#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/15/7151579.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_7151579
loop_
_publ_author_name
'Angel Díaz-Ortiz'
'José Elguero'
'Concepción Foces-Foces'
'Antonio de la Hoz'
'Andrés Moreno'
'Sergio Moreno'
'Ana Sánchez-Migallón'
'Gema Valiente'
_publ_section_title
;
 Synthesis, structural determination and dynamic behavior of
 2-chloro-4,6-bis(pyrazolylamino)-1,3,5-triazines
;
_journal_issue                   24
_journal_name_full               'Org. Biomol. Chem.'
_journal_page_first              4451
_journal_page_last               4457
_journal_paper_doi               10.1039/b310693d
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety         'C21 H16 CL1 N9'
_chemical_formula_sum            'C21 H16 Cl N9'
_chemical_formula_weight         429.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.529(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0587(8)
_cell_length_b                   11.2534(11)
_cell_length_c                   22.104(3)
_cell_measurement_reflns_used    74
_cell_measurement_temperature    293
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2
_cell_volume                     1982.4(4)
_computing_cell_refinement       'LSUCRE (Appleman, 1984)'
_computing_data_collection       'Seifert XRD3000-S, 1996'
_computing_data_reduction        'xtal ADDREF DIFDAT ABSCAL SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Four circle diffractometer'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           'Cu K\\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .053
_diffrn_reflns_av_sigmaI/netI    .014
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3374
_diffrn_reflns_reduction_process 'equatorial monochr Lp'
_diffrn_reflns_theta_max         66.94
_diffrn_reflns_theta_min         4.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  100
_exptl_absorpt_coefficient_mu    1.956
_exptl_absorpt_correction_T_max  1.203
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North el al.,1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_density_meas      ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.33
_refine_diff_density_max         .336
_refine_diff_density_min         -.271
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       3690(309)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     '(Zachariasen, 1967)'
_refine_ls_goodness_of_fit_all   .984
_refine_ls_goodness_of_fit_ref   .972
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = k/[(A+B Fo)²(C+D(sinθ)/λ)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .062
_refine_ls_wR_factor_ref         .055
_reflns_d_resolution_high        .838
_reflns_d_resolution_low         10.93
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                2480
_reflns_number_total             3002
_reflns_threshold_expression     'I > 2.00 sig(I )'
_cod_data_source_file            b310693d.txt
_cod_data_source_block           g34
_cod_original_sg_symbol_Hall     -P_2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C21 H16 CL1 N9'
_cod_database_code               7151579
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+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
CL1 .94156(9) .85254(6) .57694(3) .0529(4) Uani ? ? 1.00000 ? ?
N1 .8514(3) .63889(18) .54163(10) .0435(12) Uani ? ? 1.00000 ? ?
C2 .7635(3) .5664(2) .49948(12) .0401(13) Uani ? ? 1.00000 ? ?
N3 .6698(3) .60060(19) .44787(10) .0413(11) Uani ? ? 1.00000 ? ?
C4 .6683(3) .7183(2) .43846(11) .0399(13) Uani ? ? 1.00000 ? ?
N5 .7482(3) .79980(18) .47705(10) .0435(12) Uani ? ? 1.00000 ? ?
C6 .8336(3) .7515(2) .52571(11) .0402(13) Uani ? ? 1.00000 ? ?
N7a .8332(3) .22337(19) .57300(10) .0447(11) Uani ? ? 1.00000 ? ?
N8a .9594(3) .2998(2) .59572(11) .0518(13) Uani ? ? 1.00000 ? ?
C9a 1.0164(4) .2593(3) .65063(14) .0565(17) Uani ? ? 1.00000 ? ?
C10a .9318(4) .1572(3) .66491(16) .0621(18) Uani ? ? 1.00000 ? ?
C11a .8146(4) .1372(2) .61430(15) .0558(16) Uani ? ? 1.00000 ? ?
