#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/03/7010399.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_7010399
loop_
_publ_author_name
'Choi, Min-Ho'
'Kim, Bok Jo'
'Kim, Il-Chool'
'Kim, Seo-Hyang'
'Kim, Yang'
'Harrowfield, Jack M.'
'Lee, Man-Kil'
'Mocerino, Mauro'
'Rukmini, Elisabeth'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Inter- and intra-molecular pathways in polyamine synthesis from
 diamines †
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              707
_journal_paper_doi               10.1039/b008452m
_journal_year                    2001
_chemical_formula_sum            'C9 H29 Cl4 Co N6 O'
_chemical_formula_weight         438.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.91(2)
_cell_angle_beta                 97.51(3)
_cell_angle_gamma                107.01(2)
_cell_formula_units_Z            2
_cell_length_a                   11.265(4)
_cell_length_b                   10.177(2)
_cell_length_c                   8.382(2)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      26.5
_cell_volume                     895.2(4)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
 CAD4 diffractometer
;
_diffrn_measurement_method       '2θ-ω scans'
_diffrn_radiation_detector       'single counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6056
_diffrn_reflns_theta_max         32.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  .69
_exptl_absorpt_correction_T_min  .52
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 XTAl absorb                 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.24
_refine_diff_density_min         -1.03
_refine_ls_goodness_of_fit_all   1.159
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .035
_refine_ls_R_factor_gt           .031
_refine_ls_shift/su_max          .074
_refine_ls_shift/su_mean         .0058
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .041
_refine_ls_wR_factor_ref         .041
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_gt                5347
_reflns_number_observed          6056
_reflns_number_total             6056
_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_data_source_file            b008452m.txt
_cod_data_source_block           ykon
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C9 H29 Cl4 Co1 N6 O1'
_cod_database_code               7010399
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co .16045(2) .86794(2) .76449(2) .01840(8) Uani ? ? 1.00000 ? ?
Cl1 -.00227(4) .95515(4) .72530(5) .02751(15) Uani ? ? 1.00000 ? ?
Cl2 .36192(6) 1.45145(6) .29317(7) .0529(2) Uani ? ? 1.00000 ? ?
Cl3 .10681(4) 1.38398(5) .65952(6) .03663(18) Uani ? ? 1.00000 ? ?
Cl4 .56626(4) 1.04277(6) .81176(6) .0418(2) Uani ? ? 1.00000 ? ?
N1 .15561(14) .89424(16) .99911(17) .0254(5) Uani ? ? 1.00000 ? ?
C1 .0850(2) .7609(2) 1.0433(2) .0355(8) Uani ? ? 1.00000 ? ?
C2 -.0196(2) .6819(2) .9023(3) .0384(8) Uani ? ? 1.00000 ? ?
N2 .03368(15) .68439(16) .7489(2) .0290(6) Uani ? ? 1.00000 ? ?
N11 .29740(15) .78598(18) .79360(19) .0277(6) Uani ? ? 1.00000 ? ?
C12 .32697(19) .7316(2) .6331(2) .0344(7) Uani ? ? 1.00000 ? ?
C13 .21598(19) .7104(2) .4990(2) .0326(7) Uani ? ? 1.00000 ? ?
N14 .16805(14) .83185(15) .53100(17) .0248(5) Uani ? ? 1.00000 ? ?
C15 .24968(18) .9578(2) .4815(2) .0295(7) Uani ? ? 1.00000 ? ?
C16 .25911(15) 1.08655(17) .6006(2) .0250(6) Uani ? ? 1.00000 ? ?
N17 .28345(12) 1.05441(14) .76821(16) .0222(5) Uani ? ? 1.00000 ? ?
C18 .29259(18) 1.17827(19) .8924(2) .0330(7) Uani ? ? 1.00000 ? ?
C19 .3970(2) 1.3058(2) .8715(3) .0420(8) Uani ? ? 1.00000 ? ?
N110 .37646(17) 1.33559(18) .7023(3) .0421(7) Uani ? ? 1.00000 ? ?
C111 .3634(2) 1.2119(2) .5759(3) .0364(8) Uani ? ? 1.00000 ? ?
O01 .2752(2) .5658(2) .9872(3) .0663(10) Uani ? ? 1.00000 ? ?
H11a .282(3) .727(3) .838(3) .050(8) Uiso ? ? 1.00000 ? ?
H11b .365(3) .855(3) .842(3) .051(7) Uiso ? ? 1.00000 ? ?
