#------------------------------------------------------------------------------
#$Date: 2022-10-28 11:05:18 +0300 (Fri, 28 Oct 2022) $
#$Revision: 278855 $
#$URL: file:///home/coder/svn-repositories/cod/cif/3/00/04/3000408.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_3000408
loop_
_publ_author_name
'Augustina Jozeliūnaitė'
'Aiman Rahmanudin'
'Emilie Baudat'
'Saulius Gražulis'
'Kevin Sivula'
'Daniele Fazzi'
'Edvinas Orentas'
'Giuseppe Sforazzini'
_publ_section_title
;
 Light-Responsive Oligothiophenes Incorporating Phothocromic Torsional
 Switches
;
_journal_name_full               'Chemistry -- A European Journal'
_journal_paper_doi               10.1002/chem.202202698
_journal_year                    2022
_chemical_formula_moiety         'C47 H44 N2 O3 S4'
_chemical_formula_sum            'C47 H44 N2 O3 S4'
_chemical_formula_weight         813.08
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                94.468(4)
_cell_angle_beta                 93.849(4)
_cell_angle_gamma                109.226(4)
_cell_formula_units_Z            4
_cell_length_a                   11.4921(8)
_cell_length_b                   16.4689(12)
_cell_length_c                   24.1238(17)
_cell_measurement_reflns_used    63680
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.253
_cell_measurement_theta_min      1.846
_cell_volume                     4277.1(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Rigaku MicroMax-007HF, Pilatus 3R 200K-A, AFC Kappa goniometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63680
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.253
_diffrn_reflns_theta_min         1.846
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    2.375
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0043(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1163
_refine_ls_number_reflns         15368
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0733
_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)+(0.1539P)²+2.8432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2283
_refine_ls_wR_factor_ref         0.2313
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14082
_reflns_number_total             15368
_reflns_threshold_expression     'I > 2σ(I)'
_journal_article_reference       e202202698
_cod_data_source_file            PTS_T4_trans_IV-v0.3.0.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Releasing structure 3000408 into public domain as published material.'
_cod_database_code               3000408
_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   0.648
_shelx_estimated_absorpt_t_min   0.648
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O00G-C024 \\sim O00G-C2
 with sigma of 0.02
 C00S-C011 \\sim C00S-C0
 with sigma of 0.02
 C011-C01J \\sim C0-C0AA
 with sigma of 0.02
 C011-C01P \\sim C0-C1AA
 with sigma of 0.02
 C01J-C026 \\sim C0AA-C3
 with sigma of 0.02
 C01J-C02O \\sim C0AA-C5AA
 with sigma of 0.02
 C01P-C029 \\sim C1AA-C5
 with sigma of 0.02
 C01P-C02N \\sim C1AA-C4AA
 with sigma of 0.02
 N01S-C02H \\sim N01T-C3AA
 with sigma of 0.02
 N01S-N02K \\sim N01T-N02L
 with sigma of 0.02
 C020-C024 \\sim C1-C2
 with sigma of 0.02
 C020-C027 \\sim C1-C4
 with sigma of 0.02
 C024-C02X \\sim C2-C6AA
 with sigma of 0.02
 C027-C02H \\sim C4-C3AA
 with sigma of 0.02
 C029-C02G \\sim C5-C2AA
 with sigma of 0.02
 C02G-N02K \\sim C2AA-N02L
 with sigma of 0.02
 C02G-C02O \\sim C2AA-C5AA
 with sigma of 0.02
 C02H-C02Y \\sim C3AA-C7AA
 with sigma of 0.02
 C02X-C02Y \\sim C6AA-C7AA
 with sigma of 0.02
 O00G-C020 \\sim O00G-C1
 with sigma of 0.04
 O00G-C02X \\sim O00G-C6AA
 with sigma of 0.04
 C00S-C01J \\sim C00S-C0AA
 with sigma of 0.04
 C00S-C01P \\sim C00S-C1AA
 with sigma of 0.04
 C011-C026 \\sim C0-C3
 with sigma of 0.04
 C011-C029 \\sim C0-C5
 with sigma of 0.04
 C011-C02N \\sim C0-C4AA
 with sigma of 0.04
 C011-C02O \\sim C0-C5AA
 with sigma of 0.04
 C01J-C01P \\sim C0AA-C1AA
 with sigma of 0.04
 C01J-C02G \\sim C0AA-C2AA
 with sigma of 0.04
 C01P-C02G \\sim C1AA-C2AA
 with sigma of 0.04
 N01S-C027 \\sim N01T-C4
 with sigma of 0.04
 N01S-C02G \\sim N01T-C2AA
 with sigma of 0.04
 N01S-C02Y \\sim N01T-C7AA
 with sigma of 0.04
 C020-C02H \\sim C1-C3AA
 with sigma of 0.04
 C020-C02X \\sim C1-C6AA
 with sigma of 0.04
 C024-C027 \\sim C2-C4
 with sigma of 0.04
 C024-C02Y \\sim C2-C7AA
 with sigma of 0.04
 C026-C02O \\sim C3-C5AA
 with sigma of 0.04
 C027-C02Y \\sim C4-C7AA
 with sigma of 0.04
 C029-N02K \\sim C5-N02L
 with sigma of 0.04
 C029-C02N \\sim C5-C4AA
 with sigma of 0.04
 C029-C02O \\sim C5-C5AA
 with sigma of 0.04
 C02H-N02K \\sim C3AA-N02L
 with sigma of 0.04
 C02H-C02X \\sim C3AA-C6AA
 with sigma of 0.04
 N02K-C02O \\sim N02L-C5AA
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C00A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00E) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 S007, C00E, H00E, C010, C01W, H01W, C028, H028
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S008, C00A, C014, C02J, H8, C02M, H00A, H10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C0)=Sof(C0AA)=Sof(C1AA)=Sof(N01T)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C2AA)=Sof(C3AA)=
 Sof(N02L)=Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C5AA)=Sof(H5AA)=
 Sof(C6AA)=Sof(H6AA)=Sof(C7AA)=Sof(H7AA)=1-FVAR(1)
 Sof(C011)=Sof(C01J)=Sof(C01P)=Sof(N01S)=Sof(C020)=Sof(H020)=Sof(C024)=
 Sof(C026)=Sof(H02C)=Sof(H02D)=Sof(H02E)=Sof(C027)=Sof(H027)=Sof(C029)=
 Sof(H029)=Sof(C02G)=Sof(C02H)=Sof(N02K)=Sof(C02N)=Sof(H02J)=Sof(H02K)=
 Sof(H02L)=Sof(C02O)=Sof(H02O)=Sof(C02X)=Sof(H02X)=Sof(C02Y)=Sof(H02Y)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C01R(H01A,H01B), C01U(H01M,H01O), C01V(H01C,H01D), C021(H02A,H02B), C02A(H02F,
 H02G), C02B(H02,H), C02C(H2,HA), C02F(H7,HD), C02I(H02H,H02I), C02Q(H02M,H02N),
  C02T(H12,HE), C02V(H02T,H02V), C02Z(H02W,H02Z), C031(H03A,H03B), C032(H03C,
 H03D), C034(H03H,H03I)
6.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00E(H00E), C00L(H00L), C00N(H00N), C00R(H00R), C00Z(H00Z),
 C015(H015), C01B(H01E), C01F(H01F), C01H(H01H), C01I(H01I), C01L(H01L),
 C01N(H01N), C01Q(H01Q), C01T(H01T), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C022(H022), C023(H023), C025(H025), C027(H027),
 C028(H028), C029(H029), C02E(H6), C02J(H8), C02L(H9), C02M(H10), C02O(H02O),
 C02P(H11), C02R(H02R), C02U(H02U), C02W(H13), C02X(H02X), C02Y(H02Y),
 C030(H030), C1(H1), C4(H4), C5(H5), C5AA(H5AA), C6AA(H6AA), C7AA(H7AA)
6.c Idealised Me refined as rotating group:
 C01K(H01G,H01J,H01K), C026(H02C,H02D,H02E), C02D(H3,HB,HC), C02N(H02J,H02K,
 H02L), C02S(H02P,H02Q,H02S), C033(H03E,H03F,H03G), C3(H3A,H3B,H3C), C4AA(H4AA,
 H4AB,H4AC)
;
_olex2_submission_original_sample_id PTS_T4_trans_IV
_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
S001 S 0.19602(6) 0.33377(4) 0.40103(3) 0.0445(2) Uani 1 1 d . . . . .
S002 S 0.11645(6) 0.21693(5) 0.20667(3) 0.0434(2) Uani 1 1 d . . . . .
S003 S 0.40091(6) 0.29578(5) 0.31073(3) 0.0452(2) Uani 1 1 d . . . . .
S004 S 0.31771(6) 0.17884(4) 0.11640(3) 0.0449(2) Uani 1 1 d . . . . .
S005 S -0.13685(8) 0.25869(5) 0.48824(4) 0.0581(2) Uani 1 1 d . . . . .
S006 S 0.65242(8) 0.25219(6) 0.03032(4) 0.0622(2) Uani 1 1 d . . . . .
S007 S 0.79055(8) 0.35754(6) 0.28842(4) 0.0644(3) Uani 1 1 d . . . . .
S008 S -0.27237(10) 0.13978(8) 0.23035(4) 0.0797(3) Uani 1 1 d . . . . .
O009 O 0.1861(2) 0.10082(12) 0.51749(8) 0.0491(5) Uani 1 1 d . . . . .
C00A C -0.0650(2) 0.17218(16) 0.30451(8) 0.0323(5) Uani 1 1 d . U . . .
H00A H 0.015898 0.187434 0.320870 0.039 Uiso 1 1 calc R U . . .
O00B O 0.3198(2) 0.40742(13) -0.00219(9) 0.0552(5) Uani 1 1 d . . . . .
O00C O 0.2068(2) 0.08958(14) 0.32416(9) 0.0555(5) Uani 1 1 d . . . . .
