#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/95/2019523.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_2019523
loop_
_publ_author_name
'Setifi, Zouaoui'
'Setifi, Fatima'
'Boughzala, Habib'
'Beghidja, Adel'
'Glidewell, Christopher'
_publ_section_title
;
 Tris(2,2'-bipyridine)iron(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide)
 dihydrate: chiral hydrogen-bonded frameworks interpenetrate in three
 dimensions
;
_journal_coeditor_code           YF3061
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              465
_journal_page_last               469
_journal_paper_doi               10.1107/S2053229614008092
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe (C10 H8 N2)3] (C9 H5 N4 O)2, 2H2 O'
_chemical_formula_moiety         'C30 H24 Fe N6 2+, 2(C9 H5 N4 O -), 2(H2 O)'
_chemical_formula_sum            'C48 H38 Fe N14 O4'
_chemical_formula_weight         930.77
_chemical_name_systematic
;
Tris(2,2'-bipyridine)iron(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide)
dihydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 113.080(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.273(4)
_cell_length_b                   12.4463(6)
_cell_length_c                   19.4907(16)
_cell_measurement_reflns_used    9124
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.82
_cell_measurement_theta_min      3.27
_cell_volume                     4524.3(10)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17754
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0494P)²+3.4815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                4305
_reflns_number_total             5991
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            yf3061sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019523.cif.'
_cod_original_cell_volume        4524.3(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019523
_cod_database_fobs_code          2019523
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_symmetry_multiplicity
Fe Fe1 0.5000 0.63612(4) 0.7500 0.01652(13) Uani d S 1 2
N N11 0.43186(10) 0.64656(16) 0.64498(11) 0.0198(4) Uani d . 1 1
C C12 0.44707(12) 0.72318(19) 0.60388(13) 0.0209(5) Uani d . 1 1
C C13 0.40172(14) 0.7440(2) 0.53006(14) 0.0279(6) Uani d . 1 1
H H13 0.4140 0.7972 0.5021 0.033 Uiso calc R 1 1
C C14 0.33899(13) 0.6865(2) 0.49812(14) 0.0294(6) Uani d . 1 1
H H14 0.3069 0.7005 0.4482 0.035 Uiso calc R 1 1
C C15 0.32346(13) 0.6082(2) 0.53967(14) 0.0297(6) Uani d . 1 1
H H15 0.2807 0.5672 0.5186 0.036 Uiso calc R 1 1
C C16 0.37092(13) 0.5900(2) 0.61239(14) 0.0260(6) Uani d . 1 1
H H16 0.3600 0.5354 0.6404 0.031 Uiso calc R 1 1
N N21 0.54926(10) 0.74922(16) 0.71649(11) 0.0202(4) Uani d . 1 1
C C22 0.51385(12) 0.7822(2) 0.64485(13) 0.0213(5) Uani d . 1 1
C C23 0.53931(14) 0.8649(2) 0.61423(15) 0.0304(6) Uani d . 1 1
H H23 0.5134 0.8866 0.5641 0.037 Uiso calc R 1 1
C C24 0.60281(14) 0.9153(2) 0.65759(16) 0.0332(6) Uani d . 1 1
H H24 0.6209 0.9726 0.6379 0.040 Uiso calc R 1 1
C C25 0.63942(14) 0.8809(2) 0.72990(16) 0.0326(6) Uani d . 1 1
H H25 0.6837 0.9133 0.7603 0.039 Uiso calc R 1 1
C C26 0.61112(13) 0.7992(2) 0.75755(15) 0.0274(6) Uani d . 1 1
