#------------------------------------------------------------------------------
#$Date: 2016-12-17 04:03:42 +0200 (Sat, 17 Dec 2016) $
#$Revision: 189159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/19/2241980.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_2241980
loop_
_publ_author_name
'Setifi, Fatima'
'Morgenstern, Bernd'
'Hegetschweiler, Kaspar'
'Setifi, Zouaoui'
'Touzani, Rachid'
'Glidewell, Christopher'
_publ_section_title
;
 Crystal structure of
 meso-di-μ-chlorido-bis[bis(2,2'-bipyridine)cadmium]
 bis(1,1,3,3-tetracyano-2-ethoxypropenide) 0.81-hydrate
;
_journal_coeditor_code           WM5346
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              48
_journal_page_last               52
_journal_paper_doi               10.1107/S205698901601971X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Cd2 Cl2 (C10 H8 N2)4] (C9 H5 N4 O)2, 0.806H2 O'
_chemical_formula_moiety
'C40 H32 Cd2 Cl2 N8 2+, 2(C9 H5 N4 O -), 0.806(H2 O)'
_chemical_formula_sum            'C58 H43.62 Cd2 Cl2 N16 O2.81'
_chemical_formula_weight         1305.29
_chemical_name_systematic
;
meso-Di-μ-chlorido-bis[bis(2,2'-bipyridine)cadmium]
bis(1,1,3,3-tetracyano-2-ethoxypropenide) 0.81-hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 104.395(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.425(5)
_cell_length_b                   13.912(5)
_cell_length_c                   17.382(5)
_cell_measurement_reflns_used    13115
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.352
_cell_measurement_theta_min      1.692
_cell_volume                     2910.3(18)
_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
;
SHELXL-2014 and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44121
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.550
_diffrn_reflns_theta_min         2.737
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.536
_refine_diff_density_min         -0.791
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         11429
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²+2.0973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                8506
_reflns_number_total             11429
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5346sup1.cif
_cod_data_source_block           I
_cod_database_code               2241980
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.638
_shelx_estimated_absorpt_t_max   0.851
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.48583(2) 0.63830(2) 0.50037(2) 0.03951(6) Uani d 1 . .
Cl Cl1 0.45118(7) 0.49495(4) 0.58640(4) 0.04984(15) Uani d 1 . .
N N11 0.4782(2) 0.75528(15) 0.59703(11) 0.0475(5) Uani d 1 . .
C C12 0.5745(2) 0.77979(18) 0.64804(13) 0.0492(6) Uani d 1 . .
C C13 0.5741(4) 0.8450(2) 0.70916(18) 0.0701(10) Uani d 1 . .
H H13 0.6406 0.8625 0.7444 0.084 Uiso calc 1 . .
C C14 0.4754(4) 0.8833(2) 0.7174(2) 0.0754(11) Uani d 1 . .
H H14 0.4749 0.9259 0.7585 0.090 Uiso calc 1 . .
C C15 0.3781(4) 0.8584(2) 0.6645(2) 0.0698(10) Uani d 1 . .
H H15 0.3105 0.8840 0.6685 0.084 Uiso calc 1 . .
C C16 0.3835(3) 0.7944(2) 0.60539(17) 0.0599(7) Uani d 1 . .
H H16 0.3177 0.7773 0.5692 0.072 Uiso calc 1 . .
N N21 0.66628(18) 0.67905(16) 0.57084(13) 0.0499(5) Uani d 1 . .
C C22 0.6771(2) 0.73550(19) 0.63481(14) 0.0508(6) Uani d 1 . .
C C23 0.7818(3) 0.7514(3) 0.6852(2) 0.0857(12) Uani d 1 . .
H H23 0.7896 0.7898 0.7300 0.103 Uiso calc 1 . .
C C24 0.8734(3) 0.7099(4) 0.6682(3) 0.0975(14) Uani d 1 . .
H H24 0.9435 0.7204 0.7015 0.117 Uiso calc 1 . .
C C25 0.8622(3) 0.6539(3) 0.6032(3) 0.0804(11) Uani d 1 . .
H H25 0.9236 0.6258 0.5907 0.096 Uiso calc 1 . .
