#------------------------------------------------------------------------------
#$Date: 2019-11-25 16:22:03 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241305 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/09/4130985.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_4130985
loop_
_publ_author_name
'Yu, Chung-Jui'
'Graham, Michael J.'
'Zadrozny, Joseph M.'
'Niklas, Jens'
'Krzyaniak, Matthew D.'
'Wasielewski, Michael R.'
'Poluektov, Oleg G.'
'Freedman, Danna E.'
_publ_section_title
;
 Long Coherence Times in Nuclear Spin-Free Vanadyl Qubits.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14678
_journal_page_last               14685
_journal_paper_doi               10.1021/jacs.6b08467
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C6 O3 S8 V, 2(C24 H20 P)'
_chemical_formula_sum            'C54 H40 O3 P2 S8 V'
_chemical_formula_weight         1106.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-19
_audit_creation_method
;
Olex2 1.2
(compiled Jan 19 2015 12:28:14 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.432(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9282(5)
_cell_length_b                   14.9295(6)
_cell_length_c                   15.4749(7)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      68.37
_cell_measurement_theta_min      2.86
_cell_volume                     2523.98(19)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16768
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.483
_diffrn_reflns_theta_min         4.115
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.690
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0617 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.8808.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.061
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.374
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.374
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+15.9728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4497
_reflns_number_total             4554
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b08467_si_005.cif
_cod_data_source_block           compset
_cod_database_code               4130985
_shelxl_version_number           2014/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: V006(0.5) O00Z(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_occupancy
S001 S 1.12125(12) 0.50213(9) 0.12575(9) 0.0230(3) Uani 1 1 d . .
P002 P 0.46794(12) 0.55259(9) 0.71298(9) 0.0181(3) Uani 1 1 d . .
S003 S 0.86593(13) 0.60083(10) 0.05627(9) 0.0267(3) Uani 1 1 d . .
S004 S 0.82924(14) 0.65490(10) 0.24057(10) 0.0308(4) Uani 1 1 d . .
S005 S 1.06116(14) 0.57473(11) 0.30188(9) 0.0301(3) Uani 1 1 d . .
V006 V 0.96530(16) 0.47088(12) 0.01845(12) 0.0173(4) Uani 0.5 1 d . P
O007 O 0.9070(5) 0.6571(4) 0.4044(3) 0.0485(13) Uani 1 1 d . .
C008 C 0.6832(5) 0.5621(4) 0.6198(4) 0.0239(12) Uani 1 1 d . .
H008 H 0.6914 0.4994 0.6287 0.029 Uiso 1 1 calc R .
C009 C 0.6611(5) 0.7459(4) 0.5956(4) 0.0233(12) Uani 1 1 d . .
H009 H 0.6549 0.8090 0.5887 0.028 Uiso 1 1 calc R .
C00A C 0.4931(5) 0.4336(4) 0.7012(3) 0.0200(11) Uani 1 1 d . .
C00B C 0.5853(5) 0.6089(4) 0.6545(3) 0.0189(11) Uani 1 1 d . .
C00C C 0.3251(5) 0.5861(4) 0.6623(4) 0.0222(11) Uani 1 1 d . .
C00D C 0.4785(5) 0.5836(4) 0.8246(4) 0.0224(11) Uani 1 1 d . .
C00E C 0.7578(5) 0.7004(4) 0.5597(4) 0.0244(12) Uani 1 1 d . .
H00E H 0.8164 0.7317 0.5269 0.029 Uiso 1 1 calc R .
C00F C 0.7683(5) 0.6087(4) 0.5719(4) 0.0279(13) Uani 1 1 d . .
H00F H 0.8345 0.5772 0.5473 0.033 Uiso 1 1 calc R .
C00G C 0.4298(5) 0.3852(4) 0.6379(4) 0.0255(12) Uani 1 1 d . .
H00G H 0.3656 0.4125 0.6049 0.031 Uiso 1 1 calc R .
C00H C 0.5858(5) 0.3942(4) 0.7509(4) 0.0223(11) Uani 1 1 d . .
H00H H 0.6269 0.4274 0.7953 0.027 Uiso 1 1 calc R .
C00I C 0.4976(7) 0.6334(4) 0.9976(4) 0.0332(14) Uani 1 1 d . .
H00I H 0.5036 0.6507 1.0566 0.040 Uiso 1 1 calc R .
C00J C 0.5757(5) 0.6375(4) 0.8537(4) 0.0254(12) Uani 1 1 d . .
H00J H 0.6355 0.6573 0.8145 0.030 Uiso 1 1 calc R .
C00K C 0.3927(5) 0.5531(4) 0.8828(4) 0.0257(12) Uani 1 1 d . .
H00K H 0.3285 0.5144 0.8637 0.031 Uiso 1 1 calc R .
