#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/19/4021965.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_4021965
loop_
_publ_author_name
'Takashi Mino'
'Youichi Tanaka'
'Youtaro Hattori'
'Toshihiro Yabusaki'
'Hiroaki Saotome'
'Masami Sakamoto'
'Tsutomu Fujita'
_publ_section_title
;
 Synthesis and Optical Resolution of Aminophosphines with Axially
 Chiral C(aryl)-N(amine) Bonds for Use as Ligands in Asymmetric
 Catalysis
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7346
_journal_page_last               7353
_journal_paper_doi               10.1021/jo061261f
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C29 H26 Cl8 N P Pd'
_chemical_formula_weight         809.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Apr 16 11:50:00 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                92.460(4)
_cell_angle_beta                 97.8730(4)
_cell_angle_gamma                106.201(4)
_cell_formula_units_Z            2
_cell_length_a                   8.652(3)
_cell_length_b                   10.517(3)
_cell_length_c                   18.683(6)
_cell_measurement_temperature    100.2
_cell_volume                     1611.3(8)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.8709
_diffrn_measured_fraction_theta_max 0.8709
_diffrn_measurement_device_type  'Quantum CCD/Rigaku AFC7'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9766
_diffrn_reflns_theta_full        28.60
_diffrn_reflns_theta_max         28.60
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.88
_refine_diff_density_min         -1.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6427
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.2163
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00063|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                3392
_reflns_number_total             7176
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            jo061261fsi20060619_091401.cif
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C29 H26 Cl8 N P Pd '
_cod_database_code               4021965
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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
Pd(1) Pd 0.66013(6) 0.44005(5) 0.77430(3) 0.0224(1) Uani 1.00 d
Cl(1) Cl 0.5997(2) 0.5870(2) 0.8605(1) 0.0342(5) Uani 1.00 d
Cl(2) Cl 0.7321(2) 0.6080(2) 0.69940(10) 0.0299(4) Uani 1.00 d
Cl(3) Cl 0.9621(3) 0.0772(2) 0.3788(2) 0.0704(8) Uani 1.00 d
Cl(4) Cl 0.9568(3) 0.3358(3) 0.4397(1) 0.0635(7) Uani 1.00 d
Cl(5) Cl 0.6928(2) 0.1805(2) 0.3321(1) 0.0522(6) Uani 1.00 d
