#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:58:47 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233387 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/58/7235859.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_7235859
loop_
_publ_author_name
'Vo, Thao T.'
'Shreeve, Jean'ne M.'
_publ_section_title
;
 1,1-Diamino-2,2-dinitroethene (FOX-7) and
 1-amino-1-hydrazino-2,2-dinitroethene (HFOX) as amphotères: bases with
 strong acids
;
_journal_issue                   16
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              8756
_journal_paper_doi               10.1039/C4TA07098D
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C2 H5 Cl N4 O8'
_chemical_formula_weight         248.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-06-13 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                107.534(2)
_cell_angle_beta                 94.518(2)
_cell_angle_gamma                95.584(2)
_cell_formula_units_Z            12
_cell_length_a                   10.3533(11)
_cell_length_b                   13.0615(14)
_cell_length_c                   20.060(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2557.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1209
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41318
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.489
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         15578
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²+1.3989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                12724
_reflns_number_total             15578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta07098d2.cif
_cod_data_source_block           shrv199
_cod_database_code               7235859
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.85492(14) 0.09061(12) 0.07441(8) 0.0176(3) Uani 1 1 d . . .
C2A C 0.71686(14) 0.03544(12) 0.04730(7) 0.0169(3) Uani 1 1 d . . .
H2A H 0.6891 0.0492 0.0022 0.020 Uiso 1 1 calc R . .
N3A N 0.91504(14) 0.07402(14) 0.12932(8) 0.0276(3) Uani 1 1 d . . .
H3AA H 0.9958 0.1043 0.1450 0.033 Uiso 1 1 calc R . .
H3AB H 0.8747 0.0325 0.1506 0.033 Uiso 1 1 calc R . .
N4A N 0.90681(14) 0.15047(12) 0.03981(7) 0.0250(3) Uani 1 1 d . . .
H4AA H 0.9874 0.1829 0.0530 0.030 Uiso 1 1 calc R . .
H4AB H 0.8614 0.1586 0.0032 0.030 Uiso 1 1 calc R . .
N5A N 0.62176(13) 0.07711(11) 0.09991(7) 0.0206(3) Uani 1 1 d . . .
O6A O 0.66393(12) 0.15138(10) 0.15270(7) 0.0282(3) Uani 1 1 d . . .
O7A O 0.50942(12) 0.03417(13) 0.08373(7) 0.0359(3) Uani 1 1 d . . .
N8A N 0.71369(15) -0.08578(11) 0.03380(7) 0.0245(3) Uani 1 1 d . . .
O9A O 0.7482(3) -0.13409(15) -0.02081(11) 0.0911(8) Uani 1 1 d . . .
O10A O 0.68184(19) -0.12407(11) 0.07785(8) 0.0490(4) Uani 1 1 d . . .
C1B C 0.16720(14) 0.43574(11) 0.41134(7) 0.0159(3) Uani 1 1 d . . .
C2B C 0.05941(15) 0.34575(12) 0.37148(8) 0.0185(3) Uani 1 1 d . . .
H2B H 0.0067 0.3713 0.3371 0.022 Uiso 1 1 calc R . .
N3B N 0.18047(14) 0.51798(11) 0.38820(7) 0.0230(3) Uani 1 1 d . . .
H3BA H 0.2416 0.5726 0.4089 0.028 Uiso 1 1 calc R . .
H3BB H 0.1284 0.5193 0.3517 0.028 Uiso 1 1 calc R . .
N4B N 0.24094(15) 0.42814(11) 0.46526(8) 0.0256(3) Uani 1 1 d . . .
H4BA H 0.3034 0.4807 0.4877 0.031 Uiso 1 1 calc R . .
H4BB H 0.2281 0.3704 0.4790 0.031 Uiso 1 1 calc R . .
N5B N -0.03046(13) 0.31560(11) 0.42053(7) 0.0218(3) Uani 1 1 d . . .
O6B O -0.07643(14) 0.39082(12) 0.45816(7) 0.0363(3) Uani 1 1 d . . .
O7B O -0.05179(16) 0.22147(11) 0.41662(7) 0.0380(3) Uani 1 1 d . . .
N8B N 0.11180(19) 0.24368(13) 0.33165(10) 0.0392(4) Uani 1 1 d . . .
O9B O 0.0508(3) 0.19409(14) 0.27515(9) 0.0741(7) Uani 1 1 d . . .
O10B O 0.20484(19) 0.21698(15) 0.36181(14) 0.0831(9) Uani 1 1 d . . .
