#------------------------------------------------------------------------------
#$Date: 2022-07-07 00:54:10 +0300 (Thu, 07 Jul 2022) $
#$Revision: 276697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130326.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_7130326
loop_
_publ_author_name
'Ambhore, Madan Digambar'
'SHUKLA, PRAGATI'
'Gonnade, Rajesh G.'
'Anand, Venkataramanarao Govindan'
_publ_section_title
;
 Tailoring Diradicaloid Properties of Expanded Isophlorinoids with
 Systematic Core-Modification
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02970G
_journal_year                    2022
_chemical_formula_moiety         '2(C37 H13 F10 S2 Se2), 5(C6 H6)'
_chemical_formula_sum            'C104 H56 F20 S4 Se4'
_chemical_formula_weight         2129.56
_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_method           SHELXL-2014/7
_audit_update_record
;
2022-06-29 deposited with the CCDC.	2022-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.718(8)
_cell_angle_beta                 109.418(7)
_cell_angle_gamma                98.519(8)
_cell_formula_units_Z            2
_cell_length_a                   13.490(5)
_cell_length_b                   18.005(6)
_cell_length_c                   19.696(7)
_cell_measurement_reflns_used    5323
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.36
_cell_volume                     4452(3)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS-Photon 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'D8 VENTURE APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.1128
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68297
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.534
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              micro-focus
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       needle
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         17498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0199P)²+2.3474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.1031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10134
_reflns_number_total             17498
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02970g2.cif
_cod_data_source_block           pm_5_0m_a
_cod_database_code               7130326
_shelx_shelxl_version_number     2014/7
_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_min   0.699
_shelx_estimated_absorpt_t_max   0.947
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
Se1 Se 0.90519(4) 0.22846(2) 0.53884(2) 0.01844(12) Uani 1 1 d . . . . .
Se2 Se 1.03263(4) 0.37611(2) 0.67352(2) 0.01934(12) Uani 1 1 d . . . . .
S1 S 0.79293(9) 0.37611(6) 0.16621(6) 0.0207(3) Uani 1 1 d . . . . .
S2 S 0.80755(9) 0.20703(6) 0.37025(6) 0.0211(3) Uani 1 1 d . . . . .
F1 F 0.9015(2) -0.03087(14) 0.43883(15) 0.0342(7) Uani 1 1 d . . . . .
F2 F 0.8292(2) -0.17874(15) 0.43732(15) 0.0444(8) Uani 1 1 d . . . . .
F3 F 0.6348(3) -0.22479(14) 0.45043(16) 0.0499(9) Uani 1 1 d . . . . .
F4 F 0.5167(2) -0.12079(15) 0.46846(15) 0.0426(8) Uani 1 1 d . . . . .
F5 F 0.5902(2) 0.02788(14) 0.47208(14) 0.0332(7) Uani 1 1 d . . . . .
F6 F 1.35890(19) 0.50267(15) 0.89810(13) 0.0300(7) Uani 1 1 d . . . . .
F7 F 1.4263(2) 0.52071(16) 1.04399(14) 0.0370(7) Uani 1 1 d . . . . .
F8 F 1.2849(2) 0.49465(16) 1.11505(13) 0.0413(8) Uani 1 1 d . . . . .
F9 F 1.0749(2) 0.45277(16) 1.04018(14) 0.0381(7) Uani 1 1 d . . . . .
F10 F 1.0041(2) 0.44505(15) 0.89375(13) 0.0310(7) Uani 1 1 d . . . . .
C1 C 0.8577(3) 0.4423(2) 0.2946(2) 0.0209(11) Uani 1 1 d . . . . .
H1 H 0.8853 0.4794 0.3337 0.025 Uiso 1 1 calc R U . . .
C2 C 0.8281(3) 0.3680(2) 0.3035(2) 0.0209(11) Uani 1 1 d . . . . .
H2 H 0.8328 0.3496 0.3493 0.025 Uiso 1 1 calc R U . . .
C3 C 0.7901(3) 0.3205(2) 0.2391(2) 0.0184(11) Uani 1 1 d . . . . .
C4 C 0.7551(3) 0.2427(2) 0.2245(2) 0.0175(10) Uani 1 1 d . . . . .
C5 C 0.7508(3) 0.1897(2) 0.2759(2) 0.0184(10) Uani 1 1 d . . . . .
C6 C 0.7002(3) 0.1138(2) 0.2602(2) 0.0190(11) Uani 1 1 d . . . . .
H6 H 0.6643 0.0926 0.2123 0.023 Uiso 1 1 calc R U . . .
C7 C 0.7072(3) 0.0734(2) 0.3198(2) 0.0200(11) Uani 1 1 d . . . . .
H7 H 0.6757 0.0221 0.3166 0.024 Uiso 1 1 calc R U . . .
C8 C 0.7653(3) 0.1146(2) 0.3865(2) 0.0180(11) Uani 1 1 d . . . . .
C9 C 0.7876(3) 0.0858(2) 0.4555(2) 0.0190(11) Uani 1 1 d . . . . .
C10 C 0.8419(3) 0.1241(2) 0.5230(2) 0.0195(11) Uani 1 1 d . . . . .
C11 C 0.8607(4) 0.0931(2) 0.5906(2) 0.0252(12) Uani 1 1 d . . . . .
H11 H 0.8368 0.0416 0.5946 0.030 Uiso 1 1 calc R U . . .
C12 C 0.9158(4) 0.1414(2) 0.6507(2) 0.0233(11) Uani 1 1 d . . . . .
H12 H 0.9314 0.1244 0.6980 0.028 Uiso 1 1 calc R U . . .
C13 C 0.9472(3) 0.2156(2) 0.6393(2) 0.0166(10) Uani 1 1 d . . . . .
C14 C 1.0017(3) 0.2743(2) 0.6928(2) 0.0188(11) Uani 1 1 d . . . . .
C15 C 1.0400(4) 0.2666(2) 0.7674(2) 0.0223(11) Uani 1 1 d . . . . .
H15 H 1.0329 0.2192 0.7874 0.027 Uiso 1 1 calc R U . . .
C16 C 1.0890(3) 0.3327(2) 0.8102(2) 0.0209(11) Uani 1 1 d . . . . .
H16 H 1.1166 0.3326 0.8613 0.025 Uiso 1 1 calc R U . . .
C17 C 1.0961(3) 0.3992(2) 0.7749(2) 0.0157(10) Uani 1 1 d . . . . .
C18 C 1.1416(3) 0.4719(2) 0.8099(2) 0.0166(10) Uani 1 1 d . . . . .
