#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/63/2226368.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226368
loop_
_publ_author_name
'Zhong, Kai-Long'
'Cui, Jiang-Dong'
_publ_section_title
;
 Bis(1,10-phenanthroline-κ²N,N')(sulfato-κ²O,O')cadmium(II)
 propane-1,3-diol solvate
;
_journal_coeditor_code           BQ2222
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m817
_journal_page_last               m818
_journal_paper_doi               10.1107/S1600536810022518
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (S O4) (C12 H8 N2)2], C3 H8 O2'
_chemical_formula_moiety         'C24 H16 Cd N4 O4 S, C3 H8 O2'
_chemical_formula_sum            'C27 H24 Cd N4 O6 S'
_chemical_formula_weight         644.98
_chemical_name_systematic
;
Bis(1,10-phenanthroline-κ²N,N')(sulfato-
κ²O,O')cadmium(II) propane-1,3-diol solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 123.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.854(4)
_cell_length_b                   12.520(3)
_cell_length_c                   13.519(3)
_cell_measurement_reflns_used    3776
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      3.1089
_cell_volume                     2534.1(13)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω 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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8349
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.8256
_exptl_absorpt_correction_T_min  0.6914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.652
_refine_ls_extinction_coef       0.0053(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2880
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0280
_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)+(0.0391P)²+2.1837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                2683
_reflns_number_total             2880
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bq2222.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226368
_cod_database_fobs_code          2226368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.5000 0.174163(16) 0.2500 0.02229(10) Uani d SU 1 . .
S S1 0.5000 -0.06039(5) 0.2500 0.01961(16) Uani d S 1 . .
O O1 0.51467(11) 0.01117(13) 0.34685(14) 0.0300(3) Uani d U 1 . .
O O2 0.57895(10) -0.12744(13) 0.29112(15) 0.0306(4) Uani d . 1 . .
N N1 0.39140(11) 0.29051(15) 0.10875(16) 0.0222(4) Uani d . 1 . .
N N2 0.40091(11) 0.21462(15) 0.30577(17) 0.0234(4) Uani d . 1 . .
C C7 0.27252(14) 0.31996(16) 0.2610(2) 0.0237(4) Uani d . 1 . .
C C9 0.34479(16) 0.2062(2) 0.4312(2) 0.0306(5) Uani d . 1 . .
H H9A 0.3498 0.1780 0.4982 0.037 Uiso calc R 1 . .
C C2 0.32079(15) 0.39930(19) -0.0655(2) 0.0295(5) Uani d . 1 . .
H H2A 0.3194 0.4232 -0.1316 0.035 Uiso calc R 1 . .
C C8 0.27880(15) 0.27765(19) 0.3615(2) 0.0290(5) Uani d . 1 . .
H H8A 0.2381 0.2983 0.3806 0.035 Uiso calc R 1 . .
C C10 0.40478(16) 0.17602(17) 0.4000(2) 0.0275(5) Uani d . 1 . .
H H10A 0.4493 0.1268 0.4472 0.033 Uiso calc R 1 . .
C C6 0.20366(14) 0.39348(18) 0.1827(2) 0.0282(5) Uani d . 1 . .
H H6A 0.1619 0.4159 0.1991 0.034 Uiso calc R 1 . .
C C11 0.33584(13) 0.28613(16) 0.23634(19) 0.0207(4) Uani d . 1 . .
C C5 0.19881(15) 0.43057(17) 0.0856(2) 0.0272(5) Uani d . 1 . .
H H5A 0.1534 0.4777 0.0357 0.033 Uiso calc R 1 . .
C C4 0.26246(13) 0.39846(17) 0.05810(19) 0.0232(4) Uani d . 1 . .
C C3 0.25909(15) 0.43470(18) -0.0429(2) 0.0283(5) Uani d . 1 . .
H H3A 0.2150 0.4826 -0.0941 0.034 Uiso calc R 1 . .
C C1 0.38597(16) 0.32669(17) 0.0124(2) 0.0268(5) Uani d . 1 . .
