#------------------------------------------------------------------------------
#$Date: 2024-09-06 01:49:10 +0200 (Fri 06 de Sep de 2024) $
#$Revision: 294474 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/21/1572138.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_1572138
loop_
_publ_author_name
'Zhong, Rui'
'Wang, Mengyu'
'Wang, Xingdong'
'Wang, Shumeng'
'Shao, Shiyang'
'Wang, Lixiang'
_publ_section_title
;
 10-Dibenzothiophenyl-9,9-diphenylacridane-based multiple resonance
 emitters for high-efficiency narrowband green OLEDs with CIE y
 > 0.7 at high doping concentrations.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              13290
_journal_page_last               13298
_journal_paper_doi               10.1039/d4sc03705g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C57 H45 B N2 S, 0.5(C6 H14)'
_chemical_formula_sum            'C60 H52 B N2 S'
_chemical_formula_weight         843.90
_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             2024-03-31
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-04-22 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                101.306(14)
_cell_angle_beta                 101.726(15)
_cell_angle_gamma                97.471(14)
_cell_formula_units_Z            2
_cell_length_a                   11.287(6)
_cell_length_b                   12.693(6)
_cell_length_c                   18.454(10)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.23
_cell_volume                     2498(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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      300.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1410
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            139869
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.392
_diffrn_reflns_theta_min         1.956
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5638
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         14837
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.0976
_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)+(0.1369P)²+1.0771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2474
_refine_ls_wR_factor_ref         0.3020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7630
_reflns_number_total             14837
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03705g2.cif
_cod_data_source_block           mo_20230426001_0m
_cod_depositor_comments          'Adding full bibliography for 1572138.cif.'
_cod_original_cell_volume        2499(2)
_cod_database_code               1572138
_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   0.990
_shelx_estimated_absorpt_t_min   0.979
_olex2_refinement_description
;
1. Restrained distances
 C6-C5
 1.51 with sigma of 0.01
 C5-C4
 1.51 with sigma of 0.01
 C4-C1
 1.51 with sigma of 0.01
 C1-C2
 1.51 with sigma of 0.01
 C2-C3
 1.51 with sigma of 0.01
 H00N-H018
 2 with sigma of 0.001
 C2-C4
 2.5 with sigma of 0.04
 C3-C1
 2.5 with sigma of 0.04
 C1-C5
 2.5 with sigma of 0.04
 C4-C6
 2.5 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma
for terminal atoms of 0.01
3. Others
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C4(0.5)
 H4A(0.5) H4B(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B)
4.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00C(H00C), C00I(H00I), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C011(H011), C012(H012), C013(H013), C014(H014), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01C(H01C), C01D(H01D), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J)
4.c Idealised Me refined as rotating group:
 C01K(H01B,H01E,H01F), C01L(H01K,H01L,H01M), C01M(H01N,H01O,H01P), C01N(H01Q,
 H01R,H01S), C01O(H01T,H01U,H01V), C01P(H01W,H01X,H01Y), C3(H3A,H3B,H3C),
 C6(H6A,H6B,H6C)
;
_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 0.72383(7) 0.56318(7) 0.07506(5) 0.0552(2) Uani 1 1 d . . . . .
N002 N 0.3658(2) 0.26348(17) 0.16879(13) 0.0394(5) Uani 1 1 d . . . . .
N003 N 0.3621(2) 0.50454(18) 0.40625(13) 0.0427(5) Uani 1 1 d . . . . .
C004 C 0.1956(2) 0.2327(2) 0.22648(16) 0.0415(6) Uani 1 1 d . . . . .
C005 C 0.3098(2) 0.2948(2) 0.22844(16) 0.0385(6) Uani 1 1 d . . . . .
C006 C 0.0786(2) 0.2194(2) 0.09484(17) 0.0414(6) Uani 1 1 d . . . . .
C007 C 0.1275(2) 0.1520(2) 0.15196(16) 0.0403(6) Uani 1 1 d . . . . .
C008 C 0.2238(3) 0.0906(2) 0.12476(17) 0.0417(6) Uani 1 1 d . . . . .
C009 C 0.6056(3) 0.5027(2) 0.18431(18) 0.0452(7) Uani 1 1 d . . . . .
H009 H 0.648503 0.566204 0.219071 0.054 Uiso 1 1 calc R U . . .
C00A C 0.4746(3) 0.3161(2) 0.07760(17) 0.0431(6) Uani 1 1 d . . . . .
H00A H 0.429245 0.254837 0.041573 0.052 Uiso 1 1 calc R U . . .
C00B C 0.5210(2) 0.4306(2) 0.20666(17) 0.0416(6) Uani 1 1 d . . . . .
C00C C 0.0944(3) 0.1998(2) 0.02169(17) 0.0465(7) Uani 1 1 d . . . . .
H00C H 0.139467 0.146801 0.006322 0.056 Uiso 1 1 calc R U . . .
C00D C 0.3669(2) 0.3864(2) 0.28781(16) 0.0391(6) Uani 1 1 d . . . . .
C00E C 0.3080(3) 0.4113(2) 0.34850(16) 0.0417(6) Uani 1 1 d . . . . .
C00F C 0.4562(2) 0.3363(2) 0.15127(16) 0.0389(6) Uani 1 1 d . . . . .
C00G C 0.4755(3) 0.5655(2) 0.40849(16) 0.0415(6) Uani 1 1 d . . . . .
C00H C 0.5601(3) 0.3871(2) 0.05792(17) 0.0429(6) Uani 1 1 d . . . . .
C00I C 0.1463(3) 0.2580(2) 0.28845(18) 0.0494(7) Uani 1 1 d . . . . .
H00I H 0.072329 0.216641 0.289132 0.059 Uiso 1 1 calc R U . . .
