#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:11:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179279 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/99/4319920.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_4319920
loop_
_publ_author_name
'Eugenio Simón-Manso'
'Mauricio Valderrama'
'Daphne Boys'
_publ_section_title
;
 Synthesis and Single-crystal Characterization of the Square Planar
 Complex [Ni{(SPPh2)2N-S,S'}2].2THF
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3647
_journal_page_last               3649
_journal_paper_doi               10.1021/ic001184l
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C56 H56 N2 Ni O2 P4 S4'
_chemical_formula_weight         1099.86
_chemical_name_systematic
;
 Bis(dithioimidodiphosphinate)nickel(II) ditetrahydrophuran
;
_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_creation_method           SHELXL
_cell_angle_alpha                113.600(10)
_cell_angle_beta                 90.660(10)
_cell_angle_gamma                99.98(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6860(10)
_cell_length_b                   11.588(2)
_cell_length_c                   13.564(2)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1368.5(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens R3m/V 4-circle diffractometer'
_diffrn_measurement_method       'θ/2θ 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  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6698
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 'every 98 reflections'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_description       brick
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          -0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0788P)²+0.2607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1310
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                4932
_reflns_number_total             6323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001184l.cif
_cod_data_source_block           eug
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1368.5(3)
_cod_database_code               4319920
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni Ni 0.0000 0.5000 0.0000 0.03247(13) Uani 1 d S .
P1 P 0.07263(7) 0.35191(6) -0.27373(5) 0.0367(2) Uani 1 d . .
P2 P 0.11743(7) 0.22421(6) -0.14527(5) 0.0372(2) Uani 1 d . .
S1 S 0.07583(7) 0.52304(6) -0.14728(5) 0.0411(2) Uani 1 d . .
S2 S -0.05200(7) 0.28551(5) -0.06861(5) 0.0385(2) Uani 1 d . .
N N 0.1425(2) 0.2471(2) -0.2532(2) 0.0445(5) Uani 1 d . .
C11 C 0.1703(3) 0.3884(2) -0.3742(2) 0.0427(6) Uani 1 d . .
C12 C 0.2729(3) 0.3216(3) -0.4224(3) 0.0615(8) Uani 1 d . .
H12 H 0.2940(3) 0.2570(3) -0.4004(3) 0.074 Uiso 1 d R .
C13 C 0.3446(4) 0.3484(5) -0.5022(3) 0.0867(13) Uani 1 d . .
H13 H 0.4138(4) 0.3002(5) -0.5386(3) 0.104 Uiso 1 d R .
C14 C 0.3140(4) 0.4418(4) -0.5300(3) 0.0747(10) Uani 1 d . .
H14 H 0.3654(4) 0.4630(4) -0.5825(3) 0.090 Uiso 1 d R .
C15 C 0.2141(5) 0.5099(4) -0.4819(3) 0.0775(11) Uani 1 d . .
H15 H 0.1948(5) 0.5767(4) -0.5017(3) 0.093 Uiso 1 d R .
C16 C 0.1405(4) 0.4818(3) -0.4048(3) 0.0699(10) Uani 1 d . .
H16 H 0.0661(4) 0.5259(3) -0.3735(3) 0.084 Uiso 1 d R .
C21 C 0.2761(3) 0.2903(2) -0.0540(2) 0.0471(6) Uani 1 d . .
C22 C 0.2708(4) 0.3350(3) 0.0570(3) 0.0617(8) Uani 1 d . .
H22 H 0.1817(4) 0.3337(3) 0.0873(3) 0.074 Uiso 1 d R .
C23 C 0.3960(5) 0.3802(4) 0.1245(3) 0.0862(12) Uani 1 d . .
H23 H 0.3931(5) 0.4079(4) 0.2012(3) 0.103 Uiso 1 d R .
C24 C 0.5234(5) 0.3816(4) 0.0824(4) 0.0910(13) Uani 1 d . .
H24 H 0.6083(5) 0.4171(4) 0.1301(4) 0.109 Uiso 1 d R .
C25 C 0.5290(4) 0.3379(5) -0.0273(5) 0.0929(13) Uani 1 d . .