H12a .398(2) .803(2) .620(3) .034(6) Uiso ? ? 1.00000 ? ?
H12b .341(2) .638(3) .636(3) .052(7) Uiso ? ? 1.00000 ? ?
H13a .241(2) .709(2) .398(3) .034(6) Uiso ? ? 1.00000 ? ?
H13b .141(2) .622(2) .498(3) .032(5) Uiso ? ? 1.00000 ? ?
H14 .090(2) .805(2) .476(3) .032(6) Uiso ? ? 1.00000 ? ?
H15a .333(2) .951(2) .496(3) .042(6) Uiso ? ? 1.00000 ? ?
H15b .215(2) .959(2) .374(3) .037(6) Uiso ? ? 1.00000 ? ?
H16 .1833(18) 1.103(2) .589(2) .018(4) Uiso ? ? 1.00000 ? ?
H17 .354(2) 1.044(2) .775(2) .021(5) Uiso ? ? 1.00000 ? ?
H18a .214(2) 1.190(2) .885(2) .028(5) Uiso ? ? 1.00000 ? ?
H18b .309(2) 1.156(2) .998(3) .038(6) Uiso ? ? 1.00000 ? ?
H19a .479(3) 1.295(3) .890(3) .055(7) Uiso ? ? 1.00000 ? ?
H19b .398(3) 1.382(3) .942(3) .056(8) Uiso ? ? 1.00000 ? ?
H110a .450(3) 1.407(3) .687(3) .047(7) Uiso ? ? 1.00000 ? ?
H110b .302(3) 1.366(3) .682(3) .063(8) Uiso ? ? 1.00000 ? ?
H111a .437(2) 1.194(2) .590(2) .025(5) Uiso ? ? 1.00000 ? ?
H111b .339(3) 1.236(3) .475(4) .066(9) Uiso ? ? 1.00000 ? ?
H1aN .116(2) .955(2) 1.021(3) .041(6) Uiso ? ? 1.00000 ? ?
H1bN .233(2) .925(2) 1.052(3) .036(6) Uiso ? ? 1.00000 ? ?
H1aC .056(2) .781(2) 1.140(3) .035(6) Uiso ? ? 1.00000 ? ?
H1bC .137(2) .705(2) 1.061(3) .038(6) Uiso ? ? 1.00000 ? ?
H2aC -.084(3) .726(3) .890(3) .049(7) Uiso ? ? 1.00000 ? ?
H2bC -.063(3) .584(3) .911(3) .054(7) Uiso ? ? 1.00000 ? ?
H2aN .062(3) .615(3) .731(3) .058(8) Uiso ? ? 1.00000 ? ?
H2bN -.024(2) .666(3) .662(3) .041(6) Uiso ? ? 1.00000 ? ?
H01a .204(3) .477(3) .914(3) .058(6) Uiso ? ? 1.00000 ? ?
H01b .302(3) .602(3) 1.095(4) .070(7) Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 18 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 8 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Co ? 0 2 .299 .973 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 2 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 12 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 58 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
7 6 6
-7 -6 -6
15 0 0
-15 0 0
0 12 0
0 -12 0
0 0 8
0 0 -8
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Co N1 . . . 88.84(6) ?
Cl1 Co N2 . . . 87.29(6) ?
Cl1 Co N11 . . . 177.93(5) ?
Cl1 Co N14 . . . 93.90(5) ?
Cl1 Co N17 . . . 90.75(5) ?
N1 Co N2 . . . 85.84(7) ?
N1 Co N11 . . . 92.08(7) ?
N1 Co N14 . . . 176.67(8) ?
N1 Co N17 . . . 96.71(6) ?
N2 Co N11 . . . 90.93(8) ?
N2 Co N14 . . . 92.39(7) ?
N2 Co N17 . . . 176.76(7) ?
N11 Co N14 . . . 85.11(7) ?
N11 Co N17 . . . 90.98(7) ?
N14 Co N17 . . . 85.16(6) ?
Co N1 C1 . . . 110.37(11) ?
Co N1 H1aN . . . 108.4(16) ?
Co N1 H1bN . . . 107.9(16) ?
C1 N1 H1aN . . . 108.5(16) ?
C1 N1 H1bN . . . 111.1(17) ?
H1aN N1 H1bN . . . 111(2) ?
N1 C1 C2 . . . 108.09(17) ?
N1 C1 H1aC . . . 108.4(14) ?