C12a .7415(3) .2355(2) .51334(13) .0451(14) Uani ? ? 1.00000 ? ?
C13a .7133(3) .3468(2) .48389(13) .0454(14) Uani ? ? 1.00000 ? ?
C14a .6171(4) .3492(3) .42607(14) .0584(17) Uani ? ? 1.00000 ? ?
C15a .5519(4) .2443(3) .39813(15) .068(2) Uani ? ? 1.00000 ? ?
C16a .5827(4) .1362(3) .42692(16) .065(2) Uani ? ? 1.00000 ? ?
C17a .6784(4) .1318(3) .48357(15) .0578(17) Uani ? ? 1.00000 ? ?
N18a .7807(3) .44867(18) .51446(10) .0457(12) Uani ? ? 1.00000 ? ?
N7b .5754(3) .8514(2) .26455(10) .0455(12) Uani ? ? 1.00000 ? ?
N8b .6077(3) .9438(2) .30464(10) .0528(13) Uani ? ? 1.00000 ? ?
C9b .7028(4) 1.0176(3) .27713(16) .0637(18) Uani ? ? 1.00000 ? ?
C10b .7298(4) .9748(3) .22059(17) .070(2) Uani ? ? 1.00000 ? ?
C11b .6472(4) .8689(3) .21349(14) .0595(18) Uani ? ? 1.00000 ? ?
C12b .4753(3) .7527(2) .27811(11) .0422(13) Uani ? ? 1.00000 ? ?
C13b .4857(3) .7070(2) .33721(12) .0402(13) Uani ? ? 1.00000 ? ?
C14b .3880(3) .6075(3) .34631(13) .0491(15) Uani ? ? 1.00000 ? ?
C15b .2848(3) .5564(3) .29738(15) .0569(17) Uani ? ? 1.00000 ? ?
C16b .2741(4) .6033(3) .23954(15) .0609(18) Uani ? ? 1.00000 ? ?
C17b .3687(4) .7030(3) .22980(13) .0549(16) Uani ? ? 1.00000 ? ?
N18b .5857(3) .76429(19) .38603(10) .0438(11) Uani ? ? 1.00000 ? ?
H9a 1.11579 .29915 .68100 .06000 Uiso ? ? 1.00000 ? ?
H10a .95040 .10700 .70588 .06600 Uiso ? ? 1.00000 ? ?
H11a .72267 .06821 .60911 .06200 Uiso ? ? 1.00000 ? ?
H14a .59235 .43144 .40295 .06500 Uiso ? ? 1.00000 ? ?
H15a .47914 .24820 .35380 .07400 Uiso ? ? 1.00000 ? ?
H16a .53361 .05805 .40478 .07400 Uiso ? ? 1.00000 ? ?
H17a .70335 .04890 .50543 .06500 Uiso ? ? 1.00000 ? ?
H18a .85554 .43262 .55526 .04900 Uiso ? ? 1.00000 ? ?
H9b .74961 1.09821 .29714 .07000 Uiso ? ? 1.00000 ? ?
H10b .80180 1.01552 .18958 .07900 Uiso ? ? 1.00000 ? ?
H11b .63845 .81132 .17534 .06500 Uiso ? ? 1.00000 ? ?
H14b .39118 .57151 .39091 .05400 Uiso ? ? 1.00000 ? ?
H15b .21131 .48162 .30518 .05900 Uiso ? ? 1.00000 ? ?
H16b .19707 .56242 .20240 .06700 Uiso ? ? 1.00000 ? ?
H17b .35934 .74040 .18511 .05900 Uiso ? ? 1.00000 ? ?
H18b .59859 .85394 .38066 .04500 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 84 .017 .009 'INTERNATIONAL TABLES FOR X-RAY='
H ? 0 64 0 0 'INTERNATIONAL TABLES FOR X-RAY='
N ? 0 36 .029 .018 'INTERNATIONAL TABLES FOR X-RAY='
CL ? 0 4 .348 .702 'INTERNATIONAL TABLES FOR X-RAY='
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
N18a H18a N8a . . . 136.39(13) ?