H25 H 0.6198(4) 0.3395(5) -0.0550(5) 0.111 Uiso 1 d R .
C26 C 0.4062(4) 0.2918(4) -0.0966(3) 0.0717(9) Uani 1 d . .
H26 H 0.4117(4) 0.2623(4) -0.1732(3) 0.086 Uiso 1 d R .
C31 C -0.1052(3) 0.2831(2) -0.3380(2) 0.0446(6) Uani 1 d . .
C32 C -0.2200(3) 0.3388(3) -0.2977(2) 0.0573(7) Uani 1 d . .
H32 H -0.2067(3) 0.4148(3) -0.2316(2) 0.069 Uiso 1 d R .
C33 C -0.3539(4) 0.2815(4) -0.3505(3) 0.0753(10) Uani 1 d . .
H33 H -0.4318(4) 0.3225(4) -0.3232(3) 0.090 Uiso 1 d R .
C34 C -0.3739(5) 0.1730(4) -0.4416(3) 0.0835(12) Uani 1 d . .
H34 H -0.4669(5) 0.1343(4) -0.4772(3) 0.100 Uiso 1 d R .
C35 C -0.2611(5) 0.1158(4) -0.4829(3) 0.0838(12) Uani 1 d . .
H35 H -0.2762(5) 0.0387(4) -0.5481(3) 0.101 Uiso 1 d R .
C36 C -0.1266(4) 0.1707(3) -0.4313(2) 0.0645(8) Uani 1 d . .
H36 H -0.0483(4) 0.1304(3) -0.4589(2) 0.077 Uiso 1 d R .
C41 C 0.0833(3) 0.0532(2) -0.1820(2) 0.0416(6) Uani 1 d . .
C42 C 0.1088(4) 0.0049(3) -0.1069(3) 0.0635(9) Uani 1 d . .
H42 H 0.1507(4) 0.0617(3) -0.0356(3) 0.076 Uiso 1 d R .
C43 C 0.0727(5) -0.1264(3) -0.1347(3) 0.0775(11) Uani 1 d . .
H43 H 0.0936(5) -0.1605(3) -0.0837(3) 0.093 Uiso 1 d R .
C44 C 0.0122(5) -0.2067(3) -0.2345(3) 0.0765(11) Uani 1 d . .
H44 H -0.0157(5) -0.2968(3) -0.2519(3) 0.092 Uiso 1 d R .
C45 C -0.0106(5) -0.1609(3) -0.3097(3) 0.0840(12) Uani 1 d . .
H45 H -0.0531(5) -0.2187(3) -0.3806(3) 0.101 Uiso 1 d R .
C46 C 0.0239(4) -0.0298(3) -0.2835(2) 0.0666(9) Uani 1 d . .
H46 H 0.0085(4) 0.0034(3) -0.3363(2) 0.080 Uiso 1 d R .
O O 0.4771(6) 0.0632(7) 0.3107(4) 0.202(3) Uani 1 d . .
C1 C 0.3574(8) 0.0017(8) 0.2512(6) 0.153(3) Uani 1 d . .
H1A H 0.2776(8) 0.0259(8) 0.2902(6) 0.184 Uiso 1 d R .
H1B H 0.3520(8) -0.0890(8) 0.2279(6) 0.184 Uiso 1 d R .
C2 C 0.3635(9) 0.0299(10) 0.1555(7) 0.194(4) Uani 1 d . .
H2A H 0.3129(9) 0.0978(10) 0.1669(7) 0.232 Uiso 1 d R .
H2B H 0.3238(9) -0.0417(10) 0.0898(7) 0.232 Uiso 1 d R .
C3 C 0.5057(11) 0.0866(12) 0.1541(8) 0.226(5) Uani 1 d . .
H3A H 0.5182(11) 0.1550(12) 0.1302(8) 0.272 Uiso 1 d R .
H3B H 0.5452(11) 0.0173(12) 0.1046(8) 0.272 Uiso 1 d R .
C4 C 0.5687(9) 0.1153(11) 0.2594(7) 0.221(5) Uani 1 d . .
