#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/86/2208694.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_2208694
loop_
_publ_author_name
'Márcia R. Siqueira'
'Javier Ellena'
'Robert A. Burrow'
_publ_section_title
;
 Bis(diphenylphosphinato-κO)bis(diphenylphosphinic
 acid-κO)bis(pyridine-κN)mercury(II)
;
_journal_coeditor_code           OM6291
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m816
_journal_page_last               m818
_journal_paper_doi               10.1107/S1600536806009469
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Hg (C12 H10 O2 P)2 (C5 H5 N)2 (C12 H11 O2 P)2]'
_chemical_formula_moiety         'C58 H52 Hg N2 O8 P4'
_chemical_formula_sum            'C58 H52 Hg N2 O8 P4'
_chemical_formula_weight         1229.49
_chemical_name_systematic
;
Bis(diphenylphosphinato-\kO)bis(diphenylphosphinic
acid-\kO)bis(pyridine-\kN)mercury(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.853(2)
_cell_angle_beta                 109.278(2)
_cell_angle_gamma                95.797(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4511(3)
_cell_length_b                   12.3528(5)
_cell_length_c                   12.6391(4)
_cell_measurement_reflns_used    27102
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     1340.19(8)
_computing_cell_refinement       'Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction
'Denzo (Otwinowski & Minor, 1997) and Scalepack'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25466
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    3.047
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.141
_refine_diff_density_min         -1.506
_refine_ls_extinction_coef       0.0051(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0663P)²+1.7278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                5482
_reflns_number_total             6145
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om6291.cif
_cod_data_source_block           I
_cod_database_code               2208694
_cod_database_fobs_code          2208694
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Hg Hg 0 0 0.5 0.02908(12) Uani d S 1
P P1 -0.04995(14) 0.22697(10) 0.72322(11) 0.0289(3) Uani d . 1
P P2 0.05597(14) 0.10971(10) 0.25214(10) 0.0273(3) Uani d . 1
O O11 -0.1006(4) 0.1574(3) 0.6019(3) 0.0402(9) Uani d . 1
O O12 -0.0763(4) 0.1714(3) 0.8148(3) 0.0345(8) Uani d . 1
O O21 0.0820(4) 0.1152(3) 0.3764(3) 0.0331(8) Uani d . 1
O O22 -0.0290(4) -0.0009(3) 0.1629(3) 0.0316(7) Uani d . 1
H H22 0.0172 -0.0532 0.1798 0.047 Uiso calc R 1
N N1 0.2394(4) 0.0420(3) 0.6090(3) 0.0269(8) Uani d . 1
C C1 0.3420(6) 0.0624(4) 0.5598(4) 0.0321(10) Uani d . 1
H H1 0.3076 0.056 0.4788 0.039 Uiso calc R 1
C C2 0.4965(6) 0.0926(4) 0.6242(4) 0.0335(11) Uani d . 1
H H2 0.567 0.107 0.5876 0.04 Uiso calc R 1
C C3 0.5474(6) 0.1016(5) 0.7415(5) 0.0360(11) Uani d . 1
H H3 0.653 0.1228 0.7872 0.043 Uiso calc R 1