C00J C 0.3403(3) 0.1496(2) 0.13254(16) 0.0400(6) Uani 1 1 d . . . . .
C00K C 0.0209(3) 0.0728(2) 0.16360(17) 0.0442(7) Uani 1 1 d . . . . .
C00L C 0.5450(3) 0.5483(2) 0.35429(17) 0.0436(6) Uani 1 1 d . . . . .
C00M C 0.6257(3) 0.4810(2) 0.11227(18) 0.0446(7) Uani 1 1 d . . . . .
C00N C 0.2022(3) 0.3414(2) 0.34868(17) 0.0531(8) Uani 1 1 d . . . . .
H00N H 0.169188 0.352292 0.391234 0.064 Uiso 1 1 calc DR U . . .
C00O C 0.4315(3) 0.0968(2) 0.10886(18) 0.0467(7) Uani 1 1 d . . . . .
H00O H 0.509677 0.136204 0.114920 0.056 Uiso 1 1 calc R U . . .
C00P C 0.5092(3) 0.6509(2) 0.47323(17) 0.0453(7) Uani 1 1 d . . . . .
C00Q C 0.4061(3) -0.0135(2) 0.0765(2) 0.0554(8) Uani 1 1 d . . . . .
H00Q H 0.466896 -0.048378 0.060548 0.066 Uiso 1 1 calc R U . . .
C00R C 0.2003(3) -0.0211(2) 0.09236(19) 0.0498(7) Uani 1 1 d . . . . .
H00R H 0.122886 -0.061381 0.087287 0.060 Uiso 1 1 calc R U . . .
C00S C -0.0986(3) 0.0581(3) 0.1213(2) 0.0550(8) Uani 1 1 d . . . . .
H00S H -0.117334 0.098907 0.085119 0.066 Uiso 1 1 calc R U . . .
C00T C 0.4106(3) 0.6454(2) 0.51219(17) 0.0453(7) Uani 1 1 d . . . . .
C00U C 0.6778(3) 0.4730(3) -0.01364(19) 0.0511(7) Uani 1 1 d . . . . .
C00V C 0.6562(3) 0.6232(2) 0.37132(18) 0.0504(7) Uani 1 1 d . . . . .
H00V H 0.708015 0.613606 0.338217 0.060 Uiso 1 1 calc R U . . .
C00W C 0.0451(3) 0.0100(3) 0.2173(2) 0.0586(8) Uani 1 1 d . . . . .
H00W H 0.124480 0.018221 0.246821 0.070 Uiso 1 1 calc R U . . .
C00X C 0.0435(3) 0.2586(3) -0.0299(2) 0.0563(8) Uani 1 1 d . . . . .
H00X H 0.056114 0.245423 -0.078906 0.068 Uiso 1 1 calc R U . . .
C00Y C 0.2893(3) -0.0726(2) 0.0678(2) 0.0577(9) Uani 1 1 d . . . . .
H00Y H 0.271663 -0.146907 0.045373 0.069 Uiso 1 1 calc R U . . .
C00Z C 0.5909(3) 0.3820(2) -0.01478(18) 0.0474(7) Uani 1 1 d . . . . .
C010 C 0.3193(3) 0.5549(2) 0.46948(17) 0.0458(7) Uani 1 1 d . . . . .
C011 C 0.6186(3) 0.7240(2) 0.48589(18) 0.0516(8) Uani 1 1 d . . . . .
H011 H 0.641462 0.781606 0.528622 0.062 Uiso 1 1 calc R U . . .
C012 C 0.3917(3) 0.7125(3) 0.57610(17) 0.0501(7) Uani 1 1 d . . . . .
H012 H 0.453245 0.770704 0.604008 0.060 Uiso 1 1 calc R U . . .
C013 C 0.7182(3) 0.4849(3) -0.0783(2) 0.0600(9) Uani 1 1 d . . . . .
H013 H 0.774815 0.545742 -0.077261 0.072 Uiso 1 1 calc R U . . .
C014 C 0.5458(3) 0.3025(3) -0.08217(19) 0.0569(8) Uani 1 1 d . . . . .
H014 H 0.488111 0.242006 -0.084131 0.068 Uiso 1 1 calc R U . . .
C015 C 0.2833(3) 0.6948(3) 0.59920(18) 0.0518(8) Uani 1 1 d . . . . .
C016 C 0.6936(3) 0.7113(2) 0.43495(18) 0.0515(8) Uani 1 1 d . . . . .
C017 C 0.0130(3) 0.3007(3) 0.1164(2) 0.0571(8) Uani 1 1 d . . . . .
H017 H 0.003934 0.317519 0.166079 0.069 Uiso 1 1 calc R U . . .
C018 C 0.2098(3) 0.5389(2) 0.49279(18) 0.0585(9) Uani 1 1 d . . . . .
H018 H 0.146933 0.481805 0.464941 0.070 Uiso 1 1 calc DR U . . .
C019 C 0.6730(4) 0.4052(3) -0.1435(2) 0.0686(10) Uani 1 1 d . . . . .
H019 H 0.699789 0.411736 -0.187128 0.082 Uiso 1 1 calc R U . . .
C01A C 0.1943(3) 0.6053(3) 0.5554(2) 0.0599(9) Uani 1 1 d . . . . .
H01A H 0.120951 0.591216 0.570194 0.072 Uiso 1 1 calc R U . . .
B01B B 0.4863(3) 0.4558(2) 0.28374(19) 0.0394(7) Uani 1 1 d . . . . .
C01C C -0.1912(3) -0.0169(3) 0.1320(3) 0.0730(11) Uani 1 1 d . . . . .
H01C H -0.270913 -0.025546 0.102873 0.088 Uiso 1 1 calc R U . . .