C19 C 1.1563(3) 0.5403(2) 0.7783(2) 0.0184(11) Uani 1 1 d . . . . .
C20 C 0.7220(4) 0.2108(2) 0.1476(2) 0.0202(11) Uani 1 1 d . . . . .
C21 C 0.6248(4) 0.2216(2) 0.0965(2) 0.0236(11) Uani 1 1 d . . . . .
H21 H 0.5797 0.2503 0.1100 0.028 Uiso 1 1 calc R U . . .
C22 C 0.5944(4) 0.1904(3) 0.0261(3) 0.0329(13) Uani 1 1 d . . . . .
H22 H 0.5273 0.1961 -0.0078 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6611(4) 0.1514(3) 0.0053(2) 0.0301(13) Uani 1 1 d . . . . .
H23 H 0.6411 0.1316 -0.0432 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7567(4) 0.1410(3) 0.0549(3) 0.0309(12) Uani 1 1 d . . . . .
H24 H 0.8027 0.1142 0.0404 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7870(4) 0.1696(2) 0.1267(2) 0.0253(11) Uani 1 1 d . . . . .
H25 H 0.8521 0.1607 0.1609 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7482(3) 0.0031(2) 0.4552(2) 0.0203(11) Uani 1 1 d . . . . .
C27 C 0.8059(4) -0.0516(3) 0.4460(2) 0.0242(11) Uani 1 1 d . . . . .
C28 C 0.7684(4) -0.1279(2) 0.4443(2) 0.0287(12) Uani 1 1 d . . . . .
C29 C 0.6714(4) -0.1508(3) 0.4512(3) 0.0335(14) Uani 1 1 d . . . . .
C30 C 0.6121(4) -0.0986(3) 0.4611(3) 0.0298(12) Uani 1 1 d . . . . .
C31 C 0.6508(4) -0.0222(3) 0.4631(2) 0.0239(11) Uani 1 1 d . . . . .
C32 C 1.1784(3) 0.4752(2) 0.8906(2) 0.0163(10) Uani 1 1 d . . . . .
C33 C 1.2860(4) 0.4925(2) 0.9316(2) 0.0223(11) Uani 1 1 d . . . . .
C34 C 1.3213(4) 0.5006(3) 1.0062(2) 0.0275(12) Uani 1 1 d . . . . .
C35 C 1.2504(4) 0.4880(3) 1.0422(2) 0.0281(12) Uani 1 1 d . . . . .
C36 C 1.1434(4) 0.4672(3) 1.0048(2) 0.0279(12) Uani 1 1 d . . . . .
C37 C 1.1096(4) 0.4626(2) 0.9296(2) 0.0222(11) Uani 1 1 d . . . . .
Se1' Se 0.60979(4) 0.27353(2) 0.47078(2) 0.02082(12) Uani 1 1 d . . . . .
Se2' Se 0.47084(4) 0.13581(2) 0.33200(2) 0.02013(12) Uani 1 1 d . . . . .
S1' S 0.27053(10) -0.10196(6) 0.16343(6) 0.0230(3) Uani 1 1 d . . . . .
S2' S 0.70367(9) 0.28451(6) 0.64022(6) 0.0203(3) Uani 1 1 d . . . . .
F6' F 0.1461(2) 0.06743(17) 0.11944(14) 0.0410(8) Uani 1 1 d . . . . .
F7' F 0.0627(2) 0.07510(18) -0.02513(15) 0.0514(9) Uani 1 1 d . . . . .
F8' F 0.1846(2) 0.06267(18) -0.10868(14) 0.0510(9) Uani 1 1 d . . . . .
F9' F 0.3901(2) 0.04114(17) -0.04778(14) 0.0431(8) Uani 1 1 d . . . . .
F10' F 0.4744(2) 0.03248(15) 0.09738(14) 0.0347(7) Uani 1 1 d . . . . .
C1' C 0.6307(4) 0.0458(2) 0.7048(2) 0.0236(11) Uani 1 1 d . . . . .
H1' H 0.5921 0.0119 0.6640 0.028 Uiso 1 1 calc R U . . .
C2' C 0.6642(4) 0.1205(2) 0.6993(2) 0.0223(11) Uani 1 1 d . . . . .
H2' H 0.6515 0.1424 0.6541 0.027 Uiso 1 1 calc R U . . .
C3' C 0.7195(3) 0.1627(2) 0.7663(2) 0.0193(11) Uani 1 1 d . . . . .
C4' C 0.7601(3) 0.2398(2) 0.7838(2) 0.0179(10) Uani 1 1 d . . . . .
C5' C 0.7592(3) 0.2968(2) 0.7348(2) 0.0195(11) Uani 1 1 d . . . . .
C6' C 0.8047(3) 0.3734(2) 0.7550(2) 0.0223(11) Uani 1 1 d . . . . .
H6' H 0.8384 0.3923 0.8038 0.027 Uiso 1 1 calc R U . . .
C7' C 0.7957(3) 0.4180(2) 0.6977(2) 0.0239(12) Uani 1 1 d . . . . .
H7' H 0.8231 0.4703 0.7038 0.029 Uiso 1 1 calc R U . . .
C8' C 0.7423(3) 0.3798(2) 0.6288(2) 0.0180(10) Uani 1 1 d . . . . .
C9' C 0.7222(4) 0.4120(2) 0.5620(2) 0.0219(11) Uani 1 1 d . . . . .
C10' C 0.6699(3) 0.3774(2) 0.4926(2) 0.0203(11) Uani 1 1 d . . . . .
C11' C 0.6538(4) 0.4132(2) 0.4276(2) 0.0253(12) Uani 1 1 d . . . . .
H11' H 0.6773 0.4655 0.4273 0.030 Uiso 1 1 calc R U . . .
C12' C 0.6019(3) 0.3686(2) 0.3638(2) 0.0243(12) Uani 1 1 d . . . . .
H12' H 0.5886 0.3885 0.3178 0.029 Uiso 1 1 calc R U . . .
C13' C 0.5705(3) 0.2929(2) 0.3721(2) 0.0218(11) Uani 1 1 d . . . . .
C14' C 0.5169(3) 0.2367(2) 0.3159(2) 0.0185(11) Uani 1 1 d . . . . .
C15' C 0.4892(3) 0.2450(2) 0.2415(2) 0.0212(11) Uani 1 1 d . . . . .
H15' H 0.5070 0.2916 0.2228 0.025 Uiso 1 1 calc R U . . .
C16' C 0.4350(3) 0.1820(2) 0.1969(2) 0.0217(11) Uani 1 1 d . . . . .
H16' H 0.4125 0.1833 0.1459 0.026 Uiso 1 1 calc R U . . .
