#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:02:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180023 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/17/7031787.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_7031787
loop_
_publ_author_name
'Du, Yu'
'Yu, Jihong'
'Hong, Xueming'
'Li, Xuejin'
'Tian, Xiaoqing'
_publ_section_title
;
 Charge transfer from cobaltammine complex cations to metal fluoride
 anions in molecular solids with novel photoelectronic effects (metal:
 zirconium, titanium).
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14039
_journal_page_last               14044
_journal_paper_doi               10.1039/c4dt01543f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C6 H24 Co F11 N6 Ti2'
_chemical_formula_weight         544.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                93.98(3)
_cell_angle_beta                 96.26(3)
_cell_angle_gamma                113.76(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9858(16)
_cell_length_b                   8.3733(17)
_cell_length_c                   14.325(3)
_cell_measurement_temperature    293(2)
_cell_volume                     864.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8037
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    1.966
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0634
_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)+(0.0843P)²+1.3247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1889
_reflns_number_gt                2400
_reflns_number_total             3917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01543f3.cif
_cod_data_source_block           c
_cod_depositor_comments
'Adding full bibliography for 7031787--7031788.cif.'
_cod_original_cell_volume        864.7(3)
_cod_database_code               7031787
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
Ti1 Ti 0.24488(15) 0.19396(15) 0.02585(8) 0.0440(3) Uani 1 1 d . . .
Ti2 Ti 0.46269(14) 1.28879(15) 0.41929(8) 0.0434(3) Uani 1 1 d . . .
Co1 Co 1.06049(10) 1.60690(10) 0.25291(5) 0.0365(3) Uani 1 1 d . . .
F1 F 0.3338(8) 0.0337(8) 0.0065(4) 0.0970(17) Uani 1 1 d . . .
F2 F 0.2210(8) 0.1632(7) 0.1484(3) 0.0879(15) Uani 1 1 d . . .
F3 F 0.1209(7) 0.3429(6) 0.0304(4) 0.0831(14) Uani 1 1 d . . .
F4 F 0.0000 0.0000 0.0000 0.088(2) Uani 1 2 d S . .
F5 F 0.2228(6) 0.2150(6) -0.1032(3) 0.0711(12) Uani 1 1 d . . .
F6 F 0.4660(7) 0.3707(7) 0.0572(4) 0.1035(19) Uani 1 1 d . . .
F7 F 0.7127(5) 1.3501(7) 0.4545(3) 0.0852(15) Uani 1 1 d . . .
F8 F 0.4144(6) 1.1747(7) 0.5214(3) 0.0868(16) Uani 1 1 d . . .
F9 F 0.4307(7) 1.0960(6) 0.3420(3) 0.0761(13) Uani 1 1 d . . .
F10 F 0.2232(6) 1.2577(6) 0.3898(3) 0.0719(12) Uani 1 1 d . . .
F11 F 0.5293(6) 1.4346(5) 0.3260(3) 0.0686(12) Uani 1 1 d . . .
F12 F 0.5000 1.5000 0.5000 0.118(3) Uani 1 2 d S . .
C1 C 0.8690(10) 1.2357(9) 0.2378(7) 0.070(2) Uani 1 1 d . . .
H1A H 0.8600 1.1191 0.2177 0.080 Uiso 1 1 calc . A 1
H1B H 0.8264 1.2361 0.2987 0.080 Uiso 1 1 calc . B 1
C2 C 0.7620(10) 1.2930(10) 0.1658(6) 0.066(2) Uani 1 1 d . M .
H2A H 0.6304 1.2225 0.1627 0.080 Uiso 1 1 calc . C 1
H2B H 0.7960 1.2781 0.1039 0.080 Uiso 1 1 calc . D 1
C3 C 1.0305(10) 1.7818(10) 0.4232(5) 0.0585(18) Uani 1 1 d . . .
H3A H 0.9725 1.7741 0.4797 0.080 Uiso 1 1 calc . E 1
H3B H 1.1593 1.8646 0.4383 0.080 Uiso 1 1 calc . F 1
C4 C 0.9324(9) 1.8340(9) 0.3460(5) 0.0537(17) Uani 1 1 d . M .