N18b H18b N8b . . . 128.46(13) ?
C14a H14a N3 . . . 121.19(17) ?
C14b H14b N3 . . . 108.87(15) ?
C6 N1 C2 . . . 111.7(2) ?
N3 C2 N1 . . . 126.0(2) ?
N3 C2 N18a . . . 120.9(2) ?
N1 C2 N18a . . . 113.1(2) ?
C2 N3 C4 . . . 114.2(2) ?
N3 C4 N5 . . . 125.5(2) ?
N3 C4 N18b . . . 120.3(2) ?
N5 C4 N18b . . . 114.2(2) ?
C6 N5 C4 . . . 112.4(2) ?
N5 C6 N1 . . . 130.0(2) ?
N5 C6 CL1 . . . 114.50(18) ?
N1 C6 CL1 . . . 115.46(18) ?
C11a N7a N8a . . . 110.6(2) ?
C11a N7a C12a . . . 126.9(2) ?
N8a N7a C12a . . . 122.5(2) ?
C9a N8a N7a . . . 105.0(2) ?
H9a C9a N8a . . . 124.3(3) ?
H9a C9a C10a . . . 123.5(3) ?
N8a C9a C10a . . . 112.3(3) ?
H10a C10a C11a . . . 127.1(3) ?
H10a C10a C9a . . . 128.3(3) ?
C11a C10a C9a . . . 104.5(3) ?
H11a C11a N7a . . . 126.3(3) ?
H11a C11a C10a . . . 126.1(3) ?
N7a C11a C10a . . . 107.5(2) ?
C17a C12a C13a . . . 120.0(2) ?
C17a C12a N7a . . . 117.4(2) ?
C13a C12a N7a . . . 122.6(2) ?
C14a C13a N18a . . . 123.4(2) ?
C14a C13a C12a . . . 118.0(2) ?
N18a C13a C12a . . . 118.6(2) ?
H14a C14a C13a . . . 119.8(3) ?
H14a C14a C15a . . . 119.4(3) ?
C13a C14a C15a . . . 120.7(3) ?
H15a C15a C16a . . . 119.9(3) ?
H15a C15a C14a . . . 119.4(3) ?
C16a C15a C14a . . . 120.7(3) ?
H16a C16a C17a . . . 121.1(3) ?
H16a C16a C15a . . . 119.5(3) ?
C17a C16a C15a . . . 119.4(3) ?
H17a C17a C16a . . . 119.5(3) ?
H17a C17a C12a . . . 119.4(3) ?
C16a C17a C12a . . . 121.1(3) ?
H18a N18a C2 . . . 114.2(2) ?
H18a N18a C13a . . . 114.6(2) ?
C2 N18a C13a . . . 131.2(2) ?
C11b N7b N8b . . . 111.5(2) ?
C11b N7b C12b . . . 127.6(2) ?
N8b N7b C12b . . . 121.0(2) ?
C9b N8b N7b . . . 104.2(2) ?
H9b C9b N8b . . . 122.5(3) ?
H9b C9b C10b . . . 125.7(3) ?
N8b C9b C10b . . . 111.8(3) ?
H10b C10b C11b . . . 127.3(3) ?
H10b C10b C9b . . . 127.1(3) ?
C11b C10b C9b . . . 105.6(3) ?
H11b C11b N7b . . . 126.1(3) ?
H11b C11b C10b . . . 126.9(3) ?
N7b C11b C10b . . . 107.0(3) ?
C17b C12b C13b . . . 121.1(2) ?
C17b C12b N7b . . . 117.2(2) ?
C13b C12b N7b . . . 121.7(2) ?
C12b C13b C14b . . . 118.2(2) ?
C12b C13b N18b . . . 119.9(2) ?
C14b C13b N18b . . . 121.8(2) ?