H H1A 0.4274 0.3025 -0.0039 0.032 Uiso calc R 1 . .
C C12 0.33059(14) 0.32544(15) 0.13234(19) 0.0204(4) Uani d . 1 . .
C C14 0.5000 -0.4518(3) 0.2500 0.0452(10) Uani d S 1 . .
O O3 0.55944(17) -0.32203(16) 0.1763(2) 0.0548(6) Uani d D 1 . .
H H3B 0.5502 -0.2607 0.1883 0.082 Uiso calc R 1 A 1
C C13' 0.5787(6) -0.3855(7) 0.2714(7) 0.084(2) Uiso d PD 0.50 B 2
H H13A 0.5986 -0.3401 0.3396 0.101 Uiso calc PR 0.50 B 2
H H13B 0.6276 -0.4330 0.2897 0.101 Uiso calc PR 0.50 B 2
C C13 0.4872(3) -0.3854(4) 0.1485(4) 0.0295(10) Uiso d PD 0.50 B 1
H H13E 0.4749 -0.4329 0.0846 0.035 Uiso calc PR 0.50 B 1
H H13C 0.4354 -0.3400 0.1201 0.035 Uiso calc PR 0.50 B 1
H H14A 0.4484 -0.4976 0.2216 0.035 Uiso d R 1 . .
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'
Cd Cd -0.8075 1.2024 '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'
Q Q 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Cd1 N2 2_655 . 154.84(9) ?
N2 Cd1 N1 2_655 2_655 72.00(7) ?
N2 Cd1 N1 . 2_655 92.19(7) ?
N2 Cd1 N1 2_655 . 92.19(7) ?
N2 Cd1 N1 . . 72.00(7) y
N1 Cd1 N1 2_655 . 103.15(9) ?
N2 Cd1 O1 2_655 2_655 83.26(6) ?
N2 Cd1 O1 . 2_655 119.60(6) ?
N1 Cd1 O1 2_655 2_655 141.41(6) ?
N1 Cd1 O1 . 2_655 107.02(6) ?
N2 Cd1 O1 2_655 . 119.60(6) ?
N2 Cd1 O1 . . 83.26(6) ?
N1 Cd1 O1 2_655 . 107.02(6) ?
N1 Cd1 O1 . . 141.41(6) ?
O1 Cd1 O1 2_655 . 60.38(8) y
N2 Cd1 S1 2_655 . 102.58(5) ?
N2 Cd1 S1 . . 102.58(5) ?
N1 Cd1 S1 2_655 . 128.42(5) ?
N1 Cd1 S1 . . 128.42(5) ?
O1 Cd1 S1 2_655 . 30.19(4) ?
O1 Cd1 S1 . . 30.19(4) ?
O2 S1 O2 2_655 . 110.10(14) y
O2 S1 O1 2_655 . 110.53(10) ?
O2 S1 O1 . . 109.85(10) ?
O2 S1 O1 2_655 2_655 109.85(10) ?
O2 S1 O1 . 2_655 110.53(10) ?
O1 S1 O1 . 2_655 105.92(14) y
O2 S1 Cd1 2_655 . 124.95(7) ?
O2 S1 Cd1 . . 124.95(7) ?
O1 S1 Cd1 . . 52.96(7) ?
O1 S1 Cd1 2_655 . 52.96(7) ?
S1 O1 Cd1 . . 96.85(8) ?
C1 N1 C12 . . 118.56(19) ?
C1 N1 Cd1 . . 126.53(15) ?
C12 N1 Cd1 . . 114.87(14) ?
C10 N2 C11 . . 118.73(19) ?
C10 N2 Cd1 . . 125.46(15) ?
C11 N2 Cd1 . . 115.78(14) ?
C8 C7 C11 . . 117.7(2) ?
C8 C7 C6 . . 122.7(2) ?
C11 C7 C6 . . 119.6(2) ?
C8 C9 C10 . . 118.8(2) ?
C8 C9 H9A . . 120.6 ?
C10 C9 H9A . . 120.6 ?
