#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/48/4504894.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_4504894
loop_
_publ_author_name
'Reger, Daniel L.'
'Semeniuc, Radu F.'
'Smith, Mark D.'
_publ_section_title
;
 Metal Complexes of 2,6-Bis[(pyrazol-1-yl)methyl]pyridine:  The
 Search for Aryl−Pyrazolyl Embrace Interactions as a Synthon for
 Crystal Engineering
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1181
_journal_paper_doi               10.1021/cg049609s
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety
; 
[(C13 H13 N5)2 Cd], (C10 H8 N2), (B F4)2, 0.5(H2 O) 
;
_chemical_formula_sum            'C36 H35 B2 Cd F8 N12 O0.5'
_chemical_formula_weight         929.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 90.2570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1440(13)
_cell_length_b                   18.8439(13)
_cell_length_c                   10.6967(7)
_cell_measurement_reflns_used    7059
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.432
_cell_measurement_theta_min      3.034
_cell_volume                     3858.8(5)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.628 (Bruker, 2001)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17149
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.331
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+8.0780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                3865
_reflns_number_total             3968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049609ssi20041118_040602.cif
_cod_data_source_block           cmpd4
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C36 H35 B2 Cd F8 N12 O0.50'
_cod_database_code               4504894
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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
Cd1 Cd 0.7500 0.511309(13) 0.0000 0.02817(9) Uani 1 2 d S
C1 C 0.59599(12) 0.46021(13) 0.1103(2) 0.0318(5) Uani 1 1 d .
C2 C 0.52746(13) 0.46396(15) 0.1507(2) 0.0365(5) Uani 1 1 d .
H2 H 0.4999 0.4222 0.1565 0.044 Uiso 1 1 calc R
C3 C 0.49977(13) 0.52882(15) 0.1821(2) 0.0353(5) Uani 1 1 d .
H3 H 0.4527 0.5325 0.2089 0.042 Uiso 1 1 calc R
C4 C 0.54115(12) 0.58843(14) 0.1742(2) 0.0315(5) Uani 1 1 d .
H4 H 0.5233 0.6336 0.1973 0.038 Uiso 1 1 calc R
C5 C 0.60928(11) 0.58160(12) 0.1320(2) 0.0269(4) Uani 1 1 d .
C6 C 0.62919(14) 0.38960(13) 0.0813(2) 0.0372(5) Uani 1 1 d .
H6A H 0.6735 0.3854 0.1289 0.045 Uiso 1 1 calc R
H6B H 0.5977 0.3511 0.1094 0.045 Uiso 1 1 calc R
C7 C 0.65579(11) 0.64582(12) 0.1227(2) 0.0287(5) Uani 1 1 d .
H7A H 0.6686 0.6535 0.0341 0.034 Uiso 1 1 calc R
H7B H 0.6298 0.6881 0.1515 0.034 Uiso 1 1 calc R
C11 C 0.61489(15) 0.33264(14) -0.1303(3) 0.0441(6) Uani 1 1 d .
H11 H 0.5809 0.2978 -0.1100 0.053 Uiso 1 1 calc R
C12 C 0.64405(16) 0.34388(17) -0.2457(3) 0.0505(7) Uani 1 1 d .
H12 H 0.6347 0.3184 -0.3205 0.061 Uiso 1 1 calc R
C13 C 0.69007(15) 0.40026(16) -0.2301(3) 0.0440(6) Uani 1 1 d .
H13 H 0.7178 0.4200 -0.2949 0.053 Uiso 1 1 calc R
C21 C 0.73625(13) 0.67022(13) 0.3057(2) 0.0316(5) Uani 1 1 d .
H21 H 0.7078 0.7026 0.3507 0.038 Uiso 1 1 calc R
C22 C 0.80165(13) 0.64791(14) 0.3393(2) 0.0351(5) Uani 1 1 d .
H22 H 0.8279 0.6615 0.4110 0.042 Uiso 1 1 calc R
C23 C 0.82120(12) 0.60085(14) 0.2455(2) 0.0342(5) Uani 1 1 d .
H23 H 0.8646 0.5763 0.2436 0.041 Uiso 1 1 calc R
N1 N 0.63660(10) 0.51863(10) 0.09852(18) 0.0281(4) Uani 1 1 d .
N11 N 0.69011(11) 0.42325(12) -0.1105(2) 0.0367(5) Uani 1 1 d .
N12 N 0.64352(11) 0.38040(11) -0.0510(2) 0.0361(5) Uani 1 1 d .
N21 N 0.77155(10) 0.59445(11) 0.15855(18) 0.0310(4) Uani 1 1 d .