C1C C 0.42254(14) 0.69466(12) 0.16174(7) 0.0171(3) Uani 1 1 d . . .
C2C C 0.41989(16) 0.72187(12) 0.24046(8) 0.0193(3) Uani 1 1 d . . .
H2C H 0.4391 0.8021 0.2625 0.023 Uiso 1 1 calc R . .
N3C N 0.45971(14) 0.77445(11) 0.13881(7) 0.0220(3) Uani 1 1 d . . .
H3CA H 0.4618 0.7632 0.0934 0.026 Uiso 1 1 calc R . .
H3CB H 0.4828 0.8398 0.1687 0.026 Uiso 1 1 calc R . .
N4C N 0.38662(16) 0.59517(11) 0.12120(7) 0.0281(3) Uani 1 1 d . . .
H4CA H 0.3867 0.5790 0.0753 0.034 Uiso 1 1 calc R . .
H4CB H 0.3623 0.5443 0.1398 0.034 Uiso 1 1 calc R . .
N5C N 0.51629(15) 0.66811(13) 0.27483(8) 0.0285(3) Uani 1 1 d . . .
O6C O 0.55652(16) 0.71620(14) 0.33577(7) 0.0465(4) Uani 1 1 d . . .
O7C O 0.54173(17) 0.57980(13) 0.23976(9) 0.0468(4) Uani 1 1 d . . .
N8C N 0.28448(16) 0.68428(12) 0.25549(8) 0.0283(3) Uani 1 1 d . . .
O9C O 0.19526(16) 0.70578(17) 0.22136(12) 0.0598(5) Uani 1 1 d . . .
O10C O 0.27626(16) 0.63819(13) 0.29910(7) 0.0442(4) Uani 1 1 d . . .
C1D C 0.24936(15) 0.01143(12) 0.50900(8) 0.0194(3) Uani 1 1 d . A .
C2D C 0.2526(2) 0.02307(10) 0.43612(9) 0.0279(4) Uani 1 1 d D . .
H2D H 0.266(2) 0.0997(3) 0.4356(6) 0.033 Uiso 1 1 d D . .
N3D N 0.2796(2) 0.10051(12) 0.56098(8) 0.0376(4) Uani 1 1 d . . .
H3DA H 0.2799 0.0993 0.6046 0.045 Uiso 1 1 calc R A .
H3DB H 0.2997 0.1621 0.5526 0.045 Uiso 1 1 calc R . .
N4D N 0.21873(18) -0.08213(12) 0.51642(8) 0.0313(4) Uani 1 1 d . . .
H4DA H 0.2174 -0.0885 0.5588 0.038 Uiso 1 1 calc R A .
H4DB H 0.1991 -0.1397 0.4791 0.038 Uiso 1 1 calc R . .
N5D N 0.3348(3) -0.0411(2) 0.39020(14) 0.0275(6) Uani 0.555(3) 1 d P A 1
O6D O 0.3308(4) -0.1356(2) 0.38504(18) 0.0645(11) Uani 0.555(3) 1 d P A 1
O7D O 0.4070(6) -0.0099(7) 0.3587(3) 0.081(2) Uani 0.555(3) 1 d P A 1
N5D' N 0.3939(5) -0.0167(3) 0.4142(2) 0.0365(10) Uani 0.445(3) 1 d P A 2
O6D' O 0.4674(4) -0.0375(4) 0.4555(3) 0.0608(12) Uani 0.445(3) 1 d P . 2
O7D' O 0.4097(7) 0.0017(6) 0.3571(3) 0.0458(16) Uani 0.445(3) 1 d P A 2
N8D N 0.1535(4) -0.0392(3) 0.3865(2) 0.0306(7) Uani 0.423(3) 1 d PDU A 3
O9D O 0.1671(4) -0.1215(3) 0.34242(19) 0.0420(8) Uani 0.423(3) 1 d PDU A 3
O10D O 0.0558(6) 0.0029(5) 0.3974(3) 0.0654(12) Uani 0.423(3) 1 d PDU A 3
N8D' N 0.1071(4) -0.0173(3) 0.39353(16) 0.0308(6) Uani 0.577(3) 1 d PDU A 4
O9D' O 0.1004(3) -0.0675(3) 0.33140(16) 0.0512(7) Uani 0.577(3) 1 d PDU A 4
O10' O 0.0179(3) 0.0048(2) 0.42799(16) 0.0414(6) Uani 0.577(3) 1 d PDU A 4
C1E C 0.89052(14) 0.64051(12) 0.16885(8) 0.0173(3) Uani 1 1 d . . .
