#------------------------------------------------------------------------------
#$Date: 2021-09-25 04:06:03 +0300 (Sat, 25 Sep 2021) $
#$Revision: 269307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243614.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_7243614
loop_
_publ_author_name
'Yang, Zi'
'Zhang, Zhikai'
'Xue, CeCe'
'Yang, Kai'
'Gao, Rong'
'Yu, Na'
'Ren, Yi'
_publ_section_title
;
 Excited-State Engineering of Oligothiophenes via Phosphorus Chemistry
 towards Strong Fluorescent Materials
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D1CP03737D
_journal_year                    2021
_chemical_formula_moiety         'C30 H19 P S6 Se'
_chemical_formula_sum            'C30 H19 P S6 Se'
_chemical_formula_weight         681.74
_chemical_name_common            T4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-06-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-30 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                92.616(3)
_cell_angle_beta                 97.874(3)
_cell_angle_gamma                100.725(3)
_cell_formula_units_Z            4
_cell_length_a                   8.8726(6)
_cell_length_b                   12.5498(8)
_cell_length_c                   25.9772(17)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.38
_cell_volume                     2807.7(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76864
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.209
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1108 before and 0.0739 after correction.
The Ratio of minimum to maximum transmission is 0.3261.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         11014
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0734P)²+5.5529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8309
_reflns_number_total             11014
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cp03737d2.cif
_cod_data_source_block           mo_th3_pph_se_0m
_cod_database_code               7243614
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.807
_shelx_estimated_absorpt_t_min   0.707
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S1-C01G \\sim S1-C01V
 with sigma of 0.001
 C2-C01G \\sim C2-C021 \\sim C021-C01V
 with sigma of 0.001
 C1A-C01G \\sim C1A-C01V \\sim C021-C01V
 with sigma of 0.001
 S2-C01G \\sim S2-C021
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(H01C)=Sof(H02A)=Sof(S2)=Sof(C1A)=Sof(H1A)=1-FVAR(1)
 Sof(H01V)=Sof(H021)=Sof(S1)=Sof(C2)=Sof(H2)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00R(H00R), C00S(H00S), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Z(H00Z), C012(H012), C015(H015), C017(H017), C01A(H01A),
 C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F), C01H(H01H), C01I(H01I),
 C01J(H01J), C01L(H01L), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01S(H01S), C01T(H01T), C01U(H01U), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C022(H022), C023(H023), C024(H024), C01V(H01V),
 C01V(H01C), C021(H021), C021(H02A), C2(H2), C1A(H1A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Se01 Se 0.57443(5) 0.06698(4) 0.23512(2) 0.04206(13) Uani 1 1 d . . . . .
Se02 Se 0.93411(6) 0.45735(4) 0.75796(2) 0.04644(14) Uani 1 1 d . . . . .
S003 S 1.09848(12) 0.42739(9) 0.45506(4) 0.0358(2) Uani 1 1 d . . . . .
P004 P 0.52698(12) 0.22300(8) 0.24684(4) 0.0318(2) Uani 1 1 d . . . . .
S005 S 0.39840(13) 0.06641(9) 0.54855(4) 0.0388(2) Uani 1 1 d . . . . .
S006 S 0.76835(13) 0.27858(9) 0.65177(4) 0.0388(2) Uani 1 1 d . . . . .
P007 P 0.95906(13) 0.29370(9) 0.75713(4) 0.0339(2) Uani 1 1 d . . . . .
S008 S 0.69715(13) 0.23068(9) 0.35745(4) 0.0400(3) Uani 1 1 d . . . . .
S009 S 1.30482(14) 0.34554(9) 0.60737(5) 0.0423(3) Uani 1 1 d . . . . .
S00A S 0.70022(15) 0.53504(10) 0.04060(5) 0.0444(3) Uani 1 1 d . . . . .
S00B S 0.18565(15) 0.15628(9) 0.39867(5) 0.0437(3) Uani 1 1 d . . . . .
S00C S 0.68067(14) 0.28516(9) 0.15127(5) 0.0413(3) Uani 1 1 d . . . . .
S00D S 0.82348(15) 0.06453(10) 0.99065(5) 0.0466(3) Uani 1 1 d . . . . .
S00E S 0.76878(15) 0.14446(10) 0.82800(5) 0.0475(3) Uani 1 1 d . . . . .
S00F S 0.7514(2) -0.02018(13) 1.10567(6) 0.0773(5) Uani 1 1 d . . . . .
C00I C 0.7421(5) 0.3981(3) 0.30512(17) 0.0351(9) Uani 1 1 d . . . . .
H00I H 0.734670 0.446458 0.278201 0.042 Uiso 1 1 calc R U . . .
C00J C 0.8458(5) 0.4246(3) 0.35203(17) 0.0361(9) Uani 1 1 d . . . . .
H00J H 0.915733 0.492260 0.360113 0.043 Uiso 1 1 calc R U . . .
C00K C 0.3288(5) 0.2249(3) 0.25615(16) 0.0344(9) Uani 1 1 d . . . . .
C00L C 0.8346(5) 0.3417(3) 0.38466(17) 0.0347(9) Uani 1 1 d . . . . .
C00M C 0.6326(5) 0.3880(3) 0.11415(16) 0.0354(9) Uani 1 1 d . . . . .
C00N C 0.9248(5) 0.3365(3) 0.43539(17) 0.0346(9) Uani 1 1 d . . . . .
C00O C 0.8250(5) 0.2127(3) 0.70610(16) 0.0332(9) Uani 1 1 d . . . . .
C00P C 0.6523(5) 0.1605(3) 0.62178(16) 0.0344(9) Uani 1 1 d . . . . .