C01D C -0.0245(4) 0.3349(3) -0.0084(2) 0.0679(10) Uani 1 1 d . . . . .
H01D H -0.061076 0.371854 -0.043220 0.081 Uiso 1 1 calc R U . . .
C01E C 0.2557(3) 0.7702(3) 0.66634(19) 0.0606(9) Uani 1 1 d . . . . .
C01F C 0.8135(4) 0.7913(3) 0.4444(2) 0.0684(10) Uani 1 1 d . . . . .
C01G C 0.5872(4) 0.3141(3) -0.1456(2) 0.0691(10) Uani 1 1 d . . . . .
H01G H 0.557751 0.260723 -0.190503 0.083 Uiso 1 1 calc R U . . .
C01H C -0.0484(4) -0.0648(3) 0.2271(2) 0.0735(11) Uani 1 1 d . . . . .
H01H H -0.030571 -0.106408 0.262791 0.088 Uiso 1 1 calc R U . . .
C01I C -0.1667(4) -0.0782(3) 0.1847(3) 0.0788(13) Uani 1 1 d . . . . .
H01I H -0.228976 -0.127944 0.191805 0.095 Uiso 1 1 calc R U . . .
C01J C -0.0392(4) 0.3572(3) 0.0646(2) 0.0698(10) Uani 1 1 d . . . . .
H01J H -0.084233 0.410448 0.079559 0.084 Uiso 1 1 calc R U . . .
C01K C 0.1553(5) 0.8303(4) 0.6374(3) 0.0935(15) Uani 1 1 d . . . . .
H01B H 0.185745 0.879746 0.609376 0.140 Uiso 1 1 calc R U . . .
H01E H 0.130198 0.870692 0.679637 0.140 Uiso 1 1 calc R U . . .
H01F H 0.086195 0.778716 0.604738 0.140 Uiso 1 1 calc R U . . .
C01L C 0.8418(4) 0.8797(4) 0.5171(3) 0.0993(17) Uani 1 1 d . . . . .
H01K H 0.779992 0.924990 0.514337 0.149 Uiso 1 1 calc R U . . .
H01L H 0.920821 0.923454 0.523188 0.149 Uiso 1 1 calc R U . . .
H01M H 0.842641 0.846632 0.559661 0.149 Uiso 1 1 calc R U . . .
C01M C 0.9215(4) 0.7290(4) 0.4481(3) 0.1029(17) Uani 1 1 d . . . . .
H01N H 0.934300 0.702648 0.493950 0.154 Uiso 1 1 calc R U . . .
H01O H 0.994409 0.776910 0.447799 0.154 Uiso 1 1 calc R U . . .
H01P H 0.903206 0.668336 0.404919 0.154 Uiso 1 1 calc R U . . .
C01N C 0.2086(6) 0.7047(5) 0.7199(3) 0.1088(18) Uani 1 1 d . . . . .
H01Q H 0.132715 0.656880 0.693162 0.163 Uiso 1 1 calc R U . . .
H01R H 0.195164 0.754155 0.762841 0.163 Uiso 1 1 calc R U . . .
H01S H 0.268469 0.662412 0.737245 0.163 Uiso 1 1 calc R U . . .
C01O C 0.8031(5) 0.8441(4) 0.3758(3) 0.114(2) Uani 1 1 d . . . . .
H01T H 0.795718 0.789105 0.330530 0.171 Uiso 1 1 calc R U . . .
H01U H 0.875232 0.897940 0.383324 0.171 Uiso 1 1 calc R U . . .
H01V H 0.731783 0.878368 0.370813 0.171 Uiso 1 1 calc R U . . .
C01P C 0.3688(4) 0.8517(5) 0.7119(3) 0.128(3) Uani 1 1 d . . . . .
H01W H 0.433863 0.813518 0.727860 0.193 Uiso 1 1 calc R U . . .
H01X H 0.350118 0.894502 0.755725 0.193 Uiso 1 1 calc R U . . .
H01Y H 0.394233 0.898793 0.680935 0.193 Uiso 1 1 calc R U . . .
C1 C 0.8304(11) 0.3017(10) -0.3207(7) 0.116(4) Uani 0.5 1 d D U P . .
H1A H 0.863720 0.281928 -0.364942 0.140 Uiso 0.5 1 calc R U P . .
H1B H 0.777415 0.353975 -0.331203 0.140 Uiso 0.5 1 calc R U P . .
C2 C 0.9329(12) 0.3586(12) -0.2575(8) 0.147(5) Uani 0.5 1 d D U P . .
H2A H 0.900153 0.381059 -0.213318 0.177 Uiso 0.5 1 calc R U P . .
H2B H 0.985795 0.306726 -0.245949 0.177 Uiso 0.5 1 calc R U P . .
C4 C 0.7520(16) 0.2036(13) -0.3151(10) 0.186(7) Uani 0.5 1 d D U P . .
H4A H 0.714314 0.226190 -0.273139 0.223 Uiso 0.5 1 calc R U P . .
H4B H 0.807179 0.155582 -0.299065 0.223 Uiso 0.5 1 calc R U P . .
C3 C 1.0085(13) 0.4535(9) -0.2673(8) 0.142(5) Uani 0.5 1 d D U P . .
H3A H 1.006634 0.446566 -0.320278 0.213 Uiso 0.5 1 calc R U P . .
H3B H 1.091615 0.458967 -0.239435 0.213 Uiso 0.5 1 calc R U P . .
H3C H 0.977526 0.517872 -0.248685 0.213 Uiso 0.5 1 calc R U P . .
C5 C 0.6518(17) 0.1340(15) -0.3780(10) 0.200(8) Uani 0.5 1 d D U P . .
