#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:06:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178985 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/08/4120819.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_4120819
loop_
_publ_author_name
'Wan Pyo Hong'
'Andrei V. Iosub'
'Shannon S. Stahl'
_publ_contact_author_address
;
1101 University Ave.
Madison, WI 53706
;
_publ_contact_author_email       stahl@chem.wisc.edu
_publ_contact_author_name        'Shannon Stahl'
_publ_section_title
;
 Pd-Catalyzed Semmler-Wolff Reactions for the Conversion of Substituted
 Cyclohexenone Oximes to Primary Anilines
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13664
_journal_page_last               13667
_journal_paper_doi               10.1021/ja4073172
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
'C53 H76 F5 N O2 P2 Pd, 0.53(C5 H12), 0.47(C H2 Cl2)'
_chemical_formula_sum            'C56.11 H83.29 Cl0.94 F5 N O2 P2 Pd'
_chemical_formula_weight         1100.65
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2013-01-25
_audit_creation_method
;
  Olex2 1.2-alpha
  (compiled Nov  5 2012 18:25:38, GUI svn.r4372)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.35(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.671(4)
_cell_length_b                   16.829(7)
_cell_length_c                   16.875(7)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.32
_cell_volume                     2730(2)
_computing_cell_refinement       'SAINT+ Ver. 7.68A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 Ver. 2012.14-3 (Bruker-AXS, 2012)'
_computing_data_reduction        'SAINT+ Ver. 7.68A'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008-2012)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37509
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         1.214
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.9216
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0760 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.9283.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.058
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5718
_refine_ls_number_restraints     247
_refine_ls_restrained_S_all      2.619
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0372P)²+4.3638P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5049
_reflns_number_total             5718
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja4073172_si_001.cif
_cod_data_source_block           Stahl159
_cod_original_cell_volume        2729.6(18)
_cod_database_code               4120819
_cod_database_fobs_code          4120819
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  {H17A,H17B} of C17, {H18A,H18B} of C18, H7 of C7, {H12A,H12B} of C12, {H4A,
  H4B} of C4, {H8A,H8B} of C8, {H5A,H5B} of C5, {H3A,H3B} of C3, {H14A,H14B} of
  C14, {H9A,H9B} of C9, {H15A,H15B} of C15, {H16A,H16B} of C16, {H11A,H11B} of
  C11, {H10A,H10B} of C10, H13 of C13, {H6A,H6B} of C6, {H2A,H2B} of C2, H1 of
  C1, H30 of C30, H29 of C29, {H26A,H26B} of C26, {H25A,H25B} of C25, {H27A,
  H27B} of C27, {H3SA,H3SB} of C3S, {H2SA,H2SB} of C2S, H32A of C32A, H31A of
  C31A, H30A of C30A, H29A of C29A, {H27C,H27D} of C27A, {H26C,H26D} of C26A,
  {H25C,H25D} of C25A, H32 of C32, H31 of C31, {H6SA,H6SB} of C6S, {H4SA,H4SB}
  of C4S
 At 1.5 times of:
  {H1SA,H1SB,H1SC} of C1S, {H5SA,H5SB,H5SC} of C5S
2. Restrained distances
 C6S-Cl2S ~ C6S-Cl1S
 with sigma of 0.0005
3. Uiso/Uaniso restraints and constraints
N1 ~ C24 ~ C25 ~ C26 ~ C27 ~ C28 ~ C29 ~ C30 ~ C31 ~ C32 ~ C33 ~ N1A ~ C24A 
~ C25A ~ C26A ~ C27A ~ C28A ~ C29A ~ C30A ~ C31A ~ C32A ~ C33A: within 1.7A 
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C6S) ~ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. others
 Sof(N1)=Sof(C24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=1-Sof(C24)=1-Sof(C24)=1-Sof(C24)=
 1-Sof(C24)=1-Sof(C24)=1-Sof(C24)=1-Sof(C24)=1-Sof(C24)=1-Sof(C24)=1-Sof(C24)=1-
 Sof(C24)=1-Sof(C24)=1-Sof(C24)=1-Sof(C24)=1-Sof(C24)=1-Sof(C24)=1-Sof(C24)=1-
 Sof(C24)=1-Sof(C24)=1-Sof(C24)=1-Sof(C24)
 Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(C3S)=
 Sof(H3SA)=Sof(H3SB)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=
 Sof(H5SC)=1-Sof(H1SA)=1-Sof(H1SA)=1-Sof(H1SA)=1-Sof(H1SA)=1-Sof(H1SA)
5.a Free rotating group:
 N1(C24,C25,C26,C27,C28,C29,C30,C31,C32,C33), N1A(C24A,C25A,C26A,C27A,C28A,
 C29A,C30A,C31A,C32A,C33A), C1S(C2S,C3S,C4S,C5S,Cl2S,Cl1S,C6S)
5.b Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C25(H25A,H25B),
  C26(H26A,H26B), C27(H27A,H27B), C25A(H25C,H25D), C26A(H26C,H26D), C27A(H27C,
 H27D), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C6S(H6SA,H6SB)
5.d Aromatic/amide H refined with riding coordinates:
 C29(H29), C30(H30), C31(H31), C32(H32), C29A(H29A), C30A(H30A), C31A(H31A),
 C32A(H32A)
5.e Idealised Me refined with riding coordinates:
 C1S(H1SA,H1SB,H1SC), C5S(H5SA,H5SB,H5SC)
;
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.935
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2012-6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.94947(3) 0.7500 0.23481(2) 0.01998(9) Uani 1 2 d S T P . .