C3 C2 C1 . . 119.0(2) ?
C3 C2 H2A . . 120.5 ?
C1 C2 H2A . . 120.5 ?
C9 C8 C7 . . 119.9(2) ?
C9 C8 H8A . . 120.1 ?
C7 C8 H8A . . 120.1 ?
N2 C10 C9 . . 122.8(2) ?
N2 C10 H10A . . 118.6 ?
C9 C10 H10A . . 118.6 ?
C5 C6 C7 . . 120.8(2) ?
C5 C6 H6A . . 119.6 ?
C7 C6 H6A . . 119.6 ?
N2 C11 C7 . . 122.0(2) ?
N2 C11 C12 . . 118.37(18) ?
C7 C11 C12 . . 119.60(19) ?
C6 C5 C4 . . 121.1(2) ?
C6 C5 H5A . . 119.5 ?
C4 C5 H5A . . 119.5 ?
C3 C4 C12 . . 117.6(2) ?
C3 C4 C5 . . 122.7(2) ?
C12 C4 C5 . . 119.7(2) ?
C2 C3 C4 . . 119.9(2) ?
C2 C3 H3A . . 120.1 ?
C4 C3 H3A . . 120.1 ?
N1 C1 C2 . . 123.0(2) ?
N1 C1 H1A . . 118.5 ?
C2 C1 H1A . . 118.5 ?
N1 C12 C4 . . 122.0(2) ?
N1 C12 C11 . . 118.83(18) ?
C4 C12 C11 . . 119.14(19) ?
C13 C14 C13 2_655 . 113.3(4) y
C13 C14 C13' 2_655 . 82.0(4) ?
C13 C14 C13' . . 62.5(4) ?
C13 C14 C13' 2_655 2_655 62.5(4) ?
C13 C14 C13' . 2_655 82.0(4) ?
C13' C14 C13' . 2_655 113.7(8) ?
C13 C14 H14A 2_655 . 109.0 ?
C13 C14 H14A . . 109.0 ?
C13' C14 H14A . . 168.7 ?
C13' C14 H14A 2_655 . 70.5 ?
C13 O3 C13' . . 69.3(4) ?
C13 O3 H3B . . 109.5 ?
C13' O3 H3B . . 109.2 ?
O3 C13' C14 . . 113.6(6) ?
O3 C13' H13A . . 108.8 ?
C14 C13' H13A . . 108.8 ?
O3 C13' H13B . . 108.8 ?
C14 C13' H13B . . 108.8 ?
H13A C13' H13B . . 107.7 ?
O3 C13 C14 . . 114.3(3) y
O3 C13 H13E . . 108.7 ?
C14 C13 H13E . . 108.7 ?
O3 C13 H13C . . 108.7 ?
C14 C13 H13C . . 108.7 ?
H13E C13 H13C . . 107.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N2 2_655 2.3255(19) ?
Cd1 N2 . 2.3255(19) y
Cd1 N1 2_655 2.344(2) ?
Cd1 N1 . 2.3439(19) y
Cd1 O1 2_655 2.3608(17) ?
Cd1 O1 . 2.3608(17) y
Cd1 S1 . 2.9366(10) ?
S1 O2 2_655 1.4652(16) ?
S1 O2 . 1.4652(16) y
S1 O1 . 1.4873(17) y
S1 O1 2_655 1.4873(17) ?
N1 C1 . 1.332(3) ?
N1 C12 . 1.360(3) ?
N2 C10 . 1.328(3) ?
N2 C11 . 1.358(3) ?
C7 C8 . 1.405(3) ?
C7 C11 . 1.407(3) ?
C7 C6 . 1.436(3) ?
C9 C8 . 1.367(3) ?
C9 C10 . 1.400(3) ?
C9 H9A . 0.9300 ?
C2 C3 . 1.367(3) ?
C2 C1 . 1.398(3) ?
C2 H2A . 0.9300 ?
C8 H8A . 0.9300 ?
C10 H10A . 0.9300 ?