C2E C 0.88004(15) 0.60020(12) 0.08906(8) 0.0186(3) Uani 1 1 d . . .
H2E H 0.8892 0.5212 0.0731 0.022 Uiso 1 1 calc R . .
N3E N 0.86402(15) 0.56668(11) 0.19877(7) 0.0242(3) Uani 1 1 d . . .
H3EA H 0.8662 0.5849 0.2448 0.029 Uiso 1 1 calc R . .
H3EB H 0.8439 0.4985 0.1730 0.029 Uiso 1 1 calc R . .
N4E N 0.92129(15) 0.74339(11) 0.20288(7) 0.0232(3) Uani 1 1 d . . .
H4EA H 0.9251 0.7665 0.2491 0.028 Uiso 1 1 calc R . .
H4EB H 0.9382 0.7896 0.1796 0.028 Uiso 1 1 calc R . .
N5E N 0.98231(14) 0.66037(12) 0.06033(7) 0.0229(3) Uani 1 1 d . . .
O6E O 0.95948(14) 0.74784(10) 0.05569(7) 0.0332(3) Uani 1 1 d . . .
O7E O 1.07864(14) 0.61703(14) 0.04466(8) 0.0412(4) Uani 1 1 d . . .
N8E N 0.74886(14) 0.61747(11) 0.05770(7) 0.0229(3) Uani 1 1 d . . .
O9E O 0.73415(14) 0.59640(12) -0.00593(7) 0.0356(3) Uani 1 1 d . . .
O10E O 0.66896(13) 0.64764(12) 0.09848(7) 0.0344(3) Uani 1 1 d . . .
C1F C 0.47507(14) 0.25338(12) 0.25113(8) 0.0161(3) Uani 1 1 d . . .
C2F C 0.57092(14) 0.35609(11) 0.27155(7) 0.0164(3) Uani 1 1 d . . .
H2F H 0.5640 0.3888 0.2325 0.020 Uiso 1 1 calc R . .
N3F N 0.38999(14) 0.24060(12) 0.19671(8) 0.0245(3) Uani 1 1 d . . .
H3FA H 0.3307 0.1832 0.1822 0.029 Uiso 1 1 calc R . .
H3FB H 0.3920 0.2894 0.1745 0.029 Uiso 1 1 calc R . .
N4F N 0.47878(14) 0.18535(11) 0.28670(7) 0.0218(3) Uani 1 1 d . . .
H4FA H 0.4217 0.1265 0.2745 0.026 Uiso 1 1 calc R . .
H4FB H 0.5383 0.1980 0.3230 0.026 Uiso 1 1 calc R . .
N5F N 0.53950(15) 0.43823(11) 0.33848(7) 0.0235(3) Uani 1 1 d . . .
O6F O 0.63027(15) 0.49803(11) 0.37698(7) 0.0370(3) Uani 1 1 d . . .
O7F O 0.42356(14) 0.43932(13) 0.34417(8) 0.0395(4) Uani 1 1 d . . .
N8F N 0.71083(13) 0.33802(11) 0.28484(7) 0.0213(3) Uani 1 1 d . . .
O9F O 0.78965(13) 0.37544(11) 0.25376(7) 0.0323(3) Uani 1 1 d . . .
O10F O 0.73503(13) 0.29009(13) 0.32673(8) 0.0394(3) Uani 1 1 d . . .
Cl1A Cl 0.54019(4) 0.28434(3) 0.487765(18) 0.01848(7) Uani 1 1 d . . .
O1A O 0.54898(14) 0.38511(11) 0.47253(8) 0.0384(3) Uani 1 1 d . . .
O2A O 0.57679(19) 0.20173(14) 0.42969(7) 0.0518(5) Uani 1 1 d . . .
O3A O 0.62676(13) 0.29452(11) 0.54962(7) 0.0308(3) Uani 1 1 d . . .
O4A O 0.40791(13) 0.25525(12) 0.49805(8) 0.0377(3) Uani 1 1 d . . .
Cl1B Cl 0.93318(4) 0.69321(3) 0.391029(19) 0.02145(8) Uani 1 1 d . . .
O1B O 0.91867(14) 0.57977(11) 0.35101(8) 0.0389(4) Uani 1 1 d . . .
O2B O 0.86307(14) 0.71142(12) 0.45173(7) 0.0329(3) Uani 1 1 d . . .
O3B O 1.06885(13) 0.73089(11) 0.41202(8) 0.0341(3) Uani 1 1 d . . .
O4B O 0.88043(15) 0.75042(14) 0.34578(7) 0.0401(3) Uani 1 1 d . . .