P1 P 0.92982(7) 0.61042(4) 0.24150(4) 0.02321(15) Uani 1 1 d . . . . .
F1 F 1.28363(17) 0.60999(10) 0.44206(10) 0.0345(4) Uani 1 1 d . . . . .
F2 F 1.4182(2) 0.61041(13) 0.59031(11) 0.0529(5) Uani 1 1 d . . . . .
F3 F 1.4903(3) 0.7500 0.66423(16) 0.0651(9) Uani 1 2 d S T P . .
O1 O 1.0783(3) 0.7500 0.34568(14) 0.0236(5) Uani 1 2 d S T P A .
O2 O 1.2870(3) 0.7500 0.29823(16) 0.0341(7) Uani 1 2 d S T P A .
C1 C 0.8434(3) 0.58104(17) 0.32933(16) 0.0275(6) Uani 1 1 d . . . . .
H1 H 0.8252 0.5226 0.3252 0.033 Uiso 1 1 calc R U . . .
C2 C 0.9290(3) 0.59622(19) 0.40986(16) 0.0302(6) Uani 1 1 d . . . . .
H2A H 1.0182 0.5670 0.4123 0.036 Uiso 1 1 calc R U . . .
H2B H 0.9502 0.6536 0.4157 0.036 Uiso 1 1 calc R U . . .
C3 C 0.8482(3) 0.5690(2) 0.47753(19) 0.0439(8) Uani 1 1 d . . . . .
H3A H 0.9040 0.5797 0.5292 0.053 Uiso 1 1 calc R U . . .
H3B H 0.8322 0.5110 0.4733 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7084(3) 0.6117(3) 0.47535(19) 0.0502(9) Uani 1 1 d . . . . .
H4A H 0.6572 0.5914 0.5188 0.060 Uiso 1 1 calc R U . . .
H4B H 0.7243 0.6693 0.4840 0.060 Uiso 1 1 calc R U . . .
C5 C 0.6220(3) 0.5986(2) 0.3956(2) 0.0466(8) Uani 1 1 d . . . . .
H5A H 0.5353 0.6301 0.3938 0.056 Uiso 1 1 calc R U . . .
H5B H 0.5961 0.5418 0.3901 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7018(3) 0.62285(19) 0.32657(17) 0.0318(6) Uani 1 1 d . . . . .
H6A H 0.7165 0.6811 0.3282 0.038 Uiso 1 1 calc R U . . .
H6B H 0.6455 0.6098 0.2756 0.038 Uiso 1 1 calc R U . . .
C7 C 0.8177(3) 0.56394(18) 0.15741(17) 0.0306(6) Uani 1 1 d . . . . .
H7 H 0.7377 0.6013 0.1456 0.037 Uiso 1 1 calc R U . . .
C8 C 0.8887(3) 0.5608(2) 0.08034(17) 0.0385(7) Uani 1 1 d . . . . .
H8A H 0.9299 0.6132 0.0706 0.046 Uiso 1 1 calc R U . . .
H8B H 0.9646 0.5210 0.0861 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7827(3) 0.5384(2) 0.00945(19) 0.0449(9) Uani 1 1 d . . . . .
H9A H 0.7092 0.5795 0.0022 0.054 Uiso 1 1 calc R U . . .
H9B H 0.8297 0.5364 -0.0397 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7176(4) 0.4589(2) 0.0227(2) 0.0551(10) Uani 1 1 d . . . . .
H10A H 0.7898 0.4170 0.0254 0.066 Uiso 1 1 calc R U . . .
H10B H 0.6469 0.4467 -0.0226 0.066 Uiso 1 1 calc R U . . .
C11 C 0.6495(4) 0.4595(2) 0.1000(2) 0.0535(10) Uani 1 1 d . . . . .
H11A H 0.6123 0.4059 0.1092 0.064 Uiso 1 1 calc R U . . .
H11B H 0.5704 0.4972 0.0945 0.064 Uiso 1 1 calc R U . . .
C12 C 0.7519(3) 0.4836(2) 0.1722(2) 0.0445(8) Uani 1 1 d . . . . .
H12A H 0.7020 0.4868 0.2203 0.053 Uiso 1 1 calc R U . . .
H12B H 0.8255 0.4428 0.1818 0.053 Uiso 1 1 calc R U . . .