C6 C5 . 1.351(3) ?
C6 H6A . 0.9300 ?
C11 C12 . 1.444(3) ?
C5 C4 . 1.432(3) ?
C5 H5A . 0.9300 ?
C4 C3 . 1.409(3) ?
C4 C12 . 1.412(3) ?
C3 H3A . 0.9300 ?
C1 H1A . 0.9300 ?
C14 C13 2_655 1.512(5) ?
C14 C13 . 1.512(5) y
C14 C13' . 1.518(9) ?
C14 C13' 2_655 1.518(9) ?
C14 H14A . 0.9699 ?
O3 C13 . 1.380(5) y
O3 C13' . 1.385(7) ?
O3 H3B . 0.8200 ?
C13' H13A . 0.9700 ?
C13' H13B . 0.9700 ?
C13 H13E . 0.9700 ?
C13 H13C . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3B O2 . 0.82 2.05 2.806(3) 153.3
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
N2 Cd1 S1 O2 2_655 . . 2_655 -140.99(10) ?
N2 Cd1 S1 O2 . . . 2_655 39.01(10) ?
N1 Cd1 S1 O2 2_655 . . 2_655 142.14(10) ?
N1 Cd1 S1 O2 . . . 2_655 -37.86(10) ?
O1 Cd1 S1 O2 2_655 . . 2_655 -89.51(12) ?
O1 Cd1 S1 O2 . . . 2_655 90.49(12) ?
N2 Cd1 S1 O2 2_655 . . . 39.01(10) ?
N2 Cd1 S1 O2 . . . . -140.99(10) ?
N1 Cd1 S1 O2 2_655 . . . -37.86(10) ?
N1 Cd1 S1 O2 . . . . 142.14(10) ?
O1 Cd1 S1 O2 2_655 . . . 90.49(12) ?
O1 Cd1 S1 O2 . . . . -89.51(12) ?
N2 Cd1 S1 O1 2_655 . . . 128.52(9) ?
N2 Cd1 S1 O1 . . . . -51.48(9) ?
N1 Cd1 S1 O1 2_655 . . . 51.65(10) ?
N1 Cd1 S1 O1 . . . . -128.35(10) ?
O1 Cd1 S1 O1 2_655 . . . 180.0 ?
N2 Cd1 S1 O1 2_655 . . 2_655 -51.48(9) ?
N2 Cd1 S1 O1 . . . 2_655 128.52(9) ?
N1 Cd1 S1 O1 2_655 . . 2_655 -128.35(10) ?
N1 Cd1 S1 O1 . . . 2_655 51.65(10) ?
O1 Cd1 S1 O1 . . . 2_655 180.0 ?
O2 S1 O1 Cd1 2_655 . . . -118.93(9) ?
O2 S1 O1 Cd1 . . . . 119.38(9) ?
O1 S1 O1 Cd1 2_655 . . . 0.0 ?
N2 Cd1 O1 S1 2_655 . . . -61.43(10) ?
N2 Cd1 O1 S1 . . . . 129.74(9) ?
N1 Cd1 O1 S1 2_655 . . . -140.02(8) ?
N1 Cd1 O1 S1 . . . . 80.06(12) ?
O1 Cd1 O1 S1 2_655 . . . 0.0 ?
N2 Cd1 N1 C1 2_655 . . . 20.70(18) ?
N2 Cd1 N1 C1 . . . . -179.26(19) ?
N1 Cd1 N1 C1 2_655 . . . 92.72(18) ?
O1 Cd1 N1 C1 2_655 . . . -62.92(19) ?
O1 Cd1 N1 C1 . . . . -126.49(17) ?
S1 Cd1 N1 C1 . . . . -87.28(18) ?
N2 Cd1 N1 C12 2_655 . . . -157.16(14) ?
N2 Cd1 N1 C12 . . . . 2.88(14) ?
N1 Cd1 N1 C12 2_655 . . . -85.14(14) ?
O1 Cd1 N1 C12 2_655 . . . 119.22(14) ?