C17' C 0.4142(3) 0.1159(2) 0.2301(2) 0.0196(11) Uani 1 1 d . . . . .
C18' C 0.3585(4) 0.0462(2) 0.1931(2) 0.0208(11) Uani 1 1 d . . . . .
C19' C 0.3411(3) -0.0235(2) 0.2230(2) 0.0206(11) Uani 1 1 d . . . . .
C20' C 0.8060(4) 0.2650(2) 0.8629(2) 0.0227(11) Uani 1 1 d . . . . .
C21' C 0.9037(4) 0.2472(3) 0.9062(2) 0.0340(13) Uani 1 1 d . . . . .
H21' H 0.9428 0.2197 0.8856 0.041 Uiso 1 1 calc R U . . .
C22' C 0.9438(4) 0.2696(3) 0.9793(3) 0.0446(16) Uani 1 1 d . . . . .
H22' H 1.0109 0.2581 1.0082 0.053 Uiso 1 1 calc R U . . .
C23' C 0.8872(5) 0.3082(3) 1.0103(3) 0.0429(16) Uani 1 1 d . . . . .
H23' H 0.9151 0.3230 1.0604 0.051 Uiso 1 1 calc R U . . .
C24' C 0.7903(5) 0.3253(3) 0.9687(3) 0.0398(14) Uani 1 1 d . . . . .
H24' H 0.7511 0.3516 0.9903 0.048 Uiso 1 1 calc R U . . .
C25' C 0.7492(4) 0.3044(2) 0.8952(3) 0.0297(12) Uani 1 1 d . . . . .
H25' H 0.6824 0.3168 0.8668 0.036 Uiso 1 1 calc R U . . .
C26' C 0.7702(9) 0.4951(3) 0.5648(6) 0.0306(17) Uani 0.5 1 d G . P A 1
C27' C 0.7220(6) 0.5522(5) 0.5820(5) 0.0306(17) Uani 0.5 1 d G . P A 1
C28' C 0.7658(6) 0.6271(4) 0.5817(4) 0.0306(17) Uani 0.5 1 d G . P A 1
C29' C 0.8579(7) 0.6448(3) 0.5642(4) 0.0306(17) Uani 0.5 1 d G . P A 1
C30' C 0.9061(7) 0.5876(5) 0.5470(5) 0.0306(17) Uani 0.5 1 d G . P A 1
C31' C 0.8623(10) 0.5128(4) 0.5474(6) 0.0306(17) Uani 0.5 1 d G . P A 1
F1' F 0.6328(5) 0.5336(4) 0.5966(4) 0.0430(9) Uani 0.5 1 d . . P A 1
F2' F 0.7127(5) 0.6800(3) 0.5949(3) 0.0430(9) Uani 0.5 1 d . . P A 1
F3' F 0.8957(5) 0.7183(3) 0.5644(3) 0.0430(9) Uani 0.5 1 d . . P A 1
F4' F 0.9960(5) 0.6088(3) 0.5307(4) 0.0430(9) Uani 0.5 1 d . . P A 1
F5' F 0.9122(7) 0.4619(3) 0.5296(4) 0.0430(9) Uani 0.5 1 d . . P A 1
C26" C 0.7549(9) 0.4979(3) 0.5641(6) 0.0246(15) Uani 0.5 1 d G . P A 2
C27" C 0.6874(6) 0.5455(5) 0.5732(5) 0.0246(15) Uani 0.5 1 d G . P A 2
C28" C 0.7158(6) 0.6230(4) 0.5740(4) 0.0246(15) Uani 0.5 1 d G . P A 2
C29" C 0.8118(6) 0.6529(3) 0.5656(4) 0.0246(15) Uani 0.5 1 d G . P A 2
C30" C 0.8794(6) 0.6054(4) 0.5564(5) 0.0246(15) Uani 0.5 1 d G . P A 2
C31" C 0.8509(8) 0.5279(4) 0.5557(6) 0.0246(15) Uani 0.5 1 d G . P A 2
F1" F 0.5949(5) 0.5208(4) 0.5808(4) 0.0395(9) Uani 0.5 1 d . . P A 2
F2" F 0.6506(5) 0.6708(3) 0.5811(3) 0.0395(9) Uani 0.5 1 d . . P A 2
F3" F 0.8393(5) 0.7290(3) 0.5657(3) 0.0395(9) Uani 0.5 1 d . . P A 2
F4" F 0.9683(5) 0.6332(3) 0.5452(4) 0.0395(9) Uani 0.5 1 d . . P A 2
F5" F 0.9139(7) 0.4835(3) 0.5434(4) 0.0395(9) Uani 0.5 1 d . . P A 2
C32' C 0.3126(4) 0.0485(2) 0.1126(2) 0.0217(11) Uani 1 1 d . . . . .
C33' C 0.2076(4) 0.0586(3) 0.0795(2) 0.0274(12) Uani 1 1 d . . . . .
C34' C 0.1645(4) 0.0627(3) 0.0051(3) 0.0340(13) Uani 1 1 d . . . . .
C35' C 0.2266(4) 0.0570(3) -0.0366(2) 0.0329(13) Uani 1 1 d . . . . .
C36' C 0.3303(4) 0.0473(3) -0.0065(3) 0.0323(13) Uani 1 1 d . . . . .
C37' C 0.3721(4) 0.0425(2) 0.0680(2) 0.0228(11) Uani 1 1 d . . . . .
C38 C 0.2183(5) 0.2632(3) 0.2386(4) 0.063(2) Uani 1 1 d . . . . .
H38 H 0.2605 0.2242 0.2463 0.076 Uiso 1 1 calc R U . . .
C39 C 0.2650(5) 0.3376(3) 0.2402(4) 0.0622(19) Uani 1 1 d . . . . .
H39 H 0.3397 0.3494 0.2502 0.075 Uiso 1 1 calc R U . . .
C40 C 0.2049(5) 0.3938(3) 0.2274(3) 0.0434(15) Uani 1 1 d . . . . .
H40 H 0.2369 0.4443 0.2266 0.052 Uiso 1 1 calc R U . . .
C41 C 0.0976(5) 0.3768(3) 0.2158(3) 0.0515(18) Uani 1 1 d . . . . .
H41 H 0.0550 0.4156 0.2074 0.062 Uiso 1 1 calc R U . . .
C42 C 0.0522(4) 0.3030(3) 0.2163(3) 0.058(2) Uani 1 1 d . . . . .
H42 H -0.0215 0.2914 0.2100 0.069 Uiso 1 1 calc R U . . .