C13 C 1.1017(3) 0.56174(18) 0.25630(16) 0.0305(6) Uani 1 1 d . . . . .
H13 H 1.1459 0.5822 0.3087 0.037 Uiso 1 1 calc R U . . .
C14 C 1.1995(3) 0.5880(2) 0.19548(17) 0.0356(7) Uani 1 1 d . . . . .
H14A H 1.1657 0.5669 0.1421 0.043 Uiso 1 1 calc R U . . .
H14B H 1.2008 0.6468 0.1922 0.043 Uiso 1 1 calc R U . . .
C15 C 1.3470(3) 0.5570(3) 0.2212(2) 0.0491(9) Uani 1 1 d . . . . .
H15A H 1.4083 0.5714 0.1801 0.059 Uiso 1 1 calc R U . . .
H15B H 1.3841 0.5830 0.2717 0.059 Uiso 1 1 calc R U . . .
C16 C 1.3494(3) 0.4672(3) 0.2326(2) 0.0548(10) Uani 1 1 d . . . . .
H16A H 1.3229 0.4410 0.1807 0.066 Uiso 1 1 calc R U . . .
H16B H 1.4449 0.4501 0.2524 0.066 Uiso 1 1 calc R U . . .
C17 C 1.2509(4) 0.4418(2) 0.2910(2) 0.0499(9) Uani 1 1 d . . . . .
H17A H 1.2835 0.4633 0.3444 0.060 Uiso 1 1 calc R U . . .
H17B H 1.2510 0.3831 0.2948 0.060 Uiso 1 1 calc R U . . .
C18 C 1.1020(3) 0.4709(2) 0.26554(19) 0.0390(7) Uani 1 1 d . . . . .
H18A H 1.0658 0.4459 0.2143 0.047 Uiso 1 1 calc R U . . .
H18B H 1.0406 0.4554 0.3062 0.047 Uiso 1 1 calc R U . . .
C19 C 1.2100(4) 0.7500 0.3508(2) 0.0220(7) Uani 1 2 d S T P . .
C20 C 1.2798(4) 0.7500 0.4373(2) 0.0237(8) Uani 1 2 d S T P A .
C21 C 1.3158(3) 0.68030(17) 0.47743(16) 0.0275(6) Uani 1 1 d . . . . .
C22 C 1.3858(3) 0.6794(2) 0.55315(17) 0.0367(7) Uani 1 1 d . . . . .
C23 C 1.4217(5) 0.7500 0.5908(2) 0.0400(11) Uani 1 2 d S T P . .
N1 N 0.8506(3) 0.7490(9) 0.1272(2) 0.0330(13) Uani 0.336(2) 1 d G U P A -1
C24 C 0.7176(3) 0.7471(6) 0.10555(16) 0.0393(12) Uani 0.336(2) 1 d G U P A -1
C25 C 0.6071(4) 0.7600(5) 0.16420(16) 0.0387(17) Uani 0.336(2) 1 d G U P A -1
H25A H 0.6419 0.7390 0.2175 0.046 Uiso 0.336(2) 1 calc R U P A -1
H25B H 0.5882 0.8175 0.1695 0.046 Uiso 0.336(2) 1 calc R U P A -1
C26 C 0.4733(4) 0.7165(5) 0.1318(2) 0.0494(18) Uani 0.336(2) 1 d G U P A -1
H26A H 0.4929 0.6588 0.1299 0.059 Uiso 0.336(2) 1 calc R U P A -1
H26B H 0.4025 0.7246 0.1692 0.059 Uiso 0.336(2) 1 calc R U P A -1
C27 C 0.4149(3) 0.7432(5) 0.0513(2) 0.0568(18) Uani 0.336(2) 1 d G U P A -1
H27A H 0.3695 0.7954 0.0560 0.068 Uiso 0.336(2) 1 calc R U P A -1
H27B H 0.3425 0.7050 0.0297 0.068 Uiso 0.336(2) 1 calc R U P A -1
C28 C 0.5225(3) 0.7505(4) -0.00719(18) 0.0543(13) Uani 0.336(2) 1 d G U P A -1
C29 C 0.4795(4) 0.7557(6) -0.08912(19) 0.0580(16) Uani 0.336(2) 1 d G U P A -1
H29 H 0.3829 0.7545 -0.1073 0.070 Uiso 0.336(2) 1 calc R U P A -1
C30 C 0.5757(5) 0.7625(6) -0.14444(16) 0.0560(18) Uani 0.336(2) 1 d G U P A -1
H30 H 0.5442 0.7659 -0.1997 0.067 Uiso 0.336(2) 1 calc R U P A -1
C31 C 0.7220(5) 0.7644(6) -0.11841(17) 0.0600(19) Uani 0.336(2) 1 d G U P A -1
H31 H 0.7877 0.7691 -0.1561 0.072 Uiso 0.336(2) 1 calc R U P A -1
C32 C 0.7664(4) 0.7593(6) -0.03737(18) 0.0581(17) Uani 0.336(2) 1 d G U P A -1
H32 H 0.8629 0.7605 -0.0193 0.070 Uiso 0.336(2) 1 calc R U P A -1
C33 C 0.6662(3) 0.7523(4) 0.01910(15) 0.0543(13) Uani 0.336(2) 1 d G U P A -1
N1A N 0.8328(9) 0.7635(12) 0.1347(3) 0.0371(18) Uani 0.164(2) 1 d G U P A -2
C24A C 0.8669(7) 0.7517(8) 0.0643(3) 0.0411(15) Uani 0.164(2) 1 d G U P A -2
C25A C 1.0152(7) 0.7370(8) 0.0457(5) 0.044(2) Uani 0.164(2) 1 d G U P A -2