N1 C1 H1bC . . . 111.4(14) ?
C2 C1 H1aC . . . 113.1(13) ?
C2 C1 H1bC . . . 107.7(12) ?
H1aC C1 H1bC . . . 108(2) ?
C1 C2 N2 . . . 108.21(17) ?
C1 C2 H2aC . . . 111.7(13) ?
C1 C2 H2bC . . . 114.7(15) ?
N2 C2 H2aC . . . 106.4(16) ?
N2 C2 H2bC . . . 109.8(16) ?
H2aC C2 H2bC . . . 106(2) ?
Co N2 C2 . . . 109.10(11) ?
Co N2 H2aN . . . 114.1(18) ?
Co N2 H2bN . . . 110.9(16) ?
C2 N2 H2aN . . . 109(2) ?
C2 N2 H2bN . . . 112.3(18) ?
H2aN N2 H2bN . . . 101(2) ?
Co N11 C12 . . . 112.04(13) ?
Co N11 H11a . . . 112(2) ?
Co N11 H11b . . . 106(2) ?
C12 N11 H11a . . . 107(2) ?
C12 N11 H11b . . . 105(2) ?
H11a N11 H11b . . . 114(3) ?
N11 C12 C13 . . . 109.01(18) ?
N11 C12 H12a . . . 104.2(14) ?
N11 C12 H12b . . . 109.9(15) ?
C13 C12 H12a . . . 111.1(14) ?
C13 C12 H12b . . . 108.2(13) ?
H12a C12 H12b . . . 114(2) ?
C12 C13 N14 . . . 107.77(15) ?
C12 C13 H13a . . . 110.2(14) ?
C12 C13 H13b . . . 113.0(13) ?
N14 C13 H13a . . . 108.4(16) ?
N14 C13 H13b . . . 106.3(15) ?
H13a C13 H13b . . . 111.0(17) ?
Co N14 C13 . . . 108.11(12) ?
Co N14 C15 . . . 111.14(10) ?
Co N14 H14 . . . 107.9(16) ?
C13 N14 C15 . . . 111.31(16) ?
C13 N14 H14 . . . 106.2(16) ?
C15 N14 H14 . . . 112.0(16) ?
N14 C15 C16 . . . 109.72(15) ?
N14 C15 H15a . . . 106.5(15) ?
N14 C15 H15b . . . 107.7(13) ?
C16 C15 H15a . . . 104.6(13) ?
C16 C15 H15b . . . 113.0(16) ?
H15a C15 H15b . . . 115(2) ?
C15 C16 N17 . . . 106.68(15) ?
C15 C16 C111 . . . 110.83(16) ?
C15 C16 H16 . . . 109.6(10) ?
N17 C16 C111 . . . 111.70(13) ?
N17 C16 H16 . . . 106.9(12) ?
C111 C16 H16 . . . 110.9(12) ?
Co N17 C16 . . . 106.36(8) ?
Co N17 C18 . . . 121.17(11) ?
Co N17 H17 . . . 107.1(13) ?
C16 N17 C18 . . . 109.25(14) ?
C16 N17 H17 . . . 103.6(14) ?
C18 N17 H17 . . . 108.0(12) ?
N17 C18 C19 . . . 110.34(17) ?
N17 C18 H18a . . . 108.2(12) ?
N17 C18 H18b . . . 107.6(15) ?
C19 C18 H18a . . . 114.3(13) ?
C19 C18 H18b . . . 111.0(12) ?
H18a C18 H18b . . . 105(2) ?
C18 C19 N110 . . . 111.32(16) ?
C18 C19 H19a . . . 113.3(17) ?
C18 C19 H19b . . . 109.9(18) ?
N110 C19 H19a . . . 106.4(17) ?
N110 C19 H19b . . . 108(2) ?
H19a C19 H19b . . . 108(2) ?
C19 N110 C111 . . . 111.72(18) ?
C19 N110 H110a . . . 109.9(15) ?
C19 N110 H110b . . . 111.3(18) ?
C111 N110 H110a . . . 104.9(16) ?
C111 N110 H110b . . . 109.5(15) ?
H110a N110 H110b . . . 109(3) ?
C16 C111 N110 . . . 109.72(18) ?
C16 C111 H111a . . . 109.0(13) ?
C16 C111 H111b . . . 108.9(16) ?
N110 C111 H111a . . . 107.3(12) ?
N110 C111 H111b . . . 105.4(19) ?