H4A H 0.9340 1.9484 0.3642 0.080 Uiso 1 1 calc . G 1
H4B H 0.8049 1.7486 0.3294 0.080 Uiso 1 1 calc . H 1
C5 C 1.4219(10) 1.7189(13) 0.2130(7) 0.079(3) Uani 1 1 d . . .
H5A H 1.5519 1.7991 0.2248 0.080 Uiso 1 1 calc . I 1
H5B H 1.4122 1.6009 0.1961 0.080 Uiso 1 1 calc . J 1
C6 C 1.3255(11) 1.7690(12) 0.1380(6) 0.073(2) Uani 1 1 d . M .
H6A H 1.3403 1.8889 0.1540 0.080 Uiso 1 1 calc . K 1
H6B H 1.3755 1.7626 0.0798 0.080 Uiso 1 1 calc . L 1
N1 N 1.0716(13) 1.3790(14) 0.2421(7) 0.043(2) Uani 0.50 1 d P M 1
H1C H 1.1174 1.3629 0.1894 0.080 Uiso 0.50 1 calc P N 1
H1D H 1.1453 1.3720 0.2924 0.080 Uiso 0.50 1 calc P O 1
N2 N 0.8082(13) 1.4914(12) 0.1958(6) 0.036(2) Uani 0.50 1 d P M 1
H2C H 0.7343 1.5006 0.2370 0.080 Uiso 0.50 1 calc P P 1
H2D H 0.7889 1.5419 0.1446 0.080 Uiso 0.50 1 calc P Q 1
N3 N 1.0130(13) 1.6006(13) 0.3821(7) 0.043(2) Uani 0.50 1 d P M 1
H3C H 0.8984 1.5190 0.3841 0.080 Uiso 0.50 1 calc P R 1
H3D H 1.0946 1.5711 0.4169 0.080 Uiso 0.50 1 calc P S 1
N4 N 1.0417(13) 1.8399(12) 0.2618(7) 0.038(2) Uani 0.50 1 d P M 1
H4C H 1.1546 1.9297 0.2736 0.080 Uiso 0.50 1 calc P T 1
H4D H 0.9802 1.8512 0.2079 0.080 Uiso 0.50 1 calc P U 1
N5 N 1.3356(12) 1.7257(13) 0.2974(7) 0.039(2) Uani 0.50 1 d P M 1
H5C H 1.3691 1.8378 0.3222 0.080 Uiso 0.50 1 calc P V 1
H5D H 1.3691 1.6686 0.3417 0.080 Uiso 0.50 1 calc P W 1
N6 N 1.1443(14) 1.6580(14) 0.1263(7) 0.044(2) Uani 0.50 1 d P M 1
H6C H 1.1264 1.5569 0.0918 0.080 Uiso 0.50 1 calc P X 1
H6D H 1.0768 1.7065 0.0947 0.080 Uiso 0.50 1 calc P Y 1
N1' N 0.9519(13) 1.3919(13) 0.3222(7) 0.044(2) Uani 0.50 1 d P M 2
H1'1 H 1.0400 1.3808 0.3626 0.080 Uiso 0.50 1 calc P Z 2
H1'2 H 0.8630 1.3971 0.3542 0.080 Uiso 0.50 1 calc P A 2
N2' N 0.8954(14) 1.4400(14) 0.1420(8) 0.048(2) Uani 0.50 1 d P M 2
H2'1 H 0.8408 1.4958 0.1069 0.080 Uiso 0.50 1 calc P B 2
H2'2 H 0.9648 1.4078 0.1060 0.080 Uiso 0.50 1 calc P C 2
N3' N 1.1815(13) 1.7478(13) 0.3757(7) 0.044(2) Uani 0.50 1 d P M 2
H3'1 H 1.2306 1.6894 0.4121 0.080 Uiso 0.50 1 calc P D 2
H3'2 H 1.2728 1.8504 0.3676 0.080 Uiso 0.50 1 calc P E 2
N4' N 0.8539(12) 1.6723(13) 0.2739(7) 0.039(2) Uani 0.50 1 d P M 2
H4'1 H 0.8055 1.6951 0.2194 0.080 Uiso 0.50 1 calc P F 2
H4'2 H 0.7642 1.5838 0.2954 0.080 Uiso 0.50 1 calc P G 2
N5' N 1.2637(13) 1.5445(12) 0.2375(7) 0.038(2) Uani 0.50 1 d P M 2
H5'1 H 1.3019 1.5111 0.2912 0.080 Uiso 0.50 1 calc P H 2
H5'2 H 1.2308 1.4563 0.1902 0.080 Uiso 0.50 1 calc P I 2
N6' N 1.1610(13) 1.7905(13) 0.1785(7) 0.042(2) Uani 0.50 1 d P M 2
H6'1 H 1.0743 1.7844 0.1309 0.080 Uiso 0.50 1 calc P J 2
H6'2 H 1.2012 1.8955 0.2141 0.080 Uiso 0.50 1 calc P K 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
F6 Ti1 F1 94.3(3) .