C C26 0.7561(3) 0.6397(2) 0.5559(2) 0.0618(8) Uani d 1 . .
H H26 0.7474 0.6006 0.5113 0.074 Uiso calc 1 . .
N N31 0.46705(18) 0.74567(14) 0.39413(11) 0.0433(4) Uani d 1 . .
C C32 0.3644(2) 0.76034(16) 0.34772(13) 0.0429(5) Uani d 1 . .
C C33 0.3454(3) 0.8242(2) 0.28427(16) 0.0615(7) Uani d 1 . .
H H33 0.2737 0.8342 0.2532 0.074 Uiso calc 1 . .
C C34 0.4343(4) 0.8727(2) 0.2680(2) 0.0743(11) Uani d 1 . .
H H34 0.4231 0.9153 0.2256 0.089 Uiso calc 1 . .
C C35 0.5395(4) 0.8574(2) 0.3153(2) 0.0707(10) Uani d 1 . .
H H35 0.6005 0.8894 0.3055 0.085 Uiso calc 1 . .
C C36 0.5519(3) 0.7931(2) 0.37774(18) 0.0575(6) Uani d 1 . .
H H36 0.6229 0.7826 0.4098 0.069 Uiso calc 1 . .
N N41 0.29665(17) 0.65857(15) 0.43755(12) 0.0440(4) Uani d 1 . .
C C42 0.2726(2) 0.70543(17) 0.36817(13) 0.0430(5) Uani d 1 . .
C C43 0.1653(3) 0.7022(3) 0.31844(19) 0.0650(8) Uani d 1 . .
H H43 0.1496 0.7327 0.2693 0.078 Uiso calc 1 . .
C C44 0.0835(3) 0.6536(3) 0.3426(2) 0.0775(11) Uani d 1 . .
H H44 0.0118 0.6511 0.3100 0.093 Uiso calc 1 . .
C C45 0.1075(3) 0.6094(3) 0.4144(3) 0.0710(9) Uani d 1 . .
H H45 0.0525 0.5777 0.4324 0.085 Uiso calc 1 . .
C C46 0.2157(2) 0.6125(2) 0.4601(2) 0.0580(7) Uani d 1 . .
H H46 0.2327 0.5809 0.5088 0.070 Uiso calc 1 . .
C C52 -0.0654(3) 1.0993(2) 0.5745(2) 0.0675(8) Uani d 1 . .
C C53 -0.0125(3) 1.1611(3) 0.5323(2) 0.0673(8) Uani d 1 . .
C C51 -0.0135(3) 1.0558(3) 0.6467(2) 0.0742(9) Uani d 0.75(2) A -1
C C511 -0.0821(7) 1.0188(7) 0.6947(6) 0.0706(19) Uani d 0.75(2) A -1
N N511 -0.1340(8) 0.9934(8) 0.7366(7) 0.093(3) Uani d 0.75(2) A -1
C C512 0.1033(4) 1.0422(18) 0.6761(8) 0.0773(16) Uani d 0.75(2) A -1
N N512 0.1970(5) 1.0327(16) 0.6983(9) 0.096(3) Uani d 0.75(2) A -1
C C61 -0.0135(3) 1.0558(3) 0.6467(2) 0.0742(9) Uani d 0.25(2) A -2
C C611 -0.062(2) 1.041(2) 0.7125(12) 0.0706(19) Uani d 0.25(2) A -2
N N611 -0.105(2) 1.025(2) 0.7621(13) 0.093(3) Uani d 0.25(2) A -2
C C612 0.1045(9) 1.046(6) 0.664(2) 0.0773(16) Uani d 0.25(2) A -2
N N612 0.1961(12) 1.026(5) 0.676(3) 0.096(3) Uani d 0.25(2) A -2
C C531 -0.0659(3) 1.1915(3) 0.4536(2) 0.0764(10) Uani d 1 . .
N N531 -0.1062(3) 1.2178(4) 0.3913(2) 0.1098(14) Uani d 1 . .
C C532 0.0883(3) 1.2078(3) 0.5690(2) 0.0710(8) Uani d 1 . .