H111a C111 H111b . . . 116(2) ?
H01a O01 H01b . . . 137(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co Cl1 . . 2.2650(8) ?
Co N1 . . 1.9580(15) ?
Co N2 . . 1.9670(15) ?
Co N11 . . 1.961(2) ?
Co N14 . . 1.9588(15) ?
Co N17 . . 1.9890(13) ?
N1 C1 . . 1.482(3) ?
N1 H1aN . . .88(3) ?
N1 H1bN . . .87(2) ?
C1 C2 . . 1.501(3) ?
C1 H1aC . . .94(2) ?
C1 H1bC . . .94(3) ?
C2 N2 . . 1.489(3) ?
C2 H2aC . . .96(3) ?
C2 H2bC . . .99(3) ?
N2 H2aN . . .85(3) ?
N2 H2bN . . .87(2) ?
N11 C12 . . 1.499(3) ?
N11 H11a . . .74(3) ?
N11 H11b . . .87(2) ?
C12 C13 . . 1.511(3) ?
C12 H12a . . .94(2) ?
C12 H12b . . 1.01(3) ?
C13 N14 . . 1.493(3) ?
C13 H13a . . .92(2) ?
C13 H13b . . 1.04(2) ?
N14 C15 . . 1.489(2) ?
N14 H14 . . .88(2) ?
C15 C16 . . 1.502(3) ?
C15 H15a . . .95(3) ?
C15 H15b . . .93(2) ?
C16 N17 . . 1.495(2) ?
C16 C111 . . 1.520(3) ?
C16 H16 . . .91(2) ?
N17 C18 . . 1.489(2) ?
N17 H17 . . .83(2) ?
C18 C19 . . 1.523(3) ?
C18 H18a . . .92(3) ?
C18 H18b . . .95(3) ?
C19 N110 . . 1.493(3) ?
C19 H19a . . .95(3) ?
C19 H19b . . .90(3) ?
N110 C111 . . 1.487(3) ?
N110 H110a . . .97(2) ?
N110 H110b . . .98(4) ?
C111 H111a . . .89(2) ?
C111 H111b . . .94(3) ?
O01 H01a . . 1.06(2) ?
O01 H01b . . .90(3) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Co Cl3 4.2951(9) . '2 576' ?
Co Cl4 4.3353(16) . . ?
Co Cl4 4.1876(10) . '2 677' ?
Co C1 2.837(2) . . ?
Co C2 2.829(2) . . ?
Co C12 2.881(2) . . ?
Co C13 2.808(2) . . ?
Co C15 2.856(2) . . ?
Co C16 2.8047(18) . . ?
Co C18 3.0397(18) . . ?
Co H11a 2.34(3) . . ?
Co H11b 2.36(3) . . ?
Co H12a 3.28(3) . . ?
Co H13b 3.05(2) . . ?
Co H14 2.38(2) . . ?
Co H15a 3.20(3) . . ?
Co H16 2.94(2) . . ?
Co H17 2.370(19) . . ?
Co H18a 3.14(2) . . ?
Co H18b 3.15(2) . . ?
Co H1aN 2.38(2) . . ?
Co H1bN 2.37(2) . . ?
Co H1bC 3.17(3) . . ?
Co H2aC 3.11(3) . . ?
Co H2aN 2.44(3) . . ?
Co H2bN 2.42(2) . . ?
Cl1 N1 2.9638(17) . . ?
Cl1 C2 3.296(3) . . ?
Cl1 N2 2.929(2) . . ?
Cl1 N14 3.0937(19) . . ?
Cl1 C15 3.487(2) . '2 576' ?
Cl1 C16 3.231(2) . . ?
Cl1 N17 3.0339(17) . . ?
Cl1 C18 3.413(2) . . ?
Cl1 H14 2.90(2) . . ?
Cl1 H15b 2.85(3) . '2 576' ?
Cl1 H16 2.68(2) . . ?
Cl1 H16 2.985(18) . '2 576' ?
Cl1 H18a 2.882(18) . . ?
Cl1 H1aN 2.66(2) . . ?
Cl1 H1aN 2.80(3) . '2 577' ?
Cl1 H1aC 3.02(3) . '2 577' ?
Cl1 H2aC 2.86(3) . . ?
Cl1 H2bN 2.85(3) . . ?
Cl2 O01 3.118(3) . '1 564' ?
Cl2 H19b 3.04(3) . '1 554' ?
Cl2 H111b 2.81(3) . . ?