H4A H 0.6562(9) 0.0868(11) 0.2590(7) 0.265 Uiso 1 d R .
H4B H 0.5853(9) 0.2072(11) 0.2956(7) 0.265 Uiso 1 d R .
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'
P P 0.1023 0.0942 '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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_publ_flag
S1 Ni S1 180.0 2_565 . ?
S1 Ni S2 81.64(2) 2_565 . ?
S1 Ni S2 98.36(2) . . ?
S1 Ni S2 98.36(2) 2_565 2_565 ?
S1 Ni S2 81.64(2) . 2_565 ?
S2 Ni S2 180.0 . 2_565 ?
N P1 C11 106.10(12) . . ?
N P1 C31 110.80(12) . . ?
C11 P1 C31 104.56(12) . . ?
N P1 S1 118.19(9) . . ?
C11 P1 S1 106.15(9) . . ?
C31 P1 S1 109.98(10) . . ?
N P2 C41 107.94(11) . . ?
N P2 C21 110.15(13) . . ?
C41 P2 C21 106.37(12) . . ?
N P2 S2 115.67(9) . . ?
C41 P2 S2 104.92(9) . . ?
C21 P2 S2 111.20(10) . . ?
P1 S1 Ni 112.52(3) . . ?
P2 S2 Ni 106.15(4) . . ?
P1 N P2 119.82(13) . . ?
C12 C11 C16 119.2(3) . . ?
C12 C11 P1 120.6(2) . . ?
C16 C11 P1 120.2(2) . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 118.9(2) . . ?
C13 C12 H12 121.2(2) . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 119.5(2) . . ?
C12 C13 H13 120.8(2) . . ?
C13 C14 C15 121.1(3) . . ?
C13 C14 H14 120.1(2) . . ?
C15 C14 H14 118.8(2) . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.1(2) . . ?
C16 C15 H15 120.4(2) . . ?
C11 C16 C15 120.6(3) . . ?
C11 C16 H16 119.2(2) . . ?
C15 C16 H16 120.1(2) . . ?
C22 C21 C26 119.5(3) . . ?
C22 C21 P2 121.4(2) . . ?
C26 C21 P2 119.1(2) . . ?
C21 C22 C23 119.6(4) . . ?
C21 C22 H22 120.2(2) . . ?
C23 C22 H22 120.2(3) . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.2(3) . . ?
C22 C23 H23 120.0(3) . . ?
C23 C24 C25 119.9(4) . . ?
C23 C24 H24 119.6(3) . . ?
C25 C24 H24 120.4(3) . . ?
C24 C25 C26 120.8(4) . . ?
C24 C25 H25 118.3(3) . . ?
C26 C25 H25 120.9(3) . . ?
C25 C26 C21 119.6(4) . . ?
C25 C26 H26 119.9(3) . . ?
C21 C26 H26 120.5(2) . . ?
C36 C31 C32 119.0(3) . . ?
C36 C31 P1 118.4(2) . . ?
C32 C31 P1 122.6(2) . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 119.5(2) . . ?
C33 C32 H32 120.4(2) . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 H33 120.0(3) . . ?
C32 C33 H33 119.2(2) . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 H34 119.9(2) . . ?
C35 C34 H34 120.0(2) . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.6(2) . . ?
C36 C35 H35 120.1(2) . . ?
C31 C36 C35 119.9(4) . . ?
C31 C36 H36 119.6(2) . . ?
C35 C36 H36 120.5(2) . . ?
C46 C41 C42 119.2(3) . . ?
C46 C41 P2 119.9(2) . . ?
C42 C41 P2 120.7(2) . . ?
C41 C42 C43 119.7(3) . . ?
C41 C42 H42 120.2(2) . . ?
C43 C42 H42 120.1(2) . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8(2) . . ?
C42 C43 H43 119.9(2) . . ?
C43 C44 C45 120.5(3) . . ?
C43 C44 H44 119.6(2) . . ?
C45 C44 H44 119.9(2) . . ?
C44 C45 C46 120.1(3) . . ?
C44 C45 H45 120.1(2) . . ?
C46 C45 H45 119.8(2) . . ?