O00D O -0.0876(2) 0.35645(16) -0.36491(8) 0.0611(6) Uani 1 1 d . . . . .
C00E C 0.5868(3) 0.33000(17) 0.21371(9) 0.0403(6) Uani 1 1 d . U . . .
H00E H 0.506456 0.317052 0.197165 0.048 Uiso 1 1 calc R U . . .
O00F O 0.3119(3) 0.42576(15) 0.19191(10) 0.0647(6) Uani 1 1 d . . . . .
O00G O 0.4832(3) 0.10325(19) 0.87517(10) 0.0758(7) Uani 1 1 d D . . . .
C00H C 0.0299(2) 0.24789(16) 0.11309(10) 0.0348(5) Uani 1 1 d . . . . .
N00I N -0.0797(3) 0.27918(18) -0.14451(11) 0.0548(6) Uani 1 1 d . . . . .
C00J C 0.4398(2) 0.23496(17) 0.08139(11) 0.0392(5) Uani 1 1 d . . . . .
C00K C 0.0724(2) 0.27605(16) 0.43466(11) 0.0371(5) Uani 1 1 d . . . . .
C00L C -0.0709(2) 0.22269(17) 0.14634(10) 0.0374(5) Uani 1 1 d . . . . .
H00L H -0.150740 0.220105 0.134252 0.045 Uiso 1 1 calc R U . . .
C00M C 0.0154(2) 0.26985(17) 0.05462(10) 0.0356(5) Uani 1 1 d . . . . .
C00N C 0.5831(2) 0.28128(17) 0.37025(11) 0.0382(5) Uani 1 1 d . . . . .
H00N H 0.661214 0.280158 0.382000 0.046 Uiso 1 1 calc R U . . .
C00O C 0.1820(2) 0.17976(16) 0.42120(11) 0.0360(5) Uani 1 1 d . . . . .
C00P C -0.0071(2) 0.34705(17) 0.04556(11) 0.0393(6) Uani 1 1 d . . . . .
N00Q N -0.0314(3) 0.33999(18) -0.10739(10) 0.0535(6) Uani 1 1 d . . . . .
C00R C 0.0786(2) 0.19666(16) 0.44285(11) 0.0378(5) Uani 1 1 d . . . . .
H00R H 0.020419 0.156797 0.461003 0.045 Uiso 1 1 calc R U . . .
C00S C 0.4828(2) 0.26027(16) 0.40408(11) 0.0359(5) Uani 1 1 d D . . . .
C00T C 0.2565(2) 0.25007(16) 0.39843(11) 0.0382(5) Uani 1 1 d . . . . .
C00U C 0.3318(2) 0.33224(16) 0.09551(11) 0.0386(5) Uani 1 1 d . . . . .
C00V C 0.1379(2) 0.24798(16) 0.14011(10) 0.0373(5) Uani 1 1 d . . . . .
C00W C 0.3767(2) 0.26427(16) 0.37705(11) 0.0374(5) Uani 1 1 d . . . . .
C00X C 0.1980(2) 0.09381(16) 0.42105(11) 0.0374(5) Uani 1 1 d . . . . .
C00Y C 0.2580(2) 0.26293(17) 0.11862(11) 0.0382(5) Uani 1 1 d . . . . .
C00Z C 0.4341(2) 0.31444(17) 0.07331(12) 0.0418(6) Uani 1 1 d . . . . .
H00Z H 0.492038 0.353955 0.054844 0.050 Uiso 1 1 calc R U . . .
C010 C 0.6346(3) 0.32882(16) 0.27508(10) 0.0387(5) Uani 1 1 d . . . . .
C011 C 0.503(5) 0.2515(17) 0.4657(5) 0.032(5) Uani 0.371(10) 1 d D . P A 1
C012 C -0.0392(2) 0.20264(16) 0.19779(10) 0.0363(5) Uani 1 1 d . . . . .
C013 C 0.5544(2) 0.30315(16) 0.31918(11) 0.0375(5) Uani 1 1 d . . . . .
C014 C -0.1175(3) 0.17366(17) 0.24193(10) 0.0395(5) Uani 1 1 d . . . . .
C015 C -0.0281(3) 0.39625(18) 0.43913(14) 0.0475(7) Uani 1 1 d . . . . .
H015 H 0.022364 0.435198 0.417609 0.057 Uiso 1 1 calc R U . . .
C016 C 0.0190(3) 0.21235(19) 0.00906(11) 0.0428(6) Uani 1 1 d . . . . .
C017 C 0.1956(3) 0.05366(17) 0.47021(12) 0.0411(6) Uani 1 1 d . . . . .
C018 C 0.3145(2) 0.41804(17) 0.09478(13) 0.0424(6) Uani 1 1 d . . . . .
C019 C -0.0185(3) 0.3112(2) -0.05360(11) 0.0454(6) Uani 1 1 d . . . . .
C01A C -0.0196(2) 0.31322(16) 0.45101(11) 0.0369(5) Uani 1 1 d . . . . .
C01B C 0.0015(3) 0.2342(2) -0.04489(11) 0.0476(6) Uani 1 1 d . . . . .
H01E H 0.003285 0.196709 -0.075448 0.057 Uiso 1 1 calc R U . . .
C01C C 0.5283(2) 0.19559(18) 0.06372(11) 0.0410(6) Uani 1 1 d . . . . .
C01D C 0.2074(3) 0.04840(18) 0.37079(12) 0.0441(6) Uani 1 1 d . . . . .
C01E C -0.0837(3) 0.3079(2) -0.19937(11) 0.0486(7) Uani 1 1 d . . . . .
C01F C -0.0219(3) 0.36703(19) -0.00875(12) 0.0445(6) Uani 1 1 d . . . . .
H01F H -0.034303 0.418770 -0.014879 0.053 Uiso 1 1 calc R U . . .
C01G C 0.3120(3) 0.45598(18) 0.04536(13) 0.0474(6) Uani 1 1 d . . . . .
C01H C 0.2035(3) -0.02923(18) 0.46936(13) 0.0492(7) Uani 1 1 d . . . . .
H01H H 0.202908 -0.055211 0.502266 0.059 Uiso 1 1 calc R U . . .
C01I C 0.2148(3) -0.03454(19) 0.36989(14) 0.0519(7) Uani 1 1 d . . . . .
H01I H 0.221189 -0.064240 0.336469 0.062 Uiso 1 1 calc R U . . .
C01J C 0.513(3) 0.1757(13) 0.4849(6) 0.047(5) Uani 0.371(10) 1 d D . P A 1
C01K C -0.0160(3) 0.40872(19) 0.09301(12) 0.0473(6) Uani 1 1 d . . . . .
H01G H -0.099504 0.391634 0.102980 0.071 Uiso 1 1 calc R U . . .
H01J H 0.006991 0.466102 0.081753 0.071 Uiso 1 1 calc R U . . .
H01K H 0.038812 0.407865 0.124617 0.071 Uiso 1 1 calc R U . . .
C01L C -0.1928(3) 0.3407(2) 0.49339(13) 0.0533(7) Uani 1 1 d . . . . .
H01L H -0.260638 0.339546 0.512655 0.064 Uiso 1 1 calc R U . . .
C01M C 0.3069(3) 0.46498(19) 0.14488(14) 0.0509(7) Uani 1 1 d . . . . .
C01N C 0.5256(3) 0.1078(2) 0.06950(16) 0.0588(8) Uani 1 1 d . . . . .
H01N H 0.470149 0.066938 0.088179 0.071 Uiso 1 1 calc R U . . .
C01O C -0.0863(3) 0.3435(2) -0.30960(11) 0.0485(7) Uani 1 1 d . . . . .
C01P C 0.500(4) 0.3169(13) 0.5061(5) 0.040(4) Uani 0.371(10) 1 d D . P A 1
C01Q C 0.2124(3) -0.07209(19) 0.41937(15) 0.0556(7) Uani 1 1 d . . . . .
H01Q H 0.216814 -0.127519 0.418818 0.067 Uiso 1 1 calc R U . . .
C01R C 0.1592(3) 0.1244(2) 0.61307(13) 0.0536(7) Uani 1 1 d . . . . .
H01A H 0.085718 0.137732 0.601363 0.064 Uiso 1 1 calc R U . . .
H01B H 0.229233 0.177769 0.616750 0.064 Uiso 1 1 calc R U . . .
N01S N 0.5290(8) 0.1571(6) 0.6543(4) 0.058(2) Uani 0.371(10) 1 d D . P A 1
C01T C 0.3009(3) 0.5382(2) 0.04538(16) 0.0597(8) Uani 1 1 d . . . . .
H01T H 0.298632 0.562822 0.012081 0.072 Uiso 1 1 calc R U . . .
C01U C 0.0304(3) 0.3981(2) -0.38462(13) 0.0547(7) Uani 1 1 d . . . . .
H01M H 0.075176 0.449932 -0.359850 0.066 Uiso 1 1 calc R U . . .
H01O H 0.017952 0.415082 -0.421557 0.066 Uiso 1 1 calc R U . . .
C01V C 0.1785(3) 0.06227(19) 0.56892(12) 0.0492(7) Uani 1 1 d . . . . .
H01C H 0.254309 0.050748 0.578898 0.059 Uiso 1 1 calc R U . . .
H01D H 0.109970 0.008015 0.565128 0.059 Uiso 1 1 calc R U . . .
C01W C 0.8132(3) 0.3729(2) 0.22218(14) 0.0569(7) Uani 1 1 d . . . . .
H01W H 0.891638 0.390196 0.209747 0.068 Uiso 1 1 calc R U . . .
C01X C -0.1554(3) 0.2640(2) -0.29573(13) 0.0628(9) Uani 1 1 d . . . . .
H01X H -0.203970 0.221843 -0.323531 0.075 Uiso 1 1 calc R U . . .
C01Y C -0.1316(3) 0.4068(2) 0.46762(16) 0.0597(8) Uani 1 1 d . . . . .