F6 Ti1 F2 92.4(3) .
F1 Ti1 F2 95.2(2) .
F6 Ti1 F5 96.1(2) .
F1 Ti1 F5 90.5(2) .
F2 Ti1 F5 169.4(2) .
F6 Ti1 F3 93.1(3) .
F1 Ti1 F3 170.9(3) .
F2 Ti1 F3 89.7(2) .
F5 Ti1 F3 83.5(2) .
F6 Ti1 F4 176.3(2) .
F1 Ti1 F4 86.6(2) .
F2 Ti1 F4 83.95(19) .
F5 Ti1 F4 87.46(15) .
F3 Ti1 F4 86.33(16) .
F8 Ti2 F9 94.3(2) .
F8 Ti2 F10 92.1(2) .
F9 Ti2 F10 93.6(2) .
F8 Ti2 F11 172.0(2) .
F9 Ti2 F11 93.2(2) .
F10 Ti2 F11 90.3(2) .
F8 Ti2 F7 89.8(2) .
F9 Ti2 F7 93.3(2) .
F10 Ti2 F7 172.6(3) .
F11 Ti2 F7 86.8(2) .
F8 Ti2 F12 87.11(19) .
F9 Ti2 F12 178.54(16) .
F10 Ti2 F12 86.70(17) .
F11 Ti2 F12 85.38(14) .
F7 Ti2 F12 86.32(19) .
N6' Co1 N2 103.2(4) .
N6' Co1 N5' 88.5(4) .
N2 Co1 N5' 129.4(4) .
N6' Co1 N3 133.6(4) .
N2 Co1 N3 96.2(4) .
N5' Co1 N3 110.7(4) .
N6' Co1 N1 127.6(4) .
N2 Co1 N1 87.9(4) .
N5' Co1 N1 49.3(4) .
N3 Co1 N1 94.4(4) .
N6' Co1 N3' 96.3(4) .
N2 Co1 N3' 132.8(4) .
N5' Co1 N3' 93.2(4) .
N3 Co1 N3' 43.1(4) .
N1 Co1 N3' 113.1(4) .
N6' Co1 N4' 92.6(4) .
N2 Co1 N4' 52.0(4) .
N5' Co1 N4' 177.9(4) .
N3 Co1 N4' 67.3(4) .
N1 Co1 N4' 130.7(4) .
N3' Co1 N4' 84.9(4) .
N6' Co1 N2' 93.0(4) .
N2 Co1 N2' 37.5(4) .
N5' Co1 N2' 93.8(4) .
N3 Co1 N2' 125.5(4) .
N1 Co1 N2' 65.6(4) .
N3' Co1 N2' 168.5(4) .
N4' Co1 N2' 87.9(4) .
N6' Co1 N4 52.6(4) .
N2 Co1 N4 90.4(4) .
N5' Co1 N4 132.0(4) .
N3 Co1 N4 86.0(4) .
N1 Co1 N4 178.3(4) .
N3' Co1 N4 68.3(4) .