H H26 0.6363 0.7771 0.8078 0.033 Uiso calc R 1 1
N N31 0.55029(10) 0.51615(16) 0.72530(10) 0.0192(4) Uani d . 1 1
C C32 0.52812(12) 0.4162(2) 0.73492(12) 0.0198(5) Uani d . 1 1
C C33 0.55661(13) 0.3240(2) 0.71713(14) 0.0256(6) Uani d . 1 1
H H33 0.5398 0.2552 0.7241 0.031 Uiso calc R 1 1
C C34 0.60933(14) 0.3325(2) 0.68938(15) 0.0306(6) Uani d . 1 1
H H34 0.6288 0.2703 0.6762 0.037 Uiso calc R 1 1
C C35 0.63307(13) 0.4337(2) 0.68120(14) 0.0292(6) Uani d . 1 1
H H35 0.6701 0.4419 0.6633 0.035 Uiso calc R 1 1
C C36 0.60264(13) 0.5230(2) 0.69927(14) 0.0246(6) Uani d . 1 1
H H36 0.6194 0.5921 0.6931 0.030 Uiso calc R 1 1
C C41 0.29850(14) 0.7499(2) 0.11874(14) 0.0279(6) Uani d . 1 1
C C42 0.35522(13) 0.7675(2) 0.09577(14) 0.0277(6) Uani d . 1 1
C C43 0.38757(14) 0.8649(2) 0.09320(14) 0.0306(6) Uani d . 1 1
C C411 0.26362(14) 0.6494(2) 0.10597(15) 0.0319(6) Uani d . 1 1
N N411 0.23421(14) 0.5681(2) 0.09626(15) 0.0423(6) Uani d . 1 1
C C412 0.27632(14) 0.8256(2) 0.15939(16) 0.0336(7) Uani d . 1 1
N N412 0.25669(15) 0.8829(2) 0.19377(16) 0.0490(7) Uani d . 1 1
O O421 0.38154(10) 0.67546(15) 0.07861(11) 0.0320(4) Uani d . 1 1
C C421 0.38097(15) 0.6646(2) 0.00419(15) 0.0328(7) Uani d . 1 1
H H42A 0.3818 0.7364 -0.0173 0.039 Uiso calc R 1 1
H H42B 0.3370 0.6267 -0.0287 0.039 Uiso calc R 1 1
C C422 0.44608(15) 0.6018(3) 0.01022(16) 0.0372(7) Uani d . 1 1
H H42C 0.4463 0.5326 0.0344 0.056 Uiso calc R 1 1
H H42D 0.4893 0.6423 0.0400 0.056 Uiso calc R 1 1
H H42E 0.4452 0.5893 -0.0398 0.056 Uiso calc R 1 1
C C431 0.45341(16) 0.8685(2) 0.08320(15) 0.0325(6) Uani d . 1 1
N N431 0.50640(14) 0.8706(2) 0.07531(14) 0.0407(6) Uani d . 1 1
C C432 0.35529(15) 0.9663(2) 0.09688(15) 0.0336(7) Uani d . 1 1
N N432 0.32946(14) 1.0475(2) 0.09803(14) 0.0444(7) Uani d . 1 1
O O1W 0.27576(16) 0.8453(2) 0.34988(16) 0.0719(8) Uani d . 1 1
H H1A 0.2652 0.8601 0.2946 0.108 Uiso d R 1 1
H H1B 0.2792 0.9216 0.3686 0.108 Uiso d R 1 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'
Fe Fe 0.3463 0.8444 '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'
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
N11 Fe1 N11 . 2_656 172.46(12)
N11 Fe1 N21 2_656 . 93.27(8)
N11 Fe1 N21 . 2_656 93.26(8)
N11 Fe1 N21 2_656 2_656 81.35(8)
N11 Fe1 N21 . . 81.35(8)
N21 Fe1 N21 . 2_656 89.33(12)
N31 Fe1 N11 . . 90.87(8)
N31 Fe1 N11 2_656 2_656 90.87(8)
N31 Fe1 N11 2_656 . 94.84(8)
N31 Fe1 N11 . 2_656 94.84(8)
N31 Fe1 N21 . . 94.70(8)
N31 Fe1 N21 . 2_656 174.62(8)
N31 Fe1 N21 2_656 . 174.62(8)
N31 Fe1 N21 2_656 2_656 94.70(8)
N31 Fe1 N31 . 2_656 81.50(12)
C12 N11 Fe1 . . 115.46(15)
C16 N11 Fe1 . . 126.50(17)
C16 N11 C12 . . 117.9(2)
N11 C12 C13 . . 122.0(2)
N11 C12 C22 . . 113.9(2)
C13 C12 C22 . . 124.2(2)
C12 C13 H13 . . 120.4
C14 C13 C12 . . 119.2(2)
C14 C13 H13 . . 120.4
C13 C14 H14 . . 120.5
C13 C14 C15 . . 119.0(2)
C15 C14 H14 . . 120.5
C14 C15 H15 . . 120.4
C14 C15 C16 . . 119.3(2)
C16 C15 H15 . . 120.4
N11 C16 C15 . . 122.6(2)
N11 C16 H16 . . 118.7
C15 C16 H16 . . 118.7
C22 N21 Fe1 . . 114.96(15)
C26 N21 Fe1 . . 127.25(17)
C26 N21 C22 . . 117.7(2)
N21 C22 C12 . . 114.2(2)
N21 C22 C23 . . 122.0(2)
C23 C22 C12 . . 123.8(2)
C22 C23 H23 . . 120.4
C24 C23 C22 . . 119.2(2)
C24 C23 H23 . . 120.4