C00Q C 1.2681(5) 0.4089(3) 0.55087(16) 0.0343(9) Uani 1 1 d . . . . .
C00R C 0.5717(5) -0.1908(3) 1.05741(16) 0.0373(10) Uani 1 1 d . . . . .
H00R H 0.511293 -0.241898 1.030941 0.045 Uiso 1 1 calc R U . . .
C00S C 0.7565(5) 0.1046(3) 0.70025(17) 0.0375(9) Uani 1 1 d . . . . .
H00S H 0.774238 0.054660 0.725739 0.045 Uiso 1 1 calc R U . . .
C00T C 1.1301(5) 0.3678(3) 0.51322(16) 0.0338(9) Uani 1 1 d . . . . .
C00U C 0.2256(5) 0.0871(3) 0.45313(16) 0.0360(9) Uani 1 1 d . . . . .
C00V C 1.1671(5) 0.1811(4) 0.71732(17) 0.0407(10) Uani 1 1 d . . . . .
H00V H 1.077817 0.129399 0.702257 0.049 Uiso 1 1 calc R U . . .
C00W C 1.3840(5) 0.4984(3) 0.54880(17) 0.0359(9) Uani 1 1 d . . . . .
H00W H 1.385548 0.544604 0.520828 0.043 Uiso 1 1 calc R U . . .
C00X C 0.6564(5) 0.0751(3) 0.65226(17) 0.0368(9) Uani 1 1 d . . . . .
H00X H 0.598533 0.003696 0.642440 0.044 Uiso 1 1 calc R U . . .
C00Y C 0.3606(5) 0.1308(3) 0.49188(16) 0.0352(9) Uani 1 1 d . . . . .
C00Z C 1.4995(5) 0.5133(4) 0.59292(18) 0.0413(10) Uani 1 1 d . . . . .
H00Z H 1.587410 0.570947 0.597851 0.050 Uiso 1 1 calc R U . . .
C010 C 0.6535(5) 0.2965(3) 0.30214(16) 0.0338(9) Uani 1 1 d . . . . .
C011 C 1.1504(5) 0.2731(3) 0.74638(17) 0.0362(9) Uani 1 1 d . . . . .
C012 C 1.2806(5) 0.3488(4) 0.76828(17) 0.0387(10) Uani 1 1 d . . . . .
H012 H 1.269663 0.412157 0.787693 0.046 Uiso 1 1 calc R U . . .
C013 C 0.5535(5) 0.3064(3) 0.19381(16) 0.0354(9) Uani 1 1 d . . . . .
C014 C 0.5623(5) 0.1640(3) 0.57085(17) 0.0368(9) Uani 1 1 d . . . . .
C015 C 0.8960(5) 0.2656(4) 0.47233(18) 0.0442(11) Uani 1 1 d . . . . .
H015 H 0.806363 0.209448 0.468759 0.053 Uiso 1 1 calc R U . . .
C016 C 0.8457(5) 0.1351(4) 0.89184(17) 0.0391(10) Uani 1 1 d . . . . .
C017 C 0.2094(5) 0.1478(4) 0.22814(18) 0.0414(10) Uani 1 1 d . . . . .
H017 H 0.231626 0.092937 0.205550 0.050 Uiso 1 1 calc R U . . .
C018 C 0.7832(5) 0.4961(4) -0.01213(17) 0.0419(10) Uani 1 1 d . . . . .
C019 C 0.9308(5) 0.2328(4) 0.81685(17) 0.0383(10) Uani 1 1 d . . . . .
C01A C 0.5273(5) 0.4374(4) 0.13478(17) 0.0406(10) Uani 1 1 d . . . . .
H01A H 0.489071 0.497095 0.120358 0.049 Uiso 1 1 calc R U . . .
C01B C 0.2943(6) 0.3053(4) 0.28920(18) 0.0432(11) Uani 1 1 d . . . . .
H01B H 0.375861 0.358213 0.308265 0.052 Uiso 1 1 calc R U . . .
C01C C 0.6984(5) 0.4104(4) 0.06674(17) 0.0395(10) Uani 1 1 d . . . . .
C01D C 1.4729(6) 0.4379(4) 0.62724(18) 0.0445(11) Uani 1 1 d . . . . .
H01D H 1.539662 0.435968 0.658927 0.053 Uiso 1 1 calc R U . . .
C01E C 0.0209(5) 0.0611(4) 0.37623(18) 0.0433(10) Uani 1 1 d . . . . .
H01E H -0.046330 0.064826 0.344875 0.052 Uiso 1 1 calc R U . . .
C01F C 0.1172(5) -0.0052(4) 0.45274(18) 0.0439(11) Uani 1 1 d . . . . .
H01F H 0.120200 -0.054952 0.479169 0.053 Uiso 1 1 calc R U . . .
C01H C 1.0111(5) 0.2830(4) 0.51642(18) 0.0439(11) Uani 1 1 d . . . . .
H01H H 1.006649 0.240096 0.545565 0.053 Uiso 1 1 calc R U . . .
C01I C 0.4815(5) 0.3903(3) 0.17959(17) 0.0395(10) Uani 1 1 d . . . . .
H01I H 0.407667 0.414384 0.198255 0.047 Uiso 1 1 calc R U . . .
C01J C -0.0011(6) -0.0197(4) 0.40869(18) 0.0470(11) Uani 1 1 d . . . . .
H01J H -0.086171 -0.079417 0.402773 0.056 Uiso 1 1 calc R U . . .
C01K C 0.6833(6) -0.0475(4) 0.99777(18) 0.0467(11) Uani 1 1 d . . . . .
C01L C 0.4699(6) 0.2229(4) 0.49130(18) 0.0436(11) Uani 1 1 d . . . . .
