#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004729.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_2004729
loop_
_publ_author_name
'Baggio, R.'
'Garland, M. T.'
'Perec, M.'
_publ_section_title
;
 The Five-Coordinate Cadmium Halide Bis(diethyldithiocarbamate)
 Complexes [PPh₄][Cd(S₂CNEt₂)₂Cl] and
 [PPh₄][Cd(S₂CNEt₂)₂Br]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              823
_journal_page_last               826
_journal_paper_doi               10.1107/S0108270195013941
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C24 H20 P)[Cd Br (C5 H10 N S2)2]'
_chemical_formula_moiety         '[PPh~4~] + [Cd(S~2~CNEt~2~)~2~Br] -'
_chemical_formula_sum            'C34 H40 Br Cd N2 P S4'
_chemical_formula_weight         828.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.87
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.858(2)
_cell_length_b                   14.159(3)
_cell_length_c                   19.250(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     3768.5(11)
_computing_cell_refinement       'P3/P4-PC Diffractometer Program'
_computing_data_collection
'P3/P4-PC Diffractometer Program (Siemens, 1991)'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1991)'
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material
'CIFTAB (Sheldrick, 1993) and PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'XS in SHELXTL/PC'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       ω/2θ
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5646
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type
'Semi-empirical, \y scan (XEMP in SHELXL/PC; Sheldrick, 1991)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .14
_refine_diff_density_max         0.533
_refine_diff_density_min         -1.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_hydrogen_treatment    'H atoms riding, C---H 0.96 \%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_obs          0.0567
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0594P)²+11.2259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1508
_refine_ls_wR_factor_obs         0.1282
_reflns_number_observed          3337
_reflns_number_total             4944
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1103.cif
_cod_data_source_block           2
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (28
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (38
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (96 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0594P)^2^+11.2259P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0594P)^2^+11.2259P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004729
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Cd1 1 .21941(5) .16902(5) .68054(3) .0488(2) Uani d . Cd
Br1 1 .05975(8) .16172(8) .74647(6) .0708(3) Uani d . Br
P1 1 .7619(2) .1581(2) .54924(12) .0416(6) Uani d . P
S1 1 .3259(2) .0211(2) .67367(13) .0607(7) Uani d . S
S2 1 .3559(2) .1577(2) .78969(14) .0608(7) Uani d . S