C C4 0.4412(6) 0.0792(5) 0.7916(4) 0.0349(11) Uani d . 1
H H4 0.4731 0.0838 0.8723 0.042 Uiso calc R 1
C C5 0.2888(5) 0.0502(4) 0.7232(4) 0.0292(10) Uani d . 1
H H5 0.2163 0.0355 0.758 0.035 Uiso calc R 1
C C111 0.1518(5) 0.2851(4) 0.7752(4) 0.0291(10) Uani d . 1
C C112 0.2174(6) 0.3126(5) 0.6981(5) 0.0400(12) Uani d . 1
H H112 0.1577 0.2988 0.6181 0.048 Uiso calc R 1
C C113 0.3722(7) 0.3607(5) 0.7397(6) 0.0481(15) Uani d . 1
H H113 0.4179 0.3808 0.6882 0.058 Uiso calc R 1
C C114 0.4579(6) 0.3789(5) 0.8553(6) 0.0483(15) Uani d . 1
H H114 0.563 0.4114 0.8831 0.058 Uiso calc R 1
C C115 0.3939(6) 0.3506(5) 0.9318(6) 0.0444(14) Uani d . 1
H H115 0.4544 0.3638 1.0116 0.053 Uiso calc R 1
C C116 0.2400(6) 0.3025(4) 0.8914(5) 0.0341(11) Uani d . 1
H H116 0.1956 0.2816 0.9433 0.041 Uiso calc R 1
C C121 -0.1424(6) 0.3468(4) 0.7285(5) 0.0356(11) Uani d . 1
C C122 -0.2221(8) 0.3733(6) 0.6265(7) 0.0619(18) Uani d . 1
H H122 -0.2306 0.3272 0.5538 0.074 Uiso calc R 1
C C123 -0.2895(10) 0.4682(8) 0.6319(10) 0.085(3) Uani d . 1
H H123 -0.3488 0.484 0.5618 0.103 Uiso calc R 1
C C124 -0.2731(9) 0.5389(6) 0.7346(11) 0.078(3) Uani d . 1
H H124 -0.3165 0.605 0.7363 0.093 Uiso calc R 1
C C125 -0.1938(8) 0.5137(5) 0.8344(8) 0.064(2) Uani d . 1
H H125 -0.1832 0.5621 0.9066 0.077 Uiso calc R 1
C C126 -0.1282(7) 0.4187(5) 0.8330(6) 0.0452(14) Uani d . 1
H H126 -0.0729 0.4024 0.9039 0.054 Uiso calc R 1
C C211 -0.0512(5) 0.2157(4) 0.2075(4) 0.0292(10) Uani d . 1
C C212 -0.0541(6) 0.3063(5) 0.2925(5) 0.0396(12) Uani d . 1
H H212 -0.005 0.3095 0.3722 0.048 Uiso calc R 1
C C213 -0.1295(7) 0.3920(5) 0.2600(6) 0.0465(14) Uani d . 1
H H213 -0.1303 0.4544 0.3178 0.056 Uiso calc R 1
C C214 -0.2026(6) 0.3872(5) 0.1451(6) 0.0450(14) Uani d . 1
H H214 -0.254 0.446 0.1236 0.054 Uiso calc R 1
C C215 -0.2014(6) 0.2967(5) 0.0609(5) 0.0422(13) Uani d . 1
H H215 -0.253 0.2932 -0.0185 0.051 Uiso calc R 1
C C216 -0.1262(6) 0.2114(5) 0.0909(5) 0.0358(11) Uani d . 1
H H216 -0.1254 0.1497 0.0322 0.043 Uiso calc R 1
C C221 0.2352(5) 0.1409(4) 0.2327(4) 0.0304(10) Uani d . 1
C C222 0.2407(6) 0.1150(5) 0.1221(5) 0.0383(12) Uani d . 1
H H222 0.1504 0.0793 0.0577 0.046 Uiso calc R 1
C C223 0.3757(7) 0.1403(6) 0.1045(6) 0.0495(15) Uani d . 1
H H223 0.377 0.123 0.0281 0.059 Uiso calc R 1
C C224 0.5086(7) 0.1904(6) 0.1971(6) 0.0530(16) Uani d . 1
H H224 0.6015 0.2066 0.1848 0.064 Uiso calc R 1
C C225 0.5052(7) 0.2164(5) 0.3065(6) 0.0508(15) Uani d . 1
H H225 0.5967 0.2509 0.3703 0.061 Uiso calc R 1
C C226 0.3694(6) 0.1931(5) 0.3264(5) 0.0379(12) Uani d . 1
H H226 0.3684 0.2125 0.4029 0.045 Uiso calc 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N1 Hg O11 . 2_556 79.77(13) y
N1 Hg O11 . . 100.23(13) ?
N1 Hg O21 . 2_556 95.71(13) y
O11 Hg O21 2_556 2_556 95.02(12) y
O11 Hg O21 . 2_556 84.98(12) y
N1 Hg O21 . . 84.29(13) ?
N1 Hg O21 2_556 . 95.71(13) ?
O11 Hg O21 2_556 . 84.98(12) ?