Cl(6) Cl 0.8509(4) 0.1801(3) 0.1778(2) 0.094(1) Uani 1.00 d
Cl(7) Cl 0.9456(4) 0.3803(3) 0.0784(2) 0.102(1) Uani 1.00 d
Cl(8) Cl 0.9832(4) 0.1142(3) 0.0551(2) 0.110(1) Uani 1.00 d
P(1) P 0.7237(2) 0.3098(2) 0.69563(9) 0.0211(4) Uani 1.00 d
N(1) N 0.6046(6) 0.2740(5) 0.8373(3) 0.023(1) Uani 1.00 d
C(1) C 0.7017(9) 0.3199(7) 0.9143(4) 0.034(2) Uani 1.00 d
C(2) C 0.582(1) 0.3388(8) 0.9640(4) 0.046(2) Uani 1.00 d
C(3) C 0.4191(9) 0.2900(7) 0.9165(4) 0.038(2) Uani 1.00 d
C(4) C 0.260(1) 0.2771(10) 0.9324(6) 0.066(3) Uani 1.00 d
C(5) C 0.126(1) 0.219(1) 0.8771(6) 0.080(4) Uani 1.00 d
C(6) C 0.145(1) 0.1723(10) 0.8084(6) 0.068(3) Uani 1.00 d
C(7) C 0.3059(10) 0.1943(8) 0.7915(5) 0.050(2) Uani 1.00 d
C(8) C 0.4318(8) 0.2488(6) 0.8464(4) 0.030(2) Uani 1.00 d
C(9) C 0.6013(7) 0.2731(6) 0.6066(4) 0.023(2) Uani 1.00 d
C(10) C 0.4705(8) 0.1566(7) 0.5898(4) 0.030(2) Uani 1.00 d
C(11) C 0.3762(8) 0.1336(7) 0.5220(4) 0.036(2) Uani 1.00 d
C(12) C 0.4092(8) 0.2240(7) 0.4702(4) 0.034(2) Uani 1.00 d
C(13) C 0.5346(9) 0.3373(7) 0.4863(4) 0.034(2) Uani 1.00 d
C(14) C 0.6303(8) 0.3628(6) 0.5542(4) 0.027(2) Uani 1.00 d
C(15) C 0.9342(8) 0.3592(6) 0.6818(4) 0.025(2) Uani 1.00 d
C(16) C 0.9830(8) 0.3014(7) 0.6239(4) 0.034(2) Uani 1.00 d
C(17) C 1.1515(9) 0.3369(8) 0.6170(4) 0.045(2) Uani 1.00 d
C(18) C 1.2628(8) 0.4283(8) 0.6674(4) 0.042(2) Uani 1.00 d
C(19) C 1.2154(8) 0.4825(7) 0.7244(4) 0.039(2) Uani 1.00 d
C(20) C 1.0514(8) 0.4505(7) 0.7329(4) 0.032(2) Uani 1.00 d
C(21) C 0.6907(7) 0.1574(6) 0.7388(4) 0.024(2) Uani 1.00 d
C(22) C 0.7241(8) 0.0445(6) 0.7066(4) 0.032(2) Uani 1.00 d
C(23) C 0.7030(9) -0.0678(7) 0.7421(4) 0.039(2) Uani 1.00 d
C(24) C 0.6447(10) -0.0723(7) 0.8079(4) 0.041(2) Uani 1.00 d
C(25) C 0.6082(9) 0.0331(7) 0.8414(4) 0.033(2) Uani 1.00 d
C(26) C 0.6362(8) 0.1521(6) 0.8056(4) 0.025(2) Uani 1.00 d
C(27) C 0.5470(10) 0.0130(7) 0.9130(4) 0.045(2) Uani 1.00 d
C(28) C 0.9026(9) 0.2210(8) 0.3616(4) 0.042(2) Uani 1.00 d
C(29) C 0.993(1) 0.244(1) 0.1207(5) 0.068(3) Uani 1.00 d
H(1) H 0.7835 0.4015 0.9135 0.0402 Uiso 1.00 calc
H(2) H 0.7512 0.2545 0.9312 0.0402 Uiso 1.00 calc
H(3) H 0.6046 0.4297 0.9805 0.0548 Uiso 1.00 calc
H(4) H 0.5864 0.2875 1.0045 0.0548 Uiso 1.00 calc
H(5) H 0.2436 0.3060 0.9790 0.0797 Uiso 1.00 calc
H(6) H 0.0194 0.2122 0.8867 0.0950 Uiso 1.00 calc
H(7) H 0.0521 0.1265 0.7740 0.0819 Uiso 1.00 calc
H(8) H 0.3240 0.1722 0.7441 0.0600 Uiso 1.00 calc
H(9) H 0.4469 0.0940 0.6249 0.0358 Uiso 1.00 calc
H(10) H 0.2877 0.0551 0.5106 0.0433 Uiso 1.00 calc
H(11) H 0.3437 0.2068 0.4236 0.0411 Uiso 1.00 calc