S3 1 .1566(2) .1997(2) .54742(12) .0541(6) Uani d . S
S4 1 .2659(2) .3375(2) .63789(12) .0617(7) Uani d . S
N1 1 .4763(6) .0163(6) .7668(5) .068(2) Uani d . N
N2 1 .2001(6) .3731(5) .5083(4) .054(2) Uani d . N
C1 1 .3956(6) .0610(6) .7459(5) .049(2) Uani d . C
C2 1 .2059(6) .3106(6) .5583(4) .047(2) Uani d . C
C3 1 .5090(8) -.0705(9) .7308(6) .083(4) Uani d . C
H3A 1 .5783(8) -.0748(9) .7359(6) .080 Uiso d R H
H3B 1 .4899(8) -.0669(9) .6820(6) .080 Uiso d R H
C4 1 .4655(10) -0.1564(9) .7618(9) .125(6) Uani d . C
H4A 1 .4868(10) -0.2117(9) .7384(9) .080 Uiso d R H
H4B 1 .4854(10) -0.1602(9) .8104(9) .080 Uiso d R H
H4C 1 .3963(10) -0.1523(9) .7561(9) .080 Uiso d R H
C5 1 .5376(8) .0429(9) .8287(6) .081(4) Uani d . C
H5A 1 .5595(8) -.0135(9) .8525(6) .080 Uiso d R H
H5B 1 .4997(8) .0782(9) .8596(6) .080 Uiso d R H
C6 1 .6242(9) .1010(10) .8116(8) .120(5) Uani d . C
H6A 1 .6617(9) .1162(10) .8539(8) .080 Uiso d R H
H6B 1 .6633(9) .0656(10) .7815(8) .080 Uiso d R H
H6C 1 .6028(9) .1582(10) .7887(8) .080 Uiso d R H
C7 1 .1448(8) .3561(7) .4413(5) .069(3) Uani d . C
H7A 1 .1444(8) .2896(7) .4315(5) .080 Uiso d R H
H7B 1 .1765(8) .3874(7) .4049(5) .080 Uiso d R H
C8 1 .0421(8) .3907(9) .4411(6) .084(4) Uani d . C
H8A 1 .0093(8) .3781(9) .3966(6) .080 Uiso d R H
H8B 1 .0096(8) .3587(9) .4768(6) .080 Uiso d R H
H8C 1 .0421(8) .4575(9) .4498(6) .080 Uiso d R H
C9 1 .2426(8) .4680(7) .5165(6) .073(3) Uani d . C
H9A 1 .2438(8) .4863(7) .5646(6) .080 Uiso d R H
H9B 1 .2028(8) .5124(7) .4900(6) .080 Uiso d R H
C10 1 .3434(9) .4714(9) .4925(6) .094(4) Uani d . C
H10A 1 .3688(9) .5342(9) .4986(6) .080 Uiso d R H
H10B 1 .3837(9) .4279(9) .5195(6) .080 Uiso d R H
H10C 1 .3423(9) .4543(9) .4442(6) .080 Uiso d R H
C11 1 .6338(6) .1721(6) .5275(5) .048(2) Uani d . C
C12 1 .5980(7) .1961(8) .4620(6) .068(3) Uani d . C
H12A 1 .6403(7) .2001(8) .4246(6) .080 Uiso d R H
C13 1 .5000(8) .2143(9) .4503(6) .084(4) Uani d . C
H13A 1 .4747(8) .2317(9) .4044(6) .080 Uiso d R H
C14 1 .4395(8) .2079(9) .5028(8) .085(4) Uani d . C
H14A 1 .3719(8) .2215(9) .4942(8) .080 Uiso d R H
C15 1 .4755(8) .1820(9) .5674(8) .087(4) Uani d . C
H15A 1 .4324(8) .1769(9) .6042(8) .080 Uiso d R H
C16 1 .5721(7) .1632(8) .5808(6) .071(3) Uani d . C
H16A 1 .5966(7) .1443(8) .6266(6) .080 Uiso d R H
C21 1 .8274(6) .1422(6) .4725(4) .043(2) Uani d . C
C22 1 .8323(7) .2165(7) .4271(5) .063(3) Uani d . C
H22A 1 .8010(7) .2752(7) .4365(5) .080 Uiso d R H
C23 1 .8825(8) .2066(10) .3673(6) .081(4) Uani d . C
H23A 1 .8844(8) .2576(10) .3345(6) .080 Uiso d R H
C24 1 .9291(9) .1230(12) .3557(6) .087(4) Uani d . C
H24A 1 .9668(9) .1168(12) .3159(6) .080 Uiso d R H
C25 1 .9229(8) .0501(10) .3999(7) .083(4) Uani d . C
H25A 1 .9536(8) -.0087(10) .3900(7) .080 Uiso d R H
C26 1 .8726(7) .0584(7) .4588(5) .060(3) Uani d . C
H26A 1 .8693(7) .0059(7) .4902(5) .080 Uiso d R H
C31 1 .7776(6) .0584(6) .6060(4) .043(2) Uani d . C
C32 1 .7348(8) -.0267(7) .5870(6) .071(3) Uani d . C
H32A 1 .6949(8) -.0315(7) .5444(6) .080 Uiso d R H