N4' Co1 N4 48.0(4) .
N2' Co1 N4 112.9(4) .
N6' Co1 N6 37.0(4) .
N2 Co1 N6 91.6(4) .
N5' Co1 N6 68.8(4) .
N3 Co1 N6 169.6(4) .
N1 Co1 N6 92.7(4) .
N3' Co1 N6 126.7(4) .
N4' Co1 N6 113.1(4) .
N2' Co1 N6 64.5(4) .
N4 Co1 N6 87.1(4) .
N6' Co1 N5 72.6(4) .
N2 Co1 N5 173.0(4) .
N5' Co1 N5 46.0(4) .
N3 Co1 N5 90.7(4) .
N1 Co1 N5 90.3(4) .
N3' Co1 N5 54.0(4) .
N4' Co1 N5 132.8(4) .
N2' Co1 N5 136.0(4) .
N4 Co1 N5 91.3(4) .
N6 Co1 N5 81.7(4) .
N6' Co1 N1' 174.3(4) .
N2 Co1 N1' 75.4(4) .
N5' Co1 N1' 88.2(4) .
N3 Co1 N1' 52.1(4) .
N1 Co1 N1' 47.2(4) .
N3' Co1 N1' 88.6(4) .
N4' Co1 N1' 90.8(4) .
N2' Co1 N1' 82.5(4) .
N4 Co1 N1' 132.5(4) .
N6 Co1 N1' 137.2(4) .
N5 Co1 N1' 108.3(4) .
Ti1 F4 Ti1 180.0 2
Ti2 F12 Ti2 180.000(1) 2_686
C2 C1 N1 102.3(7) .
C2 C1 N1' 105.2(6) .
N1 C1 N1' 60.7(6) .
C2 C1 H1A 111.3 .
N1 C1 H1A 111.3 .
N1' C1 H1A 143.4 .
C2 C1 H1B 111.3 .
N1 C1 H1B 111.3 .
N1' C1 H1B 53.6 .
H1A C1 H1B 109.2 .
N2' C2 C1 102.5(7) .
N2' C2 N2 50.2(6) .
C1 C2 N2 108.1(7) .
N2' C2 H2A 146.6 .
C1 C2 H2A 110.1 .
N2 C2 H2A 110.1 .
N2' C2 H2B 65.7 .
C1 C2 H2B 110.1 .
N2 C2 H2B 110.1 .
H2A C2 H2B 108.4 .
C4 C3 N3 103.3(6) .
C4 C3 N3' 103.4(6) .
N3 C3 N3' 55.1(6) .
C4 C3 H3A 111.1 .
N3 C3 H3A 111.1 .
N3' C3 H3A 145.3 .
C4 C3 H3B 111.1 .
N3 C3 H3B 111.1 .
N3' C3 H3B 59.8 .
H3A C3 H3B 109.1 .
C3 C4 N4' 102.7(6) .
C3 C4 N4 104.5(6) .
N4' C4 N4 64.1(5) .
C3 C4 H4A 110.8 .
N4' C4 H4A 146.0 .
N4 C4 H4A 110.8 .
C3 C4 H4B 110.8 .
N4' C4 H4B 51.5 .
N4 C4 H4B 110.8 .
H4A C4 H4B 108.9 .
C6 C5 N5 107.1(7) .
C6 C5 N5' 102.4(7) .
N5 C5 N5' 60.4(6) .
C6 C5 H5A 110.3 .
N5 C5 H5A 110.3 .
N5' C5 H5A 147.2 .
C6 C5 H5B 110.3 .
N5 C5 H5B 110.3 .
N5' C5 H5B 55.4 .
H5A C5 H5B 108.5 .
N6 C6 C5 108.3(7) .
N6 C6 N6' 50.0(6) .
C5 C6 N6' 106.4(7) .
N6 C6 H6A 110.0 .
C5 C6 H6A 110.0 .
N6' C6 H6A 64.1 .
N6 C6 H6B 110.0 .
C5 C6 H6B 110.0 .
N6' C6 H6B 142.9 .
