?
H15D C15 H15E . . 107.7 ?
N14 C16 C17 . . 114.01(14) ?
N14 C16 H16A . . 108.8 ?
C17 C16 H16A . . 108.7 ?
N14 C16 H16B . . 108.7 ?
C17 C16 H16B . . 108.8 ?
H16A C16 H16B . . 107.6 ?
N15 C17 C16 . . 113.61(15) ?
N15 C17 H17A . . 108.8 ?
C16 C17 H17A . . 108.8 ?
N15 C17 H17B . . 108.8 ?
C16 C17 H17B . . 108.8 ?
H17A C17 H17B . . 107.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C1 . 1.9085(15) y
Fe1 C2 . 1.9172(15) y
Fe1 C3 . 1.9081(16) y
Fe2 C4 . 1.9146(16) y
Fe2 C5 . 1.9009(16) y
Fe2 C6 . 1.9186(17) y
Fe2 C7 . 1.9144(17) y
Fe2 C8 . 1.9372(17) y
Fe2 C9 . 1.8895(16) y
Fe1 C3 2_566 1.9081(16) ?
Fe1 C1 2_566 1.9085(15) ?
Fe1 C2 2_566 1.9172(15) ?
O1 H1A . 0.8500 ?
O1 H1B . 0.8500 ?
O2 H2A . 0.8500 ?
O2 H2B . 0.8500 ?
O3 H3A . 0.8500 ?
O3 H3B . 0.8500 ?
O4 H4A . 0.8500 ?
O4 H4B . 0.8500 ?
N1 C1 . 1.158(2) ?
N2 C2 . 1.162(2) ?
N3 C3 . 1.159(2) ?
N4 C4 . 1.158(2) ?
N5 C5 . 1.160(2) ?
N6 C6 . 1.156(2) ?
N7 C7 . 1.158(2) ?
N8 C8 . 1.155(2) ?
N9 C9 . 1.165(2) ?
N10 C10 . 1.483(2) ?
N10 H10A . 0.8900 ?
N10 H10B . 0.8900 ?
N10 H10C . 0.8900 ?
N11 C11 . 1.4844(19) ?
N11 C12 . 1.487(2) ?
N11 H11A . 0.9000 ?
N11 H11B . 0.9000 ?
N12 C13 . 1.476(2) ?
N12 H12A . 0.8900 ?
N12 H12B . 0.8900 ?
N12 H12C . 0.8900 ?
N13 C14 . 1.486(2) ?
N13 H13A . 0.8900 ?
N13 H13B . 0.8900 ?
N13 H13C . 0.8900 ?
N14 C15 . 1.493(2) ?
N14 C16 . 1.494(2) ?
N14 H14A . 0.9000 ?
N14 H14B . 0.9000 ?
N15 C17 . 1.484(2) ?
N15 H15A . 0.8900 ?
N15 H15B . 0.8900 ?
N15 H15C . 0.8900 ?
C10 C11 . 1.512(2) ?
C10 H10D . 0.9700 ?
C10 H10E . 0.9700 ?
C11 H11C . 0.9700 ?
C11 H11D . 0.9700 ?
C12 C13 . 1.516(2) ?
C12 H12D . 0.9700 ?
C12 H12E . 0.9700 ?
C13 H13D . 0.9700 ?
C13 H13E . 0.9700 ?
C14 C15 . 1.505(3) ?
C14 H14C . 0.9700 ?
C14 H14D . 0.9700 ?
C15 H15D . 0.9700 ?
C15 H15E . 0.9700 ?
C16 C17 . 1.502(3) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
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
_geom_hbond_publ_flag
O1 H1a N2 1_655 0.85 2.17 3.0160(17) 175 y
O1 H1b N9 1_655 0.85 2.43 3.0781(16) 134 y
O2 H2a N6 1_545 0.85 2.41 3.128(2) 142 y
O2 H2b N7 2_565 0.85 2.20 3.022(2) 161 y
O3 H3a N7 1_555 0.85 2.29 3.071(2) 154 y
O3 H3b O4 1_555 0.85 1.97 2.809(2) 169 y
O4 H4a N8 2_665 0.85 2.16 2.991(2) 168 y
O4 H4b N6 1_545 0.85 1.93 2.764(2) 165 y
N10 H10a N2 1_655 0.89 2.03 2.867(2) 155 y
N10 H10b N9 2_676 0.89 2.11 2.984(2) 169 y
N10 H10c N4 1_555 0.89 2.03 2.905(2) 168 y
N11 H11a N9 1_555 0.90 2.01 2.823(2) 149 y
N11 H11b N3 2_666 0.90 1.93 2.780(2) 157 y
N12 H12a N5 1_545 0.89 1.95 2.793(2) 158 y
N12 H12b O3 1_555 0.89 1.84 2.7202(19) 170 y
N12 H12c N3 1_555 0.89 2.29 2.949(2) 131 y
N12 H12c N9 1_555 0.89 2.60 3.219(2) 128 y
N13 H13a N1 2_666 0.89 2.16 3.024(2) 163 y
N13 H13b N8 1_555 0.89 2.04 2.931(2) 175 y
N13 H13c N7 1_655 0.89 2.08 2.953(2) 167 y
N14 H14a N1 2_666 0.90 1.89 2.777(2) 169 y
N14 H14b O2 1_655 0.90 1.85 2.7357(18) 168 y
N15 H15a N4 1_545 0.89 2.05 2.849(2) 149 y
N15 H15b N5 1_645 0.89 2.09 2.789(2) 134 y
N15 H15c O1 1_545 0.89 1.99 2.848(2) 162 y
C16 H16a N6 2_665 0.97 2.55 3.393(3) 146 y