C33 1 .7494(9) -0.1048(8) .6294(7) .078(3) Uani d . C
H33A 1 .7198(9) -0.1639(8) .6160(7) .080 Uiso d R H
C34 1 .8054(9) -.0985(8) .6895(7) .077(3) Uani d . C
H34A 1 .8149(9) -0.1533(8) .7185(7) .080 Uiso d R H
C35 1 .8485(9) -.0149(9) .7094(6) .084(3) Uani d . C
H35A 1 .8887(9) -.0113(9) .7519(6) .080 Uiso d R H
C36 1 .8337(7) .0653(7) .6671(5) .059(3) Uani d . C
H36A 1 .8626(7) .1246(7) .6810(5) .080 Uiso d R H
C41 1 .8090(6) .2620(6) .5925(4) .038(2) Uani d . C
C42 1 .7488(7) .3247(7) .6245(5) .056(2) Uani d . C
H42A 1 .6802(7) .3143(7) .6217(5) .080 Uiso d R H
C43 1 .7877(9) .4023(7) .6606(5) .068(3) Uani d . C
H43A 1 .7460(9) .4466(7) .6816(5) .080 Uiso d R H
C44 1 .8872(9) .4155(7) .6660(5) .063(3) Uani d . C
H44A 1 .9142(9) .4683(7) .6918(5) .080 Uiso d R H
C45 1 .9464(8) .3548(7) .6352(5) .063(3) Uani d . C
H45A 1 1.0151(8) .3646(7) .6389(5) .080 Uiso d R H
C46 1 .9065(7) .2771(6) .5976(5) .056(3) Uani d . C
H46A 1 .9484(7) .2344(6) .5752(5) .080 Uiso d R H
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'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S1 Cd1 S4 124.90(9) y
S1 Cd1 Br1 119.87(7) y
S4 Cd1 Br1 114.89(7) y
S1 Cd1 S3 103.46(8) y
S4 Cd1 S3 67.93(7) y
Br1 Cd1 S3 103.78(6) y
S1 Cd1 S2 67.81(8) y
S4 Cd1 S2 97.01(8) y
Br1 Cd1 S2 100.85(7) y
S3 Cd1 S2 154.85(9) y
C31 P1 C41 109.7(4) n
C31 P1 C21 110.8(4) n
C41 P1 C21 107.2(4) n
C31 P1 C11 107.8(4) n
C41 P1 C11 109.8(4) n
C21 P1 C11 111.4(4) n
C1 S1 Cd1 89.1(3) y
C1 S2 Cd1 84.1(3) y
C2 S3 Cd1 86.0(3) y
C2 S4 Cd1 87.9(3) y
C1 N1 C5 123.8(9) n
C1 N1 C3 121.9(9) n
C5 N1 C3 114.2(8) n
C2 N2 C9 122.4(8) n
C2 N2 C7 122.4(8) n
C9 N2 C7 115.0(7) n
N1 C1 S2 121.6(7) y
N1 C1 S1 120.1(7) y
S2 C1 S1 118.3(5) y
N2 C2 S3 121.6(7) y
N2 C2 S4 120.3(7) y
S3 C2 S4 118.1(5) y
N1 C3 C4 109.9(9) n
N1 C5 C6 112.9(10) n
N2 C7 C8 112.6(9) n
N2 C9 C10 111.7(10) n
C12 C11 C16 120.2(9) n
C12 C11 P1 122.0(7) n
C16 C11 P1 117.6(7) n
C11 C12 C13 119.2(10) n
C14 C13 C12 120.9(11) n
C15 C14 C13 119.5(11) n
C14 C15 C16 121.2(11) n
C15 C16 C11 119.0(11) n
C22 C21 C26 119.7(8) n
C22 C21 P1 118.5(7) n
C26 C21 P1 121.8(7) n
C21 C22 C23 119.9(10) n
C24 C23 C22 119.2(11) n
C25 C24 C23 120.5(11) n
C24 C25 C26 120.9(12) n
C25 C26 C21 119.6(11) n
C36 C31 C32 119.9(9) n
C36 C31 P1 120.5(7) n
C32 C31 P1 119.6(7) n
C33 C32 C31 119.9(11) n
C34 C33 C32 120.4(11) n
C33 C34 C35 120.8(11) n
C34 C35 C36 119.5(11) n
C31 C36 C35 119.5(10) n
C46 C41 C42 119.3(8) n
C46 C41 P1 119.3(7) n
C42 C41 P1 121.3(7) n
C43 C42 C41 120.1(9) n
C44 C43 C42 119.6(10) n
C45 C44 C43 120.7(10) n
C44 C45 C46 119.5(10) n
C41 C46 C45 120.7(9) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 S1 2.571(3) y
Cd1 S4 2.617(3) y
Cd1 Br1 2.6260(13) y
Cd1 S3 2.685(3) y
Cd1 S2 2.736(2) y
P1 C31 1.789(8) n
P1 C41 1.792(8) n
P1 C21 1.799(8) n
P1 C11 1.808(8) n
S1 C1 1.734(9) y
S2 C1 1.717(9) y
S3 C2 1.721(9) y
S4 C2 1.735(9) y
N1 C1 1.323(11) y
N1 C5 1.465(13) n
N1 C3 1.496(13) n
N2 C2 1.306(11) y
N2 C9 1.471(12) n
N2 C7 1.476(11) n
C3 C4 1.50(2) n