H01Y H -0.152556 0.456720 0.467480 0.072 Uiso 1 1 calc R U . . .
C01Z C 0.2934(3) 0.5819(2) 0.09492(18) 0.0649(9) Uani 1 1 d . . . . .
H01Z H 0.286102 0.636526 0.094818 0.078 Uiso 1 1 calc R U . . .
C020 C 0.512(4) 0.2068(16) 0.8067(8) 0.084(10) Uani 0.371(10) 1 d D . P A 1
H020 H 0.526972 0.253799 0.833473 0.101 Uiso 0.371(10) 1 calc R U P A 1
C021 C 0.1446(3) 0.0896(2) 0.66966(13) 0.0559(7) Uani 1 1 d . . . . .
H02A H 0.221087 0.081652 0.683300 0.067 Uiso 1 1 calc R U . . .
H02B H 0.079505 0.033639 0.665567 0.067 Uiso 1 1 calc R U . . .
C022 C -0.1535(4) 0.2459(2) -0.24093(14) 0.0660(9) Uani 1 1 d . . . . .
H022 H -0.199751 0.191406 -0.232040 0.079 Uiso 1 1 calc R U . . .
C023 C 0.2964(3) 0.5471(2) 0.14506(16) 0.0602(8) Uani 1 1 d . . . . .
H023 H 0.291495 0.577785 0.178341 0.072 Uiso 1 1 calc R U . . .
C024 C 0.483(3) 0.1216(14) 0.8205(6) 0.054(6) Uani 0.371(10) 1 d D . P A 1
C025 C 0.6987(3) 0.1665(3) 0.01904(17) 0.0687(10) Uani 1 1 d . . . . .
H025 H 0.766970 0.167599 0.000087 0.082 Uiso 1 1 calc R U . . .
C026 C 0.5240(18) 0.1057(11) 0.4409(6) 0.042(3) Uani 0.371(10) 1 d D . P A 1
H02C H 0.445944 0.078877 0.418840 0.062 Uiso 0.371(10) 1 calc R U P A 1
H02D H 0.546582 0.062860 0.459486 0.062 Uiso 0.371(10) 1 calc R U P A 1
H02E H 0.586360 0.132093 0.417065 0.062 Uiso 0.371(10) 1 calc R U P A 1
C027 C 0.518(3) 0.2157(15) 0.7491(7) 0.073(6) Uani 0.371(10) 1 d D . P A 1
H027 H 0.517285 0.267055 0.735785 0.087 Uiso 0.371(10) 1 calc R U P A 1
C028 C 0.7107(3) 0.3588(2) 0.18820(13) 0.0588(7) Uani 1 1 d . . . . .
H028 H 0.714112 0.366056 0.150433 0.071 Uiso 1 1 calc R U . . .
C029 C 0.5041(16) 0.3054(9) 0.5626(5) 0.048(3) Uani 0.371(10) 1 d D . P A 1
H029 H 0.498018 0.348135 0.588748 0.057 Uiso 0.371(10) 1 calc R U P A 1
C02A C 0.2096(4) 0.0436(2) 0.88184(15) 0.0671(9) Uani 1 1 d . . . . .
H02F H 0.192686 0.018676 0.916797 0.080 Uiso 1 1 calc R U . . .
H02G H 0.251469 0.010913 0.860751 0.080 Uiso 1 1 calc R U . . .
C02B C 0.1061(4) 0.3383(2) -0.38708(15) 0.0623(8) Uani 1 1 d . . . . .
H02 H 0.112430 0.318093 -0.350651 0.075 Uiso 1 1 calc R U . . .
H H 0.062616 0.288191 -0.413527 0.075 Uiso 1 1 calc R U . . .
C02C C 0.3277(4) 0.3856(3) -0.10041(16) 0.0676(9) Uani 1 1 d . . . . .
H2 H 0.257053 0.332625 -0.103829 0.081 Uiso 1 1 calc R U . . .
HA H 0.402389 0.371062 -0.093911 0.081 Uiso 1 1 calc R U . . .
C02D C 0.0358(4) 0.1270(2) 0.01665(14) 0.0618(9) Uani 1 1 d . . . . .
H3 H 0.122625 0.134848 0.021030 0.093 Uiso 1 1 calc R U . . .
HB H -0.003006 0.086661 -0.015533 0.093 Uiso 1 1 calc R U . . .
HC H -0.001327 0.105080 0.049311 0.093 Uiso 1 1 calc R U . . .
C02E C -0.0217(4) 0.3895(3) -0.21253(13) 0.0726(11) Uani 1 1 d . . . . .
H6 H 0.020858 0.432935 -0.184244 0.087 Uiso 1 1 calc R U . . .
C02F C 0.3186(3) 0.4453(2) -0.05334(15) 0.0602(8) Uani 1 1 d . . . . .
H7 H 0.387659 0.499072 -0.051089 0.072 Uiso 1 1 calc R U . . .
HD H 0.242601 0.458243 -0.059522 0.072 Uiso 1 1 calc R U . . .
C02G C 0.5174(11) 0.2302(10) 0.5802(5) 0.041(3) Uani 0.371(10) 1 d D . P A 1
C02H C 0.5246(19) 0.1505(13) 0.7130(5) 0.051(4) Uani 0.371(10) 1 d D . P A 1
C02I C 0.1131(4) 0.1507(2) 0.71203(15) 0.0702(10) Uani 1 1 d . . . . .
H02H H 0.179792 0.205822 0.715670 0.084 Uiso 1 1 calc R U . . .
H02I H 0.039168 0.160233 0.696510 0.084 Uiso 1 1 calc R U . . .
C02J C -0.2924(4) 0.1220(2) 0.29575(16) 0.0678(9) Uani 1 1 d . . . . .
H8 H -0.370646 0.102168 0.308309 0.081 Uiso 1 1 calc R U . . .
N02K N 0.5191(11) 0.2255(7) 0.6389(4) 0.058(3) Uani 0.371(10) 1 d D . P A 1
C02L C 0.6278(4) 0.0965(3) 0.03996(19) 0.0758(11) Uani 1 1 d . . . . .
H9 H 0.641999 0.044023 0.036130 0.091 Uiso 1 1 calc R U . . .
C02M C -0.1893(4) 0.1378(2) 0.32946(14) 0.0674(9) Uani 1 1 d . . . . .
H10 H -0.192293 0.128331 0.366929 0.081 Uiso 1 1 calc R U . . .
C02N C 0.497(3) 0.4030(13) 0.4909(11) 0.055(4) Uani 0.371(10) 1 d D . P A 1
H02J H 0.579517 0.439541 0.486342 0.082 Uiso 0.371(10) 1 calc R U P A 1
H02K H 0.464650 0.429557 0.520157 0.082 Uiso 0.371(10) 1 calc R U P A 1
H02L H 0.445237 0.394910 0.456636 0.082 Uiso 0.371(10) 1 calc R U P A 1
C02O C 0.5231(10) 0.1656(8) 0.5417(5) 0.038(3) Uani 0.371(10) 1 d D . P A 1
H02O H 0.533524 0.115765 0.553489 0.046 Uiso 0.371(10) 1 calc R U P A 1
C02P C -0.0221(4) 0.4079(3) -0.26772(14) 0.0791(13) Uani 1 1 d . . . . .
H11 H 0.020730 0.463235 -0.276446 0.095 Uiso 1 1 calc R U . . .
C02Q C 0.2951(4) 0.1362(2) 0.89441(15) 0.0723(10) Uani 1 1 d . . . . .
H02M H 0.294183 0.165315 0.861030 0.087 Uiso 1 1 calc R U . . .
H02N H 0.262554 0.164786 0.923107 0.087 Uiso 1 1 calc R U . . .
C02R C 0.1057(4) 0.0571(2) 0.78987(16) 0.0683(9) Uani 1 1 d . . . . .
H02R H 0.129179 0.019497 0.765906 0.082 Uiso 1 1 calc R U . . .
C02S C 0.2361(5) 0.0535(3) 0.27385(15) 0.0764(11) Uani 1 1 d . . . . .
H02P H 0.246883 0.093941 0.246472 0.115 Uiso 1 1 calc R U . . .
H02Q H 0.169982 0.001047 0.260143 0.115 Uiso 1 1 calc R U . . .
H02S H 0.311312 0.040930 0.280930 0.115 Uiso 1 1 calc R U . . .
C02T C 0.2347(4) 0.3795(3) -0.40383(15) 0.0684(9) Uani 1 1 d . . . . .
H12 H 0.229241 0.409909 -0.436226 0.082 Uiso 1 1 calc R U . . .
HE H 0.267641 0.334134 -0.414865 0.082 Uiso 1 1 calc R U . . .
C02U C 0.0916(4) 0.1244(2) 0.76945(15) 0.0690(9) Uani 1 1 d . . . . .
H02U H 0.065086 0.160426 0.793318 0.083 Uiso 1 1 calc R U . . .
C02V C 0.0875(4) 0.0341(2) 0.84910(15) 0.0689(9) Uani 1 1 d . . . . .
H02T H 0.032105 -0.025108 0.848018 0.083 Uiso 1 1 calc R U . . .
H02V H 0.049242 0.071506 0.867890 0.083 Uiso 1 1 calc R U . . .
C02W C 0.3441(4) 0.4022(3) -0.30715(16) 0.0741(10) Uani 1 1 d . . . . .
H13 H 0.380660 0.359594 -0.310554 0.089 Uiso 1 1 calc R U . . .
C02X C 0.524(3) 0.0637(16) 0.7888(8) 0.066(5) Uani 0.371(10) 1 d D . P A 1
H02X H 0.542666 0.019175 0.804400 0.079 Uiso 0.371(10) 1 calc R U P A 1
C02Y C 0.535(3) 0.0754(14) 0.7346(9) 0.081(6) Uani 0.371(10) 1 d D . P A 1
H02Y H 0.548989 0.033279 0.710818 0.097 Uiso 0.371(10) 1 calc R U P A 1
C02Z C 0.4262(4) 0.1471(3) 0.91335(14) 0.0802(12) Uani 1 1 d . . . . .