H(12) H 0.5569 0.3993 0.4508 0.0407 Uiso 1.00 calc
H(13) H 0.7173 0.4427 0.5649 0.0328 Uiso 1.00 calc
H(14) H 0.9048 0.2386 0.5893 0.0404 Uiso 1.00 calc
H(15) H 1.1869 0.2971 0.5781 0.0535 Uiso 1.00 calc
H(16) H 1.3745 0.4539 0.6619 0.0499 Uiso 1.00 calc
H(17) H 1.2951 0.5434 0.7593 0.0470 Uiso 1.00 calc
H(18) H 1.0195 0.4904 0.7728 0.0389 Uiso 1.00 calc
H(19) H 0.7600 0.0475 0.6606 0.0380 Uiso 1.00 calc
H(20) H 0.7282 -0.1429 0.7221 0.0471 Uiso 1.00 calc
H(21) H 0.6294 -0.1523 0.8314 0.0484 Uiso 1.00 calc
H(22) H 0.6269 -0.0076 0.9469 0.0538 Uiso 1.00 calc
H(23) H 0.4493 -0.0583 0.9064 0.0538 Uiso 1.00 calc
H(24) H 0.5264 0.0918 0.9302 0.0538 Uiso 1.00 calc
H(25) H 0.9584 0.2633 0.3231 0.0503 Uiso 1.00 calc
H(26) H 1.1031 0.2738 0.1496 0.0814 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pd Pd -0.999 1.007
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
Cl(1) Pd(1) Cl(2) 91.31(6) yes
Cl(1) Pd(1) P(1) 178.08(7) yes
Cl(1) Pd(1) N(1) 94.1(1) yes
Cl(2) Pd(1) P(1) 87.64(6) yes
Cl(2) Pd(1) N(1) 174.4(2) yes
P(1) Pd(1) N(1) 86.9(1) yes
Pd(1) P(1) C(9) 117.6(2) yes
Pd(1) P(1) C(15) 115.3(2) yes
Pd(1) P(1) C(21) 102.0(2) yes
C(9) P(1) C(15) 106.7(3) yes
C(9) P(1) C(21) 107.4(3) yes
C(15) P(1) C(21) 107.1(3) yes
Pd(1) N(1) C(1) 107.0(4) yes
Pd(1) N(1) C(8) 106.6(4) yes
Pd(1) N(1) C(26) 114.3(4) yes
C(1) N(1) C(8) 104.9(5) yes
C(1) N(1) C(26) 112.1(5) yes
C(8) N(1) C(26) 111.4(5) yes
N(1) C(1) C(2) 107.7(6) yes
C(1) C(2) C(3) 103.8(6) yes
C(2) C(3) C(4) 130.6(8) yes
C(2) C(3) C(8) 112.3(6) yes
C(4) C(3) C(8) 117.1(7) yes
C(3) C(4) C(5) 118.0(9) yes
C(4) C(5) C(6) 122.9(9) yes
C(5) C(6) C(7) 118.4(9) yes
C(6) C(7) C(8) 116.9(8) yes
N(1) C(8) C(3) 110.8(6) yes
N(1) C(8) C(7) 122.8(7) yes
C(3) C(8) C(7) 126.4(7) yes
P(1) C(9) C(10) 121.1(5) yes
P(1) C(9) C(14) 120.4(5) yes
C(10) C(9) C(14) 118.4(6) yes
C(9) C(10) C(11) 119.6(6) yes
C(10) C(11) C(12) 120.8(6) yes
C(11) C(12) C(13) 119.8(6) yes
C(12) C(13) C(14) 120.3(6) yes
C(9) C(14) C(13) 121.0(6) yes
P(1) C(15) C(16) 120.7(5) yes
P(1) C(15) C(20) 119.5(5) yes
C(16) C(15) C(20) 119.6(6) yes
C(15) C(16) C(17) 119.3(6) yes
C(16) C(17) C(18) 119.6(7) yes
C(17) C(18) C(19) 121.0(7) yes
C(18) C(19) C(20) 121.0(7) yes
C(15) C(20) C(19) 119.5(7) yes
P(1) C(21) C(22) 120.9(5) yes
P(1) C(21) C(26) 118.8(5) yes
C(22) C(21) C(26) 120.2(6) yes
C(21) C(22) C(23) 119.2(7) yes
C(22) C(23) C(24) 119.7(7) yes
C(23) C(24) C(25) 123.8(7) yes
C(24) C(25) C(26) 116.5(7) yes
C(24) C(25) C(27) 117.5(6) yes
C(26) C(25) C(27) 126.0(7) yes
N(1) C(26) C(21) 118.0(5) yes