Cl1C Cl 0.71555(4) -0.03092(3) 0.266667(18) 0.01829(7) Uani 1 1 d . . .
O1C O 0.69646(15) -0.13154(11) 0.28248(8) 0.0347(3) Uani 1 1 d . . .
O2C O 0.73864(17) 0.05768(12) 0.33092(7) 0.0441(4) Uani 1 1 d . . .
O3C O 0.59906(13) -0.01990(10) 0.22662(7) 0.0289(3) Uani 1 1 d . . .
O4C O 0.82420(14) -0.03205(13) 0.22670(9) 0.0411(3) Uani 1 1 d . . .
Cl1D Cl 0.20750(3) -0.04345(3) 0.157618(18) 0.01832(7) Uani 1 1 d . . .
O1D O 0.19580(13) 0.05742(11) 0.14279(8) 0.0352(3) Uani 1 1 d . . .
O2D O 0.08650(13) -0.07956(11) 0.17741(8) 0.0323(3) Uani 1 1 d . . .
O3D O 0.31191(13) -0.02611(10) 0.21323(7) 0.0301(3) Uani 1 1 d . . .
O4D O 0.23868(13) -0.12147(12) 0.09520(7) 0.0344(3) Uani 1 1 d . . .
Cl1E Cl 0.13172(3) 0.38805(3) 0.167080(18) 0.01787(7) Uani 1 1 d . . .
O1E O 0.06071(14) 0.42639(13) 0.11705(7) 0.0361(3) Uani 1 1 d . . .
O2E O 0.26803(12) 0.43256(10) 0.17704(7) 0.0267(3) Uani 1 1 d . . .
O3E O 0.07856(14) 0.41918(11) 0.23287(7) 0.0320(3) Uani 1 1 d . . .
O4E O 0.12385(12) 0.27160(10) 0.14036(7) 0.0291(3) Uani 1 1 d . . .
Cl1F Cl 0.61728(4) 0.34081(3) 0.062519(17) 0.01945(7) Uani 1 1 d . . .
O1F O 0.58877(16) 0.22974(11) 0.01854(8) 0.0389(4) Uani 1 1 d . . .
O2F O 0.53766(14) 0.36277(12) 0.11882(7) 0.0353(3) Uani 1 1 d . . .
O3F O 0.5928(2) 0.41018(13) 0.02106(8) 0.0521(5) Uani 1 1 d . . .
O4F O 0.75250(15) 0.36240(14) 0.09011(8) 0.0471(4) Uani 1 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_3
N4A C1A N3A 124.15(14) .
N4A C1A C2A 116.72(13) .
N3A C1A C2A 119.12(14) .
C1A C2A N5A 111.49(11) .
C1A C2A N8A 109.31(13) .
N5A C2A N8A 108.60(12) .
C1A C2A H2A 109.1 .
N5A C2A H2A 109.1 .
N8A C2A H2A 109.1 .
C1A N3A H3AA 120.0 .
C1A N3A H3AB 120.0 .
H3AA N3A H3AB 120.0 .
C1A N4A H4AA 120.0 .
C1A N4A H4AB 120.0 .
H4AA N4A H4AB 120.0 .
O7A N5A O6A 126.55(15) .
O7A N5A C2A 116.01(12) .
O6A N5A C2A 117.41(12) .
O9A N8A O10A 125.52(18) .
O9A N8A C2A 115.13(16) .
O10A N8A C2A 119.31(14) .
N3B C1B N4B 123.36(13) .
N3B C1B C2B 115.69(13) .
N4B C1B C2B 120.95(14) .
N8B C2B N5B 106.93(13) .
N8B C2B C1B 112.53(13) .
N5B C2B C1B 111.60(11) .
N8B C2B H2B 108.6 .
N5B C2B H2B 108.6 .
C1B C2B H2B 108.6 .
C1B N3B H3BA 120.0 .
C1B N3B H3BB 120.0 .
H3BA N3B H3BB 120.0 .
C1B N4B H4BA 120.0 .
C1B N4B H4BB 120.0 .
H4BA N4B H4BB 120.0 .
O7B N5B O6B 127.38(16) .
O7B N5B C2B 118.06(14) .
O6B N5B C2B 114.51(14) .
O9B N8B O10B 127.8(2) .
O9B N8B C2B 115.1(2) .
O10B N8B C2B 116.92(16) .
N3C C1C N4C 124.07(14) .
N3C C1C C2C 116.37(13) .
N4C C1C C2C 119.56(14) .
N5C C2C C1C 113.52(13) .
N5C C2C N8C 107.10(13) .
