#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/19/4301928.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_4301928
loop_
_publ_author_name
'Pedro Adão'
'João Costa Pessoa'
'Rui T. Henriques'
'Maxim L. Kuznetsov'
'Fernando Avecilla'
'Mannar R. Maurya'
'Umesh Kumar'
'Isabel Correia'
_publ_contact_author_address
;
Centro Quimica Estrutural
Instituto Superior Tecnico, TU Lisbon
Av. Rovisco Pais, 1049-001
LISBOA, Portugal
;
_publ_contact_author_email       joao.pessoa@mail.ist.utl.pt
_publ_contact_author_name        'Costa--Pessoa, João'
_publ_section_title
;
Synthesis, Characterization, and Application of Vanadium-Salan Complexes
in Oxygen Transfer Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3542
_journal_page_last               3561
_journal_paper_doi               10.1021/ic8017985
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C20 H28 N2 O2, C3 H8 O, H2 O, 2(Cl)'
_chemical_formula_sum            'C23 H38 Cl2 N2 O4'
_chemical_formula_weight         477.45
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.3800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0813(4)
_cell_length_b                   16.0307(7)
_cell_length_c                   9.8496(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1273.27(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9352
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.9258
_exptl_absorpt_correction_T_min  0.8878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         4337
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0341
_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)+(0.0551P)²+0.7346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                4232
_reflns_number_total             4337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8017985_si_002_2.cif
_cod_data_source_block           1c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1273.27(9)
_cod_original_sg_symbol_Hall     P2yb
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4301928
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Cl1 Cl 0.23605(6) 0.18097(4) 0.52971(6) 0.02078(12) Uani 1 1 d . . .
O1 O 0.1644(2) 0.56377(13) 0.5401(2) 0.0272(4) Uani 1 1 d . . .
H1O H 0.171(5) 0.606(3) 0.499(4) 0.040(10) Uiso 1 1 d . . .
N1 N 0.0674(2) 0.34953(13) 0.5288(2) 0.0157(4) Uani 1 1 d . . .
H1NB H 0.130(4) 0.315(2) 0.532(3) 0.022(8) Uiso 1 1 d . . .
H1NA H -0.005(5) 0.326(3) 0.551(4) 0.047(11) Uiso 1 1 d . . .
C1 C 0.3053(3) 0.51958(16) 0.5728(3) 0.0199(4) Uani 1 1 d . . .
O1S O 0.1558(2) 0.66129(13) 0.9466(3) 0.0334(5) Uani 1 1 d . . .
H1OS H 0.218(6) 0.664(4) 1.042(6) 0.077(15) Uiso 1 1 d . . .
C1S C -0.0358(5) 0.5631(3) 0.9540(7) 0.0734(14) Uani 1 1 d . . .
H1S1 H 0.0036 0.5640 1.0626 0.110 Uiso 1 1 calc R . .
H1S2 H -0.0856 0.5099 0.9142 0.110 Uiso 1 1 calc R . .
H1S3 H -0.1167 0.6063 0.9073 0.110 Uiso 1 1 calc R . .
Cl2 Cl 0.17740(6) 0.73999(3) 0.41044(5) 0.01777(11) Uani 1 1 d . . .
O2 O 0.0243(2) 0.30184(12) -0.08034(18) 0.0218(3) Uani 1 1 d . . .
H2O H -0.031(4) 0.276(3) -0.166(4) 0.033(9) Uiso 1 1 d . . .
N2 N 0.0432(2) 0.28313(13) 0.2338(2) 0.0158(4) Uani 1 1 d . . .
H2NB H 0.005(3) 0.2514(19) 0.161(3) 0.008(6) Uiso 1 1 d . . .
H2NA H 0.098(4) 0.252(3) 0.319(4) 0.033(8) Uiso 1 1 d . . .
C2 C 0.4328(3) 0.55053(18) 0.5459(3) 0.0277(5) Uani 1 1 d . . .
H2 H 0.420(4) 0.607(3) 0.511(4) 0.039(10) Uiso 1 1 d . . .