O11 Hg O21 . . 95.02(12) y
O11 P1 O12 . . 118.1(2) y
O11 P1 C121 . . 110.0(2) ?
O12 P1 C121 . . 105.8(2) ?
O11 P1 C111 . . 110.1(2) ?
O12 P1 C111 . . 106.9(2) ?
C121 P1 C111 . . 105.0(2) ?
O21 P2 O22 . . 117.7(2) y
O21 P2 C211 . . 109.9(2) ?
O22 P2 C211 . . 105.9(2) ?
O21 P2 C221 . . 110.5(2) ?
O22 P2 C221 . . 106.0(2) ?
C211 P2 C221 . . 106.3(2) ?
P1 O11 Hg . . 133.7(2) y
P2 O21 Hg . . 139.8(2) y
P2 O22 H22 . . 109.5 y
C5 N1 C1 . . 118.9(4) ?
C5 N1 Hg . . 122.9(3) ?
C1 N1 Hg . . 118.2(3) ?
N1 C1 C2 . . 121.7(5) ?
N1 C1 H1 . . 119.2 ?
C2 C1 H1 . . 119.2 ?
C3 C2 C1 . . 119.5(5) ?
C3 C2 H2 . . 120.2 ?
C1 C2 H2 . . 120.2 ?
C2 C3 C4 . . 118.6(5) ?
C2 C3 H3 . . 120.7 ?
C4 C3 H3 . . 120.7 ?
C5 C4 C3 . . 119.2(5) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
N1 C5 C4 . . 122.1(4) ?
N1 C5 H5 . . 118.9 ?
C4 C5 H5 . . 118.9 ?
C116 C111 C112 . . 120.3(5) ?
C116 C111 P1 . . 120.0(4) ?
C112 C111 P1 . . 119.7(4) ?
C111 C112 C113 . . 119.3(6) ?
C111 C112 H112 . . 120.4 ?
C113 C112 H112 . . 120.4 ?
C114 C113 C112 . . 119.9(6) ?
C114 C113 H113 . . 120.1 ?
C112 C113 H113 . . 120.1 ?
C113 C114 C115 . . 121.1(5) ?
C113 C114 H114 . . 119.4 ?
C115 C114 H114 . . 119.4 ?
C114 C115 C116 . . 119.6(6) ?
C114 C115 H115 . . 120.2 ?
C116 C115 H115 . . 120.2 ?
C111 C116 C115 . . 119.9(5) ?
C111 C116 H116 . . 120.0 ?
C115 C116 H116 . . 120.0 ?
C122 C121 C126 . . 118.5(6) ?
C122 C121 P1 . . 119.7(5) ?
C126 C121 P1 . . 121.6(4) ?
C121 C122 C123 . . 119.2(8) ?
C121 C122 H122 . . 120.4 ?
C123 C122 H122 . . 120.4 ?
C124 C123 C122 . . 121.8(8) ?
C124 C123 H123 . . 119.1 ?
C122 C123 H123 . . 119.1 ?
C125 C124 C123 . . 119.0(7) ?
C125 C124 H124 . . 120.5 ?
C123 C124 H124 . . 120.5 ?
C124 C125 C126 . . 121.0(8) ?
C124 C125 H125 . . 119.5 ?
C126 C125 H125 . . 119.5 ?
C125 C126 C121 . . 120.4(7) ?
C125 C126 H126 . . 119.8 ?
C121 C126 H126 . . 119.8 ?
C212 C211 C216 . . 119.5(5) ?
C212 C211 P2 . . 118.5(4) ?
C216 C211 P2 . . 121.9(4) ?
C213 C212 C211 . . 119.6(5) ?
C213 C212 H212 . . 120.2 ?
C211 C212 H212 . . 120.2 ?
C214 C213 C212 . . 120.6(6) ?
C214 C213 H213 . . 119.7 ?
C212 C213 H213 . . 119.7 ?
C213 C214 C215 . . 119.8(5) ?
C213 C214 H214 . . 120.1 ?
C215 C214 H214 . . 120.1 ?
C216 C215 C214 . . 120.7(5) ?
C216 C215 H215 . . 119.6 ?
C214 C215 H215 . . 119.6 ?
C215 C216 C211 . . 119.8(5) ?