H14b C14b C15b . . . 119.7(3) ?
H14b C14b C13b . . . 120.1(2) ?
C15b C14b C13b . . . 120.2(3) ?
H15b C15b C16b . . . 119.9(3) ?
H15b C15b C14b . . . 119.2(3) ?
C16b C15b C14b . . . 120.9(3) ?
H16b C16b C15b . . . 120.2(3) ?
H16b C16b C17b . . . 120.2(3) ?
C15b C16b C17b . . . 119.6(3) ?
H17b C17b C12b . . . 120.4(3) ?
H17b C17b C16b . . . 119.8(3) ?
C12b C17b C16b . . . 119.9(3) ?
H18b N18b C4 . . . 115.6(2) ?
H18b N18b C13b . . . 114.9(2) ?
C4 N18b C13b . . . 129.5(2) ?
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
N18a H18a . . 1.024(2) ?
N18a N8a . . 2.710(3) ?
H18a N8a . . 1.874(2) ?
N18b H18b . . 1.023(2) ?
N18b N8b . . 2.729(3) ?
H18b N8b . . 1.972(2) ?
C17b H17b . . 1.066(3) ?
C14a H14a . . 1.062(3) ?
C14a N3 . . 2.891(4) ?
H14a N3 . . 2.194(2) ?
C14b H14b . . 1.062(3) ?
C14b N3 . . 2.948(3) ?
H14b N3 . . 2.428(2) ?
CL1 C6 . . 1.743(2) ?
N1 C6 . . 1.317(3) ?
N1 C2 . . 1.356(3) ?
C2 N3 . . 1.328(3) ?
C2 N18a . . 1.368(3) ?
N3 C4 . . 1.340(3) ?
C4 N5 . . 1.350(3) ?
C4 N18b . . 1.351(3) ?
N5 C6 . . 1.306(3) ?
N7a C11a . . 1.355(4) ?
N7a N8a . . 1.369(3) ?
N7a C12a . . 1.419(3) ?
N8a C9a . . 1.314(4) ?
C9a H9a . . 1.065(3) ?
C9a C10a . . 1.396(4) ?
C10a H10a . . 1.059(3) ?
C10a C11a . . 1.371(4) ?
C11a H11a . . 1.068(3) ?
C12a C17a . . 1.397(4) ?
C12a C13a . . 1.415(4) ?
C13a C14a . . 1.393(4) ?
C13a N18a . . 1.399(3) ?
C14a H14a . . 1.062(3) ?
C14a C15a . . 1.398(5) ?
C15a H15a . . 1.065(3) ?
C15a C16a . . 1.379(5) ?
C16a H16a . . 1.054(3) ?
C16a C17a . . 1.371(5) ?
C17a H17a . . 1.056(3) ?
N18a H18a . . 1.024(2) ?
N7b C11b . . 1.356(4) ?
N7b N8b . . 1.366(3) ?
N7b C12b . . 1.431(3) ?
N8b C9b . . 1.336(4) ?
C9b H9b . . 1.054(3) ?
C9b C10b . . 1.386(5) ?
C10b H10b . . 1.065(4) ?
C10b C11b . . 1.363(5) ?
C11b H11b . . 1.057(3) ?
C12b C17b . . 1.386(4) ?
C12b C13b . . 1.395(4) ?
C13b C14b . . 1.401(4) ?
C13b N18b . . 1.404(3) ?
C14b H14b . . 1.062(3) ?
C14b C15b . . 1.387(4) ?
C15b H15b . . 1.058(3) ?
C15b C16b . . 1.374(5) ?
C16b H16b . . 1.058(3) ?
C16b C17b . . 1.391(4) ?
C17b H17b . . 1.066(3) ?
N18b H18b . . 1.023(2) ?
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
? ? ? ? ? ?
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
N18a H18a N8a . . . 1.02 1.87 2.710(3) 136 ?
N18b H18b N8b . . . 1.02 1.97 2.729(3) 128 ?