C23 C24 H24 . . 120.5
C25 C24 C23 . . 118.9(3)
C25 C24 H24 . . 120.5
C24 C25 H25 . . 120.4
C26 C25 C24 . . 119.3(2)
C26 C25 H25 . . 120.4
N21 C26 C25 . . 122.8(2)
N21 C26 H26 . . 118.6
C25 C26 H26 . . 118.6
C32 N31 Fe1 . . 115.38(16)
C36 N31 Fe1 . . 127.14(17)
C36 N31 C32 . . 117.5(2)
N31 C32 C32 . 2_656 113.83(14)
N31 C32 C33 . . 122.0(2)
C33 C32 C32 . 2_656 124.21(16)
C32 C33 H33 . . 120.1
C34 C33 C32 . . 119.8(3)
C34 C33 H33 . . 120.1
C33 C34 H34 . . 120.8
C33 C34 C35 . . 118.4(2)
C35 C34 H34 . . 120.8
C34 C35 H35 . . 120.2
C34 C35 C36 . . 119.6(3)
C36 C35 H35 . . 120.2
N31 C36 C35 . . 122.8(3)
N31 C36 H36 . . 118.6
C35 C36 H36 . . 118.6
C42 C41 C411 . . 119.9(2)
C42 C41 C412 . . 123.7(3)
C411 C41 C412 . . 116.3(3)
C43 C42 C41 . . 127.2(2)
O421 C42 C41 . . 113.3(2)
O421 C42 C43 . . 119.4(2)
C42 C43 C431 . . 121.0(3)
C42 C43 C432 . . 122.3(3)
C431 C43 C432 . . 116.7(3)
N411 C411 C41 . . 178.5(3)
N412 C412 C41 . . 176.4(4)
C42 O421 C421 . . 118.3(2)
O421 C421 H42A . . 110.1
O421 C421 H42B . . 110.1
O421 C421 C422 . . 108.0(2)
H42A C421 H42B . . 108.4
C422 C421 H42A . . 110.1
C422 C421 H42B . . 110.1
C421 C422 H42C . . 109.5
C421 C422 H42D . . 109.5
C421 C422 H42E . . 109.5
H42C C422 H42D . . 109.5
H42C C422 H42E . . 109.5
H42D C422 H42E . . 109.5
N431 C431 C43 . . 179.5(3)
N432 C432 C43 . . 178.3(3)
H1A O1W H1B . . 99.5
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
Fe1 N11 . 1.9744(19) y
Fe1 N11 2_656 1.9744(19) ?
Fe1 N21 2_656 1.979(2) ?
Fe1 N21 . 1.979(2) y
Fe1 N31 . 1.971(2) y
Fe1 N31 2_656 1.971(2) ?
N11 C12 . 1.356(3) ?
N11 C16 . 1.345(3) ?
C12 C13 . 1.395(3) ?
C12 C22 . 1.470(3) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.377(4) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.380(4) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.384(3) ?
C16 H16 . 0.9500 ?
N21 C22 . 1.359(3) ?
N21 C26 . 1.347(3) ?
C22 C23 . 1.387(4) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.383(4) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.378(4) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.377(4) ?
C26 H26 . 0.9500 ?
N31 C32 . 1.360(3) ?
N31 C36 . 1.347(3) ?
C32 C32 2_656 1.473(5) ?
C32 C33 . 1.389(3) ?
C33 H33 . 0.9500 ?
C33 C34 . 1.378(4) ?
C34 H34 . 0.9500 ?
C34 C35 . 1.379(4) ?
C35 H35 . 0.9500 ?
C35 C36 . 1.382(4) ?
C36 H36 . 0.9500 ?
C41 C42 . 1.405(4) y
C41 C411 . 1.411(4) y
C41 C412 . 1.413(4) y
C42 C43 . 1.388(4) y
C42 O421 . 1.360(3) ?
C43 C431 . 1.423(4) y
C43 C432 . 1.436(4) y
C411 N411 . 1.151(4) y
C412 N412 . 1.151(4) y
O421 C421 . 1.452(3) ?
C421 H42A . 0.9900 ?
C421 H42B . 0.9900 ?
C421 C422 . 1.499(4) ?
C422 H42C . 0.9800 ?
C422 H42D . 0.9800 ?
C422 H42E . 0.9800 ?
C431 N431 . 1.144(4) y
C432 N432 . 1.142(4) y
O1W H1A . 1.0292 ?
O1W H1B . 1.0099 ?
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
_geom_hbond_publ_flag
C14 H14 O1W . 0.95 2.52 3.316(4) 141 y
C15 H15 N432 4_545 0.95 2.50 3.296(4) 142 y
C23 H23 N431 2_655 0.95 2.59 3.439(4) 148 y
C26 H26 Cg1 2_656 0.95 2.91 3.697(3) 141 y
O1W H1A N412 . 1.03 1.93 2.950(4) 173 y
O1W H1B N411 4_555 1.01 2.00 3.000(4) 169 y
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_4
_geom_torsion
_geom_torsion_publ_flag
Fe1 N11 C12 C13 . . -176.4(2) ?