H5A H 0.587058 0.174537 -0.392304 0.240 Uiso 0.5 1 calc R U P . .
H5B H 0.683110 0.108132 -0.422177 0.240 Uiso 0.5 1 calc R U P . .
C6 C 0.6054(19) 0.0419(16) -0.3475(12) 0.212(8) Uani 0.5 1 d D U P . .
H6A H 0.519888 0.016063 -0.371243 0.319 Uiso 0.5 1 calc R U P . .
H6B H 0.615529 0.065698 -0.293555 0.319 Uiso 0.5 1 calc R U P . .
H6C H 0.650763 -0.016074 -0.357799 0.319 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C00U S001 C00M 91.25(15) . . ?
C005 N002 C00F 122.2(2) . . ?
C005 N002 C00J 116.5(2) . . ?
C00F N002 C00J 120.7(2) . . ?
C00E N003 C010 130.2(2) . . ?
C00G N003 C00E 121.8(2) . . ?
C00G N003 C010 108.1(2) . . ?
C005 C004 C007 117.9(2) . . ?
C00I C004 C005 117.5(2) . . ?
C00I C004 C007 124.0(2) . . ?
N002 C005 C004 117.8(2) . . ?
N002 C005 C00D 120.1(2) . . ?
C00D C005 C004 122.1(2) . . ?
C00C C006 C007 122.3(3) . . ?
C00C C006 C017 118.0(3) . . ?
C017 C006 C007 119.7(3) . . ?
C004 C007 C006 107.5(2) . . ?
C004 C007 C00K 111.5(2) . . ?
C008 C007 C004 105.7(2) . . ?
C008 C007 C006 110.2(2) . . ?
C008 C007 C00K 111.1(2) . . ?
C00K C007 C006 110.6(2) . . ?
C00J C008 C007 118.0(2) . . ?
C00J C008 C00R 118.7(3) . . ?
C00R C008 C007 123.2(3) . . ?
C00B C009 H009 119.3 . . ?
C00M C009 H009 119.3 . . ?
C00M C009 C00B 121.4(3) . . ?
C00F C00A H00A 119.9 . . ?
C00H C00A H00A 119.9 . . ?
C00H C00A C00F 120.3(3) . . ?
C009 C00B B01B 123.5(2) . . ?
C00F C00B C009 117.2(3) . . ?
C00F C00B B01B 119.0(2) . . ?
C006 C00C H00C 119.6 . . ?
C006 C00C C00X 120.9(3) . . ?
C00X C00C H00C 119.6 . . ?
C005 C00D C00E 117.4(2) . . ?
C005 C00D B01B 119.6(2) . . ?
C00E C00D B01B 123.0(2) . . ?
N003 C00E C00D 117.5(2) . . ?
C00N C00E N003 123.6(2) . . ?
C00N C00E C00D 118.9(2) . . ?
C00A C00F N002 118.7(2) . . ?
C00A C00F C00B 121.2(3) . . ?
C00B C00F N002 120.0(2) . . ?
C00L C00G N003 126.6(2) . . ?
C00L C00G C00P 123.9(3) . . ?
C00P C00G N003 109.5(2) . . ?
C00A C00H C00M 119.3(3) . . ?
C00A C00H C00Z 128.8(3) . . ?
C00M C00H C00Z 111.8(3) . . ?
C004 C00I H00I 119.1 . . ?
C00N C00I C004 121.9(3) . . ?
C00N C00I H00I 119.1 . . ?
C008 C00J N002 118.6(2) . . ?
C008 C00J C00O 120.1(2) . . ?
C00O C00J N002 121.2(2) . . ?
C00S C00K C007 122.9(3) . . ?
C00S C00K C00W 117.7(3) . . ?
C00W C00K C007 119.4(3) . . ?
C00G C00L C00V 114.2(3) . . ?
C00G C00L B01B 115.7(2) . . ?
C00V C00L B01B 130.0(3) . . ?
C009 C00M S001 127.0(2) . . ?
C009 C00M C00H 120.6(3) . . ?
C00H C00M S001 112.3(2) . . ?
C00E C00N H00N 119.2 . . ?
C00I C00N C00E 121.7(3) . . ?
C00I C00N H00N 119.2 . . ?
C00J C00O H00O 119.9 . . ?
C00Q C00O C00J 120.2(3) . . ?
C00Q C00O H00O 119.9 . . ?
C00G C00P C00T 107.3(2) . . ?
C011 C00P C00G 119.2(3) . . ?
C011 C00P C00T 133.3(3) . . ?
C00O C00Q H00Q 120.0 . . ?
C00O C00Q C00Y 119.9(3) . . ?
C00Y C00Q H00Q 120.0 . . ?
C008 C00R H00R 119.4 . . ?
C00Y C00R C008 121.1(3) . . ?
C00Y C00R H00R 119.4 . . ?
C00K C00S H00S 119.5 . . ?
C00K C00S C01C 121.0(4) . . ?
C01C C00S H00S 119.5 . . ?
C010 C00T C00P 107.3(2) . . ?
C012 C00T C00P 132.1(3) . . ?
C012 C00T C010 120.5(3) . . ?
C00Z C00U S001 112.5(2) . . ?
C013 C00U S001 126.2(3) . . ?
C013 C00U C00Z 121.3(3) . . ?
C00L C00V H00V 117.9 . . ?
C016 C00V C00L 124.2(3) . . ?
C016 C00V H00V 117.9 . . ?
C00K C00W H00W 119.7 . . ?
C01H C00W C00K 120.6(4) . . ?
C01H C00W H00W 119.7 . . ?
C00C C00X H00X 120.0 . . ?
C01D C00X C00C 120.0(3) . . ?
C01D C00X H00X 120.0 . . ?