C14a H14a N3 . . . 1.06 2.19 2.891(4) 121 ?
C14b H14b N3 . . . 1.06 2.43 2.948(3) 109 ?
C17b H17b CL1 1_555 1_555 4_464 1.07 2.78 3.570(3) 131 ?
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
C6 N1 C2 N3 . . . . .2(4) ?
C6 N1 C2 N18a . . . . 179.5(2) ?
C2 N1 C6 CL1 . . . . 179.9(2) ?
C2 N1 C6 N5 . . . . -.7(4) ?
N1 C2 N3 C4 . . . . 1.0(4) ?
N18a C2 N3 C4 . . . . -178.3(2) ?
N1 C2 N18a C13a . . . . -179.5(3) ?
N1 C2 N18a H18a . . . . .8(3) ?
N3 C2 N18a C13a . . . . -.2(4) ?
N3 C2 N18a H18a . . . . -179.9(2) ?
C2 N3 C4 N5 . . . . -1.9(4) ?
C2 N3 C4 N18b . . . . 176.2(2) ?
N3 C4 N5 C6 . . . . 1.5(4) ?
N18b C4 N5 C6 . . . . -176.7(2) ?
N3 C4 N18b C13b . . . . 4.2(4) ?
N3 C4 N18b H18b . . . . -175.0(2) ?
N5 C4 N18b C13b . . . . -177.5(2) ?
N5 C4 N18b H18b . . . . 3.3(3) ?
C4 N5 C6 CL1 . . . . 179.3(2) ?
C4 N5 C6 N1 . . . . -.1(4) ?
C11a N7a N8a C9a . . . . .0(3) ?
C12a N7a N8a C9a . . . . -178.5(2) ?
N8a N7a C11a C10a . . . . -.4(3) ?
N8a N7a C11a H11a . . . . 177.6(3) ?
C12a N7a C11a C10a . . . . 178.0(3) ?
C12a N7a C11a H11a . . . . -4.0(5) ?
N8a N7a C12a C13a . . . . -29.9(4) ?
N8a N7a C12a C17a . . . . 150.0(3) ?
C11a N7a C12a C13a . . . . 151.8(3) ?
C11a N7a C12a C17a . . . . -28.3(4) ?
N7a N8a C9a C10a . . . . .4(3) ?
N7a N8a C9a H9a . . . . -179.7(3) ?
N8a C9a C10a C11a . . . . -.6(4) ?
N8a C9a C10a H10a . . . . -179.1(3) ?
H9a C9a C10a C11a . . . . 179.5(3) ?
H9a C9a C10a H10a . . . . 1.0(6) ?
C9a C10a C11a N7a . . . . .6(4) ?
C9a C10a C11a H11a . . . . -177.4(3) ?
H10a C10a C11a N7a . . . . 179.1(3) ?
H10a C10a C11a H11a . . . . 1.1(6) ?
N7a C12a C13a C14a . . . . -178.0(3) ?
N7a C12a C13a N18a . . . . 1.0(4) ?
C17a C12a C13a C14a . . . . 2.1(4) ?
C17a C12a C13a N18a . . . . -178.9(3) ?
N7a C12a C17a C16a . . . . 177.3(3) ?
N7a C12a C17a H17a . . . . -1.7(4) ?
C13a C12a C17a C16a . . . . -2.9(5) ?
C13a C12a C17a H17a . . . . 178.1(3) ?
C12a C13a C14a C15a . . . . -.4(5) ?
C12a C13a C14a H14a . . . . 179.2(3) ?
N18a C13a C14a C15a . . . . -179.4(3) ?
N18a C13a C14a H14a . . . . .3(5) ?
C12a C13a N18a C2 . . . . -174.5(3) ?
C12a C13a N18a H18a . . . . 5.2(4) ?
C14a C13a N18a C2 . . . . 4.5(5) ?
C14a C13a N18a H18a . . . . -175.8(3) ?