H25C H 1.0328 0.6790 0.0453 0.053 Uiso 0.164(2) 1 calc R U P A -2
H25D H 1.0809 0.7608 0.0883 0.053 Uiso 0.164(2) 1 calc R U P A -2
C26A C 1.0423(7) 0.7722(8) -0.0350(6) 0.052(3) Uani 0.164(2) 1 d G U P A -2
H26C H 1.0311 0.8306 -0.0339 0.063 Uiso 0.164(2) 1 calc R U P A -2
H26D H 1.1389 0.7603 -0.0454 0.063 Uiso 0.164(2) 1 calc R U P A -2
C27A C 0.9400(8) 0.7367(9) -0.1014(4) 0.057(3) Uani 0.164(2) 1 d G U P A -2
H27C H 0.9509 0.7644 -0.1521 0.068 Uiso 0.164(2) 1 calc R U P A -2
H27D H 0.9626 0.6799 -0.1083 0.068 Uiso 0.164(2) 1 calc R U P A -2
C28A C 0.7902(8) 0.7439(9) -0.0837(3) 0.0581(18) Uani 0.164(2) 1 d G U P A -2
C29A C 0.6822(9) 0.7436(13) -0.1465(3) 0.0548(19) Uani 0.164(2) 1 d G U P A -2
H29A H 0.7042 0.7393 -0.1999 0.066 Uiso 0.164(2) 1 calc R U P A -2
C30A C 0.5434(9) 0.7493(16) -0.1322(5) 0.0534(19) Uani 0.164(2) 1 d G U P A -2
H30A H 0.4717 0.7487 -0.1754 0.064 Uiso 0.164(2) 1 calc R U P A -2
C31A C 0.5101(7) 0.7560(16) -0.0537(5) 0.0554(18) Uani 0.164(2) 1 d G U P A -2
H31A H 0.4156 0.7598 -0.0436 0.067 Uiso 0.164(2) 1 calc R U P A -2
C32A C 0.6158(7) 0.7568(13) 0.0092(4) 0.0535(17) Uani 0.164(2) 1 d G U P A -2
H32A H 0.5929 0.7616 0.0623 0.064 Uiso 0.164(2) 1 calc R U P A -2
C33A C 0.7563(7) 0.7507(8) -0.0047(3) 0.0500(16) Uani 0.164(2) 1 d G U P A -2
C1S C 1.0157(5) 0.2543(13) 0.3966(3) 0.163(18) Uiso 0.265(3) 1 d G . P B -1
H1SA H 1.0480 0.3089 0.4066 0.245 Uiso 0.265(3) 1 calc R U P B -1
H1SB H 1.0938 0.2210 0.3846 0.245 Uiso 0.265(3) 1 calc R U P B -1
H1SC H 0.9777 0.2337 0.4440 0.245 Uiso 0.265(3) 1 calc R U P B -1
C2S C 0.9030(4) 0.2532(6) 0.3261(2) 0.134(8) Uiso 0.265(3) 1 d G . P B -1
H2SA H 0.8448 0.2054 0.3307 0.161 Uiso 0.265(3) 1 calc R U P B -1
H2SB H 0.8426 0.3002 0.3302 0.161 Uiso 0.265(3) 1 calc R U P B -1
C3S C 0.9516(6) 0.2533(12) 0.2463(2) 0.071(4) Uiso 0.265(3) 1 d G . P B -1
H3SA H 1.0130 0.2065 0.2439 0.085 Uiso 0.265(3) 1 calc R U P B -1
H3SB H 1.0109 0.3009 0.2434 0.085 Uiso 0.265(3) 1 calc R U P B -1
C4S C 0.8525(9) 0.2523(13) 0.1727(2) 0.091(5) Uiso 0.265(3) 1 d G . P B -1
H4SA H 0.7932 0.2047 0.1760 0.109 Uiso 0.265(3) 1 calc R U P B -1
H4SB H 0.7911 0.2990 0.1754 0.109 Uiso 0.265(3) 1 calc R U P B -1
C5S C 0.8980(13) 0.252(2) 0.0939(2) 0.103(5) Uiso 0.265(3) 1 d G . P B -1
H5SA H 0.9394 0.2007 0.0837 0.154 Uiso 0.265(3) 1 calc R U P B -1
H5SB H 0.9673 0.2943 0.0905 0.154 Uiso 0.265(3) 1 calc R U P B -1
H5SC H 0.8181 0.2619 0.0541 0.154 Uiso 0.265(3) 1 calc R U P B -1
Cl2S Cl 0.9756(6) 0.2352(12) 0.4143(3) 0.095(5) Uani 0.235(3) 1 d DG . P B -2
Cl1S Cl 0.8184(5) 0.2784(5) 0.2668(3) 0.105(4) Uani 0.235(3) 1 d DG . P B -2
C6S C 0.9802(4) 0.2537(11) 0.3178(3) 0.123(7) Uani 0.235(3) 1 d DG U P B -2
H6SA H 1.0167 0.2062 0.2924 0.148 Uiso 0.235(3) 1 calc R U P B -2
H6SB H 1.0458 0.2980 0.3121 0.148 Uiso 0.235(3) 1 calc R U P B -2
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'
Cl Cl 0.1484 0.1585 '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'
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'
Pd Pd -0.9988 1.0072 '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
P1 Pd1 P1 168.74(3) . 4_575
O1 Pd1 P1 90.019(18) . 4_575
O1 Pd1 P1 90.019(18) . .