C43 C 0.1116(4) 0.2465(3) 0.2258(3) 0.0461(16) Uani 1 1 d . . . . .
H43 H 0.0786 0.1957 0.2236 0.055 Uiso 1 1 calc R U . . .
C44 C 0.3961(6) 0.3092(4) -0.0399(5) 0.076(2) Uani 1 1 d . . . . .
H44 H 0.4402 0.3184 -0.0687 0.091 Uiso 1 1 calc R U . . .
C45 C 0.4282(6) 0.3434(4) 0.0276(5) 0.073(3) Uani 1 1 d . . . . .
H45 H 0.4945 0.3763 0.0455 0.087 Uiso 1 1 calc R U . . .
C46 C 0.3658(6) 0.3310(3) 0.0697(4) 0.065(2) Uani 1 1 d . . . . .
H46 H 0.3894 0.3551 0.1168 0.078 Uiso 1 1 calc R U . . .
C47 C 0.2700(5) 0.2845(3) 0.0454(4) 0.0606(19) Uani 1 1 d . . . . .
H47 H 0.2264 0.2763 0.0747 0.073 Uiso 1 1 calc R U . . .
C48 C 0.2372(5) 0.2487(3) -0.0245(4) 0.072(3) Uani 1 1 d . . . . .
H48 H 0.1711 0.2156 -0.0428 0.087 Uiso 1 1 calc R U . . .
C49 C 0.3019(7) 0.2619(4) -0.0664(4) 0.075(2) Uani 1 1 d . . . . .
H49 H 0.2803 0.2380 -0.1134 0.090 Uiso 1 1 calc R U . . .
C50 C 0.7133(4) 0.7805(3) 0.2672(3) 0.0458(16) Uani 1 1 d . . . . .
H50 H 0.7575 0.7449 0.2890 0.055 Uiso 1 1 calc R U . . .
C51 C 0.7583(4) 0.8514(3) 0.2572(3) 0.0369(14) Uani 1 1 d . . . . .
H51 H 0.8336 0.8651 0.2731 0.044 Uiso 1 1 calc R U . . .
C52 C 0.6942(4) 0.9022(3) 0.2240(3) 0.0374(14) Uani 1 1 d . . . . .
H52 H 0.7254 0.9506 0.2156 0.045 Uiso 1 1 calc R U . . .
C53 C 0.5860(4) 0.8839(3) 0.2030(3) 0.0415(15) Uani 1 1 d . . . . .
H53 H 0.5424 0.9200 0.1817 0.050 Uiso 1 1 calc R U . . .
C54 C 0.5402(4) 0.8134(3) 0.2124(3) 0.0482(16) Uani 1 1 d . . . . .
H54 H 0.4648 0.8001 0.1963 0.058 Uiso 1 1 calc R U . . .
C55 C 0.6046(4) 0.7613(3) 0.2459(3) 0.0491(16) Uani 1 1 d . . . . .
H55 H 0.5734 0.7128 0.2538 0.059 Uiso 1 1 calc R U . . .
C56 C 0.5300(4) 0.4411(3) 0.7253(3) 0.0467(16) Uani 1 1 d . . . . .
H56 H 0.6047 0.4536 0.7490 0.056 Uiso 1 1 calc R U . . .
C57 C 0.4614(5) 0.4584(3) 0.7594(3) 0.0433(15) Uani 1 1 d . . . . .
H57 H 0.4887 0.4824 0.8066 0.052 Uiso 1 1 calc R U . . .
C58 C 0.3541(4) 0.4409(3) 0.7249(3) 0.0388(14) Uani 1 1 d . . . . .
H58 H 0.3066 0.4528 0.7483 0.047 Uiso 1 1 calc R U . . .
C59 C 0.3146(4) 0.4065(3) 0.6570(3) 0.0378(14) Uani 1 1 d . . . . .
H59 H 0.2398 0.3951 0.6333 0.045 Uiso 1 1 calc R U . . .
C60 C 0.3823(5) 0.3884(3) 0.6229(3) 0.0357(14) Uani 1 1 d . . . . .
H60 H 0.3544 0.3640 0.5758 0.043 Uiso 1 1 calc R U . . .
C61 C 0.4911(5) 0.4057(3) 0.6571(3) 0.0442(15) Uani 1 1 d . . . . .
H61 H 0.5385 0.3933 0.6339 0.053 Uiso 1 1 calc R U . . .
C62 C 0.9277(5) 0.8895(3) 0.6318(3) 0.0438(16) Uani 1 1 d . . . . .
H62 H 0.9279 0.8605 0.5913 0.053 Uiso 1 1 calc R U . . .
C63 C 1.0203(4) 0.9308(3) 0.6774(3) 0.0480(16) Uani 1 1 d . . . . .
H63 H 1.0851 0.9308 0.6682 0.058 Uiso 1 1 calc R U . . .
C64 C 1.0198(5) 0.9716(3) 0.7357(3) 0.0487(17) Uani 1 1 d . . . . .
H64 H 1.0845 0.9996 0.7670 0.058 Uiso 1 1 calc R U . . .
C65 C 0.9288(5) 0.9730(3) 0.7498(3) 0.0459(16) Uani 1 1 d . . . . .
H65 H 0.9296 1.0021 0.7906 0.055 Uiso 1 1 calc R U . . .
C66 C 0.8358(4) 0.9325(3) 0.7052(3) 0.0404(15) Uani 1 1 d . . . . .
H66 H 0.7716 0.9330 0.7150 0.049 Uiso 1 1 calc R U . . .
C67 C 0.8352(5) 0.8907(3) 0.6455(3) 0.0410(16) Uani 1 1 d . . . . .
H67 H 0.7703 0.8629 0.6140 0.049 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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
C13 Se1 C10 87.98(18) . . ?
C14 Se2 C17 88.25(18) . . ?
C19 S1 C3 93.3(2) 2_766 . ?
C8 S2 C5 93.0(2) . . ?
C2 C1 C19 114.8(4) . 2_766 ?
C2 C1 H1 122.6 . . ?
C19 C1 H1 122.6 2_766 . ?
C1 C2 C3 114.8(4) . . ?
C1 C2 H2 122.6 . . ?
C3 C2 H2 122.6 . . ?
C4 C3 C2 133.2(4) . . ?
C4 C3 S1 118.2(3) . . ?
C2 C3 S1 108.6(3) . . ?
C3 C4 C5 126.0(4) . . ?
C3 C4 C20 118.5(4) . . ?
C5 C4 C20 115.5(4) . . ?
C4 C5 C6 125.6(4) . . ?
C4 C5 S2 125.6(3) . . ?
C6 C5 S2 108.8(3) . . ?