H6A C6 H6B 108.4 .
C1 N1 Co1 107.3(6) .
C1 N1 H1C 110.3 .
Co1 N1 H1C 110.3 .
C1 N1 H1D 110.3 .
Co1 N1 H1D 110.3 .
H1C N1 H1D 108.5 .
C2 N2 Co1 108.7(6) .
C2 N2 H2C 109.9 .
Co1 N2 H2C 109.9 .
C2 N2 H2D 109.9 .
Co1 N2 H2D 109.9 .
H2C N2 H2D 108.3 .
C3 N3 Co1 109.6(5) .
C3 N3 H3C 109.7 .
Co1 N3 H3C 109.7 .
C3 N3 H3D 109.7 .
Co1 N3 H3D 109.7 .
H3C N3 H3D 108.2 .
C4 N4 Co1 103.7(5) .
C4 N4 H4C 111.0 .
Co1 N4 H4C 111.0 .
C4 N4 H4D 111.0 .
Co1 N4 H4D 111.0 .
H4C N4 H4D 109.0 .
C5 N5 Co1 105.5(6) .
C5 N5 H5C 110.6 .
Co1 N5 H5C 110.6 .
C5 N5 H5D 110.6 .
Co1 N5 H5D 110.6 .
H5C N5 H5D 108.8 .
C6 N6 Co1 110.4(7) .
C6 N6 H6C 109.6 .
Co1 N6 H6C 109.6 .
C6 N6 H6D 109.6 .
Co1 N6 H6D 109.6 .
H6C N6 H6D 108.1 .
C1 N1' Co1 102.3(6) .
C1 N1' H1'1 111.3 .
Co1 N1' H1'1 111.3 .
C1 N1' H1'2 111.3 .
Co1 N1' H1'2 111.3 .
H1'1 N1' H1'2 109.2 .
C2 N2' Co1 113.8(7) .
C2 N2' H2'1 108.8 .
Co1 N2' H2'1 108.8 .
C2 N2' H2'2 108.8 .
Co1 N2' H2'2 108.8 .
H2'1 N2' H2'2 107.7 .
C3 N3' Co1 107.1(6) .
C3 N3' H3'1 110.3 .
Co1 N3' H3'1 110.3 .
C3 N3' H3'2 110.3 .
Co1 N3' H3'2 110.3 .
H3'1 N3' H3'2 108.5 .
C4 N4' Co1 107.1(5) .
C4 N4' H4'1 110.3 .
Co1 N4' H4'1 110.3 .
C4 N4' H4'2 110.3 .
Co1 N4' H4'2 110.3 .
H4'1 N4' H4'2 108.6 .
C5 N5' Co1 104.8(5) .
C5 N5' H5'1 110.8 .
Co1 N5' H5'1 110.8 .
C5 N5' H5'2 110.8 .
Co1 N5' H5'2 110.8 .
H5'1 N5' H5'2 108.9 .
C6 N6' Co1 107.6(6) .
C6 N6' H6'1 110.2 .
Co1 N6' H6'1 110.2 .
C6 N6' H6'2 110.2 .
Co1 N6' H6'2 110.2 .
H6'1 N6' H6'2 108.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 F6 1.772(5) .
Ti1 F1 1.773(4) .
Ti1 F2 1.812(4) .
Ti1 F5 1.865(4) .
Ti1 F3 1.881(4) .
Ti1 F4 1.9490(14) .
Ti2 F8 1.795(4) .
Ti2 F9 1.804(5) .
Ti2 F10 1.820(4) .
Ti2 F11 1.848(4) .
Ti2 F7 1.850(4) .
Ti2 F12 1.9417(13) .
Co1 N6' 1.888(9) .
Co1 N2 1.904(9) .
Co1 N5' 1.923(9) .
Co1 N3 1.930(10) .
Co1 N1 1.942(10) .
Co1 N3' 1.960(10) .
Co1 N4' 1.981(9) .
Co1 N2' 1.991(11) .
Co1 N4 2.013(9) .
Co1 N6 2.015(10) .
Co1 N5 2.017(9) .