N22 N 0.71951(9) 0.63815(10) 0.19742(18) 0.0270(4) Uani 1 1 d .
C31 C 0.6070(2) 0.3866(2) 0.4268(4) 0.0746(12) Uani 1 1 d .
H31 H 0.6113 0.3368 0.4151 0.090 Uiso 1 1 calc R
C32 C 0.5426(2) 0.41231(19) 0.4644(4) 0.0661(10) Uani 1 1 d .
H32 H 0.5046 0.3807 0.4776 0.079 Uiso 1 1 calc R
C33 C 0.53421(17) 0.48430(16) 0.4823(3) 0.0454(7) Uani 1 1 d .
C34 C 0.59298(17) 0.52603(18) 0.4621(3) 0.0514(7) Uani 1 1 d .
H34 H 0.5906 0.5759 0.4739 0.062 Uiso 1 1 calc R
C35 C 0.65472(19) 0.4949(2) 0.4248(3) 0.0588(9) Uani 1 1 d .
H35 H 0.6939 0.5249 0.4118 0.071 Uiso 1 1 calc R
N31 N 0.66298(16) 0.42593(18) 0.4058(3) 0.0657(8) Uani 1 1 d .
B1 B 0.53757(14) 0.76009(14) 0.3725(3) 0.0317(5) Uani 1 1 d .
F1 F 0.58489(9) 0.70808(9) 0.40817(17) 0.0534(4) Uani 1 1 d .
F2 F 0.53388(14) 0.76329(12) 0.24401(17) 0.0733(6) Uani 1 1 d .
F3 F 0.55753(10) 0.82437(9) 0.41909(19) 0.0609(5) Uani 1 1 d .
F4 F 0.47233(9) 0.74317(10) 0.4171(2) 0.0626(5) Uani 1 1 d .
O1 O 0.7500 0.278(3) 0.5000 0.108(13) Uiso 0.13 2 d SP
O2 O 0.7531(19) 0.261(2) 0.427(4) 0.116(11) Uiso 0.12 1 d P
O3 O 0.722(4) 0.285(4) 0.356(7) 0.12(2) Uiso 0.06 1 d P
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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
N11 Cd1 N11 89.43(11) . 2_655
N11 Cd1 N21 157.75(7) . .
N11 Cd1 N21 91.40(7) 2_655 .
N11 Cd1 N21 91.40(7) . 2_655
N11 Cd1 N21 157.75(7) 2_655 2_655
N21 Cd1 N21 96.12(10) . 2_655
N11 Cd1 N1 79.72(7) . .
N11 Cd1 N1 105.04(7) 2_655 .
N21 Cd1 N1 78.59(7) . .
N21 Cd1 N1 96.98(7) 2_655 .
N11 Cd1 N1 105.04(7) . 2_655
N11 Cd1 N1 79.72(7) 2_655 2_655
N21 Cd1 N1 96.98(7) . 2_655
N21 Cd1 N1 78.59(7) 2_655 2_655
N1 Cd1 N1 173.46(9) . 2_655
N1 C1 C2 122.2(2) . .
N1 C1 C6 117.1(2) . .
C2 C1 C6 120.7(2) . .
C3 C2 C1 119.2(2) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 119.2(2) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C5 119.1(2) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C5 C4 122.3(2) . .
N1 C5 C7 117.41(19) . .
C4 C5 C7 120.2(2) . .
N12 C6 C1 112.8(2) . .
N12 C6 H6A 109.0 . .
C1 C6 H6A 109.0 . .
N12 C6 H6B 109.0 . .
C1 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
N22 C7 C5 112.11(18) . .
N22 C7 H7A 109.2 . .
C5 C7 H7A 109.2 . .
N22 C7 H7B 109.2 . .
C5 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
N12 C11 C12 107.2(2) . .
N12 C11 H11 126.4 . .
C12 C11 H11 126.4 . .
C11 C12 C13 105.7(3) . .
C11 C12 H12 127.2 . .
C13 C12 H12 127.2 . .
N11 C13 C12 110.9(3) . .
N11 C13 H13 124.6 . .
C12 C13 H13 124.6 . .
N22 C21 C22 107.6(2) . .
N22 C21 H21 126.2 . .
C22 C21 H21 126.2 . .
C21 C22 C23 104.8(2) . .
C21 C22 H22 127.6 . .
C23 C22 H22 127.6 . .
N21 C23 C22 111.6(2) . .
N21 C23 H23 124.2 . .
C22 C23 H23 124.2 . .
C5 N1 C1 117.9(2) . .