N1 Pd1 P1 91.1(5) . 4_575
N1 Pd1 P1 90.1(5) . .
N1 Pd1 O1 173.49(14) . .
N1A Pd1 P1 96.7(6) . .
N1A Pd1 P1 83.3(6) . 4_575
N1A Pd1 O1 173.3(6) . .
C1 P1 Pd1 110.53(9) . .
C1 P1 C7 102.85(13) . .
C7 P1 Pd1 115.16(10) . .
C13 P1 Pd1 111.86(10) . .
C13 P1 C1 104.67(13) . .
C13 P1 C7 110.90(13) . .
C19 O1 Pd1 123.1(2) . .
P1 C1 H1 107.4 . .
C2 C1 P1 114.77(19) . .
C2 C1 H1 107.4 . .
C2 C1 C6 110.0(2) . .
C6 C1 P1 109.51(19) . .
C6 C1 H1 107.4 . .
C1 C2 H2A 109.6 . .
C1 C2 H2B 109.6 . .
H2A C2 H2B 108.2 . .
C3 C2 C1 110.1(2) . .
C3 C2 H2A 109.6 . .
C3 C2 H2B 109.6 . .
C2 C3 H3A 109.3 . .
C2 C3 H3B 109.3 . .
C2 C3 C4 111.5(3) . .
H3A C3 H3B 108.0 . .
C4 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
C5 C4 C3 110.6(3) . .
C5 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
C4 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
C4 C5 C6 111.3(3) . .
H5A C5 H5B 108.0 . .
C6 C5 H5A 109.4 . .
C6 C5 H5B 109.4 . .
C1 C6 H6A 109.1 . .
C1 C6 H6B 109.1 . .
C5 C6 C1 112.3(2) . .
C5 C6 H6A 109.1 . .
C5 C6 H6B 109.1 . .
H6A C6 H6B 107.9 . .
P1 C7 H7 105.1 . .
C8 C7 P1 112.5(2) . .
C8 C7 H7 105.1 . .
C12 C7 P1 117.8(2) . .
C12 C7 H7 105.1 . .
C12 C7 C8 109.9(3) . .
C7 C8 H8A 109.6 . .
C7 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
C9 C8 C7 110.3(2) . .
C9 C8 H8A 109.6 . .
C9 C8 H8B 109.6 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 108.0 . .
C10 C9 C8 110.9(3) . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
C9 C10 H10A 109.6 . .
C9 C10 H10B 109.6 . .
C9 C10 C11 110.4(3) . .
H10A C10 H10B 108.1 . .
C11 C10 H10A 109.6 . .
C11 C10 H10B 109.6 . .
C10 C11 H11A 109.2 . .
C10 C11 H11B 109.2 . .
C10 C11 C12 112.3(3) . .
H11A C11 H11B 107.9 . .
C12 C11 H11A 109.2 . .
C12 C11 H11B 109.2 . .
C7 C12 C11 110.3(3) . .
C7 C12 H12A 109.6 . .
C7 C12 H12B 109.6 . .
C11 C12 H12A 109.6 . .
C11 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
P1 C13 H13 104.9 . .
C14 C13 P1 113.2(2) . .
C14 C13 H13 104.9 . .
C14 C13 C18 111.1(2) . .
C18 C13 P1 116.5(2) . .
C18 C13 H13 104.9 . .
C13 C14 H14A 109.8 . .
C13 C14 H14B 109.8 . .
H14A C14 H14B 108.2 . .
C15 C14 C13 109.6(3) . .
C15 C14 H14A 109.8 . .
C15 C14 H14B 109.8 . .
C14 C15 H15A 109.2 . .