H01L H 0.469653 0.269729 0.463570 0.052 Uiso 1 1 calc R U . . .
C01M C 0.7650(6) 0.0588(4) 0.92411(17) 0.0412(10) Uani 1 1 d . . . . .
C01N C 1.4270(6) 0.3314(4) 0.7617(2) 0.0488(12) Uani 1 1 d . . . . .
H01N H 1.516630 0.382591 0.777010 0.059 Uiso 1 1 calc R U . . .
C01O C 0.5831(6) 0.2414(4) 0.53614(18) 0.0442(11) Uani 1 1 d . . . . .
H01O H 0.666424 0.302344 0.541599 0.053 Uiso 1 1 calc R U . . .
C01P C 0.1418(6) 0.3079(5) 0.2942(2) 0.0537(13) Uani 1 1 d . . . . .
H01P H 0.118920 0.362109 0.316964 0.064 Uiso 1 1 calc R U . . .
C01Q C 0.8067(6) 0.3925(4) -0.00873(19) 0.0486(11) Uani 1 1 d . . . . .
H01Q H 0.851683 0.356439 -0.033865 0.058 Uiso 1 1 calc R U . . .
C01R C 0.6656(6) -0.0910(4) 1.04824(19) 0.0509(12) Uani 1 1 d . . . . .
C01S C 1.4426(6) 0.2388(4) 0.7326(2) 0.0489(12) Uani 1 1 d . . . . .
H01S H 1.542742 0.226668 0.728140 0.059 Uiso 1 1 calc R U . . .
C01T C 1.3120(6) 0.1649(4) 0.71036(19) 0.0476(12) Uani 1 1 d . . . . .
H01T H 1.322442 0.102492 0.690095 0.057 Uiso 1 1 calc R U . . .
C01U C 0.0569(5) 0.1520(4) 0.2336(2) 0.0511(13) Uani 1 1 d . . . . .
H01U H -0.025150 0.099166 0.214806 0.061 Uiso 1 1 calc R U . . .
C01W C 0.7580(6) 0.3435(4) 0.03562(19) 0.0483(11) Uani 1 1 d . . . . .
H01W H 0.766030 0.271131 0.043030 0.058 Uiso 1 1 calc R U . . .
C01X C 0.0228(6) 0.2320(5) 0.2661(2) 0.0553(14) Uani 1 1 d . . . . .
H01X H -0.081992 0.234688 0.269062 0.066 Uiso 1 1 calc R U . . .
C01Y C 0.5976(7) -0.0851(4) 0.95062(19) 0.0556(13) Uani 1 1 d . . . . .
H01Y H 0.514393 -0.146067 0.946191 0.067 Uiso 1 1 calc R U . . .
C01Z C 0.9855(6) 0.2025(5) 0.90402(19) 0.0565(14) Uani 1 1 d . . . . .
H01Z H 1.044045 0.211782 0.937946 0.068 Uiso 1 1 calc R U . . .
C020 C 0.6435(6) -0.0255(4) 0.90953(19) 0.0528(13) Uani 1 1 d . . . . .
H020 H 0.594472 -0.042316 0.874489 0.063 Uiso 1 1 calc R U . . .
C022 C 1.0361(6) 0.2578(5) 0.8614(2) 0.0590(14) Uani 1 1 d . . . . .
H022 H 1.132503 0.306936 0.863457 0.071 Uiso 1 1 calc R U . . .
C023 C 0.5807(8) -0.2034(5) 1.1112(2) 0.0683(17) Uani 1 1 d . . . . .
H023 H 0.527230 -0.265933 1.124917 0.082 Uiso 1 1 calc R U . . .
C024 C 0.6708(9) -0.1198(6) 1.1414(2) 0.080(2) Uani 1 1 d . . . . .
H024 H 0.687617 -0.116638 1.178399 0.096 Uiso 1 1 calc R U . . .
C01V C 0.9038(6) 0.6525(3) -0.12957(19) 0.0554(13) Uani 1 1 d D . . . .
H01V H 0.941535 0.667324 -0.161527 0.066 Uiso 0.690(6) 1 calc R U P A 1
H01C H 0.939888 0.656438 -0.162351 0.066 Uiso 0.310(6) 1 calc R U P A 2
C021 C 0.8662(6) 0.7330(4) -0.09812(16) 0.0596(14) Uani 1 1 d D . . . .
H021 H 0.870921 0.807011 -0.105205 0.072 Uiso 0.690(6) 1 calc R U P A 1
H02A H 0.877134 0.805435 -0.108284 0.072 Uiso 0.310(6) 1 calc R U P A 2
C01G C 0.8206(5) 0.5745(3) -0.05196(15) 0.0443(11) Uani 1 1 d D . . . .
S1 S 0.8782(3) 0.5245(2) -0.10728(9) 0.0456(8) Uani 0.690(6) 1 d D . P A 1
C2 C 0.8203(18) 0.6847(5) -0.0543(4) 0.073(6) Uani 0.690(6) 1 d D U P A 1
H2 H 0.789875 0.725312 -0.027139 0.087 Uiso 0.690(6) 1 calc R U P A 1
S2 S 0.8024(9) 0.7020(4) -0.0431(3) 0.0526(17) Uani 0.310(6) 1 d D . P A 2
C1A C 0.874(3) 0.5648(9) -0.0994(4) 0.058(9) Uani 0.310(6) 1 d D . P A 2
H1A H 0.889981 0.495891 -0.111670 0.070 Uiso 0.310(6) 1 calc R U P A 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'
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'
Se Se -0.0929 2.2259 '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
C00T S003 C00N 92.0(2) . . ?