N N532 0.1683(3) 1.2487(3) 0.5991(2) 0.0916(10) Uani d 1 . .
O O521 -0.1747(2) 1.08810(18) 0.54269(17) 0.0796(7) Uani d 1 . .
C C521 -0.2240(4) 0.9924(3) 0.5284(4) 0.0941(14) Uani d 1 . .
H H52A -0.2230 0.9709 0.4754 0.113 Uiso calc 1 . .
H H52B -0.1811 0.9472 0.5664 0.113 Uiso calc 1 . .
C C522 -0.3369(4) 0.9956(3) 0.5360(4) 0.1013(16) Uani d 1 . .
H H52C -0.3801 1.0371 0.4959 0.152 Uiso calc 1 . .
H H52D -0.3377 1.0198 0.5876 0.152 Uiso calc 1 . .
H H52E -0.3679 0.9321 0.5297 0.152 Uiso calc 1 . .
O O71 0.1575(6) 0.4775(5) 0.6000(4) 0.080 Uiso d 0.403(6) . .
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'
Cd Cd -0.8075 1.2024 '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_site_symmetry_3
_geom_angle
N31 Cd1 N21 . 98.79(8)
N31 Cd1 N41 . 70.42(8)
N21 Cd1 N41 . 158.62(8)
N31 Cd1 N11 . 96.20(8)
N21 Cd1 N11 . 70.30(8)
N41 Cd1 N11 . 92.04(8)
N31 Cd1 Cl1 . 161.37(6)
N21 Cd1 Cl1 . 99.17(6)
N41 Cd1 Cl1 . 94.01(6)
N11 Cd1 Cl1 . 94.48(6)
N31 Cd1 Cl1 3_666 89.01(5)
N21 Cd1 Cl1 3_666 95.04(6)
N41 Cd1 Cl1 3_666 102.95(6)
N11 Cd1 Cl1 3_666 165.01(6)
Cl1 Cd1 Cl1 3_666 84.51(3)
Cd1 Cl1 Cd1 3_666 95.49(3)
C16 N11 C12 . 119.2(2)
C16 N11 Cd1 . 123.40(18)
C12 N11 Cd1 . 117.30(18)
N11 C12 C13 . 119.7(3)
N11 C12 C22 . 116.8(2)
C13 C12 C22 . 123.6(3)
C14 C13 C12 . 120.1(3)
C14 C13 H13 . 119.9
C12 C13 H13 . 119.9
C15 C14 C13 . 119.6(3)
C15 C14 H14 . 120.2
C13 C14 H14 . 120.2
C14 C15 C16 . 117.8(4)
C14 C15 H15 . 121.1
C16 C15 H15 . 121.1
N11 C16 C15 . 123.6(3)
N11 C16 H16 . 118.2
C15 C16 H16 . 118.2
C26 N21 C22 . 119.3(2)
C26 N21 Cd1 . 122.74(19)
C22 N21 Cd1 . 117.49(18)
N21 C22 C23 . 120.0(3)
N21 C22 C12 . 117.3(2)
C23 C22 C12 . 122.7(3)
C24 C23 C22 . 119.5(3)
C24 C23 H23 . 120.2
C22 C23 H23 . 120.2
C25 C24 C23 . 120.2(3)
C25 C24 H24 . 119.9
C23 C24 H24 . 119.9
C24 C25 C26 . 117.7(4)
C24 C25 H25 . 121.1
C26 C25 H25 . 121.1
N21 C26 C25 . 123.3(3)
N21 C26 H26 . 118.4
C25 C26 H26 . 118.4
C36 N31 C32 . 118.6(2)
C36 N31 Cd1 . 123.74(19)
C32 N31 Cd1 . 117.64(16)
N31 C32 C33 . 121.5(3)
N31 C32 C42 . 116.6(2)
C33 C32 C42 . 121.9(2)
C34 C33 C32 . 119.1(3)
C34 C33 H33 . 120.4
C32 C33 H33 . 120.4
C35 C34 C33 . 119.5(3)
C35 C34 H34 . 120.3
C33 C34 H34 . 120.3
C34 C35 C36 . 118.1(3)