C1C C2C N8C 109.34(12) .
N5C C2C H2C 108.9 .
C1C C2C H2C 108.9 .
N8C C2C H2C 108.9 .
C1C N3C H3CA 120.0 .
C1C N3C H3CB 120.0 .
H3CA N3C H3CB 120.0 .
C1C N4C H4CA 120.0 .
C1C N4C H4CB 120.0 .
H4CA N4C H4CB 120.0 .
O6C N5C O7C 126.85(18) .
O6C N5C C2C 115.70(16) .
O7C N5C C2C 117.38(14) .
O10C N8C O9C 127.06(18) .
O10C N8C C2C 118.46(16) .
O9C N8C C2C 114.48(17) .
N4D C1D N3D 124.17(16) .
N4D C1D C2D 120.35(13) .
N3D C1D C2D 115.49(14) .
N8D C2D N5D 83.5(2) .
N8D C2D C1D 115.1(2) .
N5D C2D C1D 117.58(18) .
N8D C2D N8D' 20.42(19) .
N5D C2D N8D' 103.5(2) .
C1D C2D N8D' 108.37(17) .
N8D C2D N5D' 109.7(3) .
N5D C2D N5D' 26.21(16) .
C1D C2D N5D' 102.8(2) .
N8D' C2D N5D' 129.7(2) .
N8D C2D H2D 112.6(11) .
N5D C2D H2D 110.1(10) .
C1D C2D H2D 114.3(7) .
N8D' C2D H2D 101.0(12) .
N5D' C2D H2D 100.8(12) .
C1D N3D H3DA 120.0 .
C1D N3D H3DB 120.0 .
H3DA N3D H3DB 120.0 .
C1D N4D H4DA 120.0 .
C1D N4D H4DB 120.0 .
H4DA N4D H4DB 120.0 .
O7D N5D O6D 115.8(5) .
O7D N5D C2D 125.6(5) .
O6D N5D C2D 118.6(3) .
O6D' N5D' O7D' 131.9(6) .
O6D' N5D' C2D 120.4(4) .
O7D' N5D' C2D 106.3(5) .
N5D' O6D' O6D' 131.7(5) 2_656
O9D N8D O10D 128.5(5) .
O9D N8D C2D 123.6(4) .
O10D N8D C2D 107.8(4) .
O10' N8D' O9D' 127.3(4) .
O10' N8D' C2D 115.7(3) .
O9D' N8D' C2D 117.0(3) .
N3E C1E N4E 124.18(14) .
N3E C1E C2E 115.42(13) .
N4E C1E C2E 120.39(14) .
N5E C2E N8E 106.20(13) .
N5E C2E C1E 112.38(12) .
N8E C2E C1E 110.34(12) .
N5E C2E H2E 109.3 .
N8E C2E H2E 109.3 .
C1E C2E H2E 109.3 .
C1E N3E H3EA 120.0 .
C1E N3E H3EB 120.0 .
H3EA N3E H3EB 120.0 .
C1E N4E H4EA 120.0 .
C1E N4E H4EB 120.0 .
H4EA N4E H4EB 120.0 .
O7E N5E O6E 126.81(16) .
O7E N5E C2E 116.73(15) .
O6E N5E C2E 116.47(14) .
O9E N8E O10E 127.28(16) .
O9E N8E C2E 115.88(14) .
O10E N8E C2E 116.80(13) .
N4F C1F N3F 123.83(14) .
N4F C1F C2F 121.11(13) .
N3F C1F C2F 115.06(14) .
N8F C2F C1F 113.70(12) .
N8F C2F N5F 106.75(11) .
C1F C2F N5F 111.19(12) .
N8F C2F H2F 108.4 .
C1F C2F H2F 108.4 .
N5F C2F H2F 108.4 .
C1F N3F H3FA 120.0 .
C1F N3F H3FB 120.0 .
H3FA N3F H3FB 120.0 .
C1F N4F H4FA 120.0 .
C1F N4F H4FB 120.0 .
H4FA N4F H4FB 120.0 .
O6F N5F O7F 127.87(15) .
O6F N5F C2F 117.38(14) .
O7F N5F C2F 114.59(13) .
O10F N8F O9F 126.11(16) .
O10F N8F C2F 117.24(14) .
O9F N8F C2F 116.62(14) .
O4A Cl1A O2A 109.24(11) .
O4A Cl1A O1A 108.74(9) .
O2A Cl1A O1A 109.56(11) .
O4A Cl1A O3A 110.41(9) .
O2A Cl1A O3A 108.84(9) .