O2W O 0.6150(2) 0.19464(15) 0.7650(2) 0.0310(5) Uani 1 1 d . . .
H2AW H 0.511(4) 0.190(3) 0.704(4) 0.033(8) Uiso 1 1 d . . .
H2BW H 0.663(4) 0.210(3) 0.713(4) 0.038(9) Uiso 1 1 d . . .
C2S C 0.1004(4) 0.5764(2) 0.9208(6) 0.0559(11) Uani 1 1 d . . .
H2S H 0.0537 0.5685 0.8100 0.067 Uiso 1 1 calc R . .
C3S C 0.2449(4) 0.51746(19) 0.9889(3) 0.0291(6) Uani 1 1 d . . .
H3SB H 0.191(5) 0.460(3) 0.972(5) 0.049(11) Uiso 1 1 d . . .
H3SC H 0.294(6) 0.523(4) 1.084(6) 0.071(15) Uiso 1 1 d . . .
H3SA H 0.317(5) 0.526(3) 0.935(5) 0.062(13) Uiso 1 1 d . . .
C3 C 0.5733(4) 0.5022(2) 0.5817(4) 0.0328(6) Uani 1 1 d . . .
H3 H 0.663(4) 0.524(3) 0.566(4) 0.035(9) Uiso 1 1 d . . .
C4 C 0.5877(3) 0.42311(19) 0.6444(4) 0.0314(6) Uani 1 1 d . . .
H4 H 0.683(4) 0.390(2) 0.667(4) 0.028(8) Uiso 1 1 d . . .
C5 C 0.4604(3) 0.39231(17) 0.6716(3) 0.0238(5) Uani 1 1 d . . .
H5 H 0.463(4) 0.339(3) 0.719(4) 0.035(9) Uiso 1 1 d . . .
C6 C 0.3179(3) 0.43974(15) 0.6357(2) 0.0176(4) Uani 1 1 d . . .
C7 C 0.1789(3) 0.40452(16) 0.6604(2) 0.0181(4) Uani 1 1 d . . .
H7A H 0.222(3) 0.366(2) 0.751(3) 0.016(7) Uiso 1 1 d . . .
H7B H 0.108(4) 0.446(3) 0.662(4) 0.029(8) Uiso 1 1 d . . .
C8 C -0.0278(3) 0.39382(15) 0.3775(2) 0.0157(4) Uani 1 1 d . . .
H8 H 0.054(4) 0.430(2) 0.366(3) 0.020(7) Uiso 1 1 d . . .
C9 C -0.1701(3) 0.44363(17) 0.3812(3) 0.0218(5) Uani 1 1 d . . .
H9A H -0.252(3) 0.4091(19) 0.399(3) 0.010(6) Uiso 1 1 d . . .
H9B H -0.109(5) 0.481(3) 0.469(5) 0.047(11) Uiso 1 1 d . . .
C10 C -0.2740(3) 0.48641(19) 0.2276(3) 0.0258(5) Uani 1 1 d . . .
H10B H -0.208(3) 0.524(2) 0.209(3) 0.014(7) Uiso 1 1 d . . .
H10A H -0.352(5) 0.523(3) 0.243(5) 0.061(13) Uiso 1 1 d . . .
C11 C -0.3463(3) 0.42184(18) 0.0998(3) 0.0269(5) Uani 1 1 d . . .
H11A H -0.4100 0.4498 0.0027 0.032 Uiso 1 1 calc R . .
H11B H -0.4205 0.3850 0.1176 0.032 Uiso 1 1 calc R . .
C12 C -0.2076(3) 0.37070(19) 0.0932(3) 0.0240(5) Uani 1 1 d . . .
H12A H -0.151(4) 0.409(2) 0.064(3) 0.021(7) Uiso 1 1 d . . .
H12B H -0.253(4) 0.330(2) 0.022(3) 0.021(7) Uiso 1 1 d . . .
C13 C -0.0946(3) 0.32988(15) 0.2481(2) 0.0171(4) Uani 1 1 d . . .