C34 C35 H35 . 120.9
C36 C35 H35 . 120.9
N31 C36 C35 . 123.2(3)
N31 C36 H36 . 118.4
C35 C36 H36 . 118.4
C46 N41 C42 . 119.0(2)
C46 N41 Cd1 . 123.16(18)
C42 N41 Cd1 . 116.81(17)
N41 C42 C43 . 120.5(3)
N41 C42 C32 . 116.9(2)
C43 C42 C32 . 122.6(2)
C44 C43 C42 . 119.5(3)
C44 C43 H43 . 120.2
C42 C43 H43 . 120.2
C45 C44 C43 . 119.7(3)
C45 C44 H44 . 120.2
C43 C44 H44 . 120.2
C44 C45 C46 . 118.4(3)
C44 C45 H45 . 120.8
C46 C45 H45 . 120.8
N41 C46 C45 . 122.9(3)
N41 C46 H46 . 118.5
C45 C46 H46 . 118.5
O521 C52 C53 . 114.5(3)
O521 C52 C51 . 120.9(3)
C53 C52 C51 . 124.5(3)
C52 C53 C532 . 121.6(4)
C52 C53 C531 . 121.2(3)
C532 C53 C531 . 116.5(3)
C52 C51 C512 . 125.5(6)
C52 C51 C511 . 118.1(5)
C512 C51 C511 . 116.4(5)
N511 C511 C51 . 175.7(7)
N512 C512 C51 . 178.4(15)
N531 C531 C53 . 177.9(4)
N532 C532 C53 . 177.7(4)
C52 O521 C521 . 120.9(3)
C522 C521 O521 . 109.4(4)
C522 C521 H52A . 109.8
O521 C521 H52A . 109.8
C522 C521 H52B . 109.8
O521 C521 H52B . 109.8
H52A C521 H52B . 108.3
C521 C522 H52C . 109.5
C521 C522 H52D . 109.5
H52C C522 H52D . 109.5
C521 C522 H52E . 109.5
H52C C522 H52E . 109.5
H52D C522 H52E . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 N31 . 2.341(2)
Cd1 N21 . 2.342(2)
Cd1 N41 . 2.350(2)
Cd1 N11 . 2.358(2)
Cd1 Cl1 . 2.5920(9)
Cd1 Cl1 3_666 2.6289(8)
Cl1 Cd1 3_666 2.6289(8)
N11 C16 . 1.337(4)
N11 C12 . 1.344(3)
C12 C13 . 1.398(4)
C12 C22 . 1.485(4)
C13 C14 . 1.376(6)
C13 H13 . 0.9300
C14 C15 . 1.369(6)
C14 H14 . 0.9300
C15 C16 . 1.375(4)
C15 H15 . 0.9300
C16 H16 . 0.9300
N21 C26 . 1.326(4)
N21 C22 . 1.340(3)
C22 C23 . 1.393(4)
C23 C24 . 1.372(6)
C23 H23 . 0.9300
C24 C25 . 1.351(6)
C24 H24 . 0.9300
C25 C26 . 1.383(4)
C25 H25 . 0.9300
C26 H26 . 0.9300
N31 C36 . 1.333(4)
N31 C32 . 1.344(3)
C32 C33 . 1.390(3)
C32 C42 . 1.488(4)
C33 C34 . 1.382(6)
C33 H33 . 0.9300
C34 C35 . 1.377(6)
C34 H34 . 0.9300
C35 C36 . 1.385(5)
C35 H35 . 0.9300
C36 H36 . 0.9300
N41 C46 . 1.332(4)
N41 C42 . 1.338(3)
C42 C43 . 1.397(3)
C43 C44 . 1.371(5)
C43 H43 . 0.9300
C44 C45 . 1.356(6)
C44 H44 . 0.9300
C45 C46 . 1.382(4)
C45 H45 . 0.9300
C46 H46 . 0.9300
C52 O521 . 1.343(4)
C52 C53 . 1.397(5)
C52 C51 . 1.398(5)
C53 C532 . 1.414(5)
C53 C531 . 1.428(6)
C51 C512 . 1.425(6)