H02W H 0.474207 0.208253 0.918208 0.096 Uiso 1 1 calc R U . . .
H02Z H 0.428768 0.125228 0.949448 0.096 Uiso 1 1 calc R U . . .
C030 C 0.3130(5) 0.4209(3) -0.25774(18) 0.0878(13) Uani 1 1 d . . . . .
H030 H 0.283098 0.466938 -0.254283 0.105 Uiso 1 1 calc R U . . .
C031 C 0.3259(4) 0.4431(3) -0.35799(16) 0.0709(10) Uani 1 1 d . . . . .
H03A H 0.405236 0.467583 -0.372631 0.085 Uiso 1 1 calc R U . . .
H03B H 0.295424 0.490109 -0.348041 0.085 Uiso 1 1 calc R U . . .
C032 C 0.3310(4) 0.4297(3) -0.15395(16) 0.0764(11) Uani 1 1 d . . . . .
H03C H 0.264438 0.453752 -0.155495 0.092 Uiso 1 1 calc R U . . .
H03D H 0.408314 0.477682 -0.151491 0.092 Uiso 1 1 calc R U . . .
C033 C 0.2932(6) 0.4660(3) 0.24336(18) 0.0987(16) Uani 1 1 d . . . . .
H03E H 0.226056 0.487852 0.237438 0.148 Uiso 1 1 calc R U . . .
H03F H 0.367307 0.512923 0.257248 0.148 Uiso 1 1 calc R U . . .
H03G H 0.273754 0.424465 0.270087 0.148 Uiso 1 1 calc R U . . .
C034 C 0.3198(7) 0.3765(4) -0.2056(2) 0.117(2) Uani 1 1 d . . . . .
H03H H 0.245903 0.325992 -0.207031 0.140 Uiso 1 1 calc R U . . .
H03I H 0.390309 0.356485 -0.205797 0.140 Uiso 1 1 calc R U . . .
C0 C 0.489(3) 0.2333(10) 0.4614(3) 0.036(4) Uani 0.629(10) 1 d D . P A 2
C0AA C 0.5138(12) 0.1576(6) 0.4700(4) 0.034(2) Uani 0.629(10) 1 d D . P A 2
C1AA C 0.488(2) 0.2925(9) 0.5066(4) 0.042(3) Uani 0.629(10) 1 d D . P A 2
N01T N 0.5180(6) 0.2139(5) 0.6617(2) 0.0540(16) Uani 0.629(10) 1 d D . P A 2
C1 C 0.5000(17) 0.2162(7) 0.8137(4) 0.061(3) Uani 0.629(10) 1 d D . P A 2
H1 H 0.486355 0.252899 0.841933 0.073 Uiso 0.629(10) 1 calc R U P A 2
C2 C 0.5099(18) 0.1359(8) 0.8241(4) 0.054(4) Uani 0.629(10) 1 d D . P A 2
C3 C 0.5254(12) 0.0965(8) 0.4211(4) 0.049(2) Uani 0.629(10) 1 d D . P A 2
H3A H 0.481838 0.037767 0.427261 0.074 Uiso 0.629(10) 1 calc R U P A 2
H3B H 0.611215 0.104037 0.418408 0.074 Uiso 0.629(10) 1 calc R U P A 2
H3C H 0.490420 0.109413 0.387047 0.074 Uiso 0.629(10) 1 calc R U P A 2
C4 C 0.5117(17) 0.2385(8) 0.7592(5) 0.059(2) Uani 0.629(10) 1 d D . P A 2
H4 H 0.514542 0.293875 0.752227 0.070 Uiso 0.629(10) 1 calc R U P A 2
C5 C 0.5007(8) 0.2706(6) 0.5605(3) 0.0412(16) Uani 0.629(10) 1 d D . P A 2
H5 H 0.498410 0.308254 0.590862 0.049 Uiso 0.629(10) 1 calc R U P A 2
C2AA C 0.5168(6) 0.1927(6) 0.5691(3) 0.0383(18) Uani 0.629(10) 1 d D . P A 2
C3AA C 0.5190(11) 0.1832(7) 0.7156(3) 0.048(2) Uani 0.629(10) 1 d D . P A 2
N02L N 0.5230(4) 0.1611(3) 0.6223(2) 0.0511(14) Uani 0.629(10) 1 d D . P A 2
C4AA C 0.4802(15) 0.3803(8) 0.4985(6) 0.054(3) Uani 0.629(10) 1 d D . P A 2
H4AA H 0.523321 0.401733 0.467036 0.081 Uiso 0.629(10) 1 calc R U P A 2
H4AB H 0.517435 0.419350 0.531415 0.081 Uiso 0.629(10) 1 calc R U P A 2
H4AC H 0.394945 0.375944 0.491761 0.081 Uiso 0.629(10) 1 calc R U P A 2
C5AA C 0.5242(8) 0.1362(5) 0.5242(3) 0.0392(17) Uani 0.629(10) 1 d D . P A 2
H5AA H 0.536001 0.084406 0.530573 0.047 Uiso 0.629(10) 1 calc R U P A 2
C6AA C 0.5091(19) 0.0775(9) 0.7791(4) 0.061(3) Uani 0.629(10) 1 d D . P A 2
H6AA H 0.500483 0.020894 0.785394 0.074 Uiso 0.629(10) 1 calc R U P A 2
C7AA C 0.5204(13) 0.1002(8) 0.7259(3) 0.058(2) Uani 0.629(10) 1 d D . P A 2
H7AA H 0.528821 0.061992 0.697256 0.070 Uiso 0.629(10) 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 0.0181 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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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
C00K S001 C00T 92.23(12) . .
C012 S002 C00V 92.08(12) . .
C013 S003 C00W 92.08(12) . .
C00J S004 C00Y 92.23(12) . .
C01L S005 C01A 92.75(14) . .
C025 S006 C01C 92.95(17) . .
C01W S007 C010 92.44(15) . .
C02J S008 C014 93.44(17) . .
C017 O009 C01V 118.4(2) . .
C014 C00A H00A 130.9 . .
C02M C00A H00A 130.9 . .
C02M C00A C014 98.2(2) . .
C01G O00B C02F 116.7(2) . .
C01D O00C C02S 118.4(2) . .
C01O O00D C01U 116.3(2) . .
C010 C00E H00E 130.3 . .
C028 C00E H00E 130.3 . .
C028 C00E C010 99.4(2) . .
C01M O00F C033 118.6(3) . .
C024 O00G C02Z 117.9(11) . .
C2 O00G C02Z 118.0(6) . .
C00L C00H C00M 122.5(2) . .
C00V C00H C00L 112.5(2) . .
C00V C00H C00M 124.9(2) . .
N00Q N00I C01E 112.5(3) . .
C00Z C00J S004 110.3(2) . .
C00Z C00J C01C 129.1(2) . .
C01C C00J S004 120.6(2) . .
C00R C00K S001 110.62(19) . .
C00R C00K C01A 128.4(2) . .
C01A C00K S001 120.95(19) . .
C00H C00L H00L 123.3 . .
C012 C00L C00H 113.4(2) . .
C012 C00L H00L 123.3 . .
C00P C00M C00H 119.3(2) . .
C016 C00M C00H 120.4(2) . .
C016 C00M C00P 120.3(2) . .
C00S C00N H00N 123.0 . .
C013 C00N H00N 123.0 . .
C013 C00N C00S 114.0(2) . .
C00R C00O C00X 122.3(2) . .
C00T C00O C00R 111.4(2) . .
C00T C00O C00X 126.2(2) . .
C00M C00P C01K 122.0(2) . .
C01F C00P C00M 119.3(2) . .
C01F C00P C01K 118.7(2) . .
N00I N00Q C019 112.6(3) . .
C00K C00R C00O 114.3(2) . .
C00K C00R H00R 122.8 . .
C00O C00R H00R 122.8 . .
C00N C00S C011 121(2) . .
C00N C00S C0 124.7(12) . .
C00W C00S C00N 112.1(2) . .
C00W C00S C011 125.9(18) . .
C00W C00S C0 123.1(12) . .
C00O C00T S001 111.36(19) . .
C00O C00T C00W 129.7(2) . .
C00W C00T S001 118.77(18) . .
C00Y C00U C00Z 111.4(2) . .
C00Y C00U C018 125.8(2) . .
C00Z C00U C018 122.7(2) . .
C00H C00V S002 111.15(19) . .
C00H C00V C00Y 128.8(2) . .
C00Y C00V S002 119.82(19) . .
C00S C00W S003 111.18(19) . .
C00S C00W C00T 128.3(2) . .
C00T C00W S003 120.48(19) . .
C017 C00X C00O 121.0(2) . .
C017 C00X C01D 118.4(2) . .
C01D C00X C00O 120.5(2) . .
C00U C00Y S004 111.48(19) . .
C00U C00Y C00V 130.5(2) . .
C00V C00Y S004 117.84(19) . .
C00J C00Z C00U 114.5(2) . .
C00J C00Z H00Z 122.7 . .
C00U C00Z H00Z 122.7 . .
C00E C010 S007 115.56(18) . .
C013 C010 S007 120.6(2) . .
C013 C010 C00E 123.8(2) . .
C01J C011 C00S 122.1(11) . .
C01J C011 C01P 117.3(11) . .
C01P C011 C00S 120.2(11) . .
C00L C012 S002 110.81(19) . .
C00L C012 C014 128.5(2) . .
C014 C012 S002 120.6(2) . .
C00N C013 S003 110.66(19) . .
C00N C013 C010 128.2(2) . .
C010 C013 S003 121.1(2) . .
C00A C014 S008 115.02(18) . .
C012 C014 S008 121.6(2) . .
C012 C014 C00A 123.4(2) . .
C01A C015 H015 126.7 . .