C00Q C00Y H00Y 120.1 . . ?
C00R C00Y C00Q 119.9(3) . . ?
C00R C00Y H00Y 120.1 . . ?
C00U C00Z C00H 112.1(3) . . ?
C014 C00Z C00H 129.0(3) . . ?
C014 C00Z C00U 118.9(3) . . ?
C00T C010 N003 107.7(2) . . ?
C018 C010 N003 134.5(3) . . ?
C018 C010 C00T 117.6(3) . . ?
C00P C011 H011 119.9 . . ?
C016 C011 C00P 120.2(3) . . ?
C016 C011 H011 119.9 . . ?
C00T C012 H012 119.4 . . ?
C015 C012 C00T 121.3(3) . . ?
C015 C012 H012 119.4 . . ?
C00U C013 H013 120.7 . . ?
C019 C013 C00U 118.5(3) . . ?
C019 C013 H013 120.7 . . ?
C00Z C014 H014 120.2 . . ?
C01G C014 C00Z 119.6(3) . . ?
C01G C014 H014 120.2 . . ?
C012 C015 C01A 116.9(3) . . ?
C012 C015 C01E 123.0(3) . . ?
C01A C015 C01E 120.0(3) . . ?
C00V C016 C01F 119.1(3) . . ?
C011 C016 C00V 118.2(3) . . ?
C011 C016 C01F 122.7(3) . . ?
C006 C017 H017 119.6 . . ?
C01J C017 C006 120.8(3) . . ?
C01J C017 H017 119.6 . . ?
C010 C018 H018 119.7 . . ?
C01A C018 C010 120.5(3) . . ?
C01A C018 H018 119.7 . . ?
C013 C019 H019 119.5 . . ?
C013 C019 C01G 121.0(3) . . ?
C01G C019 H019 119.5 . . ?
C015 C01A H01A 118.4 . . ?
C018 C01A C015 123.2(3) . . ?
C018 C01A H01A 118.4 . . ?
C00B B01B C00L 129.5(3) . . ?
C00D B01B C00B 115.1(2) . . ?
C00D B01B C00L 114.9(3) . . ?
C00S C01C H01C 119.5 . . ?
C01I C01C C00S 121.0(4) . . ?
C01I C01C H01C 119.5 . . ?
C00X C01D H01D 120.0 . . ?
C00X C01D C01J 120.0(4) . . ?
C01J C01D H01D 120.0 . . ?
C015 C01E C01N 111.0(3) . . ?
C01K C01E C015 109.3(3) . . ?
C01K C01E C01N 107.3(4) . . ?
C01P C01E C015 111.4(3) . . ?
C01P C01E C01K 109.5(4) . . ?
C01P C01E C01N 108.2(4) . . ?
C01L C01F C016 112.2(3) . . ?
C01L C01F C01M 107.4(4) . . ?
C01L C01F C01O 109.4(4) . . ?
C01M C01F C016 109.5(3) . . ?
C01M C01F C01O 109.1(4) . . ?
C01O C01F C016 109.3(3) . . ?
C014 C01G C019 120.7(4) . . ?
C014 C01G H01G 119.6 . . ?
C019 C01G H01G 119.6 . . ?
C00W C01H H01H 119.5 . . ?
C01I C01H C00W 121.0(4) . . ?
C01I C01H H01H 119.5 . . ?
C01C C01I C01H 118.8(3) . . ?
C01C C01I H01I 120.6 . . ?
C01H C01I H01I 120.6 . . ?
C017 C01J H01J 119.9 . . ?
C01D C01J C017 120.2(3) . . ?
C01D C01J H01J 119.9 . . ?
C01E C01K H01B 109.5 . . ?
C01E C01K H01E 109.5 . . ?
C01E C01K H01F 109.5 . . ?
H01B C01K H01E 109.5 . . ?
H01B C01K H01F 109.5 . . ?
H01E C01K H01F 109.5 . . ?
C01F C01L H01K 109.5 . . ?
C01F C01L H01L 109.5 . . ?
C01F C01L H01M 109.5 . . ?
H01K C01L H01L 109.5 . . ?
H01K C01L H01M 109.5 . . ?
H01L C01L H01M 109.5 . . ?
C01F C01M H01N 109.5 . . ?
C01F C01M H01O 109.5 . . ?
C01F C01M H01P 109.5 . . ?
H01N C01M H01O 109.5 . . ?
H01N C01M H01P 109.5 . . ?
H01O C01M H01P 109.5 . . ?
C01E C01N H01Q 109.5 . . ?
C01E C01N H01R 109.5 . . ?
C01E C01N H01S 109.5 . . ?
H01Q C01N H01R 109.5 . . ?
H01Q C01N H01S 109.5 . . ?
H01R C01N H01S 109.5 . . ?
C01F C01O H01T 109.5 . . ?
C01F C01O H01U 109.5 . . ?
C01F C01O H01V 109.5 . . ?
H01T C01O H01U 109.5 . . ?
H01T C01O H01V 109.5 . . ?
H01U C01O H01V 109.5 . . ?
C01E C01P H01W 109.5 . . ?
C01E C01P H01X 109.5 . . ?
C01E C01P H01Y 109.5 . . ?
H01W C01P H01X 109.5 . . ?
H01W C01P H01Y 109.5 . . ?
H01X C01P H01Y 109.5 . . ?
H1A C1 H1B 106.9 . . ?
C2 C1 H1A 107.3 . . ?
C2 C1 H1B 107.3 . . ?
C2 C1 C4 120.3(12) . . ?
C4 C1 H1A 107.3 . . ?
C4 C1 H1B 107.3 . . ?
C1 C2 H2A 107.9 . . ?
C1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
C3 C2 C1 117.5(12) . . ?