Cl2 H2aC 3.18(2) . '2 576' ?
Cl2 H01b 2.56(4) . '1 564' ?
Cl3 N2 3.405(2) . '1 565' ?
Cl3 N2 3.4631(18) . '2 576' ?
Cl3 N14 3.2749(15) . '2 576' ?
Cl3 N110 3.200(2) . . ?
Cl3 O01 3.123(2) . '1 565' ?
Cl3 H12b 3.16(2) . '1 565' ?
Cl3 H13b 2.88(2) . '1 565' ?
Cl3 H13b 2.91(2) . '2 576' ?
Cl3 H14 2.48(2) . '2 576' ?
Cl3 H110b 2.24(4) . . ?
Cl3 H1aC 2.96(2) . '2 577' ?
Cl3 H2aN 2.56(3) . '1 565' ?
Cl3 H2bN 2.66(2) . '2 576' ?
Cl3 H01a 2.21(2) . '1 565' ?
Cl4 Cl4 3.7645(10) . '2 677' ?
Cl4 N1 3.1603(18) . '2 677' ?
Cl4 N11 3.4435(16) . '2 677' ?
Cl4 N11 3.3414(18) . . ?
Cl4 C12 3.490(2) . . ?
Cl4 C15 3.417(2) . '2 676' ?
Cl4 N17 3.1978(19) . . ?
Cl4 H11b 2.57(3) . . ?
Cl4 H11b 2.87(3) . '2 677' ?
Cl4 H12a 2.75(2) . . ?
Cl4 H15a 2.95(3) . '2 676' ?
Cl4 H15b 3.08(3) . '2 676' ?
Cl4 H17 2.37(2) . . ?
Cl4 H19a 3.03(3) . . ?
Cl4 H111a 3.06(2) . . ?
Cl4 H1bN 2.30(2) . '2 677' ?
N1 C2 2.414(2) . . ?
N1 N2 2.673(2) . . ?
N1 N11 2.821(3) . . ?
N1 N17 2.950(2) . . ?
N1 H1aC 1.99(2) . . ?
N1 H1bC 2.02(3) . . ?
N1 H2aC 2.70(2) . . ?
C1 N2 2.422(3) . . ?
C1 H1aN 1.95(3) . . ?
C1 H1bN 1.97(2) . . ?
C1 H2aC 2.06(3) . . ?
C1 H2bC 2.11(2) . . ?
C2 H1aC 2.06(2) . . ?
C2 H1bC 2.00(2) . . ?
C2 H2aN 1.95(3) . . ?
C2 H2bN 1.99(3) . . ?
N2 N11 2.800(2) . . ?
N2 N14 2.833(2) . . ?
N2 H11a 2.69(3) . . ?
N2 H13b 2.65(2) . . ?
N2 H1bC 2.68(2) . . ?
N2 H2aC 1.99(3) . . ?
N2 H2bC 2.05(3) . . ?
N11 C13 2.450(2) . . ?
N11 N14 2.651(2) . . ?
N11 N17 2.817(3) . . ?
N11 O01 2.915(3) . . ?
N11 H12a 1.95(2) . . ?
N11 H12b 2.07(3) . . ?
N11 H17 2.55(2) . . ?
N11 H2aN 2.65(3) . . ?
C12 N14 2.426(3) . . ?
C12 H11a 1.85(3) . . ?
C12 H11b 1.93(3) . . ?
C12 H13a 2.03(2) . . ?
C12 H13b 2.14(2) . . ?
C12 H15a 2.64(3) . . ?
C13 C15 2.462(3) . . ?
C13 H12a 2.05(2) . . ?
C13 H12b 2.06(3) . . ?
C13 H14 1.93(3) . . ?
C13 H15a 2.42(2) . . ?
N14 C16 2.446(2) . . ?
N14 N17 2.6712(17) . . ?
N14 H13a 1.99(3) . . ?
N14 H13b 2.05(2) . . ?
N14 H15a 1.98(2) . . ?
N14 H15b 1.98(3) . . ?
N14 H16 2.68(2) . . ?
C15 N17 2.404(2) . . ?
C15 C111 2.488(3) . . ?
C15 H13a 2.51(2) . . ?
C15 H14 1.99(2) . . ?
C15 H16 2.00(2) . . ?
C15 H17 2.502(18) . . ?
C15 H111a 2.639(18) . . ?
C16 C18 2.433(3) . . ?
C16 C19 2.864(2) . . ?