C01A C015 C01Y 106.7(3) . .
C01Y C015 H015 126.7 . .
C00M C016 C02D 122.1(2) . .
C01B C016 C00M 118.5(3) . .
C01B C016 C02D 119.3(3) . .
O009 C017 C00X 115.6(2) . .
O009 C017 C01H 123.6(2) . .
C01H C017 C00X 120.8(3) . .
C01G C018 C00U 121.4(3) . .
C01G C018 C01M 118.1(3) . .
C01M C018 C00U 120.5(3) . .
C01B C019 N00Q 124.3(3) . .
C01F C019 N00Q 115.6(3) . .
C01F C019 C01B 120.1(2) . .
C00K C01A S005 120.97(19) . .
C00K C01A C015 127.5(2) . .
C015 C01A S005 111.57(19) . .
C016 C01B H01E 119.5 . .
C019 C01B C016 121.0(3) . .
C019 C01B H01E 119.5 . .
C00J C01C S006 120.8(2) . .
C00J C01C C01N 127.3(3) . .
C01N C01C S006 111.9(2) . .
O00C C01D C00X 116.0(2) . .
O00C C01D C01I 123.2(3) . .
C01I C01D C00X 120.8(3) . .
C022 C01E N00I 115.3(3) . .
C02E C01E N00I 125.4(3) . .
C02E C01E C022 119.3(3) . .
C00P C01F H01F 119.6 . .
C019 C01F C00P 120.8(3) . .
C019 C01F H01F 119.6 . .
O00B C01G C018 115.6(2) . .
O00B C01G C01T 123.4(3) . .
C018 C01G C01T 121.0(3) . .
C017 C01H H01H 120.3 . .
C01Q C01H C017 119.4(3) . .
C01Q C01H H01H 120.3 . .
C01D C01I H01I 120.4 . .
C01Q C01I C01D 119.2(3) . .
C01Q C01I H01I 120.4 . .
C011 C01J C026 117.4(11) . .
C02O C01J C011 122.0(12) . .
C02O C01J C026 120.4(13) . .
C00P C01K H01G 109.5 . .
C00P C01K H01J 109.5 . .
C00P C01K H01K 109.5 . .
H01G C01K H01J 109.5 . .
H01G C01K H01K 109.5 . .
H01J C01K H01K 109.5 . .
S005 C01L H01L 123.2 . .
C01Y C01L S005 113.6(2) . .
C01Y C01L H01L 123.2 . .
O00F C01M C018 115.7(3) . .
O00F C01M C023 123.2(3) . .
C023 C01M C018 121.0(3) . .
C01C C01N H01N 126.8 . .
C01C C01N C02L 106.3(3) . .
C02L C01N H01N 126.8 . .
O00D C01O C01X 117.9(3) . .
O00D C01O C02P 122.7(3) . .
C01X C01O C02P 119.4(3) . .
C011 C01P C02N 122.2(14) . .
C029 C01P C011 120.8(12) . .
C029 C01P C02N 116.9(13) . .
C01H C01Q C01I 121.5(3) . .
C01H C01Q H01Q 119.3 . .
C01I C01Q H01Q 119.3 . .
H01A C01R H01B 107.8 . .
C01V C01R H01A 109.0 . .
C01V C01R H01B 109.0 . .
C01V C01R C021 113.0(3) . .
C021 C01R H01A 109.0 . .
C021 C01R H01B 109.0 . .
N02K N01S C02H 114.6(12) . .
C01G C01T H01T 120.3 . .
C01Z C01T C01G 119.3(3) . .
C01Z C01T H01T 120.3 . .
O00D C01U H01M 109.5 . .
O00D C01U H01O 109.5 . .
O00D C01U C02B 110.9(3) . .
H01M C01U H01O 108.0 . .
C02B C01U H01M 109.5 . .
C02B C01U H01O 109.5 . .
O009 C01V C01R 107.7(2) . .
O009 C01V H01C 110.2 . .
O009 C01V H01D 110.2 . .
C01R C01V H01C 110.2 . .
C01R C01V H01D 110.2 . .
H01C C01V H01D 108.5 . .
S007 C01W H01W 122.5 . .
C028 C01W S007 115.1(2) . .
C028 C01W H01W 122.5 . .
C01O C01X H01X 119.7 . .
C01O C01X C022 120.5(3) . .
C022 C01X H01X 119.7 . .
C015 C01Y H01Y 122.4 . .
C01L C01Y C015 115.2(3) . .
C01L C01Y H01Y 122.4 . .
C01T C01Z H01Z 119.1 . .
C01T C01Z C023 121.7(3) . .
C023 C01Z H01Z 119.1 . .
C024 C020 H020 122.6 . .
C024 C020 C027 114.8(16) . .
C027 C020 H020 122.6 . .
C01R C021 H02A 109.3 . .
C01R C021 H02B 109.3 . .
C01R C021 C02I 111.6(3) . .
H02A C021 H02B 108.0 . .
C02I C021 H02A 109.3 . .
C02I C021 H02B 109.3 . .
C01E C022 C01X 120.3(3) . .
C01E C022 H022 119.8 . .
C01X C022 H022 119.8 . .
C01M C023 H023 120.6 . .
C01Z C023 C01M 118.8(3) . .
C01Z C023 H023 120.6 . .
O00G C024 C020 121.6(16) . .
O00G C024 C02X 109.1(17) . .
C02X C024 C020 119.0(18) . .
S006 C025 H025 123.4 . .
C02L C025 S006 113.2(3) . .
C02L C025 H025 123.4 . .
C01J C026 H02C 109.5 . .
C01J C026 H02D 109.5 . .
C01J C026 H02E 109.5 . .
H02C C026 H02D 109.5 . .
H02C C026 H02E 109.5 . .
H02D C026 H02E 109.5 . .
C020 C027 H027 119.6 . .
C02H C027 C020 120.9(14) . .
C02H C027 H027 119.6 . .
C00E C028 H028 121.3 . .
C01W C028 C00E 117.5(3) . .
C01W C028 H028 121.3 . .
C01P C029 H029 120.0 . .
C02G C029 C01P 120.1(12) . .
C02G C029 H029 120.0 . .
H02F C02A H02G 107.7 . .
C02Q C02A H02F 108.8 . .
C02Q C02A H02G 108.8 . .
C02Q C02A C02V 113.8(3) . .
C02V C02A H02F 108.8 . .
C02V C02A H02G 108.8 . .
C01U C02B H02 108.8 . .
C01U C02B H 108.8 . .
H02 C02B H 107.6 . .
C02T C02B C01U 114.0(3) . .
C02T C02B H02 108.8 . .
C02T C02B H 108.8 . .
H2 C02C HA 108.3 . .
C02F C02C H2 110.0 . .
C02F C02C HA 110.0 . .
C02F C02C C032 108.7(3) . .
C032 C02C H2 110.0 . .
C032 C02C HA 110.0 . .
C016 C02D H3 109.5 . .
C016 C02D HB 109.5 . .
C016 C02D HC 109.5 . .
H3 C02D HB 109.5 . .
H3 C02D HC 109.5 . .
HB C02D HC 109.5 . .
C01E C02E H6 119.7 . .
C01E C02E C02P 120.6(3) . .
C02P C02E H6 119.7 . .
O00B C02F C02C 110.3(3) . .
O00B C02F H7 109.6 . .
O00B C02F HD 109.6 . .
C02C C02F H7 109.6 . .
C02C C02F HD 109.6 . .
H7 C02F HD 108.1 . .
C029 C02G N02K 114.9(12) . .
C02O C02G C029 120.4(9) . .
C02O C02G N02K 124.6(13) . .
C027 C02H N01S 122.2(14) . .
C027 C02H C02Y 118.7(12) . .
C02Y C02H N01S 119.0(15) . .
C021 C02I H02H 107.7 . .
C021 C02I H02I 107.7 . .
H02H C02I H02I 107.1 . .
C02U C02I C021 118.3(3) . .
C02U C02I H02H 107.7 . .
C02U C02I H02I 107.7 . .
S008 C02J H8 122.3 . .
C02M C02J S008 115.5(3) . .
C02M C02J H8 122.3 . .
N01S N02K C02G 114.6(13) . .
C01N C02L H9 122.3 . .
C025 C02L C01N 115.5(3) . .
C025 C02L H9 122.3 . .
C00A C02M H10 121.1 . .
C02J C02M C00A 117.8(3) . .
C02J C02M H10 121.1 . .
C01P C02N H02J 109.5 . .
C01P C02N H02K 109.5 . .
C01P C02N H02L 109.5 . .
H02J C02N H02K 109.5 . .
H02J C02N H02L 109.5 . .
H02K C02N H02L 109.5 . .
C01J C02O H02O 120.4 . .
C02G C02O C01J 119.3(10) . .
C02G C02O H02O 120.4 . .
C01O C02P C02E 119.6(3) . .
C01O C02P H11 120.2 . .
C02E C02P H11 120.2 . .
C02A C02Q H02M 108.5 . .
C02A C02Q H02N 108.5 . .
H02M C02Q H02N 107.5 . .
C02Z C02Q C02A 115.1(4) . .
C02Z C02Q H02M 108.5 . .
C02Z C02Q H02N 108.5 . .
C02U C02R H02R 116.9 . .
C02U C02R C02V 126.1(4) . .
C02V C02R H02R 116.9 . .
O00C C02S H02P 109.5 . .
O00C C02S H02Q 109.5 . .
O00C C02S H02S 109.5 . .
H02P C02S H02Q 109.5 . .
H02P C02S H02S 109.5 . .
H02Q C02S H02S 109.5 . .
C02B C02T H12 108.6 . .
C02B C02T HE 108.6 . .
C02B C02T C031 114.6(3) . .
H12 C02T HE 107.6 . .
C031 C02T H12 108.6 . .
C031 C02T HE 108.6 . .
C02I C02U H02U 116.3 . .
C02R C02U C02I 127.5(4) . .