H13 H -0.152(3) 0.285(2) 0.274(3) 0.012(6) Uiso 1 1 d . . .
C14 C 0.1781(3) 0.33447(16) 0.2258(2) 0.0174(4) Uani 1 1 d . . .
H14B H 0.253(3) 0.3529(18) 0.330(3) 0.007(6) Uiso 1 1 d . . .
H14A H 0.128(3) 0.383(2) 0.167(3) 0.014(6) Uiso 1 1 d . . .
C15 C 0.2641(3) 0.28399(15) 0.1540(2) 0.0172(4) Uani 1 1 d . . .
C16 C 0.4239(3) 0.25196(18) 0.2392(2) 0.0224(5) Uani 1 1 d . . .
H16 H 0.483(4) 0.262(2) 0.354(4) 0.026(8) Uiso 1 1 d . . .
C17 C 0.4990(3) 0.20543(18) 0.1694(3) 0.0248(5) Uani 1 1 d . . .
H17 H 0.617(4) 0.184(2) 0.236(3) 0.026(7) Uiso 1 1 d . . .
C18 C 0.4138(3) 0.19045(18) 0.0129(3) 0.0230(5) Uani 1 1 d . . .
H18 H 0.461(3) 0.159(2) -0.036(3) 0.019(7) Uiso 1 1 d . . .
C19 C 0.2541(3) 0.22119(16) -0.0744(2) 0.0199(5) Uani 1 1 d . . .
H19 H 0.199(3) 0.2095(18) -0.177(3) 0.009(6) Uiso 1 1 d . . .
C20 C 0.1803(3) 0.26815(15) -0.0035(2) 0.0165(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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1O 106(3) . . ?
C7 N1 C8 115.22(19) . . ?
C7 N1 H1NB 101(2) . . ?
C8 N1 H1NB 117(2) . . ?
C7 N1 H1NA 109(3) . . ?
C8 N1 H1NA 107(3) . . ?
H1NB N1 H1NA 107(4) . . ?
O1 C1 C2 122.8(2) . . ?
O1 C1 C6 117.0(2) . . ?
C2 C1 C6 120.2(2) . . ?
C2S O1S H1OS 105(4) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C20 O2 H2O 110(2) . . ?
C14 N2 C13 117.33(19) . . ?
C14 N2 H2NB 108.9(18) . . ?
C13 N2 H2NB 110.5(17) . . ?
C14 N2 H2NA 104(2) . . ?
C13 N2 H2NA 108(2) . . ?
H2NB N2 H2NA 108(3) . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 116(2) . . ?
C3 C2 H2 124(2) . . ?
H2AW O2W H2BW 108(3) . . ?
O1S C2S C1S 111.8(3) . . ?
O1S C2S C3S 110.8(2) . . ?
C1S C2S C3S 118.2(4) . . ?
O1S C2S H2S 104.9 . . ?
C1S C2S H2S 104.9 . . ?
C3S C2S H2S 104.9 . . ?
C2S C3S H3SB 104(2) . . ?
C2S C3S H3SC 110(4) . . ?
H3SB C3S H3SC 104(5) . . ?
C2S C3S H3SA 108(3) . . ?
H3SB C3S H3SA 114(4) . . ?
H3SC C3S H3SA 116(4) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119(2) . . ?
C2 C3 H3 120(2) . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 121(2) . . ?
C5 C4 H4 120(2) . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 125(2) . . ?
C6 C5 H5 114(2) . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 C7 120.2(2) . . ?
C1 C6 C7 120.7(2) . . ?
C6 C7 N1 111.24(17) . . ?
C6 C7 H7A 111.3(16) . . ?
N1 C7 H7A 103.6(18) . . ?
C6 C7 H7B 112(2) . . ?
N1 C7 H7B 103(2) . . ?
H7A C7 H7B 114(3) . . ?
N1 C8 C13 109.57(19) . . ?
N1 C8 C9 109.09(17) . . ?
C13 C8 C9 110.73(18) . . ?
N1 C8 H8 105.6(17) . . ?