O1A Cl1A O3A 110.03(8) .
O3B Cl1B O2B 110.21(8) .
O3B Cl1B O1B 108.90(8) .
O2B Cl1B O1B 111.28(9) .
O3B Cl1B O4B 109.79(10) .
O2B Cl1B O4B 108.94(9) .
O1B Cl1B O4B 107.69(9) .
O4C Cl1C O2C 110.60(10) .
O4C Cl1C O3C 110.05(9) .
O2C Cl1C O3C 108.74(9) .
O4C Cl1C O1C 108.97(9) .
O2C Cl1C O1C 109.58(9) .
O3C Cl1C O1C 108.88(8) .
O2D Cl1D O4D 110.59(8) .
O2D Cl1D O3D 110.96(9) .
O4D Cl1D O3D 108.94(8) .
O2D Cl1D O1D 108.61(9) .
O4D Cl1D O1D 108.49(10) .
O3D Cl1D O1D 109.21(8) .
O3E Cl1E O1E 110.07(9) .
O3E Cl1E O4E 109.92(9) .
O1E Cl1E O4E 109.32(8) .
O3E Cl1E O2E 109.62(8) .
O1E Cl1E O2E 109.86(9) .
O4E Cl1E O2E 108.02(8) .
O2F Cl1F O3F 108.84(10) .
O2F Cl1F O4F 109.94(9) .
O3F Cl1F O4F 108.63(12) .
O2F Cl1F O1F 111.06(9) .
O3F Cl1F O1F 109.16(9) .
O4F Cl1F O1F 109.18(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A N4A 1.298(2) .
C1A N3A 1.308(2) .
C1A C2A 1.516(2) .
C2A N5A 1.517(2) .
C2A N8A 1.520(2) .
C2A H2A 1.0000 .
N3A H3AA 0.8800 .
N3A H3AB 0.8800 .
N4A H4AA 0.8800 .
N4A H4AB 0.8800 .
N5A O7A 1.2151(17) .
N5A O6A 1.2161(17) .
N8A O9A 1.189(2) .
N8A O10A 1.192(2) .
C1B N3B 1.292(2) .
C1B N4B 1.309(2) .
C1B C2B 1.5179(19) .
C2B N8B 1.509(2) .
C2B N5B 1.515(2) .
C2B H2B 1.0000 .
N3B H3BA 0.8800 .
N3B H3BB 0.8800 .
N4B H4BA 0.8800 .
N4B H4BB 0.8800 .
N5B O7B 1.2054(19) .
N5B O6B 1.209(2) .
N8B O9B 1.212(2) .
N8B O10B 1.231(3) .
C1C N3C 1.298(2) .
C1C N4C 1.3077(19) .
C1C C2C 1.514(2) .
C2C N5C 1.511(2) .
C2C N8C 1.523(2) .
C2C H2C 1.0000 .
N3C H3CA 0.8800 .
N3C H3CB 0.8800 .
N4C H4CA 0.8800 .
N4C H4CB 0.8800 .
N5C O6C 1.2119(19) .
N5C O7C 1.222(2) .
N8C O10C 1.206(2) .
N8C O9C 1.211(2) .
C1D N4D 1.288(2) .
C1D N3D 1.2983(19) .
C1D C2D 1.517(2) .
C2D N8D 1.376(4) .
C2D N5D 1.440(3) .
C2D N8D' 1.627(4) .
C2D N5D' 1.648(5) .
C2D H2D 0.9999(11) .
N3D H3DA 0.8800 .
N3D H3DB 0.8800 .
N4D H4DA 0.8800 .
N4D H4DB 0.8800 .
N5D O7D 1.137(7) .
N5D O6D 1.204(4) .
N5D' O6D' 1.190(7) .
N5D' O7D' 1.259(8) .
O6D' O6D' 1.797(10) 2_656
N8D O9D 1.198(5) .
N8D O10D 1.201(7) .
N8D' O10' 1.203(5) .
N8D' O9D' 1.214(4) .
C1E N3E 1.299(2) .
C1E N4E 1.3049(19) .
C1E C2E 1.518(2) .
C2E N5E 1.509(2) .
C2E N8E 1.517(2) .
C2E H2E 1.0000 .
N3E H3EA 0.8800 .
N3E H3EB 0.8800 .
N4E H4EA 0.8800 .
N4E H4EB 0.8800 .
N5E O7E 1.211(2) .
N5E O6E 1.218(2) .
N8E O9E 1.2156(18) .
N8E O10E 1.218(2) .
C1F N4F 1.298(2) .
C1F N3F 1.3060(19) .