C215 C216 H216 . . 120.1 ?
C211 C216 H216 . . 120.1 ?
C222 C221 C226 . . 118.7(5) ?
C222 C221 P2 . . 119.7(4) ?
C226 C221 P2 . . 121.7(4) ?
C223 C222 C221 . . 120.8(5) ?
C223 C222 H222 . . 119.6 ?
C221 C222 H222 . . 119.6 ?
C224 C223 C222 . . 120.5(6) ?
C224 C223 H223 . . 119.7 ?
C222 C223 H223 . . 119.7 ?
C225 C224 C223 . . 119.4(6) ?
C225 C224 H224 . . 120.3 ?
C223 C224 H224 . . 120.3 ?
C224 C225 C226 . . 121.2(6) ?
C224 C225 H225 . . 119.4 ?
C226 C225 H225 . . 119.4 ?
C221 C226 C225 . . 119.4(5) ?
C221 C226 H226 . . 120.3 ?
C225 C226 H226 . . 120.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Hg N1 2.168(4) y
Hg O11 2.549(4) y
Hg O21 2.561(3) y
P1 O11 1.487(4) y
P1 O12 1.534(4) y
P1 C121 1.794(5) n
P1 C111 1.812(5) n
P2 O21 1.493(4) y
P2 O22 1.527(4) y
P2 C211 1.804(5) n
P2 C221 1.806(5) n
O22 H22 0.84 y
N1 C5 1.340(6) n
N1 C1 1.343(6) n
C1 C2 1.384(7) n
C1 H1 0.95 n
C2 C3 1.376(7) n
C2 H2 0.95 n
C3 C4 1.386(7) n
C3 H3 0.95 n
C4 C5 1.377(7) n
C4 H4 0.95 n
C5 H5 0.95 n
C111 C116 1.387(7) n
C111 C112 1.395(8) n
C112 C113 1.399(8) n
C112 H112 0.95 n
C113 C114 1.374(10) n
C113 H113 0.95 n
C114 C115 1.380(9) n
C114 H114 0.95 n
C115 C116 1.392(8) n
C115 H115 0.95 n
C116 H116 0.95 n
C121 C122 1.385(9) n
C121 C126 1.388(8) n
C122 C123 1.389(11) n
C122 H122 0.95 n
C123 C124 1.359(14) n
C123 H123 0.95 n
C124 C125 1.355(13) n
C124 H124 0.95 n
C125 C126 1.381(9) n
C125 H125 0.95 n
C126 H126 0.95 n
C211 C212 1.392(7) n
C211 C216 1.396(7) n
C212 C213 1.391(8) n
C212 H212 0.95 n
C213 C214 1.372(9) n
C213 H213 0.95 n
C214 C215 1.380(9) n
C214 H214 0.95 n
C215 C216 1.377(8) n
C215 H215 0.95 n
C216 H216 0.95 n
C221 C222 1.388(7) n
C221 C226 1.399(7) n
C222 C223 1.382(8) n
C222 H222 0.95 n
C223 C224 1.381(10) n
C223 H223 0.95 n
C224 C225 1.365(10) n
C224 H224 0.95 n
C225 C226 1.401(8) n
C225 H225 0.95 n
C226 H226 0.95 n
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
O22 H22 O12 2_556 0.84 1.62 2.447(5) 167
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
_geom_torsion_publ_flag
O12 P1 O11 Hg . -73.5(4) y
C121 P1 O11 Hg . 165.0(3) n
C111 P1 O11 Hg . 49.7(4) n
N1 Hg O11 P1 . -26.9(3) y
N1 Hg O11 P1 2_556 153.1(3) y
O21 Hg O11 P1 2_556 68.0(3) y
O21 Hg O11 P1 . -112.0(3) y
O22 P2 O21 Hg . -10.1(4) y
C211 P2 O21 Hg . 111.1(3) ?
C221 P2 O21 Hg . -131.9(3) ?
N1 Hg O21 P2 . 136.2(3) y
N1 Hg O21 P2 2_556 -43.8(3) y
O11 Hg O21 P2 2_556 56.1(3) y
O11 Hg O21 P2 . -123.9(3) y
O11 Hg N1 C5 2_556 -122.3(4) ?