C41 C46 C45 120.0(3) . . ?
C41 C46 H46 119.4(2) . . ?
C45 C46 H46 120.6(2) . . ?
C1 O C4 112.4(6) . . ?
O C1 C2 106.2(7) . . ?
O C1 H1A 111.9(5) . . ?
C2 C1 H1A 112.4(5) . . ?
O C1 H1B 109.0(5) . . ?
C2 C1 H1B 107.7(5) . . ?
H1A C1 H1B 109.3 . . ?
C3 C2 C1 106.8(6) . . ?
C3 C2 H2A 104.0(7) . . ?
C1 C2 H2A 107.9(6) . . ?
C3 C2 H2B 114.8(7) . . ?
C1 C2 H2B 114.2(5) . . ?
H2A C2 H2B 108.5 . . ?
C2 C3 C4 103.8(7) . . ?
C2 C3 H3A 115.5(6) . . ?
C4 C3 H3A 117.1(7) . . ?
C2 C3 H3B 104.5(7) . . ?
C4 C3 H3B 106.1(7) . . ?
H3A C3 H3B 108.8 . . ?
O C4 C3 109.1(7) . . ?
O C4 H4A 109.8(6) . . ?
C3 C4 H4A 114.1(7) . . ?
O C4 H4B 109.9(6) . . ?
C3 C4 H4B 104.8(8) . . ?
H4A C4 H4B 109.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni S1 2.2348(7) 2_565 ?
Ni S1 2.2348(7) . ?
Ni S2 2.2362(7) . ?
Ni S2 2.2362(7) 2_565 ?
P1 N 1.600(2) . ?
P1 C11 1.812(3) . ?
P1 C31 1.816(3) . ?
P1 S1 2.0321(9) . ?
P2 N 1.603(2) . ?
P2 C41 1.806(2) . ?
P2 C21 1.809(3) . ?
P2 S2 2.0324(10) . ?
C11 C12 1.375(4) . ?
C11 C16 1.376(4) . ?
C12 C13 1.401(4) . ?
C12 H12 0.96 . ?
C13 C14 1.355(5) . ?
C13 H13 0.96 . ?
C14 C15 1.361(6) . ?
C14 H14 0.96 . ?
C15 C16 1.385(4) . ?
C15 H15 0.96 . ?
C16 H16 0.96 . ?
C21 C22 1.388(4) . ?
C21 C26 1.392(4) . ?
C22 C23 1.397(5) . ?
C22 H22 0.96 . ?
C23 C24 1.366(6) . ?
C23 H23 0.96 . ?
C24 C25 1.372(6) . ?
C24 H24 0.96 . ?
C25 C26 1.392(6) . ?
C25 H25 0.96 . ?
C26 H26 0.96 . ?
C31 C36 1.386(4) . ?
C31 C32 1.390(4) . ?
C32 C33 1.392(5) . ?
C32 H32 0.96 . ?
C33 C34 1.347(6) . ?
C33 H33 0.96 . ?
C34 C35 1.383(6) . ?
C34 H34 0.96 . ?
C35 C36 1.389(5) . ?
C35 H35 0.96 . ?
C36 H36 0.96 . ?
C41 C46 1.372(4) . ?
C41 C42 1.382(4) . ?
C42 C43 1.390(4) . ?
C42 H42 0.96 . ?
C43 C44 1.351(5) . ?
C43 H43 0.96 . ?
C44 C45 1.356(5) . ?
C44 H44 0.96 . ?
C45 C46 1.391(4) . ?
C45 H45 0.96 . ?
C46 H46 0.96 . ?
O C1 1.317(7) . ?
O C4 1.341(8) . ?
C1 C2 1.459(9) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C2 C3 1.423(10) . ?
C2 H2A 0.96 . ?
C2 H2B 0.96 . ?
C3 C4 1.433(10) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N P1 S1 Ni -49.42(11) . . . . ?
C11 P1 S1 Ni -168.28(9) . . . . ?
C31 P1 S1 Ni 79.15(9) . . . . ?
S2 Ni S1 P1 -1.60(4) . . . . ?
S2 Ni S1 P1 178.40(4) 2_565 . . . ?