C13 C8 H8 109.6(17) . . ?
C9 C8 H8 112.1(19) . . ?
C10 C9 C8 110.7(2) . . ?
C10 C9 H9A 104.6(15) . . ?
C8 C9 H9A 114.6(16) . . ?
C10 C9 H9B 116(3) . . ?
C8 C9 H9B 102(2) . . ?
H9A C9 H9B 110(3) . . ?
C11 C10 C9 110.4(2) . . ?
C11 C10 H10B 110.4(18) . . ?
C9 C10 H10B 108.9(17) . . ?
C11 C10 H10A 118(3) . . ?
C9 C10 H10A 106(3) . . ?
H10B C10 H10A 103(4) . . ?
C10 C11 C12 110.4(2) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 111.9(2) . . ?
C11 C12 H12A 104(2) . . ?
C13 C12 H12A 112.2(19) . . ?
C11 C12 H12B 109.3(19) . . ?
C13 C12 H12B 109(2) . . ?
H12A C12 H12B 110(3) . . ?
N2 C13 C8 112.35(17) . . ?
N2 C13 C12 108.71(17) . . ?
C8 C13 C12 111.7(2) . . ?
N2 C13 H13 102.8(16) . . ?
C8 C13 H13 109.1(15) . . ?
C12 C13 H13 111.9(15) . . ?
C15 C14 N2 109.89(19) . . ?
C15 C14 H14B 113.3(14) . . ?
N2 C14 H14B 107.3(15) . . ?
C15 C14 H14A 111.2(16) . . ?
N2 C14 H14A 107.7(16) . . ?
H14B C14 H14A 107(2) . . ?
C16 C15 C20 118.9(2) . . ?
C16 C15 C14 122.31(19) . . ?
C20 C15 C14 118.78(19) . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 120.4(18) . . ?
C15 C16 H16 118.8(18) . . ?
C16 C17 C18 119.5(2) . . ?
C16 C17 H17 118.3(17) . . ?
C18 C17 H17 122.2(17) . . ?
C17 C18 C19 120.9(2) . . ?
C17 C18 H18 121.0(17) . . ?
C19 C18 H18 118.1(17) . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 H19 121.0(16) . . ?
C18 C19 H19 119.9(16) . . ?
O2 C20 C19 123.32(19) . . ?
O2 C20 C15 115.88(19) . . ?
C19 C20 C15 120.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.366(3) . ?
O1 H1O 0.81(4) . ?
N1 C7 1.508(3) . ?
N1 C8 1.513(3) . ?
N1 H1NB 0.79(4) . ?
N1 H1NA 0.87(4) . ?
C1 C2 1.392(3) . ?
C1 C6 1.404(3) . ?
O1S C2S 1.432(4) . ?
O1S H1OS 0.85(5) . ?
C1S C2S 1.434(6) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
O2 C20 1.373(3) . ?
O2 H2O 0.87(4) . ?
N2 C14 1.508(3) . ?
N2 C13 1.520(3) . ?
N2 H2NB 0.82(3) . ?
N2 H2NA 0.90(4) . ?
C2 C3 1.393(4) . ?
C2 H2 0.95(4) . ?
O2W H2AW 0.86(3) . ?
O2W H2BW 0.84(4) . ?
C2S C3S 1.502(4) . ?
C2S H2S 0.9800 . ?
C3S H3SB 1.02(5) . ?
C3S H3SC 0.84(5) . ?
C3S H3SA 1.02(5) . ?
C3 C4 1.389(4) . ?
C3 H3 0.96(4) . ?
C4 C5 1.392(4) . ?
C4 H4 0.95(3) . ?
C5 C6 1.399(3) . ?
C5 H5 0.97(4) . ?
C6 C7 1.501(3) . ?
C7 H7A 1.00(3) . ?
C7 H7B 0.93(4) . ?
C8 C13 1.527(3) . ?
C8 C9 1.534(3) . ?
C8 H8 0.99(3) . ?
C9 C10 1.529(3) . ?
C9 H9A 1.01(3) . ?