C1F C2F 1.5159(19) .
C2F N8F 1.506(2) .
C2F N5F 1.5259(19) .
C2F H2F 1.0000 .
N3F H3FA 0.8800 .
N3F H3FB 0.8800 .
N4F H4FA 0.8800 .
N4F H4FB 0.8800 .
N5F O6F 1.2120(19) .
N5F O7F 1.216(2) .
N8F O10F 1.215(2) .
N8F O9F 1.2163(19) .
Cl1A O4A 1.4329(14) .
Cl1A O2A 1.4341(15) .
Cl1A O1A 1.4344(14) .
Cl1A O3A 1.4363(13) .
Cl1B O3B 1.4283(13) .
Cl1B O2B 1.4368(14) .
Cl1B O1B 1.4434(14) .
Cl1B O4B 1.4459(15) .
Cl1C O4C 1.4305(14) .
Cl1C O2C 1.4341(14) .
Cl1C O3C 1.4392(13) .
Cl1C O1C 1.4414(14) .
Cl1D O2D 1.4232(13) .
Cl1D O4D 1.4386(13) .
Cl1D O3D 1.4403(12) .
Cl1D O1D 1.4493(14) .
Cl1E O3E 1.4299(13) .
Cl1E O1E 1.4341(14) .
Cl1E O4E 1.4441(12) .
Cl1E O2E 1.4476(12) .
Cl1F O2F 1.4264(14) .
Cl1F O3F 1.4292(16) .
Cl1F O4F 1.4328(15) .
Cl1F O1F 1.4403(13) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3A H3AA O1D 0.88 2.22 2.933(2) 138.5 1_655
N3A H3AB O4C 0.88 2.03 2.879(2) 161.1 .
N4A H4AA O4E 0.88 2.12 2.8797(17) 144.7 1_655
N4A H4AB O4D 0.88 2.05 2.8940(19) 160.1 2_655
N3B H3BA O3A 0.88 2.01 2.8902(18) 174.3 2_666
N3B H3BB O3E 0.88 2.34 3.0467(19) 137.9 .
N4B H4BA O1A 0.88 2.12 2.9905(19) 171.0 2_666
N4B H4BB O2B 0.88 2.21 2.998(2) 149.5 2_666
N3C H3CA O1F 0.88 2.30 3.140(2) 160.4 2_665
N3C H3CB O3C 0.88 2.06 2.8972(17) 159.8 1_565
N4C H4CA O3F 0.88 2.01 2.859(2) 162.7 2_665
N4C H4CB O2E 0.88 2.03 2.9010(19) 168.1 .
N3D H3DA O1C 0.88 2.16 3.029(2) 167.4 2_656
N3D H3DB O4A 0.88 2.16 2.953(2) 149.9 .
N4D H4DA O2C 0.88 2.13 2.974(2) 160.8 2_656
N4D H4DB O3B 0.88 2.09 2.9029(18) 152.4 1_445
N3E H3EA O1B 0.88 2.18 3.012(2) 157.8 .
N3E H3EB O4F 0.88 2.11 2.950(2) 158.9 .
N4E H4EA O4B 0.88 2.10 2.906(2) 152.8 .
N4E H4EB O2D 0.88 2.20 2.9351(19) 141.3 1_665
N3F H3FA O1D 0.88 1.97 2.8458(18) 175.5 .
N3F H3FB O2F 0.88 2.25 2.954(2) 136.7 .
N4F H4FA O3D 0.88 2.15 3.0006(17) 161.1 .
N4F H4FB O2A 0.88 2.13 2.904(2) 146.2 .
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_4
N4A C1A C2A N5A -115.26(16) .
N3A C1A C2A N5A 66.08(19) .
N4A C1A C2A N8A 124.66(15) .
N3A C1A C2A N8A -54.00(19) .
C1A C2A N5A O7A -177.15(15) .
N8A C2A N5A O7A -56.65(18) .
C1A C2A N5A O6A 4.8(2) .
N8A C2A N5A O6A 125.30(15) .
C1A C2A N8A O9A -81.6(2) .
N5A C2A N8A O9A 156.6(2) .
C1A C2A N8A O10A 96.22(19) .
N5A C2A N8A O10A -25.6(2) .
N3B C1B C2B N8B 111.74(17) .
N4B C1B C2B N8B -67.9(2) .
N3B C1B C2B N5B -128.04(15) .
N4B C1B C2B N5B 52.3(2) .
N8B C2B N5B O7B -5.0(2) .
C1B C2B N5B O7B -128.47(15) .