N P2 S2 Ni -69.48(10) . . . . ?
C41 P2 S2 Ni 171.72(9) . . . . ?
C21 P2 S2 Ni 57.13(10) . . . . ?
S1 Ni S2 P2 -131.86(4) 2_565 . . . ?
S1 Ni S2 P2 48.14(4) . . . . ?
C11 P1 N P2 160.9(2) . . . . ?
C31 P1 N P2 -86.2(2) . . . . ?
S1 P1 N P2 42.0(2) . . . . ?
C41 P2 N P1 137.1(2) . . . . ?
C21 P2 N P1 -107.2(2) . . . . ?
S2 P2 N P1 20.0(2) . . . . ?
N P1 C11 C12 5.2(3) . . . . ?
C31 P1 C11 C12 -112.0(3) . . . . ?
S1 P1 C11 C12 131.7(2) . . . . ?
N P1 C11 C16 -176.2(3) . . . . ?
C31 P1 C11 C16 66.6(3) . . . . ?
S1 P1 C11 C16 -49.7(3) . . . . ?
C16 C11 C12 C13 -0.5(5) . . . . ?
P1 C11 C12 C13 178.2(3) . . . . ?
C11 C12 C13 C14 1.1(6) . . . . ?
C12 C13 C14 C15 -0.2(7) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
C12 C11 C16 C15 -1.0(5) . . . . ?
P1 C11 C16 C15 -179.7(3) . . . . ?
C14 C15 C16 C11 1.9(6) . . . . ?
N P2 C21 C22 151.1(2) . . . . ?
C41 P2 C21 C22 -92.2(3) . . . . ?
S2 P2 C21 C22 21.5(3) . . . . ?
N P2 C21 C26 -31.2(3) . . . . ?
C41 P2 C21 C26 85.5(3) . . . . ?
S2 P2 C21 C26 -160.8(2) . . . . ?
C26 C21 C22 C23 -0.4(5) . . . . ?
P2 C21 C22 C23 177.3(3) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C24 C25 C26 C21 0.0(6) . . . . ?
C22 C21 C26 C25 0.2(5) . . . . ?
P2 C21 C26 C25 -177.6(3) . . . . ?
N P1 C31 C36 -52.4(3) . . . . ?
C11 P1 C31 C36 61.5(3) . . . . ?
S1 P1 C31 C36 175.1(2) . . . . ?
N P1 C31 C32 127.8(2) . . . . ?
C11 P1 C31 C32 -118.3(2) . . . . ?
S1 P1 C31 C32 -4.7(3) . . . . ?
C36 C31 C32 C33 0.3(4) . . . . ?
P1 C31 C32 C33 180.0(2) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C32 C33 C34 C35 1.1(6) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
C32 C31 C36 C35 0.1(5) . . . . ?
P1 C31 C36 C35 -179.6(3) . . . . ?
C34 C35 C36 C31 0.1(6) . . . . ?
N P2 C41 C46 -27.9(3) . . . . ?
C21 P2 C41 C46 -146.1(3) . . . . ?
S2 P2 C41 C46 96.0(3) . . . . ?
N P2 C41 C42 155.9(3) . . . . ?
C21 P2 C41 C42 37.7(3) . . . . ?
S2 P2 C41 C42 -80.2(3) . . . . ?
C46 C41 C42 C43 -0.7(5) . . . . ?
P2 C41 C42 C43 175.5(3) . . . . ?
C41 C42 C43 C44 -0.3(6) . . . . ?
C42 C43 C44 C45 1.7(7) . . . . ?
C43 C44 C45 C46 -2.1(7) . . . . ?
C42 C41 C46 C45 0.3(5) . . . . ?
P2 C41 C46 C45 -175.9(3) . . . . ?
C44 C45 C46 C41 1.1(6) . . . . ?
C4 O C1 C2 -8.0(12) . . . . ?
O C1 C2 C3 12.9(12) . . . . ?
C1 C2 C3 C4 -12.5(13) . . . . ?
C1 O C4 C3 0.0(14) . . . . ?
C2 C3 C4 O 8.1(14) . . . . ?