C9 H9B 0.99(4) . ?
C10 C11 1.526(4) . ?
C10 H10B 0.93(3) . ?
C10 H10A 0.98(5) . ?
C11 C12 1.529(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.539(3) . ?
C12 H12A 0.93(3) . ?
C12 H12B 0.90(3) . ?
C13 H13 0.99(3) . ?
C14 C15 1.507(3) . ?
C14 H14B 0.98(2) . ?
C14 H14A 0.95(3) . ?
C15 C16 1.398(3) . ?
C15 C20 1.402(3) . ?
C16 C17 1.388(4) . ?
C16 H16 1.01(3) . ?
C17 C18 1.391(3) . ?
C17 H17 1.03(3) . ?
C18 C19 1.393(3) . ?
C18 H18 0.93(3) . ?
C19 C20 1.391(3) . ?
C19 H19 0.91(3) . ?
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
O1 H1O Cl2 0.81(4) 2.33(5) 3.125(2) 170(4) .
N1 H1NB Cl1 0.79(4) 2.35(4) 3.104(2) 160(3) .
N1 H1NA Cl2 0.87(4) 2.24(4) 3.100(2) 168(4) 2_546
O1S H1OS O2W 0.85(5) 1.87(5) 2.693(3) 164(6) 2_657
O2 H2O Cl2 0.87(4) 2.22(4) 3.0711(17) 166(4) 2_545
N2 H2NB O1S 0.82(3) 1.98(3) 2.699(3) 147(2) 2_546
N2 H2NB O2 0.82(3) 2.59(3) 3.034(2) 115(2) .
N2 H2NA Cl1 0.90(4) 2.19(4) 3.090(2) 178(3) .
O2W H2AW Cl1 0.86(3) 2.29(3) 3.1506(19) 177(3) .
O2W H2BW Cl2 0.84(4) 2.33(4) 3.172(2) 172(4) 2_646
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -180.0(3) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C4 C5 C6 C7 177.8(2) . . . . ?
O1 C1 C6 C5 -179.7(2) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
O1 C1 C6 C7 1.9(3) . . . . ?
C2 C1 C6 C7 -178.0(2) . . . . ?
C5 C6 C7 N1 -82.5(3) . . . . ?
C1 C6 C7 N1 95.9(3) . . . . ?
C8 N1 C7 C6 -65.6(3) . . . . ?
C7 N1 C8 C13 163.84(17) . . . . ?
C7 N1 C8 C9 -74.8(2) . . . . ?
N1 C8 C9 C10 -177.6(2) . . . . ?
C13 C8 C9 C10 -56.9(3) . . . . ?
C8 C9 C10 C11 59.3(3) . . . . ?
C9 C10 C11 C12 -58.0(3) . . . . ?
C10 C11 C12 C13 55.1(3) . . . . ?
C14 N2 C13 C8 -51.0(2) . . . . ?
C14 N2 C13 C12 73.2(2) . . . . ?
N1 C8 C13 N2 -63.4(2) . . . . ?
C9 C8 C13 N2 176.21(18) . . . . ?
N1 C8 C13 C12 174.13(18) . . . . ?
C9 C8 C13 C12 53.7(3) . . . . ?
C11 C12 C13 N2 -177.9(2) . . . . ?
C11 C12 C13 C8 -53.4(3) . . . . ?
C13 N2 C14 C15 -158.66(17) . . . . ?
N2 C14 C15 C16 -106.9(3) . . . . ?
N2 C14 C15 C20 72.7(3) . . . . ?
C20 C15 C16 C17 0.2(4) . . . . ?
C14 C15 C16 C17 179.7(2) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C18 C19 C20 O2 179.2(2) . . . . ?
C18 C19 C20 C15 -0.6(4) . . . . ?
C16 C15 C20 O2 -179.6(2) . . . . ?
C14 C15 C20 O2 0.8(3) . . . . ?
C16 C15 C20 C19 0.2(4) . . . . ?
C14 C15 C20 C19 -179.4(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660717
2 PubChem 139126617