Fe1 N11 C12 C22 . . 2.3(3) ?
Fe1 N11 C16 C15 . . 175.1(2) ?
Fe1 N21 C22 C12 . . -3.3(3) ?
Fe1 N21 C22 C23 . . 176.4(2) ?
Fe1 N21 C26 C25 . . -176.8(2) ?
Fe1 N31 C32 C32 . 2_656 -2.2(3) ?
Fe1 N31 C32 C33 . . 177.50(17) ?
Fe1 N31 C36 C35 . . -177.79(18) ?
N11 Fe1 N21 C22 . . 3.54(17) ?
N11 Fe1 N21 C22 2_656 . -171.15(17) ?
N11 Fe1 N21 C26 . . -179.8(2) ?
N11 Fe1 N21 C26 2_656 . 5.5(2) ?
N11 Fe1 N31 C32 2_656 . 91.00(16) ?
N11 Fe1 N31 C32 . . -93.92(16) ?
N11 Fe1 N31 C36 . . 84.99(19) ?
N11 Fe1 N31 C36 2_656 . -90.1(2) ?
N11 C12 C13 C14 . . 1.1(4) ?
N11 C12 C22 N21 . . 0.6(3) ?
N11 C12 C22 C23 . . -179.1(2) ?
C12 N11 C16 C15 . . -0.9(4) ?
C12 C13 C14 C15 . . -1.3(4) ?
C12 C22 C23 C24 . . 180.0(2) ?
C13 C12 C22 N21 . . 179.3(2) ?
C13 C12 C22 C23 . . -0.4(4) ?
C13 C14 C15 C16 . . 0.5(4) ?
C14 C15 C16 N11 . . 0.6(4) ?
C16 N11 C12 C13 . . 0.0(4) ?
C16 N11 C12 C22 . . 178.7(2) ?
N21 Fe1 N11 C12 2_656 . 85.63(18) ?
N21 Fe1 N11 C12 . . -3.20(17) ?
N21 Fe1 N11 C16 . . -179.2(2) ?
N21 Fe1 N11 C16 2_656 . -90.4(2) ?
N21 Fe1 N21 C22 2_656 . -89.86(17) ?
N21 Fe1 N21 C26 2_656 . 86.8(2) ?
N21 Fe1 N31 C32 . . -175.31(16) ?
N21 Fe1 N31 C36 . . 3.60(19) ?
N21 C22 C23 C24 . . 0.3(4) ?
C22 C12 C13 C14 . . -177.4(2) ?
C22 N21 C26 C25 . . -0.2(4) ?
C22 C23 C24 C25 . . 0.7(4) ?
C23 C24 C25 C26 . . -1.4(4) ?
C24 C25 C26 N21 . . 1.2(4) ?
C26 N21 C22 C12 . . 179.7(2) ?
C26 N21 C22 C23 . . -0.6(4) ?
N31 Fe1 N11 C12 . . -97.82(18) ?
N31 Fe1 N11 C12 2_656 . -179.37(17) ?
N31 Fe1 N11 C16 2_656 . 4.6(2) ?
N31 Fe1 N11 C16 . . 86.2(2) ?
N31 Fe1 N21 C22 . . 93.71(17) ?
N31 Fe1 N21 C26 . . -89.7(2) ?
N31 Fe1 N31 C32 2_656 . 0.84(11) ?
N31 Fe1 N31 C36 2_656 . 179.8(2) ?
N31 C32 C33 C34 . . 0.5(3) ?
C32 N31 C36 C35 . . 1.1(3) ?
C32 C32 C33 C34 2_656 . -179.8(3) ?
C32 C33 C34 C35 . . 1.0(4) ?
C33 C34 C35 C36 . . -1.4(4) ?
C34 C35 C36 N31 . . 0.4(4) ?
C36 N31 C32 C32 . 2_656 178.7(2) ?
C36 N31 C32 C33 . . -1.5(3) ?
C41 C42 C43 C431 . . 167.2(2) y
C41 C42 C43 C432 . . -15.7(4) y
C41 C42 O421 C421 . . 122.0(2) ?
C42 O421 C421 C422 . . 145.8(2) ?
C43 C42 C41 C411 . . 169.1(2) y
C43 C42 C41 C412 . . -15.5(4) y
C43 C42 O421 C421 . . -61.3(3) ?
C411 C41 C42 O421 . . -14.6(3) ?
C412 C41 C42 O421 . . 160.8(2) ?
O421 C42 C43 C431 . . -8.9(4) ?
O421 C42 C43 C432 . . 168.2(2) ?