C5 N1 Cd1 121.08(15) . .
C1 N1 Cd1 120.71(16) . .
C13 N11 N12 104.8(2) . .
C13 N11 Cd1 134.86(18) . .
N12 N11 Cd1 120.38(15) . .
C11 N12 N11 111.5(2) . .
C11 N12 C6 127.8(2) . .
N11 N12 C6 120.7(2) . .
C23 N21 N22 104.68(19) . .
C23 N21 Cd1 133.48(17) . .
N22 N21 Cd1 119.96(14) . .
C21 N22 N21 111.34(19) . .
C21 N22 C7 128.4(2) . .
N21 N22 C7 120.22(18) . .
N31 C31 C32 125.1(4) . .
N31 C31 H31 117.4 . .
C32 C31 H31 117.4 . .
C33 C32 C31 119.2(4) . .
C33 C32 H32 120.4 . .
C31 C32 H32 120.4 . .
C32 C33 C34 116.1(3) . .
C32 C33 C33 121.9(4) . 5_666
C34 C33 C33 121.9(3) . 5_666
C35 C34 C33 119.9(3) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
N31 C35 C34 124.4(4) . .
N31 C35 H35 117.8 . .
C34 C35 H35 117.8 . .
C31 N31 C35 115.3(3) . .
F3 B1 F4 109.4(2) . .
F3 B1 F2 109.8(2) . .
F4 B1 F2 108.3(2) . .
F3 B1 F1 110.2(2) . .
F4 B1 F1 109.5(2) . .
F2 B1 F1 109.6(2) . .
O2 O1 O2 136(10) . 2_656
O2 O1 O3 35(4) . .
O2 O1 O3 151(5) 2_656 .
O2 O1 O3 151(5) . 2_656
O2 O1 O3 35(4) 2_656 2_656
O3 O1 O3 171(6) . 2_656
O1 O2 O3 118(6) . .
O1 O2 O2 22(5) . 2_656
O3 O2 O2 132(6) . 2_656
O2 O3 O1 27(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N11 2.335(2) .
Cd1 N11 2.335(2) 2_655
Cd1 N21 2.344(2) .
Cd1 N21 2.344(2) 2_655
Cd1 N1 2.421(2) .
Cd1 N1 2.421(2) 2_655
C1 N1 1.354(3) .
C1 C2 1.385(4) .
C1 C6 1.508(4) .
C2 C3 1.375(4) .
C2 H2 0.9500 .
C3 C4 1.377(4) .
C3 H3 0.9500 .
C4 C5 1.388(3) .
C4 H4 0.9500 .
C5 N1 1.346(3) .
C5 C7 1.506(3) .
C6 N12 1.453(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 N22 1.463(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C11 N12 1.351(3) .
C11 C12 1.373(4) .
C11 H11 0.9500 .
C12 C13 1.390(4) .
C12 H12 0.9500 .
C13 N11 1.351(3) .
C13 H13 0.9500 .
C21 N22 1.344(3) .
C21 C22 1.367(3) .
C21 H21 0.9500 .
C22 C23 1.392(4) .
C22 H22 0.9500 .
C23 N21 1.332(3) .
C23 H23 0.9500 .
N11 N12 1.363(3) .
N21 N22 1.359(3) .
C31 N31 1.323(5) .
C31 C32 1.387(5) .
C31 H31 0.9500 .
C32 C33 1.379(5) .
C32 H32 0.9500 .
C33 C34 1.390(5) .
C33 C33 1.488(6) 5_666
C34 C35 1.380(5) .
C34 H34 0.9500 .
C35 N31 1.324(5) .
C35 H35 0.9500 .
B1 F3 1.364(3) .
B1 F4 1.377(3) .
B1 F2 1.377(3) .
B1 F1 1.387(3) .
O1 O2 0.84(4) .
O1 O2 0.84(4) 2_656
O1 O3 1.64(7) .
O1 O3 1.64(7) 2_656
O2 O3 1.07(7) .
O2 O2 1.56(8) 2_656
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_4
N1 C1 C2 C3 -1.2(4) . .
C6 C1 C2 C3 176.9(2) . .
C1 C2 C3 C4 -0.8(4) . .
C2 C3 C4 C5 1.4(3) . .
C3 C4 C5 N1 -0.1(3) . .
C3 C4 C5 C7 -179.8(2) . .
N1 C1 C6 N12 -69.9(3) . .
C2 C1 C6 N12 111.8(3) . .
N1 C5 C7 N22 -57.7(3) . .
C4 C5 C7 N22 122.0(2) . .