C02R C02U H02U 116.3 . .
C02A C02V H02T 109.3 . .
C02A C02V H02V 109.3 . .
C02R C02V C02A 111.5(3) . .
C02R C02V H02T 109.3 . .
C02R C02V H02V 109.3 . .
H02T C02V H02V 108.0 . .
C030 C02W H13 117.3 . .
C030 C02W C031 125.5(4) . .
C031 C02W H13 117.3 . .
C024 C02X H02X 121.6 . .
C02Y C02X C024 116.8(15) . .
C02Y C02X H02X 121.6 . .
C02H C02Y H02Y 119.3 . .
C02X C02Y C02H 121.4(16) . .
C02X C02Y H02Y 119.3 . .
O00G C02Z C02Q 113.7(3) . .
O00G C02Z H02W 108.8 . .
O00G C02Z H02Z 108.8 . .
C02Q C02Z H02W 108.8 . .
C02Q C02Z H02Z 108.8 . .
H02W C02Z H02Z 107.7 . .
C02W C030 H030 116.2 . .
C02W C030 C034 127.7(4) . .
C034 C030 H030 116.2 . .
C02T C031 H03A 109.0 . .
C02T C031 H03B 109.0 . .
C02W C031 C02T 112.9(3) . .
C02W C031 H03A 109.0 . .
C02W C031 H03B 109.0 . .
H03A C031 H03B 107.8 . .
C02C C032 H03C 108.1 . .
C02C C032 H03D 108.1 . .
H03C C032 H03D 107.3 . .
C034 C032 C02C 116.6(4) . .
C034 C032 H03C 108.1 . .
C034 C032 H03D 108.1 . .
O00F C033 H03E 109.5 . .
O00F C033 H03F 109.5 . .
O00F C033 H03G 109.5 . .
H03E C033 H03F 109.5 . .
H03E C033 H03G 109.5 . .
H03F C033 H03G 109.5 . .
C030 C034 H03H 108.6 . .
C030 C034 H03I 108.6 . .
C032 C034 C030 114.8(4) . .
C032 C034 H03H 108.6 . .
C032 C034 H03I 108.6 . .
H03H C034 H03I 107.6 . .
C0AA C0 C00S 120.3(8) . .
C0AA C0 C1AA 121.3(8) . .
C1AA C0 C00S 117.7(7) . .
C0 C0AA C3 121.5(7) . .
C5AA C0AA C0 118.9(8) . .
C5AA C0AA C3 119.5(6) . .
C0 C1AA C4AA 122.3(8) . .
C5 C1AA C0 118.7(9) . .
C5 C1AA C4AA 119.0(9) . .
N02L N01T C3AA 114.2(8) . .
C2 C1 H1 121.5 . .
C4 C1 H1 121.5 . .
C4 C1 C2 117.0(11) . .
O00G C2 C1 120.8(10) . .
C6AA C2 O00G 117.3(9) . .
C6AA C2 C1 119.0(8) . .
C0AA C3 H3A 109.5 . .
C0AA C3 H3B 109.5 . .
C0AA C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4 118.4 . .
C3AA C4 C1 123.2(10) . .
C3AA C4 H4 118.4 . .
C1AA C5 H5 120.0 . .
C2AA C5 C1AA 120.0(7) . .
C2AA C5 H5 120.0 . .
C5 C2AA N02L 124.8(7) . .
C5 C2AA C5AA 120.9(6) . .
C5AA C2AA N02L 114.2(7) . .
C4 C3AA N01T 115.5(10) . .
C4 C3AA C7AA 119.0(7) . .
C7AA C3AA N01T 125.4(8) . .
N01T N02L C2AA 112.5(7) . .
C1AA C4AA H4AA 109.5 . .
C1AA C4AA H4AB 109.5 . .
C1AA C4AA H4AC 109.5 . .
H4AA C4AA H4AB 109.5 . .
H4AA C4AA H4AC 109.5 . .
H4AB C4AA H4AC 109.5 . .
C0AA C5AA C2AA 119.9(6) . .
C0AA C5AA H5AA 120.1 . .
C2AA C5AA H5AA 120.1 . .
C2 C6AA H6AA 118.8 . .
C7AA C6AA C2 122.4(10) . .
C7AA C6AA H6AA 118.8 . .
C3AA C7AA H7AA 120.8 . .
C6AA C7AA C3AA 118.3(8) . .
C6AA C7AA H7AA 120.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S001 C00K 1.722(2) .
S001 C00T 1.735(2) .
S002 C00V 1.732(2) .
S002 C012 1.721(3) .
S003 C00W 1.732(3) .
S003 C013 1.725(3) .
S004 C00J 1.721(3) .
S004 C00Y 1.735(3) .
S005 C01A 1.709(3) .
S005 C01L 1.676(3) .
S006 C01C 1.717(3) .
S006 C025 1.674(4) .
S007 C010 1.697(3) .
S007 C01W 1.662(3) .
S008 C014 1.676(3) .
S008 C02J 1.645(4) .
O009 C017 1.360(3) .
O009 C01V 1.432(3) .
C00A H00A 0.9300 .
C00A C014 1.593(3) .
C00A C02M 1.536(4) .
O00B C01G 1.372(4) .
O00B C02F 1.427(4) .
O00C C01D 1.359(3) .
O00C C02S 1.420(4) .
O00D C01O 1.367(3) .
O00D C01U 1.435(4) .
C00E H00E 0.9300 .
C00E C010 1.548(3) .
C00E C028 1.532(4) .
O00F C01M 1.356(4) .
O00F C033 1.424(5) .
O00G C024 1.377(12) .
O00G C02Z 1.444(5) .
O00G C2 1.396(8) .
C00H C00L 1.421(3) .
C00H C00M 1.495(3) .
C00H C00V 1.362(4) .
N00I N00Q 1.241(4) .
N00I C01E 1.443(4) .
C00J C00Z 1.360(4) .
C00J C01C 1.444(4) .
C00K C00R 1.361(4) .
C00K C01A 1.447(4) .
C00L H00L 0.9300 .
C00L C012 1.366(4) .
C00M C00P 1.409(4) .
C00M C016 1.405(4) .
C00N H00N 0.9300 .
C00N C00S 1.422(3) .
C00N C013 1.360(4) .
C00O C00R 1.429(3) .
C00O C00T 1.373(3) .
C00O C00X 1.486(3) .
C00P C01F 1.389(4) .
C00P C01K 1.502(4) .
N00Q C019 1.431(4) .
C00R H00R 0.9300 .
C00S C00W 1.367(4) .
C00S C011 1.515(11) .
C00S C0 1.489(8) .
C00T C00W 1.459(3) .
C00U C00Y 1.363(4) .
C00U C00Z 1.429(4) .
C00U C018 1.492(4) .
C00V C00Y 1.457(4) .
C00X C017 1.400(4) .
C00X C01D 1.404(4) .
C00Z H00Z 0.9300 .
C010 C013 1.451(3) .
C011 C01J 1.400(14) .
C011 C01P 1.408(13) .
C012 C014 1.448(3) .
C015 H015 0.9300 .
C015 C01A 1.451(4) .
C015 C01Y 1.464(4) .
C016 C01B 1.396(4) .
C016 C02D 1.504(4) .
C017 C01H 1.397(4) .
C018 C01G 1.391(4) .
C018 C01M 1.407(4) .
C019 C01B 1.389(4) .
C019 C01F 1.376(4) .
C01B H01E 0.9300 .
C01C C01N 1.454(4) .
C01D C01I 1.394(4) .
C01E C022 1.373(5) .
C01E C02E 1.371(5) .
C01F H01F 0.9300 .
C01G C01T 1.401(4) .
C01H H01H 0.9300 .
C01H C01Q 1.376(5) .
C01I H01I 0.9300 .
C01I C01Q 1.384(5) .
C01J C026 1.547(14) .
C01J C02O 1.396(14) .
C01K H01G 0.9600 .
C01K H01J 0.9600 .
C01K H01K 0.9600 .
C01L H01L 0.9300 .
C01L C01Y 1.313(5) .
C01M C023 1.396(4) .
C01N H01N 0.9300 .
C01N C02L 1.469(5) .
C01O C01X 1.370(5) .
C01O C02P 1.381(5) .
C01P C029 1.392(13) .
C01P C02N 1.500(14) .
C01Q H01Q 0.9300 .
C01R H01A 0.9700 .
C01R H01B 0.9700 .
C01R C01V 1.497(4) .
C01R C021 1.520(4) .
N01S C02H 1.432(12) .
N01S N02K 1.250(12) .
C01T H01T 0.9300 .
C01T C01Z 1.369(5) .
C01U H01M 0.9700 .
C01U H01O 0.9700 .
C01U C02B 1.514(5) .
C01V H01C 0.9700 .
C01V H01D 0.9700 .
C01W H01W 0.9300 .
C01W C028 1.332(5) .
C01X H01X 0.9300 .
C01X C022 1.378(4) .
C01Y H01Y 0.9300 .
C01Z H01Z 0.9300 .
C01Z C023 1.382(5) .
C020 H020 0.9300 .
C020 C024 1.402(16) .
C020 C027 1.413(14) .
C021 H02A 0.9700 .
C021 H02B 0.9700 .
C021 C02I 1.522(5) .
C022 H022 0.9300 .
C023 H023 0.9300 .
C024 C02X 1.396(16) .
C025 H025 0.9300 .
C025 C02L 1.332(6) .
C026 H02C 0.9600 .
C026 H02D 0.9600 .
C026 H02E 0.9600 .
C027 H027 0.9300 .
C027 C02H 1.355(15) .
C028 H028 0.9300 .
C029 H029 0.9300 .
C029 C02G 1.391(12) .
C02A H02F 0.9700 .
C02A H02G 0.9700 .
C02A C02Q 1.511(5) .
C02A C02V 1.518(6) .
C02B H02 0.9700 .
C02B H 0.9700 .