O11 Hg N1 C5 . 57.7(4) ?
O21 Hg N1 C5 2_556 -28.3(4) ?
O21 Hg N1 C5 . 151.7(4) ?
O11 Hg N1 C1 2_556 58.8(4) ?
O11 Hg N1 C1 . -121.2(4) ?
O21 Hg N1 C1 2_556 152.9(4) ?
O21 Hg N1 C1 . -27.1(4) ?
C5 N1 C1 C2 . -0.6(7) ?
Hg N1 C1 C2 . 178.3(4) ?
N1 C1 C2 C3 . 0.3(8) ?
C1 C2 C3 C4 . 0.5(8) ?
C2 C3 C4 C5 . -0.8(8) ?
C1 N1 C5 C4 . 0.2(7) ?
Hg N1 C5 C4 . -178.6(4) ?
C3 C4 C5 N1 . 0.5(8) ?
O11 P1 C111 C116 . -147.7(4) ?
O12 P1 C111 C116 . -18.2(4) ?
C121 P1 C111 C116 . 93.9(4) ?
O11 P1 C111 C112 . 32.6(5) ?
O12 P1 C111 C112 . 162.1(4) ?
C121 P1 C111 C112 . -85.8(4) ?
C116 C111 C112 C113 . -1.7(8) ?
P1 C111 C112 C113 . 178.0(4) ?
C111 C112 C113 C114 . 0.9(8) ?
C112 C113 C114 C115 . -0.1(9) ?
C113 C114 C115 C116 . 0.2(9) ?
C112 C111 C116 C115 . 1.8(7) ?
P1 C111 C116 C115 . -177.9(4) ?
C114 C115 C116 C111 . -1.1(8) ?
O11 P1 C121 C122 . -11.5(6) ?
O12 P1 C121 C122 . -140.2(5) ?
C111 P1 C121 C122 . 107.0(5) ?
O11 P1 C121 C126 . 172.7(4) ?
O12 P1 C121 C126 . 44.1(5) ?
C111 P1 C121 C126 . -68.8(5) ?
C126 C121 C122 C123 . -2.3(10) ?
P1 C121 C122 C123 . -178.1(6) ?
C121 C122 C123 C124 . 3.4(13) ?
C122 C123 C124 C125 . -2.7(13) ?
C123 C124 C125 C126 . 1.0(11) ?
C124 C125 C126 C121 . 0.0(10) ?
C122 C121 C126 C125 . 0.7(9) ?
P1 C121 C126 C125 . 176.5(5) ?
O21 P2 C211 C212 . 19.6(5) ?
O22 P2 C211 C212 . 147.7(4) ?
C221 P2 C211 C212 . -99.9(4) ?
O21 P2 C211 C216 . -162.6(4) ?
O22 P2 C211 C216 . -34.6(5) ?
C221 P2 C211 C216 . 77.9(5) ?
C216 C211 C212 C213 . -1.1(8) ?
P2 C211 C212 C213 . 176.7(4) ?
C211 C212 C213 C214 . 0.9(9) ?
C212 C213 C214 C215 . -0.1(9) ?
C213 C214 C215 C216 . -0.6(9) ?
C214 C215 C216 C211 . 0.5(8) ?
C212 C211 C216 C215 . 0.4(8) ?
P2 C211 C216 C215 . -177.4(4) ?
O21 P2 C221 C222 . 164.8(4) ?
O22 P2 C221 C222 . 36.4(5) ?
C211 P2 C221 C222 . -76.0(5) ?
O21 P2 C221 C226 . -16.5(5) ?
O22 P2 C221 C226 . -145.0(4) ?
C211 P2 C221 C226 . 102.6(5) ?
C226 C221 C222 C223 . -0.2(8) ?
P2 C221 C222 C223 . 178.5(4) ?
C221 C222 C223 C224 . 1.1(9) ?
C222 C223 C224 C225 . -1.0(10) ?
C223 C224 C225 C226 . 0.0(10) ?
C222 C221 C226 C225 . -0.8(8) ?
P2 C221 C226 C225 . -179.4(4) ?
C224 C225 C226 C221 . 0.8(9) ?