N8B C2B N5B O6B 177.37(14) .
C1B C2B N5B O6B 53.91(19) .
N5B C2B N8B O9B 93.8(2) .
C1B C2B N8B O9B -143.34(18) .
N5B C2B N8B O10B -81.6(2) .
C1B C2B N8B O10B 41.3(3) .
N3C C1C C2C N5C -115.37(16) .
N4C C1C C2C N5C 65.54(19) .
N3C C1C C2C N8C 125.11(15) .
N4C C1C C2C N8C -54.0(2) .
C1C C2C N5C O6C 151.60(15) .
N8C C2C N5C O6C -87.62(17) .
C1C C2C N5C O7C -31.1(2) .
N8C C2C N5C O7C 89.69(18) .
N5C C2C N8C O10C 12.55(19) .
C1C C2C N8C O10C 135.95(16) .
N5C C2C N8C O9C -167.96(16) .
C1C C2C N8C O9C -44.6(2) .
N4D C1D C2D N8D 40.0(3) .
N3D C1D C2D N8D -140.3(3) .
N4D C1D C2D N5D -56.0(3) .
N3D C1D C2D N5D 123.7(2) .
N4D C1D C2D N8D' 60.7(2) .
N3D C1D C2D N8D' -119.5(2) .
N4D C1D C2D N5D' -79.2(2) .
N3D C1D C2D N5D' 100.5(2) .
N8D C2D N5D O7D 113.2(5) .
C1D C2D N5D O7D -131.8(5) .
N8D' C2D N5D O7D 108.8(5) .
N5D' C2D N5D O7D -71.4(7) .
N8D C2D N5D O6D -68.7(4) .
C1D C2D N5D O6D 46.4(4) .
N8D' C2D N5D O6D -73.0(4) .
N5D' C2D N5D O6D 106.7(6) .
N8D C2D N5D' O6D' -128.3(5) .
N5D C2D N5D' O6D' -133.2(7) .
C1D C2D N5D' O6D' -5.4(5) .
N8D' C2D N5D' O6D' -132.9(4) .
N8D C2D N5D' O7D' 63.9(5) .
N5D C2D N5D' O7D' 59.0(5) .
C1D C2D N5D' O7D' -173.2(4) .
N8D' C2D N5D' O7D' 59.3(5) .
O7D' N5D' O6D' O6D' 112.5(8) 2_656
C2D N5D' O6D' O6D' -51.7(8) 2_656
N5D C2D N8D O9D 15.1(5) .
C1D C2D N8D O9D -102.4(5) .
N8D' C2D N8D O9D -177.2(11) .
N5D' C2D N8D O9D 13.0(5) .
N5D C2D N8D O10D -166.5(5) .
C1D C2D N8D O10D 76.0(5) .
N8D' C2D N8D O10D 1.2(6) .
N5D' C2D N8D O10D -168.6(4) .
N8D C2D N8D' O10' 150.0(9) .
N5D C2D N8D' O10' 162.5(3) .
C1D C2D N8D' O10' 37.0(4) .
N5D' C2D N8D' O10' 162.4(3) .
N8D C2D N8D' O9D' -28.8(6) .
N5D C2D N8D' O9D' -16.2(4) .
C1D C2D N8D' O9D' -141.8(3) .
N5D' C2D N8D' O9D' -16.4(5) .
N3E C1E C2E N5E -144.02(15) .
N4E C1E C2E N5E 37.5(2) .
N3E C1E C2E N8E 97.66(16) .
N4E C1E C2E N8E -80.77(18) .
N8E C2E N5E O7E -140.80(14) .
C1E C2E N5E O7E 98.47(17) .
N8E C2E N5E O6E 39.57(17) .
C1E C2E N5E O6E -81.16(17) .
N5E C2E N8E O9E 52.01(17) .
C1E C2E N8E O9E 174.06(14) .
N5E C2E N8E O10E -130.07(15) .
C1E C2E N8E O10E -8.03(19) .
N4F C1F C2F N8F 47.91(19) .
N3F C1F C2F N8F -132.88(14) .
N4F C1F C2F N5F -72.60(18) .
N3F C1F C2F N5F 106.60(16) .
N8F C2F N5F O6F 23.76(19) .
C1F C2F N5F O6F 148.29(15) .
N8F C2F N5F O7F -160.45(15) .
C1F C2F N5F O7F -35.9(2) .
C1F C2F N8F O10F -53.38(18) .
N5F C2F N8F O10F 69.59(17) .
C1F C2F N8F O9F 128.44(14) .
N5F C2F N8F O9F -108.59(15) .