O1 Cd1 N1 C12 . . . . 55.65(18) ?
S1 Cd1 N1 C12 . . . . 94.86(14) ?
N2 Cd1 N2 C10 2_655 . . . -128.08(18) ?
N1 Cd1 N2 C10 2_655 . . . -78.30(19) ?
N1 Cd1 N2 C10 . . . . 178.6(2) ?
O1 Cd1 N2 C10 2_655 . . . 78.82(19) ?
O1 Cd1 N2 C10 . . . . 28.59(18) ?
S1 Cd1 N2 C10 . . . . 51.92(18) ?
N2 Cd1 N2 C11 2_655 . . . 50.04(14) ?
N1 Cd1 N2 C11 2_655 . . . 99.81(15) ?
N1 Cd1 N2 C11 . . . . -3.31(14) ?
O1 Cd1 N2 C11 2_655 . . . -103.06(15) ?
O1 Cd1 N2 C11 . . . . -153.30(15) ?
S1 Cd1 N2 C11 . . . . -129.96(14) ?
C10 C9 C8 C7 . . . . -0.4(4) ?
C11 C7 C8 C9 . . . . -0.1(3) ?
C6 C7 C8 C9 . . . . 178.6(2) ?
C11 N2 C10 C9 . . . . -0.3(3) ?
Cd1 N2 C10 C9 . . . . 177.81(17) ?
C8 C9 C10 N2 . . . . 0.6(4) ?
C8 C7 C6 C5 . . . . -178.6(2) ?
C11 C7 C6 C5 . . . . 0.0(3) ?
C10 N2 C11 C7 . . . . -0.3(3) ?
Cd1 N2 C11 C7 . . . . -178.50(15) ?
C10 N2 C11 C12 . . . . -178.31(19) ?
Cd1 N2 C11 C12 . . . . 3.4(2) ?
C8 C7 C11 N2 . . . . 0.4(3) ?
C6 C7 C11 N2 . . . . -178.3(2) ?
C8 C7 C11 C12 . . . . 178.45(19) ?
C6 C7 C11 C12 . . . . -0.2(3) ?
C7 C6 C5 C4 . . . . -0.5(3) ?
C6 C5 C4 C3 . . . . 179.4(2) ?
C6 C5 C4 C12 . . . . 1.1(3) ?
C1 C2 C3 C4 . . . . 0.5(3) ?
C12 C4 C3 C2 . . . . -0.3(3) ?
C5 C4 C3 C2 . . . . -178.6(2) ?
C12 N1 C1 C2 . . . . 0.3(3) ?
Cd1 N1 C1 C2 . . . . -177.53(16) ?
C3 C2 C1 N1 . . . . -0.5(3) ?
C1 N1 C12 C4 . . . . 0.0(3) ?
Cd1 N1 C12 C4 . . . . 178.00(15) ?
C1 N1 C12 C11 . . . . 179.70(19) ?
Cd1 N1 C12 C11 . . . . -2.3(2) ?
C3 C4 C12 N1 . . . . 0.1(3) ?
C5 C4 C12 N1 . . . . 178.45(19) ?
C3 C4 C12 C11 . . . . -179.68(19) ?
C5 C4 C12 C11 . . . . -1.3(3) ?
N2 C11 C12 N1 . . . . -0.8(3) ?
C7 C11 C12 N1 . . . . -178.89(19) ?
N2 C11 C12 C4 . . . . 178.97(19) ?
C7 C11 C12 C4 . . . . 0.9(3) ?
C13 O3 C13' C14 . . . . -4.0(5) ?
C13 C14 C13' O3 2_655 . . . -117.7(7) ?
C13 C14 C13' O3 . . . . 3.9(5) ?
C13' C14 C13' O3 2_655 . . . -62.5(5) ?
C13' O3 C13 C14 . . . . 4.1(5) ?
C13 C14 C13 O3 2_655 . . . 62.8(3) ?
C13' C14 C13 O3 . . . . -3.9(5) ?
C13' C14 C13 O3 2_655 . . . 118.1(4) ?