C00L C 0.5737(5) 0.7009(4) 0.6414(4) 0.0237(12) Uani 1 1 d . .
H00L H 0.5060 0.7323 0.6640 0.028 Uiso 1 1 calc R .
C00M C 0.9178(5) 0.6005(4) 0.1637(4) 0.0236(12) Uani 1 1 d . .
C00N C 0.5847(6) 0.6620(4) 0.9403(4) 0.0303(13) Uani 1 1 d . .
H00N H 0.6508 0.6985 0.9602 0.036 Uiso 1 1 calc R .
C00O C 1.0234(5) 0.5620(4) 0.1921(3) 0.0226(12) Uani 1 1 d . .
C00P C 0.3231(6) 0.5963(4) 0.5722(4) 0.0290(13) Uani 1 1 d . .
H00P H 0.3955 0.5863 0.5409 0.035 Uiso 1 1 calc R .
C00Q C 0.5561(6) 0.2570(4) 0.6706(4) 0.0301(14) Uani 1 1 d . .
H00Q H 0.5788 0.1968 0.6591 0.036 Uiso 1 1 calc R .
C00R C 0.6180(6) 0.3059(4) 0.7353(4) 0.0296(13) Uani 1 1 d . .
H00R H 0.6822 0.2786 0.7684 0.036 Uiso 1 1 calc R .
C00S C 0.4011(6) 0.5792(4) 0.9688(4) 0.0320(14) Uani 1 1 d . .
H00S H 0.3410 0.5601 1.0081 0.038 Uiso 1 1 calc R .
C00T C 0.2198(5) 0.6013(4) 0.7088(4) 0.0296(13) Uani 1 1 d . .
H00T H 0.2210 0.5953 0.7699 0.036 Uiso 1 1 calc R .
C00U C 0.1119(5) 0.6259(4) 0.6640(5) 0.0327(14) Uani 1 1 d . .
H00U H 0.0391 0.6358 0.6949 0.039 Uiso 1 1 calc R .
C00V C 0.4611(6) 0.2969(4) 0.6234(4) 0.0335(14) Uani 1 1 d . .
H00V H 0.4174 0.2632 0.5807 0.040 Uiso 1 1 calc R .
C00W C 0.9283(6) 0.6339(5) 0.3314(4) 0.0352(15) Uani 1 1 d . .
C00X C 0.1107(6) 0.6358(4) 0.5747(5) 0.0373(16) Uani 1 1 d . .
H00X H 0.0372 0.6529 0.5450 0.045 Uiso 1 1 calc R .
C00Y C 0.2162(6) 0.6210(4) 0.5286(5) 0.0338(14) Uani 1 1 d . .
H00Y H 0.2150 0.6277 0.4675 0.041 Uiso 1 1 calc R .
O00Z O 0.8858(7) 0.3927(5) 0.0603(5) 0.0242(17) Uani 0.5 1 d . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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
V006 S001 V006 31.10(9) . 3_765
C00O S001 V006 94.1(2) . .
C00O S001 V006 103.0(2) . 3_765
C00B P002 C00A 107.3(3) . .
C00B P002 C00C 105.8(3) . .
C00C P002 C00A 111.2(3) . .
C00D P002 C00A 110.2(3) . .
C00D P002 C00B 109.6(3) . .
C00D P002 C00C 112.5(3) . .
V006 S003 V006 31.45(9) . 3_765
C00M S003 V006 102.6(2) . 3_765
C00M S003 V006 95.5(2) . .
C00M S004 C00W 96.8(3) . .
C00O S005 C00W 97.4(3) . .
S001 V006 S001 148.90(9) . 3_765
S001 V006 S003 85.39(7) 3_765 3_765
S001 V006 S003 83.17(7) . 3_765
S003 V006 S001 89.52(8) . .
S003 V006 S001 85.34(8) . 3_765
S003 V006 S003 148.55(9) . 3_765
V006 V006 S001 72.75(16) 3_765 3_765
V006 V006 S001 76.15(16) 3_765 .
V006 V006 S003 68.23(15) 3_765 3_765
V006 V006 S003 80.31(16) 3_765 .
V006 V006 O00Z 175.3(4) 3_765 .
O00Z V006 S001 104.2(3) . .
O00Z V006 S001 106.8(3) . 3_765
O00Z V006 S003 104.3(3) . .
O00Z V006 S003 107.1(3) . 3_765
C00B C008 H008 120.5 . .
C00F C008 H008 120.5 . .
C00F C008 C00B 119.0(5) . .
C00E C009 H009 119.6 . .
C00L C009 H009 119.6 . .
C00L C009 C00E 120.8(5) . .
C00G C00A P002 120.5(4) . .
C00H C00A P002 118.1(4) . .
C00H C00A C00G 121.0(5) . .
C008 C00B P002 121.5(4) . .
C00L C00B P002 118.1(4) . .