C02B C02T 1.507(5) .
C02C H2 0.9700 .
C02C HA 0.9700 .
C02C C02F 1.475(5) .
C02C C032 1.527(5) .
C02D H3 0.9600 .
C02D HB 0.9600 .
C02D HC 0.9600 .
C02E H6 0.9300 .
C02E C02P 1.388(5) .
C02F H7 0.9700 .
C02F HD 0.9700 .
C02G N02K 1.424(12) .
C02G C02O 1.378(13) .
C02H C02Y 1.413(14) .
C02I H02H 0.9700 .
C02I H02I 0.9700 .
C02I C02U 1.495(5) .
C02J H8 0.9300 .
C02J C02M 1.330(6) .
C02L H9 0.9300 .
C02M H10 0.9300 .
C02N H02J 0.9600 .
C02N H02K 0.9600 .
C02N H02L 0.9600 .
C02O H02O 0.9300 .
C02P H11 0.9300 .
C02Q H02M 0.9700 .
C02Q H02N 0.9700 .
C02Q C02Z 1.492(6) .
C02R H02R 0.9300 .
C02R C02U 1.301(5) .
C02R C02V 1.517(5) .
C02S H02P 0.9600 .
C02S H02Q 0.9600 .
C02S H02S 0.9600 .
C02T H12 0.9700 .
C02T HE 0.9700 .
C02T C031 1.537(6) .
C02U H02U 0.9300 .
C02V H02T 0.9700 .
C02V H02V 0.9700 .
C02W H13 0.9300 .
C02W C030 1.310(6) .
C02W C031 1.480(5) .
C02X H02X 0.9300 .
C02X C02Y 1.344(15) .
C02Y H02Y 0.9300 .
C02Z H02W 0.9700 .
C02Z H02Z 0.9700 .
C030 H030 0.9300 .
C030 C034 1.513(6) .
C031 H03A 0.9700 .
C031 H03B 0.9700 .
C032 H03C 0.9700 .
C032 H03D 0.9700 .
C032 C034 1.440(6) .
C033 H03E 0.9600 .
C033 H03F 0.9600 .
C033 H03G 0.9600 .
C034 H03H 0.9700 .
C034 H03I 0.9700 .
C0 C0AA 1.394(9) .
C0 C1AA 1.409(10) .
C0AA C3 1.532(9) .
C0AA C5AA 1.386(9) .
C1AA C5 1.388(9) .
C1AA C4AA 1.505(10) .
N01T C3AA 1.432(9) .
N01T N02L 1.256(8) .
C1 H1 0.9300 .
C1 C2 1.403(11) .
C1 C4 1.398(10) .
C2 C6AA 1.391(10) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4 0.9300 .
C4 C3AA 1.362(11) .
C5 H5 0.9300 .
C5 C2AA 1.385(9) .
C2AA N02L 1.428(8) .
C2AA C5AA 1.397(9) .
C3AA C7AA 1.413(10) .
C4AA H4AA 0.9600 .
C4AA H4AB 0.9600 .
C4AA H4AC 0.9600 .
C5AA H5AA 0.9300 .
C6AA H6AA 0.9300 .
C6AA C7AA 1.366(10) .
C7AA H7AA 0.9300 .
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
S001 C00K C00R C00O -1.2(3) . . . .
S001 C00K C01A S005 -175.83(15) . . . .
S001 C00K C01A C015 4.7(4) . . . .
S001 C00T C00W S003 -56.9(3) . . . .
S001 C00T C00W C00S 119.5(3) . . . .
S002 C00V C00Y S004 57.2(3) . . . .
S002 C00V C00Y C00U -127.9(3) . . . .
S002 C012 C014 S008 -167.25(15) . . . .
S002 C012 C014 C00A 13.4(3) . . . .
S004 C00J C00Z C00U 0.5(3) . . . .
S004 C00J C01C S006 -178.36(15) . . . .
S004 C00J C01C C01N 3.2(4) . . . .
S005 C01L C01Y C015 0.6(4) . . . .
S006 C01C C01N C02L -4.4(4) . . . .
S006 C025 C02L C01N -1.2(5) . . . .
S007 C010 C013 S003 166.24(15) . . . .
S007 C010 C013 C00N -14.6(4) . . . .
S007 C01W C028 C00E -0.4(4) . . . .
S008 C02J C02M C00A 1.3(5) . . . .
O009 C017 C01H C01Q 179.7(3) . . . .
O00B C01G C01T C01Z 179.8(3) . . . .
O00C C01D C01I C01Q -178.7(3) . . . .
O00D C01O C01X C022 177.2(3) . . . .
O00D C01O C02P C02E -178.1(4) . . . .
O00D C01U C02B C02T -176.2(3) . . . .
C00E C010 C013 S003 -15.4(4) . . . .
C00E C010 C013 C00N 163.8(3) . . . .
O00F C01M C023 C01Z 179.2(3) . . . .
O00G C024 C02X C02Y -177(3) . . . .
O00G C2 C6AA C7AA 172.6(16) . . . .
C00H C00L C012 S002 1.4(3) . . . .
C00H C00L C012 C014 -179.2(2) . . . .
C00H C00M C00P C01F -179.3(2) . . . .
C00H C00M C00P C01K 0.5(4) . . . .
C00H C00M C016 C01B 178.2(2) . . . .
C00H C00M C016 C02D 0.6(4) . . . .
C00H C00V C00Y S004 -116.8(3) . . . .
C00H C00V C00Y C00U 58.2(4) . . . .
N00I N00Q C019 C01B 31.7(4) . . . .
N00I N00Q C019 C01F -150.9(3) . . . .
N00I C01E C022 C01X -174.4(3) . . . .
N00I C01E C02E C02P 173.5(4) . . . .
C00J S004 C00Y C00U -2.5(2) . . . .
C00J S004 C00Y C00V 173.4(2) . . . .
C00J C01C C01N C02L 174.2(3) . . . .
C00K S001 C00T C00O 1.7(2) . . . .
C00K S001 C00T C00W -174.6(2) . . . .
C00L C00H C00M C00P 70.8(3) . . . .
C00L C00H C00M C016 -106.5(3) . . . .
C00L C00H C00V S002 0.1(3) . . . .
C00L C00H C00V C00Y 174.4(3) . . . .
C00L C012 C014 S008 13.3(4) . . . .
C00L C012 C014 C00A -166.0(2) . . . .
C00M C00H C00L C012 177.9(2) . . . .
C00M C00H C00V S002 -178.8(2) . . . .
C00M C00H C00V C00Y -4.4(4) . . . .
C00M C00P C01F C019 2.0(4) . . . .
C00M C016 C01B C019 0.2(4) . . . .
C00N C00S C00W S003 -1.1(3) . . . .
C00N C00S C00W C00T -177.8(3) . . . .
C00N C00S C011 C01J -82(4) . . . .
C00N C00S C011 C01P 105(4) . . . .
C00N C00S C0 C0AA -62(3) . . . .
C00N C00S C0 C1AA 108(2) . . . .
C00O C00T C00W S003 127.7(3) . . . .
C00O C00T C00W C00S -56.0(4) . . . .
C00O C00X C017 O009 -4.1(4) . . . .
C00O C00X C017 C01H 176.3(3) . . . .
C00O C00X C01D O00C 2.9(4) . . . .
C00O C00X C01D C01I -176.0(3) . . . .
C00P C00M C016 C01B 0.9(4) . . . .
C00P C00M C016 C02D -176.6(3) . . . .
N00Q N00I C01E C022 -169.9(3) . . . .
N00Q N00I C01E C02E 11.9(5) . . . .
N00Q C019 C01B C016 176.9(3) . . . .
N00Q C019 C01F C00P -178.3(3) . . . .
C00R C00K C01A S005 3.2(4) . . . .
C00R C00K C01A C015 -176.3(3) . . . .
C00R C00O C00T S001 -2.6(3) . . . .
C00R C00O C00T C00W 173.1(3) . . . .
C00R C00O C00X C017 -53.7(4) . . . .
C00R C00O C00X C01D 122.0(3) . . . .
C00S C00N C013 S003 -1.5(3) . . . .
C00S C00N C013 C010 179.2(2) . . . .
C00S C011 C01J C026 10(5) . . . .
C00S C011 C01J C02O -175(3) . . . .
C00S C011 C01P C029 172(3) . . . .
C00S C011 C01P C02N -10(6) . . . .
C00S C0 C0AA C3 -5(3) . . . .
C00S C0 C0AA C5AA 177.3(16) . . . .
C00S C0 C1AA C5 -176.4(17) . . . .
C00S C0 C1AA C4AA 0(4) . . . .
C00T S001 C00K C00R -0.3(2) . . . .
C00T S001 C00K C01A 178.9(2) . . . .
C00T C00O C00R C00K 2.5(3) . . . .
C00T C00O C00X C017 130.5(3) . . . .
C00T C00O C00X C01D -53.8(4) . . . .
C00U C018 C01G O00B 3.4(4) . . . .
C00U C018 C01G C01T -177.3(3) . . . .
C00U C018 C01M O00F -2.2(4) . . . .
C00U C018 C01M C023 177.0(3) . . . .
C00V S002 C012 C00L -1.1(2) . . . .
C00V S002 C012 C014 179.4(2) . . . .
C00V C00H C00L C012 -1.0(3) . . . .
C00V C00H C00M C00P -110.4(3) . . . .
C00V C00H C00M C016 72.3(4) . . . .
C00W S003 C013 C00N 0.7(2) . . . .
C00W S003 C013 C010 -180.0(2) . . . .
C00W C00S C011 C01J 110(4) . . . .
C00W C00S C011 C01P -63(5) . . . .
C00W C00S C0 C0AA 115(2) . . . .
C00W C00S C0 C1AA -74(3) . . . .
C00X C00O C00R C00K -173.8(2) . . . .
C00X C00O C00T S001 173.5(2) . . . .
C00X C00O C00T C00W -10.7(5) . . . .