N(1) C(26) C(25) 121.5(6) yes
C(21) C(26) C(25) 120.5(6) yes
Cl(3) C(28) Cl(4) 111.4(4) yes
Cl(3) C(28) Cl(5) 110.7(4) yes
Cl(4) C(28) Cl(5) 109.7(5) yes
Cl(6) C(29) Cl(7) 109.8(6) yes
Cl(6) C(29) Cl(8) 107.8(5) yes
Cl(7) C(29) Cl(8) 110.8(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd(1) Cl(1) 2.392(2) yes
Pd(1) Cl(2) 2.303(2) yes
Pd(1) P(1) 2.193(2) yes
Pd(1) N(1) 2.128(5) yes
Cl(3) C(28) 1.757(8) yes
Cl(4) C(28) 1.775(8) yes
Cl(5) C(28) 1.748(7) yes
Cl(6) C(29) 1.75(1) yes
Cl(7) C(29) 1.79(1) yes
Cl(8) C(29) 1.77(1) yes
P(1) C(9) 1.808(7) yes
P(1) C(15) 1.807(6) yes
P(1) C(21) 1.795(6) yes
N(1) C(1) 1.546(9) yes
N(1) C(8) 1.478(8) yes
N(1) C(26) 1.498(8) yes
C(1) C(2) 1.53(1) yes
C(2) C(3) 1.50(1) yes
C(3) C(4) 1.42(1) yes
C(3) C(8) 1.39(1) yes
C(4) C(5) 1.42(1) yes
C(5) C(6) 1.40(1) yes
C(6) C(7) 1.43(1) yes
C(7) C(8) 1.36(1) yes
C(9) C(10) 1.406(8) yes
C(9) C(14) 1.388(9) yes
C(10) C(11) 1.382(9) yes
C(11) C(12) 1.387(10) yes
C(12) C(13) 1.359(9) yes
C(13) C(14) 1.388(9) yes
C(15) C(16) 1.388(9) yes
C(15) C(20) 1.405(9) yes
C(16) C(17) 1.426(10) yes
C(17) C(18) 1.38(1) yes
C(18) C(19) 1.35(1) yes
C(19) C(20) 1.396(10) yes
C(21) C(22) 1.426(9) yes
C(21) C(26) 1.392(9) yes
C(22) C(23) 1.360(10) yes
C(23) C(24) 1.39(1) yes
C(24) C(25) 1.38(1) yes
C(25) C(26) 1.421(9) yes
C(25) C(27) 1.51(1) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cl(1) C(29) 3.441(10) 2_766
Cl(2) C(28) 3.538(7) 2_766
Cl(2) C(23) 3.553(7) 1_565
Cl(4) C(16) 3.460(8) .
Cl(4) C(17) 3.503(8) .
Cl(5) Cl(6) 3.356(4) .
Cl(5) C(23) 3.368(8) 2_656
Cl(5) C(24) 3.530(8) 2_656
Cl(6) C(28) 3.394(9) .
Cl(7) C(1) 3.401(8) 1_554
Cl(7) C(2) 3.462(9) 1_554
Cl(8) Cl(8) 3.197(7) 2_755
C(6) C(20) 3.55(1) 1_455
C(7) C(18) 3.51(1) 1_455
C(7) C(19) 3.57(1) 1_455
C(27) C(27) 3.46(2) 2_657
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
Pd(1) P(1) C(9) C(10) -95.7(5) yes
Pd(1) P(1) C(9) C(14) 81.3(6) yes
Pd(1) P(1) C(15) C(16) -167.3(5) yes
Pd(1) P(1) C(15) C(20) 17.0(6) yes
Pd(1) P(1) C(21) C(22) -177.7(5) yes
Pd(1) P(1) C(21) C(26) 0.5(5) yes
Pd(1) N(1) C(1) C(2) 104.9(5) yes
Pd(1) N(1) C(8) C(3) -105.8(5) yes
Pd(1) N(1) C(8) C(7) 73.1(7) yes
Pd(1) N(1) C(26) C(21) -2.5(7) yes
Pd(1) N(1) C(26) C(25) 179.0(5) yes
Cl(1) Pd(1) P(1) C(9) -122(2) yes
Cl(1) Pd(1) P(1) C(15) 4(2) yes
Cl(1) Pd(1) P(1) C(21) 120(2) yes
Cl(1) Pd(1) N(1) C(1) -51.5(4) yes
Cl(1) Pd(1) N(1) C(8) 60.4(4) yes
Cl(1) Pd(1) N(1) C(26) -176.1(4) yes
Cl(2) Pd(1) P(1) C(9) -65.4(2) yes
Cl(2) Pd(1) P(1) C(15) 61.8(2) yes
Cl(2) Pd(1) P(1) C(21) 177.5(2) yes
Cl(2) Pd(1) N(1) C(1) 114(1) yes