C00L C00B C008 120.4(5) . .
C00P C00C P002 117.1(4) . .
C00T C00C P002 122.6(5) . .
C00T C00C C00P 120.3(5) . .
C00J C00D P002 119.4(4) . .
C00K C00D P002 120.8(4) . .
C00K C00D C00J 119.9(5) . .
C009 C00E H00E 120.3 . .
C009 C00E C00F 119.4(5) . .
C00F C00E H00E 120.3 . .
C008 C00F H00F 119.6 . .
C00E C00F C008 120.8(5) . .
C00E C00F H00F 119.6 . .
C00A C00G H00G 120.3 . .
C00V C00G C00A 119.3(6) . .
C00V C00G H00G 120.3 . .
C00A C00H H00H 120.3 . .
C00R C00H C00A 119.4(5) . .
C00R C00H H00H 120.3 . .
C00N C00I H00I 119.9 . .
C00N C00I C00S 120.1(6) . .
C00S C00I H00I 119.9 . .
C00D C00J H00J 120.1 . .
C00N C00J C00D 119.8(6) . .
C00N C00J H00J 120.1 . .
C00D C00K H00K 120.0 . .
C00S C00K C00D 119.9(6) . .
C00S C00K H00K 120.0 . .
C009 C00L C00B 119.6(5) . .
C009 C00L H00L 120.2 . .
C00B C00L H00L 120.2 . .
S003 C00M S004 118.3(3) . .
C00O C00M S003 124.5(4) . .
C00O C00M S004 117.2(4) . .
C00I C00N C00J 120.2(6) . .
C00I C00N H00N 119.9 . .
C00J C00N H00N 119.9 . .
S001 C00O S005 119.6(3) . .
C00M C00O S001 123.8(4) . .
C00M C00O S005 116.7(4) . .
C00C C00P H00P 119.8 . .
C00Y C00P C00C 120.4(6) . .
C00Y C00P H00P 119.8 . .
C00R C00Q H00Q 120.2 . .
C00V C00Q H00Q 120.2 . .
C00V C00Q C00R 119.6(5) . .
C00H C00R C00Q 120.0(6) . .
C00H C00R H00R 120.0 . .
C00Q C00R H00R 120.0 . .
C00I C00S H00S 120.0 . .
C00K C00S C00I 120.1(6) . .
C00K C00S H00S 120.0 . .
C00C C00T H00T 120.6 . .
C00C C00T C00U 118.9(6) . .
C00U C00T H00T 120.6 . .
C00T C00U H00U 119.8 . .
C00X C00U C00T 120.5(6) . .
C00X C00U H00U 119.8 . .
C00G C00V C00Q 120.6(6) . .
C00G C00V H00V 119.7 . .
C00Q C00V H00V 119.7 . .
S005 C00W S004 111.8(4) . .
O007 C00W S004 124.0(6) . .
O007 C00W S005 124.2(6) . .
C00U C00X H00X 119.8 . .
C00Y C00X C00U 120.4(6) . .
C00Y C00X H00X 119.8 . .
C00P C00Y C00X 119.6(6) . .
C00P C00Y H00Y 120.2 . .
C00X C00Y H00Y 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S001 V006 2.435(2) 3_765
S001 V006 2.395(2) .
S001 C00O 1.747(6) .
P002 C00A 1.807(5) .
P002 C00B 1.797(5) .
P002 C00C 1.801(5) .
P002 C00D 1.789(6) .
S003 V006 2.306(2) .
S003 V006 2.448(2) 3_765
S003 C00M 1.743(6) .
S004 C00M 1.753(6) .
S004 C00W 1.780(7) .
S005 C00O 1.749(6) .
S005 C00W 1.769(7) .
V006 S001 2.435(2) 3_765
V006 S003 2.448(2) 3_765
V006 V006 1.296(4) 3_765
V006 O00Z 1.602(8) .
O007 C00W 1.210(8) .
C008 H008 0.9500 .
C008 C00B 1.396(7) .
C008 C00F 1.390(8) .
C009 H009 0.9500 .
C009 C00E 1.385(8) .
C009 C00L 1.378(8) .
C00A C00G 1.388(8) .
C00A C00H 1.388(8) .
C00B C00L 1.392(8) .
C00C C00P 1.402(8) .
C00C C00T 1.392(8) .
C00D C00J 1.398(8) .
C00D C00K 1.393(8) .
C00E H00E 0.9500 .
C00E C00F 1.386(8) .
C00F H00F 0.9500 .
C00G H00G 0.9500 .
C00G C00V 1.382(8) .
C00H H00H 0.9500 .
C00H C00R 1.387(8) .
C00I H00I 0.9500 .
C00I C00N 1.385(10) .
C00I C00S 1.393(10) .
C00J H00J 0.9500 .