C13a C14a C15a C16a . . . . -.7(5) ?
C13a C14a C15a H15a . . . . -179.7(3) ?
H14a C14a C15a C16a . . . . 179.7(3) ?
H14a C14a C15a H15a . . . . .6(5) ?
C14a C15a C16a C17a . . . . .0(5) ?
C14a C15a C16a H16a . . . . -179.2(3) ?
H15a C15a C16a C17a . . . . 179.1(3) ?
H15a C15a C16a H16a . . . . -.1(6) ?
C15a C16a C17a C12a . . . . 1.7(5) ?
C15a C16a C17a H17a . . . . -179.3(3) ?
H16a C16a C17a C12a . . . . -179.0(3) ?
H16a C16a C17a H17a . . . . -.0(6) ?
C11b N7b N8b C9b . . . . -.7(3) ?
C12b N7b N8b C9b . . . . 180.0(2) ?
N8b N7b C11b C10b . . . . .6(3) ?
N8b N7b C11b H11b . . . . -178.6(3) ?
C12b N7b C11b C10b . . . . 179.8(3) ?
C12b N7b C11b H11b . . . . .6(5) ?
N8b N7b C12b C13b . . . . -37.9(3) ?
N8b N7b C12b C17b . . . . 143.0(3) ?
C11b N7b C12b C13b . . . . 143.0(3) ?
C11b N7b C12b C17b . . . . -36.2(4) ?
N7b N8b C9b C10b . . . . .6(3) ?
N7b N8b C9b H9b . . . . -179.5(3) ?
N8b C9b C10b C11b . . . . -.3(4) ?
N8b C9b C10b H10b . . . . -179.4(3) ?
H9b C9b C10b C11b . . . . 179.9(3) ?
H9b C9b C10b H10b . . . . .8(6) ?
C9b C10b C11b N7b . . . . -.2(3) ?
C9b C10b C11b H11b . . . . 179.0(3) ?
H10b C10b C11b N7b . . . . 178.9(3) ?
H10b C10b C11b H11b . . . . -1.9(6) ?
N7b C12b C13b C14b . . . . -177.7(2) ?
N7b C12b C13b N18b . . . . 5.5(4) ?
C17b C12b C13b C14b . . . . 1.4(4) ?
C17b C12b C13b N18b . . . . -175.4(2) ?
N7b C12b C17b C16b . . . . 176.9(3) ?
N7b C12b C17b H17b . . . . -2.6(4) ?
C13b C12b C17b C16b . . . . -2.2(4) ?
C13b C12b C17b H17b . . . . 178.2(3) ?
C12b C13b C14b C15b . . . . .3(4) ?
C12b C13b C14b H14b . . . . -178.8(2) ?
N18b C13b C14b C15b . . . . 177.0(2) ?
N18b C13b C14b H14b . . . . -2.0(4) ?
C12b C13b N18b C4 . . . . -150.3(3) ?
C12b C13b N18b H18b . . . . 28.9(3) ?
C14b C13b N18b C4 . . . . 33.0(4) ?
C14b C13b N18b H18b . . . . -147.8(2) ?
C13b C14b C15b C16b . . . . -1.1(4) ?
C13b C14b C15b H15b . . . . -179.6(3) ?
H14b C14b C15b C16b . . . . 177.9(3) ?
H14b C14b C15b H15b . . . . -.6(4) ?
C14b C15b C16b C17b . . . . .3(5) ?
C14b C15b C16b H16b . . . . 178.6(3) ?
H15b C15b C16b C17b . . . . 178.8(3) ?
H15b C15b C16b H16b . . . . -2.9(5) ?
C15b C16b C17b C12b . . . . 1.3(5) ?
C15b C16b C17b H17b . . . . -179.1(3) ?
H16b C16b C17b C12b . . . . -176.9(3) ?
H16b C16b C17b H17b . . . . 2.6(5) ?
loop_
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1 ChemSpider 9525828