C3 C2 H2A 107.9 . . ?
C3 C2 H2B 107.9 . . ?
C1 C4 H4A 106.1 . . ?
C1 C4 H4B 106.1 . . ?
C1 C4 C5 124.9(14) . . ?
H4A C4 H4B 106.3 . . ?
C5 C4 H4A 106.1 . . ?
C5 C4 H4B 106.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C5 H5A 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C6 C5 C4 105.2(13) . . ?
C6 C5 H5A 110.7 . . ?
C6 C5 H5B 110.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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
S001 C00M 1.754(3) . ?
S001 C00U 1.739(4) . ?
N002 C005 1.395(3) . ?
N002 C00F 1.416(3) . ?
N002 C00J 1.434(3) . ?
N003 C00E 1.401(3) . ?
N003 C00G 1.396(3) . ?
N003 C010 1.421(4) . ?
C004 C005 1.411(4) . ?
C004 C007 1.531(4) . ?
C004 C00I 1.372(4) . ?
C005 C00D 1.409(4) . ?
C006 C007 1.545(4) . ?
C006 C00C 1.376(4) . ?
C006 C017 1.389(4) . ?
C007 C008 1.526(4) . ?
C007 C00K 1.543(4) . ?
C008 C00J 1.392(4) . ?
C008 C00R 1.394(4) . ?
C009 H009 0.9300 . ?
C009 C00B 1.414(4) . ?
C009 C00M 1.375(4) . ?
C00A H00A 0.9300 . ?
C00A C00F 1.396(4) . ?
C00A C00H 1.385(4) . ?
C00B C00F 1.415(4) . ?
C00B B01B 1.536(4) . ?
C00C H00C 0.9300 . ?
C00C C00X 1.400(5) . ?
C00D C00E 1.419(4) . ?
C00D B01B 1.535(4) . ?
C00E C00N 1.393(4) . ?
C00G C00L 1.393(4) . ?
C00G C00P 1.395(4) . ?
C00H C00M 1.405(4) . ?
C00H C00Z 1.444(4) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.355(4) . ?
C00J C00O 1.395(4) . ?
C00K C00S 1.383(4) . ?
C00K C00W 1.397(5) . ?
C00L C00V 1.411(4) . ?
C00L B01B 1.537(4) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.377(4) . ?
C00P C00T 1.444(4) . ?
C00P C011 1.394(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00Y 1.391(5) . ?
C00R H00R 0.9300 . ?
C00R C00Y 1.373(4) . ?
C00S H00S 0.9300 . ?
C00S C01C 1.392(5) . ?
C00T C010 1.418(4) . ?
C00T C012 1.385(4) . ?
C00U C00Z 1.409(4) . ?
C00U C013 1.389(5) . ?
C00V H00V 0.9300 . ?
C00V C016 1.403(4) . ?
C00W H00W 0.9300 . ?
C00W C01H 1.389(5) . ?
C00X H00X 0.9300 . ?
C00X C01D 1.361(5) . ?
C00Y H00Y 0.9300 . ?
C00Z C014 1.393(5) . ?
C010 C018 1.392(4) . ?
C011 H011 0.9300 . ?
C011 C016 1.388(4) . ?
C012 H012 0.9300 . ?
C012 C015 1.381(4) . ?
C013 H013 0.9300 . ?
C013 C019 1.368(5) . ?
C014 H014 0.9300 . ?
C014 C01G 1.372(5) . ?
C015 C01A 1.402(5) . ?
C015 C01E 1.522(4) . ?
C016 C01F 1.539(4) . ?
C017 H017 0.9300 . ?
C017 C01J 1.386(5) . ?
C018 H018 0.9300 . ?
C018 C01A 1.347(4) . ?
C019 H019 0.9300 . ?
C019 C01G 1.398(6) . ?
C01A H01A 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01I 1.368(6) . ?
C01D H01D 0.9300 . ?
C01D C01J 1.370(6) . ?
C01E C01K 1.514(6) . ?
C01E C01N 1.541(6) . ?
C01E C01P 1.511(6) . ?
C01F C01L 1.517(5) . ?
C01F C01M 1.534(7) . ?
C01F C01O 1.535(6) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01I 1.374(6) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01K H01B 0.9600 . ?
C01K H01E 0.9600 . ?
C01K H01F 0.9600 . ?
C01L H01K 0.9600 . ?
C01L H01L 0.9600 . ?
C01L H01M 0.9600 . ?
C01M H01N 0.9600 . ?
C01M H01O 0.9600 . ?
C01M H01P 0.9600 . ?
C01N H01Q 0.9600 . ?
C01N H01R 0.9600 . ?
C01N H01S 0.9600 . ?
C01O H01T 0.9600 . ?
C01O H01U 0.9600 . ?
C01O H01V 0.9600 . ?
C01P H01W 0.9600 . ?
C01P H01X 0.9600 . ?
C01P H01Y 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.458(9) . ?
C1 C4 1.465(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.446(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.487(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.476(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
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
S001 C00U C00Z C00H 0.9(3) . . . . ?
S001 C00U C00Z C014 -179.8(2) . . . . ?
S001 C00U C013 C019 179.4(3) . . . . ?
N002 C005 C00D C00E -177.3(3) . . . . ?
N002 C005 C00D B01B 4.0(4) . . . . ?
N002 C00J C00O C00Q 177.8(3) . . . . ?
N003 C00E C00N C00I 173.7(3) . . . . ?
N003 C00G C00L C00V 179.7(3) . . . . ?
N003 C00G C00L B01B 2.9(4) . . . . ?
N003 C00G C00P C00T -1.8(3) . . . . ?
N003 C00G C00P C011 -178.4(3) . . . . ?