C7 C6 C5 114.5(4) . . ?
C7 C6 H6 122.7 . . ?
C5 C6 H6 122.7 . . ?
C6 C7 C8 114.4(4) . . ?
C6 C7 H7 122.8 . . ?
C8 C7 H7 122.8 . . ?
C9 C8 C7 125.9(4) . . ?
C9 C8 S2 124.9(3) . . ?
C7 C8 S2 109.2(3) . . ?
C10 C9 C8 128.3(4) . . ?
C10 C9 C26 116.8(4) . . ?
C8 C9 C26 114.9(4) . . ?
C9 C10 C11 126.3(4) . . ?
C9 C10 Se1 125.4(3) . . ?
C11 C10 Se1 108.3(3) . . ?
C12 C11 C10 116.7(4) . . ?
C12 C11 H11 121.6 . . ?
C10 C11 H11 121.6 . . ?
C11 C12 C13 117.4(4) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 H12 121.3 . . ?
C12 C13 C14 126.7(4) . . ?
C12 C13 Se1 109.6(3) . . ?
C14 C13 Se1 123.7(3) . . ?
C15 C14 C13 125.7(4) . . ?
C15 C14 Se2 109.9(3) . . ?
C13 C14 Se2 124.4(3) . . ?
C16 C15 C14 115.8(4) . . ?
C16 C15 H15 122.1 . . ?
C14 C15 H15 122.1 . . ?
C15 C16 C17 117.3(4) . . ?
C15 C16 H16 121.4 . . ?
C17 C16 H16 121.4 . . ?
C16 C17 C18 125.0(4) . . ?
C16 C17 Se2 108.8(3) . . ?
C18 C17 Se2 126.2(3) . . ?
C19 C18 C17 128.1(4) . . ?
C19 C18 C32 116.5(4) . . ?
C17 C18 C32 115.4(4) . . ?
C18 C19 C1 132.2(4) . 2_766 ?
C18 C19 S1 119.2(3) . 2_766 ?
C1 C19 S1 108.6(3) 2_766 2_766 ?
C25 C20 C21 119.0(4) . . ?
C25 C20 C4 120.1(4) . . ?
C21 C20 C4 120.9(4) . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 120.0(4) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C31 C26 C27 116.6(4) . . ?
C31 C26 C9 121.1(4) . . ?
C27 C26 C9 122.3(4) . . ?
F1 C27 C28 118.2(4) . . ?
F1 C27 C26 119.6(4) . . ?
C28 C27 C26 122.1(5) . . ?
F2 C28 C29 120.5(4) . . ?
F2 C28 C27 119.7(5) . . ?
C29 C28 C27 119.7(5) . . ?
F3 C29 C28 120.1(5) . . ?
F3 C29 C30 119.8(5) . . ?
C28 C29 C30 120.1(4) . . ?
F4 C30 C29 120.4(4) . . ?
F4 C30 C31 119.9(5) . . ?
C29 C30 C31 119.7(5) . . ?
F5 C31 C26 119.9(4) . . ?
F5 C31 C30 118.4(4) . . ?
C26 C31 C30 121.8(5) . . ?
C37 C32 C33 115.4(4) . . ?
C37 C32 C18 123.3(4) . . ?
C33 C32 C18 121.3(4) . . ?
F6 C33 C34 118.3(4) . . ?
F6 C33 C32 119.4(4) . . ?
C34 C33 C32 122.2(5) . . ?
F7 C34 C35 119.5(4) . . ?
F7 C34 C33 120.4(5) . . ?
C35 C34 C33 120.1(4) . . ?
F8 C35 C34 120.2(4) . . ?
F8 C35 C36 119.4(5) . . ?
C34 C35 C36 120.4(4) . . ?
F9 C36 C35 120.1(4) . . ?
F9 C36 C37 121.6(4) . . ?
C35 C36 C37 118.2(5) . . ?
F10 C37 C32 119.0(4) . . ?
F10 C37 C36 117.5(4) . . ?
C32 C37 C36 123.5(4) . . ?
C13' Se1' C10' 87.84(19) . . ?
C14' Se2' C17' 87.98(19) . . ?
C3' S1' C19' 93.0(2) 2_656 . ?
C8' S2' C5' 93.0(2) . . ?
C2' C1' C19' 114.0(4) . 2_656 ?
C2' C1' H1' 123.0 . . ?
C19' C1' H1' 123.0 2_656 . ?
C1' C2' C3' 115.0(4) . . ?
C1' C2' H2' 122.5 . . ?
C3' C2' H2' 122.5 . . ?
C4' C3' C2' 132.4(4) . . ?
C4' C3' S1' 118.8(3) . 2_656 ?
C2' C3' S1' 108.7(3) . 2_656 ?
C3' C4' C5' 126.8(4) . . ?
C3' C4' C20' 116.9(4) . . ?
C5' C4' C20' 116.3(4) . . ?
C4' C5' C6' 124.7(4) . . ?
C4' C5' S2' 126.1(3) . . ?
C6' C5' S2' 109.2(3) . . ?
C7' C6' C5' 114.1(4) . . ?
C7' C6' H6' 122.9 . . ?
C5' C6' H6' 122.9 . . ?
C6' C7' C8' 114.8(4) . . ?
C6' C7' H7' 122.6 . . ?
C8' C7' H7' 122.6 . . ?
C9' C8' C7' 126.2(4) . . ?
C9' C8' S2' 124.9(3) . . ?
C7' C8' S2' 108.9(3) . . ?
C10' C9' C8' 128.8(4) . . ?
C10' C9' C26' 115.2(5) . . ?
C8' C9' C26' 115.8(5) . . ?
C10' C9' C26" 114.4(5) . . ?
C8' C9' C26" 116.7(5) . . ?
C9' C10' C11' 125.8(4) . . ?
C9' C10' Se1' 125.4(3) . . ?
C11' C10' Se1' 108.8(3) . . ?
C12' C11' C10' 117.2(4) . . ?
C12' C11' H11' 121.4 . . ?
C10' C11' H11' 121.4 . . ?
C11' C12' C13' 115.5(4) . . ?
C11' C12' H12' 122.2 . . ?
C13' C12' H12' 122.2 . . ?
C12' C13' C14' 126.2(4) . . ?
C12' C13' Se1' 110.7(3) . . ?
C14' C13' Se1' 123.1(3) . . ?
C15' C14' C13' 127.0(4) . . ?
C15' C14' Se2' 109.5(3) . . ?
C13' C14' Se2' 123.4(3) . . ?
C16' C15' C14' 116.4(4) . . ?
C16' C15' H15' 121.8 . . ?