C14 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C16 C15 C14 111.9(3) . .
C16 C15 H15A 109.2 . .
C16 C15 H15B 109.2 . .
C15 C16 H16A 109.4 . .
C15 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
C17 C16 C15 111.4(3) . .
C17 C16 H16A 109.4 . .
C17 C16 H16B 109.4 . .
C16 C17 H17A 109.3 . .
C16 C17 H17B 109.3 . .
C16 C17 C18 111.6(3) . .
H17A C17 H17B 108.0 . .
C18 C17 H17A 109.3 . .
C18 C17 H17B 109.3 . .
C13 C18 C17 109.7(3) . .
C13 C18 H18A 109.7 . .
C13 C18 H18B 109.7 . .
C17 C18 H18A 109.7 . .
C17 C18 H18B 109.7 . .
H18A C18 H18B 108.2 . .
O1 C19 C20 113.4(3) . .
O2 C19 O1 129.8(3) . .
O2 C19 C20 116.8(3) . .
C21 C20 C19 121.71(17) 4_575 .
C21 C20 C19 121.72(17) . .
C21 C20 C21 116.5(3) . 4_575
F1 C21 C20 119.8(2) . .
F1 C21 C22 117.8(3) . .
C22 C21 C20 122.4(3) . .
F2 C22 C21 120.6(3) . .
F2 C22 C23 119.9(3) . .
C23 C22 C21 119.5(3) . .
F3 C23 C22 120.13(18) . .
F3 C23 C22 120.13(18) . 4_575
C22 C23 C22 119.7(4) . 4_575
C24 N1 Pd1 128.95(17) . .
N1 C24 C25 123.3 . .
N1 C24 C33 119.1 . .
C33 C24 C25 116.0 . .
C24 C25 H25A 110.0 . .
C24 C25 H25B 110.0 . .
H25A C25 H25B 108.3 . .
C26 C25 C24 108.6 . .
C26 C25 H25A 110.0 . .
C26 C25 H25B 110.0 . .
C25 C26 H26A 108.8 . .
C25 C26 H26B 108.8 . .
H26A C26 H26B 107.7 . .
C27 C26 C25 113.8 . .
C27 C26 H26A 108.8 . .
C27 C26 H26B 108.8 . .
C26 C27 H27A 108.8 . .
C26 C27 H27B 108.8 . .
C26 C27 C28 113.7 . .
H27A C27 H27B 107.7 . .
C28 C27 H27A 108.8 . .
C28 C27 H27B 108.8 . .
C29 C28 C27 119.8 . .
C29 C28 C33 118.9 . .
C33 C28 C27 121.3 . .
C28 C29 H29 119.4 . .
C30 C29 C28 121.2 . .
C30 C29 H29 119.4 . .
C29 C30 H30 119.8 . .
C29 C30 C31 120.4 . .
C31 C30 H30 119.8 . .
C30 C31 H31 120.5 . .
C32 C31 C30 119.1 . .
C32 C31 H31 120.5 . .
C31 C32 H32 120.0 . .
C31 C32 C33 120.0 . .
C33 C32 H32 120.0 . .
C28 C33 C24 121.1 . .
C28 C33 C32 120.4 . .
C32 C33 C24 118.5 . .
C24A N1A Pd1 127.1(4) . .
N1A C24A C25A 124.1 . .
N1A C24A C33A 119.2 . .
C33A C24A C25A 116.7 . .
C24A C25A H25C 109.2 . .
C24A C25A H25D 109.2 . .
C24A C25A C26A 112.2 . .
H25C C25A H25D 107.9 . .
C26A C25A H25C 109.2 . .
C26A C25A H25D 109.2 . .
C25A C26A H26C 109.7 . .
C25A C26A H26D 109.7 . .
H26C C26A H26D 108.2 . .
C27A C26A C25A 109.8 . .
C27A C26A H26C 109.7 . .
C27A C26A H26D 109.7 . .
C26A C27A H27C 109.2 . .
C26A C27A H27D 109.2 . .
H27C C27A H27D 107.9 . .
C28A C27A C26A 112.2 . .
C28A C27A H27C 109.2 . .
C28A C27A H27D 109.2 . .
C29A C28A C27A 119.8 . .
C29A C28A C33A 118.9 . .
C33A C28A C27A 121.3 . .
C28A C29A H29A 119.4 . .
C30A C29A C28A 121.2 . .
C30A C29A H29A 119.4 . .
C29A C30A H30A 120.1 . .
C29A C30A C31A 119.8 . .
C31A C30A H30A 120.1 . .
C30A C31A H31A 120.2 . .
C32A C31A C30A 119.7 . .
C32A C31A H31A 120.2 . .
C31A C32A H32A 119.5 . .
C31A C32A C33A 120.9 . .
C33A C32A H32A 119.5 . .
C28A C33A C24A 121.1 . .
C32A C33A C24A 119.5 . .
C32A C33A C28A 119.5 . .