Co1 N1' 2.039(9) .
F4 Ti1 1.9490(14) 2
F12 Ti2 1.9417(14) 2_686
C1 C2 1.493(11) .
C1 N1 1.570(12) .
C1 N1' 1.587(13) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N2' 1.359(13) .
C2 N2 1.566(12) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.477(10) .
C3 N3 1.534(12) .
C3 N3' 1.558(12) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 N4' 1.508(12) .
C4 N4 1.556(11) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.438(11) .
C5 N5 1.465(12) .
C5 N5' 1.591(12) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N6 1.351(12) .
C6 N6' 1.561(12) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
N1 H1C 0.9000 .
N1 H1D 0.9000 .
N2 H2C 0.9000 .
N2 H2D 0.9000 .
N3 H3C 0.9000 .
N3 H3D 0.9000 .
N4 H4C 0.9000 .
N4 H4D 0.9000 .
N5 H5C 0.9000 .
N5 H5D 0.9000 .
N6 H6C 0.9000 .
N6 H6D 0.9000 .
N1' H1'1 0.9000 .
N1' H1'2 0.9000 .
N2' H2'1 0.9000 .
N2' H2'2 0.9000 .
N3' H3'1 0.9000 .
N3' H3'2 0.9000 .
N4' H4'1 0.9000 .
N4' H4'2 0.9000 .
N5' H5'1 0.9000 .
N5' H5'2 0.9000 .
N6' H6'1 0.9000 .
N6' H6'2 0.9000 .
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
N1 H1C F2 0.90 2.21 2.870(11) 129.3 1_665
N1 H1C F3 0.90 2.28 3.111(11) 154.2 1_665
N1 H1D F10 0.90 1.93 2.776(10) 155.8 1_655
N2 H2C F11 0.90 2.11 2.974(10) 161.8 .
N2 H2D F5 0.90 2.19 2.955(10) 142.0 2_675
N2 H2D F6 0.90 2.52 2.956(10) 110.5 1_565
N3 H3C F7 0.90 2.01 2.832(10) 150.7 .
N3 H3D F7 0.90 2.14 2.909(11) 142.6 2_786
N4 H4C F9 0.90 2.15 3.013(11) 160.4 1_665
N4 H4D F5 0.90 1.95 2.803(10) 156.8 2_675
N5 H5C F9 0.90 2.01 2.884(11) 165.1 1_665
N5 H5D F8 0.90 2.37 2.940(10) 121.0 2_786
N6 H6C F3 0.90 1.92 2.816(12) 171.2 1_665
N6 H6D F3 0.90 2.15 2.911(11) 141.6 2_675
N1' H1'1 F10 0.90 2.12 2.924(10) 148.0 1_655
N1' H1'2 F7 0.90 1.93 2.776(11) 155.5 .
N2' H2'1 F3 0.90 2.44 3.189(12) 140.8 2_675
N2' H2'2 F3 0.90 1.94 2.844(11) 178.4 1_665
N3' H3'1 F7 0.90 2.00 2.773(11) 143.7 2_786
N3' H3'1 F8 0.90 2.63 3.186(11) 121.1 2_786
N3' H3'2 F9 0.90 2.02 2.902(11) 167.3 1_665
N4' H4'1 F5 0.90 1.90 2.775(10) 163.2 2_675
N4' H4'2 F11 0.90 1.91 2.777(10) 161.9 .
N5' H5'1 F11 0.90 2.18 2.847(10) 130.7 1_655
N5' H5'1 F10 0.90 2.54 3.300(10) 143.1 1_655
N5' H5'2 F3 0.90 2.35 3.158(12) 150.1 1_665
N5' H5'2 F2 0.90 2.45 3.225(11) 144.1 1_665
N6' H6'1 F5 0.90 2.36 3.117(10) 141.2 2_675
N6' H6'1 F3 0.90 2.54 3.363(12) 152.7 2_675
N6' H6'2 F9 0.90 2.43 3.209(12) 145.2 1_665
N6' H6'2 F2 0.90 2.44 3.030(11) 123.0 1_675