C00K P004 Se01 114.39(14) . . ?
C010 P004 Se01 110.67(14) . . ?
C010 P004 C00K 108.1(2) . . ?
C013 P004 Se01 114.46(15) . . ?
C013 P004 C00K 103.07(19) . . ?
C013 P004 C010 105.48(19) . . ?
C014 S005 C00Y 92.1(2) . . ?
C00P S006 C00O 91.8(2) . . ?
C00O P007 Se02 111.02(14) . . ?
C00O P007 C011 105.8(2) . . ?
C011 P007 Se02 114.00(14) . . ?
C019 P007 Se02 113.71(15) . . ?
C019 P007 C00O 107.5(2) . . ?
C019 P007 C011 104.1(2) . . ?
C00L S008 C010 91.6(2) . . ?
C01D S009 C00Q 91.8(2) . . ?
C01C S00A C018 92.3(2) . . ?
C01E S00B C00U 91.9(2) . . ?
C00M S00C C013 91.6(2) . . ?
C01M S00D C01K 92.2(2) . . ?
C019 S00E C016 92.4(2) . . ?
C024 S00F C01R 92.4(3) . . ?
C00J C00I H00I 123.3 . . ?
C010 C00I H00I 123.3 . . ?
C010 C00I C00J 113.4(4) . . ?
C00I C00J H00J 123.8 . . ?
C00L C00J C00I 112.4(4) . . ?
C00L C00J H00J 123.8 . . ?
C017 C00K P004 119.1(3) . . ?
C017 C00K C01B 119.9(4) . . ?
C01B C00K P004 121.0(3) . . ?
C00J C00L S008 111.4(3) . . ?
C00J C00L C00N 128.8(4) . . ?
C00N C00L S008 119.7(3) . . ?
C01A C00M S00C 111.3(3) . . ?
C01A C00M C01C 128.1(4) . . ?
C01C C00M S00C 120.5(3) . . ?
C00L C00N S003 120.4(3) . . ?
C015 C00N S003 110.5(3) . . ?
C015 C00N C00L 129.1(4) . . ?
S006 C00O P007 116.5(2) . . ?
C00S C00O S006 110.8(3) . . ?
C00S C00O P007 132.7(3) . . ?
C00X C00P S006 111.7(3) . . ?
C00X C00P C014 129.2(4) . . ?
C014 C00P S006 119.0(3) . . ?
C00T C00Q S009 120.9(3) . . ?
C00W C00Q S009 110.5(3) . . ?
C00W C00Q C00T 128.6(4) . . ?
C01R C00R H00R 124.8 . . ?
C023 C00R H00R 124.8 . . ?
C023 C00R C01R 110.4(5) . . ?
C00O C00S H00S 123.4 . . ?
C00O C00S C00X 113.1(4) . . ?
C00X C00S H00S 123.4 . . ?
C00Q C00T S003 120.8(3) . . ?
C01H C00T S003 110.5(3) . . ?
C01H C00T C00Q 128.8(4) . . ?
C00Y C00U S00B 119.9(3) . . ?
C01F C00U S00B 110.8(3) . . ?
C01F C00U C00Y 129.2(4) . . ?
C011 C00V H00V 119.9 . . ?
C01T C00V H00V 119.9 . . ?
C01T C00V C011 120.2(4) . . ?
C00Q C00W H00W 123.9 . . ?
C00Q C00W C00Z 112.3(4) . . ?
C00Z C00W H00W 123.9 . . ?
C00P C00X C00S 112.5(4) . . ?
C00P C00X H00X 123.7 . . ?
C00S C00X H00X 123.7 . . ?
C00U C00Y S005 120.9(3) . . ?
C01L C00Y S005 110.5(3) . . ?
C01L C00Y C00U 128.5(4) . . ?
C00W C00Z H00Z 123.4 . . ?
C01D C00Z C00W 113.2(4) . . ?
C01D C00Z H00Z 123.4 . . ?
S008 C010 P004 119.8(2) . . ?
C00I C010 P004 128.3(3) . . ?
C00I C010 S008 111.2(3) . . ?
C00V C011 P007 120.6(3) . . ?
C012 C011 P007 119.5(3) . . ?
C012 C011 C00V 119.9(4) . . ?
C011 C012 H012 120.2 . . ?
C011 C012 C01N 119.7(4) . . ?
C01N C012 H012 120.2 . . ?
S00C C013 P004 120.9(3) . . ?
C01I C013 P004 128.3(3) . . ?
C01I C013 S00C 110.7(3) . . ?
C00P C014 S005 121.2(3) . . ?
C01O C014 S005 110.4(3) . . ?
C01O C014 C00P 128.3(4) . . ?
C00N C015 H015 123.2 . . ?
C00N C015 C01H 113.7(4) . . ?
C01H C015 H015 123.2 . . ?
C01M C016 S00E 120.8(4) . . ?
C01Z C016 S00E 110.5(3) . . ?
C01Z C016 C01M 128.7(4) . . ?
C00K C017 H017 120.5 . . ?
C01U C017 C00K 119.1(5) . . ?
C01U C017 H017 120.5 . . ?
C01Q C018 S00A 110.3(3) . . ?
C01Q C018 C01G 130.0(4) . . ?
C01G C018 S00A 119.8(3) . . ?
S00E C019 P007 126.2(3) . . ?
C022 C019 P007 122.8(4) . . ?
C022 C019 S00E 110.9(4) . . ?
C00M C01A H01A 123.6 . . ?
C00M C01A C01I 112.8(4) . . ?
C01I C01A H01A 123.6 . . ?
C00K C01B H01B 119.9 . . ?
C01P C01B C00K 120.1(5) . . ?