N003 C010 C018 C01A -176.5(4) . . . . ?
C004 C005 C00D C00E 3.2(4) . . . . ?
C004 C005 C00D B01B -175.4(3) . . . . ?
C004 C007 C008 C00J -40.5(3) . . . . ?
C004 C007 C008 C00R 139.8(3) . . . . ?
C004 C007 C00K C00S 126.2(3) . . . . ?
C004 C007 C00K C00W -55.9(3) . . . . ?
C004 C00I C00N C00E 5.0(5) . . . . ?
C005 N002 C00F C00A -156.2(3) . . . . ?
C005 N002 C00F C00B 20.3(4) . . . . ?
C005 N002 C00J C008 35.3(4) . . . . ?
C005 N002 C00J C00O -141.4(3) . . . . ?
C005 C004 C007 C006 -71.5(3) . . . . ?
C005 C004 C007 C008 46.3(3) . . . . ?
C005 C004 C007 C00K 167.1(2) . . . . ?
C005 C004 C00I C00N 2.0(5) . . . . ?
C005 C00D C00E N003 -177.8(2) . . . . ?
C005 C00D C00E C00N 3.7(4) . . . . ?
C005 C00D B01B C00B 10.9(4) . . . . ?
C005 C00D B01B C00L -175.7(3) . . . . ?
C006 C007 C008 C00J 75.4(3) . . . . ?
C006 C007 C008 C00R -104.2(3) . . . . ?
C006 C007 C00K C00S 6.6(4) . . . . ?
C006 C007 C00K C00W -175.5(3) . . . . ?
C006 C00C C00X C01D -1.2(5) . . . . ?
C006 C017 C01J C01D -1.3(6) . . . . ?
C007 C004 C005 N002 -13.3(4) . . . . ?
C007 C004 C005 C00D 166.2(3) . . . . ?
C007 C004 C00I C00N -169.8(3) . . . . ?
C007 C006 C00C C00X 176.7(3) . . . . ?
C007 C006 C017 C01J -175.5(3) . . . . ?
C007 C008 C00J N002 2.9(4) . . . . ?
C007 C008 C00J C00O 179.7(3) . . . . ?
C007 C008 C00R C00Y 179.1(3) . . . . ?
C007 C00K C00S C01C 177.9(3) . . . . ?
C007 C00K C00W C01H -177.7(3) . . . . ?
C008 C007 C00K C00S -116.1(3) . . . . ?
C008 C007 C00K C00W 61.8(3) . . . . ?
C008 C00J C00O C00Q 1.1(5) . . . . ?
C008 C00R C00Y C00Q 1.3(5) . . . . ?
C009 C00B C00F N002 -176.9(2) . . . . ?
C009 C00B C00F C00A -0.5(4) . . . . ?
C009 C00B B01B C00D 161.8(3) . . . . ?
C009 C00B B01B C00L -10.4(5) . . . . ?
C00A C00H C00M S001 -177.2(2) . . . . ?
C00A C00H C00M C009 0.0(4) . . . . ?
C00A C00H C00Z C00U 176.4(3) . . . . ?
C00A C00H C00Z C014 -2.8(5) . . . . ?
C00B C009 C00M S001 178.2(2) . . . . ?
C00B C009 C00M C00H 1.5(4) . . . . ?
C00C C006 C007 C004 132.0(3) . . . . ?
C00C C006 C007 C008 17.2(3) . . . . ?
C00C C006 C007 C00K -106.0(3) . . . . ?
C00C C006 C017 C01J 2.6(5) . . . . ?
C00C C00X C01D C01J 2.5(5) . . . . ?
C00D C00E C00N C00I -7.9(5) . . . . ?
C00E N003 C00G C00L 4.2(5) . . . . ?
C00E N003 C00G C00P -177.8(3) . . . . ?
C00E N003 C010 C00T 178.2(3) . . . . ?
C00E N003 C010 C018 -7.2(6) . . . . ?
C00E C00D B01B C00B -167.7(3) . . . . ?
C00E C00D B01B C00L 5.8(4) . . . . ?
C00F N002 C005 C004 159.1(3) . . . . ?
C00F N002 C005 C00D -20.4(4) . . . . ?
C00F N002 C00J C008 -153.1(3) . . . . ?
C00F N002 C00J C00O 30.2(4) . . . . ?
C00F C00A C00H C00M -1.7(4) . . . . ?
C00F C00A C00H C00Z -178.7(3) . . . . ?
C00F C00B B01B C00D -11.0(4) . . . . ?
C00F C00B B01B C00L 176.8(3) . . . . ?
C00G N003 C00E C00D -6.0(4) . . . . ?
C00G N003 C00E C00N 172.5(3) . . . . ?
C00G N003 C010 C00T -2.2(3) . . . . ?
C00G N003 C010 C018 172.4(4) . . . . ?
C00G C00L C00V C016 -2.8(5) . . . . ?
C00G C00L B01B C00B 165.0(3) . . . . ?
C00G C00L B01B C00D -7.3(4) . . . . ?
C00G C00P C00T C010 0.4(3) . . . . ?
C00G C00P C00T C012 -175.7(3) . . . . ?
C00G C00P C011 C016 -0.6(5) . . . . ?
C00H C00A C00F N002 178.4(3) . . . . ?
C00H C00A C00F C00B 2.0(4) . . . . ?
C00H C00Z C014 C01G 179.5(3) . . . . ?
C00I C004 C005 N002 174.4(3) . . . . ?
C00I C004 C005 C00D -6.1(4) . . . . ?
C00I C004 C007 C006 100.2(3) . . . . ?
C00I C004 C007 C008 -142.0(3) . . . . ?
C00I C004 C007 C00K -21.2(4) . . . . ?