H1SA C1S H1SB 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
C1S C2S H2SA 108.2 . .
C1S C2S H2SB 108.2 . .
H2SA C2S H2SB 107.4 . .
C3S C2S C1S 116.2 . .
C3S C2S H2SA 108.2 . .
C3S C2S H2SB 108.2 . .
C2S C3S H3SA 106.9 . .
C2S C3S H3SB 106.9 . .
C2S C3S C4S 121.6 . .
H3SA C3S H3SB 106.7 . .
C4S C3S H3SA 106.9 . .
C4S C3S H3SB 106.9 . .
C3S C4S H4SA 106.7 . .
C3S C4S H4SB 106.7 . .
H4SA C4S H4SB 106.6 . .
C5S C4S C3S 122.5 . .
C5S C4S H4SA 106.7 . .
C5S C4S H4SB 106.7 . .
C4S C5S H5SA 109.5 . .
C4S C5S H5SB 109.5 . .
C4S C5S H5SC 109.5 . .
H5SA C5S H5SB 109.5 . .
H5SA C5S H5SC 109.5 . .
H5SB C5S H5SC 109.5 . .
Cl2S C6S Cl1S 114.0 . .
Cl2S C6S H6SA 108.8 . .
Cl2S C6S H6SB 108.8 . .
Cl1S C6S H6SA 108.8 . .
Cl1S C6S H6SB 108.8 . .
H6SA C6S H6SB 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P1 2.3603(12) .
Pd1 P1 2.3603(12) 4_575
Pd1 O1 2.130(2) .
Pd1 N1 1.956(3) .
Pd1 N1A 1.939(6) .
P1 C1 1.847(3) .
P1 C7 1.860(3) .
P1 C13 1.845(3) .
F1 C21 1.346(3) .
F2 C22 1.340(4) .
F3 C23 1.339(4) .
O1 C19 1.267(4) .
O2 C19 1.220(4) .
C1 H1 1.0000 .
C1 C2 1.532(4) .
C1 C6 1.536(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.524(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.527(5) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C5 1.519(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.523(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7 1.0000 .
C7 C8 1.537(4) .
C7 C12 1.527(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.534(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.505(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.524(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.537(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13 1.0000 .
C13 C14 1.536(4) .
C13 C18 1.537(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.536(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.523(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.505(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.537(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.539(5) .
C20 C21 1.379(3) .
C20 C21 1.379(3) 4_575
C21 C22 1.379(4) .
C22 C23 1.374(4) .
C23 C22 1.374(4) 4_575
N1 C24 1.2988 .
C24 C25 1.5497 .
C24 C33 1.4909 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.5345 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C27 1.4821 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.5159 .
C28 C29 1.4017 .
C28 C33 1.4116 .
C29 H29 0.9500 .
C29 C30 1.3937 .
C30 H30 0.9500 .
C30 C31 1.4355 .
C31 H31 0.9500 .
C31 C32 1.3898 .
C32 H32 0.9500 .
C32 C33 1.4371 .
N1A C24A 1.2838 .
C24A C25A 1.5215 .
C24A C33A 1.4915 .
C25A H25C 0.9900 .
C25A H25D 0.9900 .
C25A C26A 1.5335 .
C26A H26C 0.9900 .
C26A H26D 0.9900 .
C26A C27A 1.5319 .
C27A H27C 0.9900 .
C27A H27D 0.9900 .
C27A C28A 1.5167 .
C28A C29A 1.4035 .
C28A C33A 1.4121 .
C29A H29A 0.9500 .
C29A C30A 1.3935 .
C30A H30A 0.9500 .
C30A C31A 1.4012 .
C31A H31A 0.9500 .
C31A C32A 1.3904 .
C32A H32A 0.9500 .
C32A C33A 1.4074 .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C1S C2S 1.5221 .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C2S C3S 1.4739 .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C3S C4S 1.4824 .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
C4S C5S 1.4470 .
C5S H5SA 0.9800 .
C5S H5SB 0.9800 .
C5S H5SC 0.9800 .
Cl2S C6S 1.6640 .
Cl1S C6S 1.7501 .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
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
Pd1 P1 C1 C2 -68.7(2) . .
Pd1 P1 C1 C6 55.6(2) . .
Pd1 P1 C7 C8 75.1(2) . .
Pd1 P1 C7 C12 -155.4(2) . .
Pd1 P1 C13 C14 -52.1(2) . .
Pd1 P1 C13 C18 177.21(19) . .
Pd1 O1 C19 O2 0.000(1) . .
Pd1 O1 C19 C20 180.000(0) . .
Pd1 N1 C24 C25 11.1(8) . .
Pd1 N1 C24 C33 175.8(9) . .
Pd1 N1A C24A C25A -10.1(11) . .
Pd1 N1A C24A C33A 168.7(11) . .
P1 C1 C2 C3 -179.4(2) . .
P1 C1 C6 C5 177.6(2) . .