Cl(2) Pd(1) N(1) C(8) -133(1) yes
Cl(2) Pd(1) N(1) C(26) -9(1) yes
P(1) Pd(1) N(1) C(1) 126.9(4) yes
P(1) Pd(1) N(1) C(8) -121.3(4) yes
P(1) Pd(1) N(1) C(26) 2.2(4) yes
P(1) C(9) C(10) C(11) 177.9(6) yes
P(1) C(9) C(14) C(13) -178.3(5) yes
P(1) C(15) C(16) C(17) -176.3(5) yes
P(1) C(15) C(20) C(19) 176.2(5) yes
P(1) C(21) C(22) C(23) 177.7(5) yes
P(1) C(21) C(26) N(1) 1.3(8) yes
P(1) C(21) C(26) C(25) 179.8(5) yes
N(1) Pd(1) P(1) C(9) 115.8(3) yes
N(1) Pd(1) P(1) C(15) -117.0(3) yes
N(1) Pd(1) P(1) C(21) -1.4(2) yes
N(1) C(1) C(2) C(3) 5.7(7) yes
N(1) C(8) C(3) C(2) -4.1(8) yes
N(1) C(8) C(3) C(4) 177.4(7) yes
N(1) C(8) C(7) C(6) 178.5(7) yes
N(1) C(26) C(21) C(22) 179.4(5) yes
N(1) C(26) C(25) C(24) -178.7(6) yes
N(1) C(26) C(25) C(27) 0(1) yes
C(1) N(1) C(8) C(3) 7.5(7) yes
C(1) N(1) C(8) C(7) -173.6(7) yes
C(1) N(1) C(26) C(21) -124.5(6) yes
C(1) N(1) C(26) C(25) 57.0(7) yes
C(1) C(2) C(3) C(4) 177.1(8) yes
C(1) C(2) C(3) C(8) -1.2(8) yes
C(2) C(1) N(1) C(8) -8.0(7) yes
C(2) C(1) N(1) C(26) -129.1(6) yes
C(2) C(3) C(4) C(5) -175.7(9) yes
C(2) C(3) C(8) C(7) 177.1(7) yes
C(3) C(4) C(5) C(6) 0(1) yes
C(3) C(8) N(1) C(26) 128.9(6) yes
C(3) C(8) C(7) C(6) -2(1) yes
C(4) C(3) C(8) C(7) -1(1) yes
C(4) C(5) C(6) C(7) -5(1) yes
C(5) C(4) C(3) C(8) 2(1) yes
C(5) C(6) C(7) C(8) 5(1) yes
C(7) C(8) N(1) C(26) -52.2(8) yes
C(8) N(1) C(26) C(21) 118.3(6) yes
C(8) N(1) C(26) C(25) -60.2(8) yes
C(9) P(1) C(15) C(16) -34.8(6) yes
C(9) P(1) C(15) C(20) 149.6(5) yes
C(9) P(1) C(21) C(22) 58.1(6) yes
C(9) P(1) C(21) C(26) -123.8(5) yes
C(9) C(10) C(11) C(12) 0(1) yes
C(9) C(14) C(13) C(12) 0(1) yes
C(10) C(9) P(1) C(15) 133.0(6) yes
C(10) C(9) P(1) C(21) 18.5(6) yes
C(10) C(9) C(14) C(13) -1(1) yes
C(10) C(11) C(12) C(13) 0(1) yes
C(11) C(10) C(9) C(14) 0(1) yes
C(11) C(12) C(13) C(14) 0(1) yes
C(14) C(9) P(1) C(15) -49.9(6) yes
C(14) C(9) P(1) C(21) -164.5(5) yes
C(15) P(1) C(21) C(22) -56.2(6) yes
C(15) P(1) C(21) C(26) 122.0(5) yes
C(15) C(16) C(17) C(18) 0(1) yes
C(15) C(20) C(19) C(18) 0(1) yes
C(16) C(15) P(1) C(21) 80.0(6) yes
C(16) C(15) C(20) C(19) 0(1) yes
C(16) C(17) C(18) C(19) 1(1) yes
C(17) C(16) C(15) C(20) 0(1) yes
C(17) C(18) C(19) C(20) -1(1) yes
C(20) C(15) P(1) C(21) -95.6(6) yes
C(21) C(22) C(23) C(24) 1(1) yes
C(21) C(26) C(25) C(24) 2.8(10) yes
C(21) C(26) C(25) C(27) -179.0(6) yes
C(22) C(21) C(26) C(25) -2.0(9) yes
C(22) C(23) C(24) C(25) -1(1) yes
C(23) C(22) C(21) C(26) -0.4(10) yes
C(23) C(24) C(25) C(26) -1(1) yes
C(23) C(24) C(25) C(27) -179.6(7) yes
C(23) C(24) C(25) C(27) -179.6(7) yes