C01P C01B H01B 119.9 . . ?
C00M C01C S00A 120.3(3) . . ?
C01W C01C S00A 110.5(3) . . ?
C01W C01C C00M 129.2(4) . . ?
S009 C01D H01D 123.9 . . ?
C00Z C01D S009 112.2(4) . . ?
C00Z C01D H01D 123.9 . . ?
S00B C01E H01E 124.2 . . ?
C01J C01E S00B 111.7(4) . . ?
C01J C01E H01E 124.2 . . ?
C00U C01F H01F 123.4 . . ?
C00U C01F C01J 113.1(4) . . ?
C01J C01F H01F 123.4 . . ?
C00T C01H C015 113.4(4) . . ?
C00T C01H H01H 123.3 . . ?
C015 C01H H01H 123.3 . . ?
C013 C01I C01A 113.5(4) . . ?
C013 C01I H01I 123.2 . . ?
C01A C01I H01I 123.2 . . ?
C01E C01J C01F 112.5(4) . . ?
C01E C01J H01J 123.8 . . ?
C01F C01J H01J 123.8 . . ?
C01R C01K S00D 122.4(4) . . ?
C01Y C01K S00D 110.1(4) . . ?
C01Y C01K C01R 127.5(5) . . ?
C00Y C01L H01L 123.5 . . ?
C00Y C01L C01O 113.0(4) . . ?
C01O C01L H01L 123.5 . . ?
C016 C01M S00D 120.9(4) . . ?
C020 C01M S00D 110.0(3) . . ?
C020 C01M C016 129.0(4) . . ?
C012 C01N H01N 120.0 . . ?
C012 C01N C01S 120.0(5) . . ?
C01S C01N H01N 120.0 . . ?
C014 C01O C01L 113.9(4) . . ?
C014 C01O H01O 123.0 . . ?
C01L C01O H01O 123.0 . . ?
C01B C01P H01P 119.9 . . ?
C01X C01P C01B 120.2(5) . . ?
C01X C01P H01P 119.9 . . ?
C018 C01Q H01Q 123.1 . . ?
C018 C01Q C01W 113.8(4) . . ?
C01W C01Q H01Q 123.1 . . ?
C00R C01R S00F 110.7(3) . . ?
C00R C01R C01K 126.8(5) . . ?
C01K C01R S00F 122.4(4) . . ?
C01N C01S H01S 120.1 . . ?
C01T C01S C01N 119.7(4) . . ?
C01T C01S H01S 120.1 . . ?
C00V C01T C01S 120.4(5) . . ?
C00V C01T H01T 119.8 . . ?
C01S C01T H01T 119.8 . . ?
C017 C01U H01U 119.5 . . ?
C01X C01U C017 121.0(5) . . ?
C01X C01U H01U 119.5 . . ?
C01C C01W C01Q 113.2(4) . . ?
C01C C01W H01W 123.4 . . ?
C01Q C01W H01W 123.4 . . ?
C01P C01X C01U 119.7(5) . . ?
C01P C01X H01X 120.2 . . ?
C01U C01X H01X 120.2 . . ?
C01K C01Y H01Y 123.2 . . ?
C01K C01Y C020 113.7(5) . . ?
C020 C01Y H01Y 123.2 . . ?
C016 C01Z H01Z 123.2 . . ?
C016 C01Z C022 113.5(5) . . ?
C022 C01Z H01Z 123.2 . . ?
C01M C020 C01Y 114.0(5) . . ?
C01M C020 H020 123.0 . . ?
C01Y C020 H020 123.0 . . ?
C019 C022 C01Z 112.5(5) . . ?
C019 C022 H022 123.7 . . ?
C01Z C022 H022 123.7 . . ?
C00R C023 H023 122.8 . . ?
C024 C023 C00R 114.5(6) . . ?
C024 C023 H023 122.8 . . ?
S00F C024 H024 124.0 . . ?
C023 C024 S00F 112.0(5) . . ?
C023 C024 H024 124.0 . . ?
C021 C01V H01V 122.0 . . ?
C021 C01V H01C 130.1 . . ?
C021 C01V S1 116.0(4) . . ?
C021 C01V C1A 99.9(6) . . ?
S1 C01V H01V 122.0 . . ?
C1A C01V H01C 130.1 . . ?
C01V C021 H021 126.5 . . ?
C01V C021 H02A 120.2 . . ?
C01V C021 C2 106.9(5) . . ?
C01V C021 S2 119.5(5) . . ?
C2 C021 H021 126.5 . . ?
S2 C021 H02A 120.2 . . ?
C018 C01G S1 116.9(3) . . ?
C018 C01G S2 120.5(4) . . ?
C2 C01G C018 133.0(4) . . ?
C2 C01G S1 110.1(4) . . ?
C1A C01G C018 132.9(4) . . ?
C1A C01G S2 106.6(5) . . ?
C01V S1 C01G 89.8(3) . . ?
C021 C2 C01G 117.2(6) . . ?
C021 C2 H2 121.4 . . ?
C01G C2 H2 121.4 . . ?
C021 S2 C01G 92.0(5) . . ?
C01V C1A H1A 119.0 . . ?
C01G C1A C01V 122.0(8) . . ?
C01G C1A H1A 119.0 . . ?
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
Se01 P004 2.0955(12) . ?
Se02 P007 2.1057(12) . ?
S003 C00N 1.736(4) . ?
S003 C00T 1.728(4) . ?
P004 C00K 1.812(4) . ?
P004 C010 1.796(4) . ?
P004 C013 1.782(4) . ?
S005 C00Y 1.734(4) . ?
S005 C014 1.730(4) . ?
S006 C00O 1.730(4) . ?