C14' C15' H15' 121.8 . . ?
C15' C16' C17' 117.1(4) . . ?
C15' C16' H16' 121.5 . . ?
C17' C16' H16' 121.5 . . ?
C16' C17' C18' 124.9(4) . . ?
C16' C17' Se2' 109.0(3) . . ?
C18' C17' Se2' 126.1(3) . . ?
C17' C18' C19' 127.7(4) . . ?
C17' C18' C32' 114.7(4) . . ?
C19' C18' C32' 117.6(4) . . ?
C18' C19' C1' 132.9(4) . 2_656 ?
C18' C19' S1' 117.9(3) . . ?
C1' C19' S1' 109.2(3) 2_656 . ?
C21' C20' C25' 118.5(4) . . ?
C21' C20' C4' 121.0(4) . . ?
C25' C20' C4' 120.5(4) . . ?
C22' C21' C20' 120.3(5) . . ?
C22' C21' H21' 119.9 . . ?
C20' C21' H21' 119.9 . . ?
C23' C22' C21' 120.6(5) . . ?
C23' C22' H22' 119.7 . . ?
C21' C22' H22' 119.7 . . ?
C24' C23' C22' 119.9(5) . . ?
C24' C23' H23' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C23' C24' C25' 120.4(5) . . ?
C23' C24' H24' 119.8 . . ?
C25' C24' H24' 119.8 . . ?
C24' C25' C20' 120.3(5) . . ?
C24' C25' H25' 119.9 . . ?
C20' C25' H25' 119.9 . . ?
C27' C26' C31' 120.0 . . ?
C27' C26' C9' 121.5(8) . . ?
C31' C26' C9' 118.4(8) . . ?
F1' C27' C26' 118.6(8) . . ?
F1' C27' C28' 121.4(8) . . ?
C26' C27' C28' 120.0 . . ?
F2' C28' C29' 122.5(7) . . ?
F2' C28' C27' 117.4(7) . . ?
C29' C28' C27' 120.0 . . ?
F3' C29' C30' 123.0(7) . . ?
F3' C29' C28' 117.0(7) . . ?
C30' C29' C28' 120.0 . . ?
F4' C30' C29' 117.0(7) . . ?
F4' C30' C31' 123.0(7) . . ?
C29' C30' C31' 120.0 . . ?
F5' C31' C30' 116.2(8) . . ?
F5' C31' C26' 123.8(8) . . ?
C30' C31' C26' 120.0 . . ?
C27" C26" C31" 120.0 . . ?
C27" C26" C9' 119.8(7) . . ?
C31" C26" C9' 120.2(7) . . ?
F1" C27" C26" 123.1(7) . . ?
F1" C27" C28" 116.9(7) . . ?
C26" C27" C28" 120.0 . . ?
F2" C28" C29" 118.6(6) . . ?
F2" C28" C27" 121.4(6) . . ?
C29" C28" C27" 120.0 . . ?
F3" C29" C28" 120.0(6) . . ?
F3" C29" C30" 120.0(6) . . ?
C28" C29" C30" 120.0 . . ?
F4" C30" C31" 119.6(6) . . ?
F4" C30" C29" 120.3(6) . . ?
C31" C30" C29" 120.0 . . ?
F5" C31" C30" 119.0(7) . . ?
F5" C31" C26" 120.9(8) . . ?
C30" C31" C26" 120.0 . . ?
C37' C32' C33' 116.8(4) . . ?
C37' C32' C18' 122.5(4) . . ?
C33' C32' C18' 120.7(4) . . ?
F6' C33' C32' 120.2(4) . . ?
F6' C33' C34' 118.3(4) . . ?
C32' C33' C34' 121.5(5) . . ?
F7' C34' C35' 120.4(4) . . ?
F7' C34' C33' 119.9(5) . . ?
C35' C34' C33' 119.6(5) . . ?
F8' C35' C36' 119.9(5) . . ?
F8' C35' C34' 119.1(5) . . ?
C36' C35' C34' 121.0(5) . . ?
F9' C36' C35' 120.6(4) . . ?
F9' C36' C37' 120.6(5) . . ?
C35' C36' C37' 118.8(5) . . ?
F10' C37' C32' 119.2(4) . . ?
F10' C37' C36' 118.5(5) . . ?
C32' C37' C36' 122.3(5) . . ?
C43 C38 C39 119.5(6) . . ?
C43 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 120.7(6) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 119.5(5) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 119.4(5) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 121.0(6) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C38 C43 C42 119.7(5) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C49 C44 C45 120.8(9) . . ?
C49 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 120.4(7) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 121.1(7) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C46 C47 C48 118.3(7) . . ?
C46 C47 H47 120.9 . . ?
C48 C47 H47 120.9 . . ?
C49 C48 C47 119.8(6) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C44 C49 C48 119.7(8) . . ?
C44 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C55 C50 C51 120.1(5) . . ?
C55 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 119.8(5) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C53 C52 C51 120.5(5) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 120.2(5) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C55 119.7(5) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C50 C55 C54 119.7(5) . . ?
C50 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C57 C56 C61 120.5(5) . . ?
C57 C56 H56 119.7 . . ?
C61 C56 H56 119.7 . . ?
C58 C57 C56 119.6(5) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C59 C58 C57 120.4(5) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C58 C59 C60 120.5(5) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C61 119.8(5) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C56 C61 C60 119.2(5) . . ?
C56 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
C67 C62 C63 119.1(5) . . ?
C67 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C64 C63 C62 120.2(6) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C63 121.1(5) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C64 C65 C66 119.6(5) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C65 C66 C67 119.9(5) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C62 C67 C66 120.0(5) . . ?
C62 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
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
Se1 C13 1.897(4) . ?
Se1 C10 1.920(4) . ?
Se2 C14 1.890(4) . ?
Se2 C17 1.905(4) . ?
S1 C19 1.757(4) 2_766 ?
S1 C3 1.768(4) . ?
S2 C8 1.746(4) . ?
S2 C5 1.763(4) . ?
F1 C27 1.341(5) . ?
F2 C28 1.350(5) . ?
F3 C29 1.348(5) . ?
F4 C30 1.346(5) . ?
F5 C31 1.351(5) . ?
F6 C33 1.348(5) . ?
F7 C34 1.353(5) . ?
F8 C35 1.351(5) . ?
F9 C36 1.330(6) . ?
F10 C37 1.348(5) . ?
C1 C2 1.370(6) . ?
C1 C19 1.428(6) 2_766 ?
C1 H1 0.9500 . ?
C2 C3 1.419(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(6) . ?
C4 C5 1.409(6) . ?