C00J N002 C005 C004 -29.5(4) . . . . ?
C00J N002 C005 C00D 151.0(3) . . . . ?
C00J N002 C00F C00A 32.6(4) . . . . ?
C00J N002 C00F C00B -150.8(3) . . . . ?
C00J C008 C00R C00Y -0.5(5) . . . . ?
C00J C00O C00Q C00Y -0.3(5) . . . . ?
C00K C007 C008 C00J -161.7(3) . . . . ?
C00K C007 C008 C00R 18.7(4) . . . . ?
C00K C00S C01C C01I 0.0(5) . . . . ?
C00K C00W C01H C01I -0.5(5) . . . . ?
C00L C00G C00P C00T 176.2(3) . . . . ?
C00L C00G C00P C011 -0.4(5) . . . . ?
C00L C00V C016 C011 2.1(5) . . . . ?
C00L C00V C016 C01F -176.3(3) . . . . ?
C00M S001 C00U C00Z -0.6(2) . . . . ?
C00M S001 C00U C013 179.1(3) . . . . ?
C00M C009 C00B C00F -1.3(4) . . . . ?
C00M C009 C00B B01B -174.2(3) . . . . ?
C00M C00H C00Z C00U -0.8(4) . . . . ?
C00M C00H C00Z C014 -180.0(3) . . . . ?
C00O C00Q C00Y C00R -0.8(5) . . . . ?
C00P C00G C00L C00V 2.0(4) . . . . ?
C00P C00G C00L B01B -174.8(3) . . . . ?
C00P C00T C010 N003 1.1(3) . . . . ?
C00P C00T C010 C018 -174.6(3) . . . . ?
C00P C00T C012 C015 174.5(3) . . . . ?
C00P C011 C016 C00V -0.2(5) . . . . ?
C00P C011 C016 C01F 178.0(3) . . . . ?
C00R C008 C00J N002 -177.4(3) . . . . ?
C00R C008 C00J C00O -0.7(4) . . . . ?
C00S C00K C00W C01H 0.3(5) . . . . ?
C00S C01C C01I C01H -0.3(6) . . . . ?
C00T C00P C011 C016 -176.1(3) . . . . ?
C00T C010 C018 C01A -2.3(5) . . . . ?
C00T C012 C015 C01A 0.5(5) . . . . ?
C00T C012 C015 C01E -176.4(3) . . . . ?
C00U S001 C00M C009 -176.7(3) . . . . ?
C00U S001 C00M C00H 0.2(2) . . . . ?
C00U C00Z C014 C01G 0.3(5) . . . . ?
C00U C013 C019 C01G 0.6(5) . . . . ?
C00V C00L B01B C00B -11.2(5) . . . . ?
C00V C00L B01B C00D 176.5(3) . . . . ?
C00V C016 C01F C01L -178.5(4) . . . . ?
C00V C016 C01F C01M -59.5(5) . . . . ?
C00V C016 C01F C01O 59.9(5) . . . . ?
C00W C00K C00S C01C 0.0(5) . . . . ?
C00W C01H C01I C01C 0.5(6) . . . . ?
C00X C01D C01J C017 -1.3(6) . . . . ?
C00Z C00H C00M S001 0.3(3) . . . . ?
C00Z C00H C00M C009 177.4(3) . . . . ?
C00Z C00U C013 C019 -0.9(5) . . . . ?
C00Z C014 C01G C019 -0.6(5) . . . . ?
C010 N003 C00E C00D 173.6(3) . . . . ?
C010 N003 C00E C00N -7.9(5) . . . . ?
C010 N003 C00G C00L -175.5(3) . . . . ?
C010 N003 C00G C00P 2.5(3) . . . . ?
C010 C00T C012 C015 -1.2(5) . . . . ?
C010 C018 C01A C015 1.7(6) . . . . ?
C011 C00P C00T C010 176.4(3) . . . . ?
C011 C00P C00T C012 0.2(6) . . . . ?
C011 C016 C01F C01L 3.2(6) . . . . ?
C011 C016 C01F C01M 122.3(4) . . . . ?
C011 C016 C01F C01O -118.3(4) . . . . ?
C012 C00T C010 N003 177.7(3) . . . . ?
C012 C00T C010 C018 2.0(5) . . . . ?
C012 C015 C01A C018 -0.8(5) . . . . ?
C012 C015 C01E C01K 110.4(4) . . . . ?
C012 C015 C01E C01N -131.4(4) . . . . ?
C012 C015 C01E C01P -10.8(6) . . . . ?
C013 C00U C00Z C00H -178.9(3) . . . . ?
C013 C00U C00Z C014 0.4(5) . . . . ?
C013 C019 C01G C014 0.2(6) . . . . ?
C017 C006 C007 C004 -50.0(3) . . . . ?
C017 C006 C007 C008 -164.8(3) . . . . ?
C017 C006 C007 C00K 72.0(3) . . . . ?
C017 C006 C00C C00X -1.4(4) . . . . ?
C01A C015 C01E C01K -66.4(5) . . . . ?
C01A C015 C01E C01N 51.7(5) . . . . ?
C01A C015 C01E C01P 172.4(4) . . . . ?
B01B C00B C00F N002 -3.6(4) . . . . ?
B01B C00B C00F C00A 172.8(3) . . . . ?
B01B C00D C00E N003 0.8(4) . . . . ?
B01B C00D C00E C00N -177.7(3) . . . . ?
B01B C00L C00V C016 173.4(3) . . . . ?
C01E C015 C01A C018 176.2(3) . . . . ?
C1 C4 C5 C6 176.2(17) . . . . ?
C2 C1 C4 C5 -174.7(17) . . . . ?
C4 C1 C2 C3 178.6(13) . . . . ?