C51 C511 . 1.428(6)
C511 N511 . 1.143(6)
C512 N512 . 1.139(6)
C611 N611 . 1.145(7)
C612 N612 . 1.140(8)
C531 N531 . 1.135(5)
C532 N532 . 1.152(5)
O521 C521 . 1.461(4)
C521 C522 . 1.442(7)
C521 H52A . 0.9700
C521 H52B . 0.9700
C522 H52C . 0.9600
C522 H52D . 0.9600
C522 H52E . 0.9600
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 Cl1 2_656 0.93 2.79 3.651(4) 154 y
C15 H15 N512 . 0.93 2.63 3.456(17) 149 y
C15 H15 N612 . 0.93 2.46 3.29(5) 149 y
C34 H34 Cl1 4_575 0.93 2.82 3.705(4) 160 y
C46 H46 O71 . 0.93 2.49 3.292(8) 145 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
C16 N11 C12 C13 0.5(4)
Cd1 N11 C12 C13 -176.6(2)
C16 N11 C12 C22 -178.8(2)
Cd1 N11 C12 C22 4.1(3)
N11 C12 C13 C14 0.5(4)
C22 C12 C13 C14 179.7(3)
C12 C13 C14 C15 -1.1(5)
C13 C14 C15 C16 0.8(5)
C12 N11 C16 C15 -0.8(4)
Cd1 N11 C16 C15 176.1(2)
C14 C15 C16 N11 0.1(5)
C26 N21 C22 C23 -0.7(4)
Cd1 N21 C22 C23 171.2(2)
C26 N21 C22 C12 178.6(3)
Cd1 N21 C22 C12 -9.5(3)
N11 C12 C22 N21 3.6(3)
C13 C12 C22 N21 -175.7(3)
N11 C12 C22 C23 -177.2(3)
C13 C12 C22 C23 3.6(4)
N21 C22 C23 C24 0.8(6)
C12 C22 C23 C24 -178.4(4)
C22 C23 C24 C25 -0.2(7)
C23 C24 C25 C26 -0.6(7)
C22 N21 C26 C25 -0.1(5)
Cd1 N21 C26 C25 -171.6(3)
C24 C25 C26 N21 0.7(6)
C36 N31 C32 C33 -0.7(3)
Cd1 N31 C32 C33 178.77(19)
C36 N31 C32 C42 179.7(2)
Cd1 N31 C32 C42 -0.8(3)
N31 C32 C33 C34 0.9(4)
C42 C32 C33 C34 -179.7(3)
C32 C33 C34 C35 -0.5(5)
C33 C34 C35 C36 0.2(5)
C32 N31 C36 C35 0.3(4)
Cd1 N31 C36 C35 -179.1(2)
C34 C35 C36 N31 0.0(5)
C46 N41 C42 C43 -3.1(4)
Cd1 N41 C42 C43 165.6(2)
C46 N41 C42 C32 176.7(2)
Cd1 N41 C42 C32 -14.7(3)
N31 C32 C42 N41 10.4(3)
C33 C32 C42 N41 -169.1(2)
N31 C32 C42 C43 -169.9(2)
C33 C32 C42 C43 10.6(4)
N41 C42 C43 C44 2.6(4)
C32 C42 C43 C44 -177.1(3)
C42 C43 C44 C45 0.0(5)
C43 C44 C45 C46 -1.9(6)
C42 N41 C46 C45 1.1(4)
Cd1 N41 C46 C45 -166.8(3)
C44 C45 C46 N41 1.4(5)
O521 C52 C53 C532 157.0(3)
C51 C52 C53 C532 -19.1(6)
O521 C52 C53 C531 -13.2(5)
C51 C52 C53 C531 170.6(4)
O521 C52 C51 C512 163.4(13)
C53 C52 C51 C512 -20.7(14)
O521 C52 C51 C511 -14.6(7)
C53 C52 C51 C511 161.4(6)
C53 C52 O521 C521 128.9(4)
C51 C52 O521 C521 -54.7(5)
C52 O521 C521 C522 149.3(4)

_cod_database_fobs_code 2241980