C4 C20 1.508(6) . ?
C5 C6 1.414(6) . ?
C6 C7 1.372(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.418(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(6) . ?
C9 C10 1.400(6) . ?
C9 C26 1.505(6) . ?
C10 C11 1.408(6) . ?
C11 C12 1.382(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(6) . ?
C14 C15 1.402(6) . ?
C15 C16 1.390(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.423(6) . ?
C18 C19 1.404(6) . ?
C18 C32 1.496(6) . ?
C19 C1 1.428(6) 2_766 ?
C19 S1 1.757(4) 2_766 ?
C20 C25 1.385(6) . ?
C20 C21 1.405(6) . ?
C21 C22 1.395(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.386(6) . ?
C26 C27 1.387(6) . ?
C27 C28 1.387(6) . ?
C28 C29 1.365(7) . ?
C29 C30 1.372(7) . ?
C30 C31 1.392(6) . ?
C32 C37 1.387(6) . ?
C32 C33 1.391(6) . ?
C33 C34 1.384(6) . ?
C34 C35 1.364(7) . ?
C35 C36 1.376(6) . ?
C36 C37 1.393(6) . ?
Se1' C13' 1.889(5) . ?
Se1' C10' 1.908(4) . ?
Se2' C14' 1.896(4) . ?
Se2' C17' 1.903(4) . ?
S1' C3' 1.758(4) 2_656 ?
S1' C19' 1.760(4) . ?
S2' C8' 1.757(4) . ?
S2' C5' 1.759(4) . ?
F6' C33' 1.343(5) . ?
F7' C34' 1.357(5) . ?
F8' C35' 1.353(5) . ?
F9' C36' 1.336(6) . ?
F10' C37' 1.348(5) . ?
C1' C2' 1.372(6) . ?
C1' C19' 1.423(6) 2_656 ?
C1' H1' 0.9500 . ?
C2' C3' 1.424(6) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.408(6) . ?
C3' S1' 1.758(4) 2_656 ?
C4' C5' 1.416(6) . ?
C4' C20' 1.508(6) . ?
C5' C6' 1.418(6) . ?
C6' C7' 1.376(6) . ?
C6' H6' 0.9500 . ?
C7' C8' 1.419(6) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.403(6) . ?
C9' C10' 1.400(6) . ?
C9' C26' 1.532(7) . ?
C9' C26" 1.541(6) . ?
C10' C11' 1.406(6) . ?
C11' C12' 1.391(6) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.394(6) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.413(6) . ?
C14' C15' 1.403(6) . ?
C15' C16' 1.376(6) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.403(6) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.415(6) . ?
C18' C19' 1.415(6) . ?
C18' C32' 1.502(6) . ?
C19' C1' 1.424(6) 2_656 ?
C20' C21' 1.396(6) . ?
C20' C25' 1.404(7) . ?
C21' C22' 1.389(6) . ?
C21' H21' 0.9500 . ?
C22' C23' 1.377(8) . ?
C22' H22' 0.9500 . ?
C23' C24' 1.374(7) . ?
C23' H23' 0.9500 . ?
C24' C25' 1.391(6) . ?
C24' H24' 0.9500 . ?
C25' H25' 0.9500 . ?
C26' C27' 1.3900 . ?
C26' C31' 1.3900 . ?
C27' F1' 1.325(11) . ?
C27' C28' 1.3900 . ?
C28' F2' 1.346(10) . ?
C28' C29' 1.3900 . ?
C29' F3' 1.345(8) . ?
C29' C30' 1.3900 . ?
C30' F4' 1.358(11) . ?
C30' C31' 1.3900 . ?
C31' F5' 1.322(11) . ?
C26" C27" 1.3900 . ?
C26" C31" 1.3900 . ?
C27" F1" 1.318(10) . ?
C27" C28" 1.3900 . ?
C28" F2" 1.356(10) . ?
C28" C29" 1.3900 . ?
C29" F3" 1.364(7) . ?
C29" C30" 1.3900 . ?
C30" F4" 1.319(10) . ?
C30" C31" 1.3900 . ?
C31" F5" 1.323(11) . ?
C32' C37' 1.385(7) . ?
C32' C33' 1.389(6) . ?
C33' C34' 1.392(6) . ?
C34' C35' 1.367(7) . ?
C35' C36' 1.366(7) . ?
C36' C37' 1.395(6) . ?
C38 C43 1.363(8) . ?
C38 C39 1.388(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.364(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.373(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.363(7) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.356(10) . ?
C44 C45 1.360(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.364(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.363(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.413(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.384(10) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.372(7) . ?
C50 C51 1.376(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.374(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.364(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.371(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.394(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.376(8) . ?
C56 C61 1.376(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.364(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.365(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.372(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.381(7) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C67 1.364(8) . ?
C62 C63 1.372(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.358(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.349(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.363(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.386(7) . ?
C66 H66 0.9500 . ?
C67 H67 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
C19 C1 C2 C3 0.9(6) 2_766 . . . ?
C1 C2 C3 C4 178.2(5) . . . . ?
C1 C2 C3 S1 -0.5(5) . . . . ?
C19 S1 C3 C4 -178.9(4) 2_766 . . . ?
C19 S1 C3 C2 0.0(3) 2_766 . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
S1 C3 C4 C5 177.9(4) . . . . ?
C2 C3 C4 C20 -178.6(5) . . . . ?
S1 C3 C4 C20 0.1(6) . . . . ?
C3 C4 C5 C6 169.4(5) . . . . ?
C20 C4 C5 C6 -12.8(7) . . . . ?
C3 C4 C5 S2 -10.6(7) . . . . ?
C20 C4 C5 S2 167.3(3) . . . . ?
C8 S2 C5 C4 -179.2(4) . . . . ?
C8 S2 C5 C6 0.8(4) . . . . ?
C4 C5 C6 C7 179.9(4) . . . . ?
S2 C5 C6 C7 -0.1(5) . . . . ?
C5 C6 C7 C8 -0.9(6) . . . . ?
C6 C7 C8 C9 -177.6(4) . . . . ?
C6 C7 C8 S2 1.5(5) . . . . ?
C5 S2 C8 C9 177.8(4) . . . . ?
C5 S2 C8 C7 -1.3(3) . . . . ?
C7 C8 C9 C10 -178.2(5) . . . . ?
S2 C8 C9 C10 2.9(7) . . . . ?
C7 C8 C9 C26 2.6(7) . . . . ?
S2 C8 C9 C26 -176.4(3) . . . . ?
C8 C9 C10 C11 178.9(5) . . . . ?
C26 C9 C10 C11 -1.8(7) . . . . ?