N12 C11 C12 C13 -0.5(3) . .
C11 C12 C13 N11 0.2(3) . .
N22 C21 C22 C23 -0.6(3) . .
C21 C22 C23 N21 0.3(3) . .
C4 C5 N1 C1 -1.9(3) . .
C7 C5 N1 C1 177.90(19) . .
C4 C5 N1 Cd1 171.83(16) . .
C7 C5 N1 Cd1 -8.4(3) . .
C2 C1 N1 C5 2.5(3) . .
C6 C1 N1 C5 -175.7(2) . .
C2 C1 N1 Cd1 -171.18(18) . .
C6 C1 N1 Cd1 10.6(3) . .
N11 Cd1 N1 C5 -141.86(17) . .
N11 Cd1 N1 C5 131.54(16) 2_655 .
N21 Cd1 N1 C5 43.16(16) . .
N21 Cd1 N1 C5 -51.70(17) 2_655 .
N1 Cd1 N1 C5 -4.66(16) 2_655 .
N11 Cd1 N1 C1 31.64(17) . .
N11 Cd1 N1 C1 -54.96(18) 2_655 .
N21 Cd1 N1 C1 -143.33(18) . .
N21 Cd1 N1 C1 121.80(17) 2_655 .
N1 Cd1 N1 C1 168.84(17) 2_655 .
C12 C13 N11 N12 0.1(3) . .
C12 C13 N11 Cd1 178.9(2) . .
N11 Cd1 N11 C13 -111.2(3) 2_655 .
N21 Cd1 N11 C13 156.5(2) . .
N21 Cd1 N11 C13 46.5(3) 2_655 .
N1 Cd1 N11 C13 143.4(3) . .
N1 Cd1 N11 C13 -32.0(3) 2_655 .
N11 Cd1 N11 N12 67.42(17) 2_655 .
N21 Cd1 N11 N12 -24.9(3) . .
N21 Cd1 N11 N12 -134.82(18) 2_655 .
N1 Cd1 N11 N12 -37.98(17) . .
N1 Cd1 N11 N12 146.61(17) 2_655 .
C12 C11 N12 N11 0.6(3) . .
C12 C11 N12 C6 179.8(2) . .
C13 N11 N12 C11 -0.4(3) . .
Cd1 N11 N12 C11 -179.44(17) . .
C13 N11 N12 C6 -179.7(2) . .
Cd1 N11 N12 C6 1.3(3) . .
C1 C6 N12 C11 -115.1(3) . .
C1 C6 N12 N11 64.0(3) . .
C22 C23 N21 N22 0.1(3) . .
C22 C23 N21 Cd1 -163.68(18) . .
N11 Cd1 N21 C23 117.7(3) . .
N11 Cd1 N21 C23 25.8(2) 2_655 .
N21 Cd1 N21 C23 -133.2(3) 2_655 .
N1 Cd1 N21 C23 130.9(2) . .
N1 Cd1 N21 C23 -54.0(2) 2_655 .
N11 Cd1 N21 N22 -44.1(3) . .
N11 Cd1 N21 N22 -135.95(17) 2_655 .
N21 Cd1 N21 N22 65.02(15) 2_655 .
N1 Cd1 N21 N22 -30.89(16) . .
N1 Cd1 N21 N22 144.23(16) 2_655 .
C22 C21 N22 N21 0.7(3) . .
C22 C21 N22 C7 -178.7(2) . .
C23 N21 N22 C21 -0.5(3) . .
Cd1 N21 N22 C21 165.98(15) . .
C23 N21 N22 C7 179.0(2) . .
Cd1 N21 N22 C7 -14.6(3) . .
C5 C7 N22 C21 -106.8(3) . .
C5 C7 N22 N21 73.9(3) . .
N31 C31 C32 C33 0.0(6) . .
C31 C32 C33 C34 -0.8(5) . .
C31 C32 C33 C33 177.5(4) . 5_666
C32 C33 C34 C35 0.8(4) . .
C33 C33 C34 C35 -177.5(3) 5_666 .
C33 C34 C35 N31 0.0(5) . .
C32 C31 N31 C35 0.8(6) . .
C34 C35 N31 C31 -0.8(5) . .
O2 O1 O2 O3 136(7) 2_656 .
O3 O1 O2 O3 -167(10) 2_656 .
O3 O1 O2 O2 -136(7) . 2_656
O3 O1 O2 O2 56(12) 2_656 2_656
O2 O2 O3 O1 20(4) 2_656 .
O2 O1 O3 O2 -91(18) 2_656 .
O3 O1 O3 O2 140(7) 2_656 .