C5 C6 1.51(2) n
C7 C8 1.504(14) n
C9 C10 1.502(15) n
C11 C12 1.365(13) n
C11 C16 1.385(13) n
C12 C13 1.386(14) n
C13 C14 1.36(2) n
C14 C15 1.36(2) n
C15 C16 1.373(15) n
C21 C22 1.372(12) n
C21 C26 1.376(12) n
C22 C23 1.392(14) n
C23 C24 1.37(2) n
C24 C25 1.34(2) n
C25 C26 1.375(14) n
C31 C36 1.369(12) n
C31 C32 1.382(13) n
C32 C33 1.381(14) n
C33 C34 1.35(2) n
C34 C35 1.37(2) n
C35 C36 1.403(14) n
C41 C46 1.365(12) n
C41 C42 1.391(12) n
C42 C43 1.389(13) n
C43 C44 1.389(14) n
C44 C45 1.352(14) n
C45 C46 1.410(13) n
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_publ_flag
S4 Cd1 S1 C1 77.9(3) n
Br1 Cd1 S1 C1 -95.0(3) n
S3 Cd1 S1 C1 150.2(3) n
S2 Cd1 S1 C1 -5.0(3) n
S1 Cd1 S2 C1 5.1(3) n
S4 Cd1 S2 C1 -119.9(3) n
Br1 Cd1 S2 C1 123.0(3) n
S3 Cd1 S2 C1 -68.8(4) n
S1 Cd1 S3 C2 -123.9(3) n
S4 Cd1 S3 C2 -1.4(3) n
Br1 Cd1 S3 C2 110.2(3) n
S2 Cd1 S3 C2 -57.8(4) n
S1 Cd1 S4 C2 92.7(3) n
Br1 Cd1 S4 C2 -94.1(3) n
S3 Cd1 S4 C2 1.4(3) n
S2 Cd1 S4 C2 160.5(3) n
C5 N1 C1 S2 1.4(14) n
C3 N1 C1 S2 177.2(8) n
C5 N1 C1 S1 -177.6(8) n
C3 N1 C1 S1 -1.7(13) n
Cd1 S2 C1 N1 173.2(8) n
Cd1 S2 C1 S1 -7.9(5) n
Cd1 S1 C1 N1 -172.7(7) n
Cd1 S1 C1 S2 8.4(5) n
C9 N2 C2 S3 -179.4(7) n
C7 N2 C2 S3 4.9(13) n
C9 N2 C2 S4 -0.4(13) n
C7 N2 C2 S4 -176.0(7) n
Cd1 S3 C2 N2 -178.7(7) n
Cd1 S3 C2 S4 2.2(5) n
Cd1 S4 C2 N2 178.6(7) n
Cd1 S4 C2 S3 -2.3(5) n
C1 N1 C3 C4 -88.1(13) n
C5 N1 C3 C4 88.1(12) n
C1 N1 C5 C6 -99.5(12) n
C3 N1 C5 C6 84.4(12) n
C2 N2 C7 C8 92.0(11) n
C9 N2 C7 C8 -83.9(11) n
C2 N2 C9 C10 92.7(11) n
C7 N2 C9 C10 -91.3(11) n
C31 P1 C11 C12 -140.1(8) n
C41 P1 C11 C12 100.4(9) n
C21 P1 C11 C12 -18.3(10) n
C31 P1 C11 C16 43.6(9) n
C41 P1 C11 C16 -75.9(9) n
C21 P1 C11 C16 165.5(8) n
C16 C11 C12 C13 2.1(16) n
P1 C11 C12 C13 -174.0(8) n
C11 C12 C13 C14 -0.5(18) n
C12 C13 C14 C15 -1.(2) n
C13 C14 C15 C16 1.(2) n
C14 C15 C16 C11 0.8(18) n
C12 C11 C16 C15 -2.3(16) n
P1 C11 C16 C15 174.0(9) n
C31 P1 C21 C22 -172.7(7) n
C41 P1 C21 C22 -52.9(8) n
C11 P1 C21 C22 67.3(8) n
C31 P1 C21 C26 6.9(9) n
C41 P1 C21 C26 126.7(7) n
C11 P1 C21 C26 -113.1(8) n
C26 C21 C22 C23 0.3(15) n
P1 C21 C22 C23 179.9(8) n
C21 C22 C23 C24 -2.0(16) n
C22 C23 C24 C25 2.9(18) n
C23 C24 C25 C26 -2.2(19) n
C24 C25 C26 C21 0.5(17) n
C22 C21 C26 C25 0.4(14) n
P1 C21 C26 C25 -179.1(8) n
C41 P1 C31 C36 -10.5(9) n
C21 P1 C31 C36 107.7(8) n
C11 P1 C31 C36 -130.1(8) n
C41 P1 C31 C32 171.2(8) n
C21 P1 C31 C32 -70.6(9) n
C11 P1 C31 C32 51.6(9) n
C36 C31 C32 C33 -0.7(16) n
P1 C31 C32 C33 177.7(8) n
C31 C32 C33 C34 0.1(17) n
C32 C33 C34 C35 -0.1(18) n
C33 C34 C35 C36 0.6(18) n
C32 C31 C36 C35 1.1(15) n
P1 C31 C36 C35 -177.2(8) n
C34 C35 C36 C31 -1.1(16) n
C31 P1 C41 C46 78.4(8) n
C21 P1 C41 C46 -42.0(8) n
C11 P1 C41 C46 -163.3(7) n
C31 P1 C41 C42 -97.9(8) n
C21 P1 C41 C42 141.7(7) n
C11 P1 C41 C42 20.5(8) n
C46 C41 C42 C43 0.6(13) n
P1 C41 C42 C43 176.9(7) n
C41 C42 C43 C44 -1.5(14) n
C42 C43 C44 C45 1.3(15) n
C43 C44 C45 C46 -0.2(15) n
C42 C41 C46 C45 0.6(13) n
P1 C41 C46 C45 -175.8(7) n
C44 C45 C46 C41 -0.8(14) n