S006 C00P 1.723(4) . ?
P007 C00O 1.789(4) . ?
P007 C011 1.821(4) . ?
P007 C019 1.788(4) . ?
S008 C00L 1.724(4) . ?
S008 C010 1.724(4) . ?
S009 C00Q 1.722(4) . ?
S009 C01D 1.710(5) . ?
S00A C018 1.734(5) . ?
S00A C01C 1.731(4) . ?
S00B C00U 1.724(4) . ?
S00B C01E 1.719(5) . ?
S00C C00M 1.728(4) . ?
S00C C013 1.730(4) . ?
S00D C01K 1.730(5) . ?
S00D C01M 1.730(5) . ?
S00E C016 1.723(4) . ?
S00E C019 1.711(4) . ?
S00F C01R 1.706(5) . ?
S00F C024 1.701(7) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.409(6) . ?
C00I C010 1.361(6) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.369(6) . ?
C00K C017 1.390(6) . ?
C00K C01B 1.399(6) . ?
C00L C00N 1.456(6) . ?
C00M C01A 1.366(6) . ?
C00M C01C 1.451(6) . ?
C00N C015 1.356(6) . ?
C00O C00S 1.372(6) . ?
C00P C00X 1.365(6) . ?
C00P C014 1.456(6) . ?
C00Q C00T 1.453(6) . ?
C00Q C00W 1.383(6) . ?
C00R H00R 0.9500 . ?
C00R C01R 1.419(7) . ?
C00R C023 1.405(7) . ?
C00S H00S 0.9500 . ?
C00S C00X 1.419(6) . ?
C00T C01H 1.366(6) . ?
C00U C00Y 1.457(6) . ?
C00U C01F 1.359(6) . ?
C00V H00V 0.9500 . ?
C00V C011 1.392(6) . ?
C00V C01T 1.373(6) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.409(6) . ?
C00X H00X 0.9500 . ?
C00Y C01L 1.366(6) . ?
C00Z H00Z 0.9500 . ?
C00Z C01D 1.341(7) . ?
C011 C012 1.386(6) . ?
C012 H012 0.9500 . ?
C012 C01N 1.388(7) . ?
C013 C01I 1.369(6) . ?
C014 C01O 1.360(6) . ?
C015 H015 0.9500 . ?
C015 C01H 1.406(6) . ?
C016 C01M 1.454(6) . ?
C016 C01Z 1.354(7) . ?
C017 H017 0.9500 . ?
C017 C01U 1.390(6) . ?
C018 C01Q 1.359(7) . ?
C018 C01G 1.488(6) . ?
C019 C022 1.369(7) . ?
C01A H01A 0.9500 . ?
C01A C01I 1.404(6) . ?
C01B H01B 0.9500 . ?
C01B C01P 1.383(7) . ?
C01C C01W 1.364(7) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01J 1.351(7) . ?
C01F H01F 0.9500 . ?
C01F C01J 1.423(7) . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01K C01R 1.460(6) . ?
C01K C01Y 1.364(7) . ?
C01L H01L 0.9500 . ?
C01L C01O 1.410(7) . ?
C01M C020 1.361(7) . ?
C01N H01N 0.9500 . ?
C01N C01S 1.397(7) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01X 1.380(8) . ?
C01Q H01Q 0.9500 . ?
C01Q C01W 1.412(6) . ?
C01S H01S 0.9500 . ?
C01S C01T 1.380(7) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C01X 1.385(8) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C020 1.394(7) . ?
C01Z H01Z 0.9500 . ?
C01Z C022 1.414(7) . ?
C020 H020 0.9500 . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C023 C024 1.341(10) . ?
C024 H024 0.9500 . ?
C01V H01V 0.9500 . ?
C01V H01C 0.9500 . ?
C01V C021 1.387(5) . ?
C01V S1 1.718(3) . ?
C01V C1A 1.387(5) . ?
C021 H021 0.9500 . ?
C021 H02A 0.9500 . ?
C021 C2 1.387(5) . ?
C021 S2 1.645(7) . ?
C01G S1 1.720(3) . ?
C01G C2 1.387(5) . ?
C01G S2 1.646(7) . ?
C01G C1A 1.387(5) . ?
C2 H2 0.9500 . ?
C1A H1A 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se01 P004 C00K C017 -36.5(4) . . . . ?
Se01 P004 C00K C01B 146.3(3) . . . . ?
Se01 P004 C010 S008 -40.4(3) . . . . ?
Se01 P004 C010 C00I 129.3(4) . . . . ?
Se01 P004 C013 S00C -25.9(3) . . . . ?
Se01 P004 C013 C01I 152.7(4) . . . . ?
Se02 P007 C00O S006 28.4(3) . . . . ?
Se02 P007 C00O C00S -152.8(4) . . . . ?
Se02 P007 C011 C00V -144.1(3) . . . . ?
Se02 P007 C011 C012 37.2(4) . . . . ?
Se02 P007 C019 S00E 103.1(3) . . . . ?
Se02 P007 C019 C022 -72.4(5) . . . . ?
S003 C00N C015 C01H 0.1(5) . . . . ?
S003 C00T C01H C015 0.4(5) . . . . ?
P004 C00K C017 C01U -177.3(3) . . . . ?
P004 C00K C01B C01P 177.4(3) . . . . ?
P004 C013 C01I C01A -178.6(3) . . . . ?
S005 C00Y C01L C01O 0.0(5) . . . . ?
S005 C014 C01O C01L -0.7(6) . . . . ?
S006 C00O C00S C00X -0.9(5) . . . . ?
S006 C00P C00X C00S -1.0(5) . . . . ?
S006 C00P C014 S005 -157.5(2) . . . . ?