C00X C017 C01H C01Q -0.8(5) . . . .
C00X C01D C01I C01Q 0.1(5) . . . .
C00Y S004 C00J C00Z 1.1(2) . . . .
C00Y S004 C00J C01C -177.3(2) . . . .
C00Y C00U C00Z C00J -2.3(4) . . . .
C00Y C00U C018 C01G -128.2(3) . . . .
C00Y C00U C018 C01M 55.2(4) . . . .
C00Z C00J C01C S006 3.6(4) . . . .
C00Z C00J C01C C01N -174.9(3) . . . .
C00Z C00U C00Y S004 3.1(3) . . . .
C00Z C00U C00Y C00V -172.1(3) . . . .
C00Z C00U C018 C01G 54.6(4) . . . .
C00Z C00U C018 C01M -122.0(3) . . . .
C010 S007 C01W C028 0.4(3) . . . .
C010 C00E C028 C01W 0.1(4) . . . .
C011 C00S C00W S003 167.9(12) . . . .
C011 C00S C00W C00T -8.7(13) . . . .
C011 C01J C02O C02G 3(4) . . . .
C011 C01P C029 C02G 3(5) . . . .
C012 S002 C00V C00H 0.6(2) . . . .
C012 S002 C00V C00Y -174.3(2) . . . .
C013 S003 C00W C00S 0.3(2) . . . .
C013 S003 C00W C00T 177.2(2) . . . .
C013 C00N C00S C00W 1.7(3) . . . .
C013 C00N C00S C011 -167.9(9) . . . .
C013 C00N C00S C0 179.3(7) . . . .
C014 S008 C02J C02M -1.2(3) . . . .
C014 C00A C02M C02J -0.6(4) . . . .
C016 C00M C00P C01F -2.0(4) . . . .
C016 C00M C00P C01K 177.8(3) . . . .
C017 O009 C01V C01R -175.8(3) . . . .
C017 C00X C01D O00C 178.7(2) . . . .
C017 C00X C01D C01I -0.2(4) . . . .
C017 C01H C01Q C01I 0.7(5) . . . .
C018 C00U C00Y S004 -174.4(2) . . . .
C018 C00U C00Y C00V 10.4(5) . . . .
C018 C00U C00Z C00J 175.3(2) . . . .
C018 C01G C01T C01Z 0.5(5) . . . .
C018 C01M C023 C01Z 0.1(5) . . . .
C01A S005 C01L C01Y 1.8(3) . . . .
C01A C00K C00R C00O 179.8(3) . . . .
C01A C015 C01Y C01L -3.1(4) . . . .
C01B C019 C01F C00P -0.8(4) . . . .
C01C S006 C025 C02L -1.3(3) . . . .
C01C C00J C00Z C00U 178.7(3) . . . .
C01C C01N C02L C025 3.6(5) . . . .
C01D C00X C017 O009 -179.9(2) . . . .
C01D C00X C017 C01H 0.6(4) . . . .
C01D C01I C01Q C01H -0.3(5) . . . .
C01E N00I N00Q C019 -175.4(2) . . . .
C01E C02E C02P C01O 0.6(7) . . . .
C01F C019 C01B C016 -0.3(4) . . . .
C01G O00B C02F C02C 179.9(3) . . . .
C01G C018 C01M O00F -178.9(3) . . . .
C01G C018 C01M C023 0.4(4) . . . .
C01G C01T C01Z C023 -0.1(5) . . . .
C01J C011 C01P C029 -1(6) . . . .
C01J C011 C01P C02N 176(3) . . . .
C01K C00P C01F C019 -177.9(3) . . . .
C01L S005 C01A C00K 176.9(2) . . . .
C01L S005 C01A C015 -3.6(2) . . . .
C01M C018 C01G O00B 180.0(3) . . . .
C01M C018 C01G C01T -0.7(4) . . . .
C01O O00D C01U C02B 71.2(4) . . . .
C01O C01X C022 C01E 1.0(6) . . . .
C01P C011 C01J C026 -177(3) . . . .
C01P C011 C01J C02O -2(6) . . . .
C01P C029 C02G N02K -179(2) . . . .
C01P C029 C02G C02O -2(3) . . . .
C01R C021 C02I C02U 178.1(3) . . . .
N01S C02H C02Y C02X -176(3) . . . .
C01T C01Z C023 C01M -0.2(5) . . . .
C01U O00D C01O C01X -134.1(3) . . . .
C01U O00D C01O C02P 48.2(5) . . . .
C01U C02B C02T C031 74.7(4) . . . .
C01V O009 C017 C00X 177.7(2) . . . .
C01V O009 C017 C01H -2.8(4) . . . .
C01V C01R C021 C02I -174.6(3) . . . .
C01W S007 C010 C00E -0.4(2) . . . .
C01W S007 C010 C013 178.2(2) . . . .
C01X C01O C02P C02E 4.2(7) . . . .
C01Y C015 C01A S005 4.2(3) . . . .
C01Y C015 C01A C00K -176.3(3) . . . .
C020 C024 C02X C02Y -31(5) . . . .
C020 C027 C02H N01S 179(3) . . . .
C020 C027 C02H C02Y -5(5) . . . .
C021 C01R C01V O009 177.8(3) . . . .
C021 C02I C02U C02R 5.7(7) . . . .
C022 C01E C02E C02P -4.6(6) . . . .
C024 O00G C02Z C02Q 55.0(14) . . . .
C024 C020 C027 C02H -15(5) . . . .
C024 C02X C02Y C02H 10(5) . . . .
C025 S006 C01C C00J -175.2(2) . . . .
C025 S006 C01C C01N 3.4(3) . . . .
C026 C01J C02O C02G 177.7(16) . . . .
C027 C020 C024 O00G 175(3) . . . .
C027 C020 C024 C02X 34(5) . . . .
C027 C02H C02Y C02X 8(4) . . . .
C028 C00E C010 S007 0.2(3) . . . .
C028 C00E C010 C013 -178.2(3) . . . .
C029 C02G N02K N01S 178.9(12) . . . .
C029 C02G C02O C01J -1(2) . . . .
C02A C02Q C02Z O00G 55.3(4) . . . .
C02B C02T C031 C02W 60.2(5) . . . .
C02C C032 C034 C030 175.2(5) . . . .
C02D C016 C01B C019 177.9(3) . . . .
C02E C01E C022 C01X 3.8(6) . . . .
C02F O00B C01G C018 -179.4(3) . . . .
C02F O00B C01G C01T 1.3(4) . . . .
C02F C02C C032 C034 -170.4(5) . . . .
C02H N01S N02K C02G -177.0(12) . . . .
C02J S008 C014 C00A 0.8(2) . . . .
C02J S008 C014 C012 -178.7(2) . . . .
N02K N01S C02H C027 -4(3) . . . .
N02K N01S C02H C02Y 179.8(18) . . . .
N02K C02G C02O C01J 176.1(17) . . . .
C02M C00A C014 S008 -0.2(3) . . . .
C02M C00A C014 C012 179.2(3) . . . .
C02N C01P C029 C02G -175(2) . . . .
C02O C02G N02K N01S 1.4(18) . . . .
C02P C01O C01X C022 -5.0(6) . . . .
C02Q C02A C02V C02R 68.6(4) . . . .
C02S O00C C01D C00X 169.9(3) . . . .
C02S O00C C01D C01I -11.2(5) . . . .
C02U C02R C02V C02A -110.8(5) . . . .
C02V C02A C02Q C02Z -165.2(3) . . . .
C02V C02R C02U C02I 177.6(4) . . . .
C02W C030 C034 C032 154.7(6) . . . .
C02Z O00G C024 C020 45(4) . . . .
C02Z O00G C024 C02X -171(2) . . . .
C02Z O00G C2 C1 10(2) . . . .
C02Z O00G C2 C6AA -150.9(13) . . . .
C030 C02W C031 C02T -115.4(5) . . . .
C031 C02W C030 C034 174.7(5) . . . .
C032 C02C C02F O00B -178.0(3) . . . .
C033 O00F C01M C018 -174.3(4) . . . .
C033 O00F C01M C023 6.5(5) . . . .
C0 C00S C00W S003 -178.7(6) . . . .
C0 C00S C00W C00T 4.6(7) . . . .
C0 C0AA C5AA C2AA -4(2) . . . .
C0 C1AA C5 C2AA 1(3) . . . .
C0AA C0 C1AA C5 -6(4) . . . .
C0AA C0 C1AA C4AA 171(2) . . . .
C1AA C0 C0AA C3 -175(2) . . . .
C1AA C0 C0AA C5AA 7(3) . . . .
C1AA C5 C2AA N02L -175.8(12) . . . .
C1AA C5 C2AA C5AA 1.9(16) . . . .
N01T C3AA C7AA C6AA -173.8(14) . . . .
C1 C2 C6AA C7AA 12(3) . . . .
C1 C4 C3AA N01T 174.0(14) . . . .
C1 C4 C3AA C7AA -3(2) . . . .
C2 O00G C02Z C02Q 70.2(10) . . . .
C2 C1 C4 C3AA 7(3) . . . .
C2 C6AA C7AA C3AA -7(3) . . . .
C3 C0AA C5AA C2AA 178.4(9) . . . .
C4 C1 C2 O00G -171.3(15) . . . .
C4 C1 C2 C6AA -11(3) . . . .
C4 C3AA C7AA C6AA 3(2) . . . .
C5 C2AA N02L N01T -3.2(9) . . . .
C5 C2AA C5AA C0AA -0.8(14) . . . .
C3AA N01T N02L C2AA 177.6(7) . . . .
N02L N01T C3AA C4 -179.0(12) . . . .
N02L N01T C3AA C7AA -2.4(15) . . . .
N02L C2AA C5AA C0AA 177.2(8) . . . .
C4AA C1AA C5 C2AA -175.4(13) . . . .
C5AA C2AA N02L N01T 179.0(7) . . . .