P1 C7 C8 C9 -168.3(2) . .
P1 C7 C12 C11 173.1(2) . .
P1 C13 C14 C15 169.6(2) . .
P1 C13 C18 C17 -170.7(2) . .
F1 C21 C22 F2 -1.1(4) . .
F1 C21 C22 C23 179.3(3) . .
F2 C22 C23 F3 0.7(6) . .
F2 C22 C23 C22 -178.7(2) . 4_575
O1 C19 C20 C21 -91.6(3) . 4_575
O1 C19 C20 C21 91.6(3) . .
O2 C19 C20 C21 88.4(3) . 4_575
O2 C19 C20 C21 -88.4(3) . .
C1 P1 C7 C8 -164.6(2) . .
C1 P1 C7 C12 -35.1(3) . .
C1 P1 C13 C14 -171.8(2) . .
C1 P1 C13 C18 57.5(2) . .
C1 C2 C3 C4 -58.3(4) . .
C2 C1 C6 C5 -55.3(3) . .
C2 C3 C4 C5 57.2(4) . .
C3 C4 C5 C6 -54.6(4) . .
C4 C5 C6 C1 54.6(4) . .
C6 C1 C2 C3 56.5(3) . .
C7 P1 C1 C2 167.9(2) . .
C7 P1 C1 C6 -67.8(2) . .
C7 P1 C13 C14 78.0(2) . .
C7 P1 C13 C18 -52.7(3) . .
C7 C8 C9 C10 -59.0(4) . .
C8 C7 C12 C11 -56.2(3) . .
C8 C9 C10 C11 56.9(4) . .
C9 C10 C11 C12 -55.5(4) . .
C10 C11 C12 C7 55.4(4) . .
C12 C7 C8 C9 58.3(3) . .
C13 P1 C1 C2 51.9(2) . .
C13 P1 C1 C6 176.2(2) . .
C13 P1 C7 C8 -53.2(3) . .
C13 P1 C7 C12 76.3(3) . .
C13 C14 C15 C16 55.6(3) . .
C14 C13 C18 C17 57.6(3) . .
C14 C15 C16 C17 -55.5(4) . .
C15 C16 C17 C18 55.9(4) . .
C16 C17 C18 C13 -56.8(4) . .
C18 C13 C14 C15 -57.0(3) . .
C19 C20 C21 F1 -3.2(5) . .
C19 C20 C21 C22 176.0(3) . .
C20 C21 C22 F2 179.6(3) . .
C20 C21 C22 C23 0.0(5) . .
C21 C20 C21 F1 179.81(17) 4_575 .
C21 C20 C21 C22 -0.9(5) 4_575 .
C21 C22 C23 F3 -179.7(3) . .
C21 C22 C23 C22 0.9(6) . 4_575
N1 C24 C25 C26 -153.2 . .
N1 C24 C33 C28 180.0 . .
N1 C24 C33 C32 0.0 . .
C24 C25 C26 C27 -58.6 . .
C25 C24 C33 C28 -14.2 . .
C25 C24 C33 C32 165.8 . .
C25 C26 C27 C28 46.0 . .
C26 C27 C28 C29 164.2 . .
C26 C27 C28 C33 -15.8 . .
C27 C28 C29 C30 180.0 . .
C27 C28 C33 C24 0.0 . .
C27 C28 C33 C32 -180.0 . .
C28 C29 C30 C31 0.0 . .
C29 C28 C33 C24 180.0 . .
C29 C28 C33 C32 0.0 . .
C29 C30 C31 C32 0.0 . .
C30 C31 C32 C33 0.0 . .
C31 C32 C33 C24 -180.0 . .
C31 C32 C33 C28 0.0 . .
C33 C24 C25 C26 41.6 . .
C33 C28 C29 C30 0.0 . .
N1A C24A C25A C26A -146.2 . .
N1A C24A C33A C28A 175.2 . .
N1A C24A C33A C32A -4.6 . .
C24A C25A C26A C27A -58.0 . .
C25A C24A C33A C28A -5.8 . .
C25A C24A C33A C32A 174.3 . .
C25A C26A C27A C28A 52.2 . .
C26A C27A C28A C29A 155.9 . .
C26A C27A C28A C33A -24.4 . .
C27A C28A C29A C30A 179.4 . .
C27A C28A C33A C24A 0.5 . .
C27A C28A C33A C32A -179.6 . .
C28A C29A C30A C31A 0.3 . .
C29A C28A C33A C24A -179.8 . .
C29A C28A C33A C32A 0.1 . .
C29A C30A C31A C32A 0.0 . .
C30A C31A C32A C33A -0.3 . .
C31A C32A C33A C24A -179.9 . .
C31A C32A C33A C28A 0.3 . .
C33A C24A C25A C26A 34.9 . .
C33A C28A C29A C30A -0.3 . .
C1S C2S C3S C4S 180.0 . .
C2S C3S C4S C5S -180.0 . .