S006 C00P C014 C01O 18.3(7) . . . . ?
P007 C00O C00S C00X -179.7(3) . . . . ?
P007 C011 C012 C01N 177.7(3) . . . . ?
P007 C019 C022 C01Z 177.7(4) . . . . ?
S008 C00L C00N S003 160.8(2) . . . . ?
S008 C00L C00N C015 -17.3(7) . . . . ?
S009 C00Q C00T S003 -176.7(2) . . . . ?
S009 C00Q C00T C01H 3.5(7) . . . . ?
S009 C00Q C00W C00Z 0.1(5) . . . . ?
S00A C018 C01Q C01W 0.3(6) . . . . ?
S00A C018 C01G S1 -171.5(3) . . . . ?
S00A C018 C01G C2 9.0(12) . . . . ?
S00A C018 C01G S2 7.0(6) . . . . ?
S00A C018 C01G C1A -173.7(14) . . . . ?
S00A C01C C01W C01Q 0.7(6) . . . . ?
S00B C00U C00Y S005 176.9(2) . . . . ?
S00B C00U C00Y C01L -1.7(7) . . . . ?
S00B C00U C01F C01J -1.1(5) . . . . ?
S00B C01E C01J C01F -0.1(6) . . . . ?
S00C C00M C01A C01I -1.8(5) . . . . ?
S00C C00M C01C S00A -160.1(3) . . . . ?
S00C C00M C01C C01W 23.1(7) . . . . ?
S00C C013 C01I C01A 0.2(5) . . . . ?
S00D C01K C01R S00F 14.2(6) . . . . ?
S00D C01K C01R C00R -169.7(4) . . . . ?
S00D C01K C01Y C020 0.2(6) . . . . ?
S00D C01M C020 C01Y -0.1(6) . . . . ?
S00E C016 C01M S00D -169.0(3) . . . . ?
S00E C016 C01M C020 13.2(7) . . . . ?
S00E C016 C01Z C022 -3.3(6) . . . . ?
S00E C019 C022 C01Z 1.6(6) . . . . ?
C00I C00J C00L S008 0.4(5) . . . . ?
C00I C00J C00L C00N 177.8(4) . . . . ?
C00J C00I C010 P004 -170.7(3) . . . . ?
C00J C00I C010 S008 -0.2(5) . . . . ?
C00J C00L C00N S003 -16.4(6) . . . . ?
C00J C00L C00N C015 165.5(5) . . . . ?
C00K P004 C010 S008 85.6(3) . . . . ?
C00K P004 C010 C00I -104.7(4) . . . . ?
C00K P004 C013 S00C -150.8(3) . . . . ?
C00K P004 C013 C01I 27.9(5) . . . . ?
C00K C017 C01U C01X 0.5(7) . . . . ?
C00K C01B C01P C01X -0.8(7) . . . . ?
C00L S008 C010 P004 171.8(3) . . . . ?
C00L S008 C010 C00I 0.4(3) . . . . ?
C00L C00N C015 C01H 178.4(4) . . . . ?
C00M S00C C013 P004 177.8(3) . . . . ?
C00M S00C C013 C01I -1.0(4) . . . . ?
C00M C01A C01I C013 1.1(6) . . . . ?
C00M C01C C01W C01Q 177.7(5) . . . . ?
C00N S003 C00T C00Q 179.9(4) . . . . ?
C00N S003 C00T C01H -0.3(4) . . . . ?
C00N C015 C01H C00T -0.4(6) . . . . ?
C00O S006 C00P C00X 0.4(3) . . . . ?
C00O S006 C00P C014 178.2(3) . . . . ?
C00O P007 C011 C00V -21.8(4) . . . . ?
C00O P007 C011 C012 159.5(3) . . . . ?
C00O P007 C019 S00E -20.2(4) . . . . ?
C00O P007 C019 C022 164.3(4) . . . . ?
C00O C00S C00X C00P 1.2(6) . . . . ?
C00P S006 C00O P007 179.3(3) . . . . ?
C00P S006 C00O C00S 0.3(3) . . . . ?
C00P C014 C01O C01L -176.8(4) . . . . ?
C00Q S009 C01D C00Z 0.3(4) . . . . ?
C00Q C00T C01H C015 -179.8(4) . . . . ?
C00Q C00W C00Z C01D 0.1(6) . . . . ?
C00R C023 C024 S00F -0.3(8) . . . . ?
C00T S003 C00N C00L -178.3(4) . . . . ?
C00T S003 C00N C015 0.1(4) . . . . ?
C00T C00Q C00W C00Z 179.6(4) . . . . ?
C00U S00B C01E C01J -0.4(4) . . . . ?
C00U C00Y C01L C01O 178.7(4) . . . . ?
C00U C01F C01J C01E 0.8(6) . . . . ?
C00V C011 C012 C01N -0.9(6) . . . . ?
C00W C00Q C00T S003 3.8(6) . . . . ?
C00W C00Q C00T C01H -176.0(5) . . . . ?
C00W C00Z C01D S009 -0.3(5) . . . . ?
C00X C00P C014 S005 19.9(7) . . . . ?
C00X C00P C014 C01O -164.3(5) . . . . ?
C00Y S005 C014 C00P 177.1(4) . . . . ?
C00Y S005 C014 C01O 0.6(4) . . . . ?
C00Y C00U C01F C01J 178.3(4) . . . . ?
C00Y C01L C01O C014 0.4(6) . . . . ?
C010 P004 C00K C017 -160.2(3) . . . . ?
C010 P004 C00K C01B 22.6(4) . . . . ?
C010 P004 C013 S00C 96.0(3) . . . . ?