C00J C00N 1.390(8) .
C00K H00K 0.9500 .
C00K C00S 1.387(8) .
C00L H00L 0.9500 .
C00M C00O 1.352(8) .
C00N H00N 0.9500 .
C00P H00P 0.9500 .
C00P C00Y 1.384(8) .
C00Q H00Q 0.9500 .
C00Q C00R 1.400(9) .
C00Q C00V 1.389(9) .
C00R H00R 0.9500 .
C00S H00S 0.9500 .
C00T H00T 0.9500 .
C00T C00U 1.401(9) .
C00U H00U 0.9500 .
C00U C00X 1.390(10) .
C00V H00V 0.9500 .
C00X H00X 0.9500 .
C00X C00Y 1.389(10) .
C00Y H00Y 0.9500 .
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
P002 C00A C00G C00V 172.2(5) .
P002 C00A C00H C00R -171.5(4) .
P002 C00B C00L C009 -179.0(4) .
P002 C00C C00P C00Y 179.3(5) .
P002 C00C C00T C00U -179.0(4) .
P002 C00D C00J C00N 179.9(4) .
P002 C00D C00K C00S -178.8(4) .
S003 C00M C00O S001 -3.0(7) .
S003 C00M C00O S005 176.9(3) .
S004 C00M C00O S001 178.0(3) .
S004 C00M C00O S005 -2.1(6) .
V006 S001 C00O S005 158.2(3) .
V006 S001 C00O S005 -171.6(3) 3_765
V006 S001 C00O C00M 8.3(5) 3_765
V006 S001 C00O C00M -21.9(5) .
V006 S003 C00M S004 174.8(3) 3_765
V006 S003 C00M S004 -154.2(3) .
V006 S003 C00M C00O 26.9(5) .
V006 S003 C00M C00O -4.2(5) 3_765
C008 C00B C00L C009 -1.5(9) .
C009 C00E C00F C008 0.0(9) .
C00A P002 C00B C008 -8.1(5) .
C00A P002 C00B C00L 169.3(4) .
C00A P002 C00C C00P -79.0(5) .
C00A P002 C00C C00T 100.9(5) .
C00A P002 C00D C00J 112.5(5) .
C00A P002 C00D C00K -66.1(5) .
C00A C00G C00V C00Q -0.9(10) .
C00A C00H C00R C00Q -0.9(9) .
C00B P002 C00A C00G -96.0(5) .
C00B P002 C00A C00H 77.4(5) .
C00B P002 C00C C00P 37.2(5) .
C00B P002 C00C C00T -142.9(5) .
C00B P002 C00D C00J -5.4(5) .
C00B P002 C00D C00K 176.0(4) .
C00B C008 C00F C00E 0.9(9) .
C00C P002 C00A C00G 19.3(5) .
C00C P002 C00A C00H -167.3(4) .
C00C P002 C00B C008 -126.9(5) .
C00C P002 C00B C00L 50.5(5) .
C00C P002 C00D C00J -122.8(5) .
C00C P002 C00D C00K 58.6(5) .
C00C C00P C00Y C00X 0.2(9) .
C00C C00T C00U C00X -0.8(9) .
C00D P002 C00A C00G 144.7(5) .
C00D P002 C00A C00H -41.8(5) .
C00D P002 C00B C008 111.5(5) .
C00D P002 C00B C00L -71.1(5) .
C00D P002 C00C C00P 156.8(4) .
C00D P002 C00C C00T -23.3(6) .
C00D C00J C00N C00I -0.1(9) .
C00D C00K C00S C00I -2.2(9) .
C00E C009 C00L C00B 2.4(9) .
C00F C008 C00B P002 177.2(5) .
C00F C008 C00B C00L -0.2(9) .
C00G C00A C00H C00R 1.9(8) .
C00H C00A C00G C00V -1.0(9) .
C00J C00D C00K C00S 2.6(8) .
C00K C00D C00J C00N -1.5(8) .
C00L C009 C00E C00F -1.7(9) .
C00M S004 C00W S005 1.4(4) .
C00M S004 C00W O007 -178.5(6) .
C00N C00I C00S C00K 0.6(9) .
C00O S005 C00W S004 -2.3(4) .
C00O S005 C00W O007 177.6(6) .
C00P C00C C00T C00U 0.9(9) .
C00R C00Q C00V C00G 1.9(10) .
C00S C00I C00N C00J 0.5(9) .
C00T C00C C00P C00Y -0.6(9) .
C00T C00U C00X C00Y 0.4(9) .
C00U C00X C00Y C00P -0.2(9) .
C00V C00Q C00R C00H -1.0(9) .
C00W S004 C00M S003 -178.7(3) .
C00W S004 C00M C00O 0.4(5) .
C00W S005 C00O S001 -177.4(4) .
C00W S005 C00O C00M 2.7(5) .