C16 N110 2.459(2) . . ?
C16 H15a 1.97(3) . . ?
C16 H15b 2.05(2) . . ?
C16 H17 1.87(2) . . ?
C16 H18a 2.64(2) . . ?
C16 H111a 2.00(2) . . ?
C16 H111b 2.03(3) . . ?
N17 C19 2.473(2) . . ?
N17 N110 2.902(2) . . ?
N17 C111 2.495(3) . . ?
N17 H11b 2.58(3) . . ?
N17 H15a 2.58(3) . . ?
N17 H16 1.96(2) . . ?
N17 H18a 1.98(2) . . ?
N17 H18b 2.00(2) . . ?
N17 H111a 2.66(2) . . ?
C18 N110 2.491(3) . . ?
C18 C111 2.904(3) . . ?
C18 H16 2.581(17) . . ?
C18 H17 1.92(2) . . ?
C18 H19a 2.09(3) . . ?
C18 H19b 2.02(3) . . ?
C19 C111 2.467(3) . . ?
C19 H17 2.55(2) . . ?
C19 H18a 2.08(2) . . ?
C19 H18b 2.07(3) . . ?
C19 H110a 2.04(3) . . ?
C19 H110b 2.07(3) . . ?
C19 H111a 2.63(2) . . ?
N110 H16 2.659(16) . . ?
N110 H19a 1.98(3) . . ?
N110 H19b 1.96(3) . . ?
N110 H111a 1.95(2) . . ?
N110 H111b 1.96(3) . . ?
C111 H15a 2.55(3) . . ?
C111 H16 2.034(19) . . ?
C111 H17 2.54(2) . . ?
C111 H19a 2.68(3) . . ?
C111 H110a 1.97(2) . . ?
C111 H110b 2.04(3) . . ?
O01 H11a 2.19(3) . . ?
O01 H19a 2.70(3) . '2 677' ?
O01 H19b 2.65(3) . '1 545' ?
O01 H1bC 2.47(3) . . ?
O01 H2bC 2.74(3) . '2 567' ?
H11a H11b 1.35(4) . . ?
H11a H12b 2.08(4) . . ?
H11a H2aN 2.39(4) . . ?
H11b H12a 1.98(4) . . ?
H11b H17 2.11(4) . . ?
H12a H12b 1.64(4) . . ?
H12a H13a 2.27(3) . . ?
H12a H15a 2.19(4) . . ?
H12b H13b 2.34(4) . . ?
H13a H13b 1.62(3) . . ?
H13a H14 2.31(4) . . ?
H13a H15a 2.36(3) . . ?
H13b H14 2.13(4) . . ?
H13b H2aN 2.25(4) . . ?
H14 H15b 2.14(3) . . ?
H15a H15b 1.59(4) . . ?
H15a H17 2.35(3) . . ?
H15a H111a 2.37(3) . . ?
H15b H16 2.29(3) . . ?
H16 H111b 2.29(4) . . ?
H17 H18b 2.24(3) . . ?
H18a H18b 1.49(4) . . ?
H18a H19b 2.34(3) . . ?
H18b H19a 2.39(4) . . ?
H18b H19b 2.37(4) . . ?
H18b H1bN 2.38(3) . . ?
H19a H19b 1.50(5) . . ?
H19a H110a 2.21(4) . . ?
H19a H01b 2.37(4) . '2 677' ?
H19b H110a 2.32(4) . . ?
H19b H110b 2.27(4) . . ?
H110a H110b 1.59(4) . . ?
H110a H111a 2.17(3) . . ?
H110a H111b 2.24(3) . . ?
H110b H111b 2.20(4) . . ?
H111a H111b 1.56(4) . . ?
H1aN H1bN 1.44(4) . . ?
H1aN H1aC 2.13(3) . . ?
H1bN H1aC 2.37(3) . . ?
H1bN H1bC 2.20(3) . . ?
H1aC H1bC 1.52(4) . . ?
H1aC H2aC 2.34(3) . . ?
H1bC H2bC 2.32(3) . . ?
H1bC H01b 2.39(5) . . ?
H2aC H2bC 1.55(4) . . ?
H2aC H2bN 2.18(4) . . ?
H2bC H2aN 2.19(4) . . ?
H2bC H2bN 2.39(4) . . ?
H2bC H01a 2.32(4) . '2 567' ?
H2aN H2bN 1.33(4) . . ?
H01a H01b 1.83(4) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