C010 P004 C013 C01I -85.4(4) . . . . ?
C010 S008 C00L C00J -0.5(3) . . . . ?
C010 S008 C00L C00N -178.1(4) . . . . ?
C010 C00I C00J C00L -0.1(5) . . . . ?
C011 P007 C00O S006 -95.8(3) . . . . ?
C011 P007 C00O C00S 83.0(5) . . . . ?
C011 P007 C019 S00E -132.2(3) . . . . ?
C011 P007 C019 C022 52.3(5) . . . . ?
C011 C00V C01T C01S 0.8(7) . . . . ?
C011 C012 C01N C01S 0.8(7) . . . . ?
C012 C01N C01S C01T 0.2(7) . . . . ?
C013 P004 C00K C017 88.4(4) . . . . ?
C013 P004 C00K C01B -88.8(4) . . . . ?
C013 P004 C010 S008 -164.7(2) . . . . ?
C013 P004 C010 C00I 5.0(5) . . . . ?
C013 S00C C00M C01A 1.6(4) . . . . ?
C013 S00C C00M C01C -176.5(4) . . . . ?
C014 S005 C00Y C00U -179.2(4) . . . . ?
C014 S005 C00Y C01L -0.3(4) . . . . ?
C014 C00P C00X C00S -178.5(4) . . . . ?
C016 S00E C019 P007 -178.9(3) . . . . ?
C016 S00E C019 C022 -2.9(4) . . . . ?
C016 C01M C020 C01Y 177.9(5) . . . . ?
C016 C01Z C022 C019 1.2(8) . . . . ?
C017 C00K C01B C01P 0.2(6) . . . . ?
C017 C01U C01X C01P -1.0(7) . . . . ?
C018 S00A C01C C00M -177.8(4) . . . . ?
C018 S00A C01C C01W -0.4(4) . . . . ?
C018 C01Q C01W C01C -0.7(7) . . . . ?
C018 C01G S1 C01V -178.0(4) . . . . ?
C018 C01G C2 C021 178.6(7) . . . . ?
C018 C01G S2 C021 178.2(4) . . . . ?
C018 C01G C1A C01V -178.5(10) . . . . ?
C019 P007 C00O S006 153.4(2) . . . . ?
C019 P007 C00O C00S -27.8(5) . . . . ?
C019 P007 C011 C00V 91.4(4) . . . . ?
C019 P007 C011 C012 -87.3(4) . . . . ?
C019 S00E C016 C01M -173.9(4) . . . . ?
C019 S00E C016 C01Z 3.6(4) . . . . ?
C01A C00M C01C S00A 22.1(7) . . . . ?
C01A C00M C01C C01W -154.7(5) . . . . ?
C01B C00K C017 C01U -0.1(6) . . . . ?
C01B C01P C01X C01U 1.1(7) . . . . ?
C01C S00A C018 C01Q 0.0(4) . . . . ?
C01C S00A C018 C01G -178.7(4) . . . . ?
C01C C00M C01A C01I 176.2(4) . . . . ?
C01D S009 C00Q C00T -179.8(4) . . . . ?
C01D S009 C00Q C00W -0.2(3) . . . . ?
C01E S00B C00U C00Y -178.6(4) . . . . ?
C01E S00B C00U C01F 0.9(4) . . . . ?
C01F C00U C00Y S005 -2.5(7) . . . . ?
C01F C00U C00Y C01L 178.9(5) . . . . ?
C01K S00D C01M C016 -178.0(4) . . . . ?
C01K S00D C01M C020 0.2(4) . . . . ?
C01K C01Y C020 C01M 0.0(7) . . . . ?
C01M S00D C01K C01R 180.0(4) . . . . ?
C01M S00D C01K C01Y -0.2(4) . . . . ?
C01M C016 C01Z C022 173.9(5) . . . . ?
C01N C01S C01T C00V -1.0(7) . . . . ?
C01Q C018 C01G S1 10.0(7) . . . . ?
C01Q C018 C01G C2 -169.5(10) . . . . ?
C01Q C018 C01G S2 -171.5(5) . . . . ?
C01Q C018 C01G C1A 7.9(16) . . . . ?
C01R S00F C024 C023 -0.6(5) . . . . ?
C01R C00R C023 C024 1.3(7) . . . . ?
C01R C01K C01Y C020 180.0(5) . . . . ?
C01T C00V C011 P007 -178.5(3) . . . . ?
C01T C00V C011 C012 0.1(6) . . . . ?
C01Y C01K C01R S00F -165.5(5) . . . . ?
C01Y C01K C01R C00R 10.5(9) . . . . ?
C01Z C016 C01M S00D 14.1(7) . . . . ?
C01Z C016 C01M C020 -163.7(6) . . . . ?
C023 C00R C01R S00F -1.7(5) . . . . ?
C023 C00R C01R C01K -178.1(5) . . . . ?
C024 S00F C01R C00R 1.4(4) . . . . ?
C024 S00F C01R C01K 178.0(5) . . . . ?
C01V C021 C2 C01G -0.5(14) . . . . ?
C01V C021 S2 C01G 1.7(6) . . . . ?
C021 C01V S1 C01G -2.1(5) . . . . ?
C021 C01V C1A C01G 0(2) . . . . ?
C01G C018 C01Q C01W 178.9(5) . . . . ?
S1 C01V C021 C2 1.8(9) . . . . ?
S1 C01G C2 C021 -0.9(14) . . . . ?
C2 C01G S1 C01V 1.6(8) . . . . ?
S2 C01G C1A C01V 1(2) . . . . ?
C1A C01V C021 S2 -1.3(12) . . . . ?
C1A C01G S2 C021 -1.3(11) . . . . ?