C8 C9 C10 Se1 -1.8(7) . . . . ?
C26 C9 C10 Se1 177.4(3) . . . . ?
C9 C10 C11 C12 -179.6(4) . . . . ?
Se1 C10 C11 C12 1.0(5) . . . . ?
C10 C11 C12 C13 0.1(7) . . . . ?
C11 C12 C13 C14 178.4(4) . . . . ?
C11 C12 C13 Se1 -1.2(6) . . . . ?
C10 Se1 C13 C12 1.4(3) . . . . ?
C10 Se1 C13 C14 -178.2(4) . . . . ?
C12 C13 C14 C15 4.5(8) . . . . ?
Se1 C13 C14 C15 -175.9(4) . . . . ?
C12 C13 C14 Se2 -174.9(4) . . . . ?
Se1 C13 C14 Se2 4.7(6) . . . . ?
C17 Se2 C14 C15 -0.9(3) . . . . ?
C17 Se2 C14 C13 178.5(4) . . . . ?
C13 C14 C15 C16 -178.4(4) . . . . ?
Se2 C14 C15 C16 1.0(5) . . . . ?
C14 C15 C16 C17 -0.6(6) . . . . ?
C15 C16 C17 C18 178.8(4) . . . . ?
C15 C16 C17 Se2 -0.2(5) . . . . ?
C16 C17 C18 C19 176.4(5) . . . . ?
Se2 C17 C18 C19 -4.9(7) . . . . ?
C16 C17 C18 C32 -3.3(7) . . . . ?
Se2 C17 C18 C32 175.4(3) . . . . ?
C17 C18 C19 C1 -7.5(8) . . . 2_766 ?
C32 C18 C19 C1 172.3(4) . . . 2_766 ?
C17 C18 C19 S1 175.9(4) . . . 2_766 ?
C32 C18 C19 S1 -4.4(6) . . . 2_766 ?
C3 C4 C20 C25 106.5(5) . . . . ?
C5 C4 C20 C25 -71.6(6) . . . . ?
C3 C4 C20 C21 -74.2(6) . . . . ?
C5 C4 C20 C21 107.8(5) . . . . ?
C25 C20 C21 C22 0.7(6) . . . . ?
C4 C20 C21 C22 -178.7(4) . . . . ?
C20 C21 C22 C23 -2.6(7) . . . . ?
C21 C22 C23 C24 2.1(7) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C21 C20 C25 C24 1.6(6) . . . . ?
C4 C20 C25 C24 -179.0(4) . . . . ?
C23 C24 C25 C20 -2.2(7) . . . . ?
C10 C9 C26 C31 85.6(5) . . . . ?
C8 C9 C26 C31 -95.0(5) . . . . ?
C10 C9 C26 C27 -95.3(5) . . . . ?
C8 C9 C26 C27 84.0(5) . . . . ?
C31 C26 C27 F1 -179.2(4) . . . . ?
C9 C26 C27 F1 1.7(6) . . . . ?
C31 C26 C27 C28 0.4(6) . . . . ?
C9 C26 C27 C28 -178.7(4) . . . . ?
F1 C27 C28 F2 1.6(6) . . . . ?
C26 C27 C28 F2 -178.0(4) . . . . ?
F1 C27 C28 C29 -179.8(4) . . . . ?
C26 C27 C28 C29 0.5(7) . . . . ?
F2 C28 C29 F3 -0.7(7) . . . . ?
C27 C28 C29 F3 -179.2(4) . . . . ?
F2 C28 C29 C30 177.4(4) . . . . ?
C27 C28 C29 C30 -1.1(7) . . . . ?
F3 C29 C30 F4 -1.4(7) . . . . ?
C28 C29 C30 F4 -179.5(4) . . . . ?
F3 C29 C30 C31 178.9(4) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C27 C26 C31 F5 -179.9(4) . . . . ?
C9 C26 C31 F5 -0.8(6) . . . . ?
C27 C26 C31 C30 -0.7(7) . . . . ?
C9 C26 C31 C30 178.4(4) . . . . ?
F4 C30 C31 F5 -0.4(7) . . . . ?
C29 C30 C31 F5 179.3(4) . . . . ?
F4 C30 C31 C26 -179.5(4) . . . . ?
C29 C30 C31 C26 0.1(7) . . . . ?
C19 C18 C32 C37 112.1(5) . . . . ?
C17 C18 C32 C37 -68.1(6) . . . . ?
C19 C18 C32 C33 -67.0(6) . . . . ?
C17 C18 C32 C33 112.8(5) . . . . ?
C37 C32 C33 F6 177.4(4) . . . . ?
C18 C32 C33 F6 -3.4(6) . . . . ?
C37 C32 C33 C34 -3.5(6) . . . . ?
C18 C32 C33 C34 175.7(4) . . . . ?
F6 C33 C34 F7 2.1(6) . . . . ?
C32 C33 C34 F7 -177.0(4) . . . . ?
F6 C33 C34 C35 -177.6(4) . . . . ?
C32 C33 C34 C35 3.3(7) . . . . ?
F7 C34 C35 F8 -0.8(7) . . . . ?
C33 C34 C35 F8 178.9(4) . . . . ?
F7 C34 C35 C36 -179.7(4) . . . . ?
C33 C34 C35 C36 0.0(7) . . . . ?
F8 C35 C36 F9 -0.9(7) . . . . ?
C34 C35 C36 F9 178.0(4) . . . . ?
F8 C35 C36 C37 178.4(4) . . . . ?
C34 C35 C36 C37 -2.7(7) . . . . ?
C33 C32 C37 F10 -179.6(4) . . . . ?
C18 C32 C37 F10 1.3(6) . . . . ?
C33 C32 C37 C36 0.6(7) . . . . ?
C18 C32 C37 C36 -178.6(4) . . . . ?
F9 C36 C37 F10 1.9(7) . . . . ?
C35 C36 C37 F10 -177.4(4) . . . . ?
F9 C36 C37 C32 -178.3(4) . . . . ?
C35 C36 C37 C32 2.4(7) . . . . ?
C19' C1' C2' C3' -1.0(6) 2_656 . . . ?
C1' C2' C3' C4' -175.6(5) . . . . ?
C1' C2' C3' S1' 1.4(5) . . . 2_656 ?
C2' C3' C4' C5' -3.2(9) . . . . ?
S1' C3' C4' C5' -180.0(4) 2_656 . . . ?
C2' C3' C4' C20' 174.6(5) . . . . ?
S1' C3' C4' C20' -2.2(6) 2_656 . . . ?
C3' C4' C5' C6' -177.5(5) . . . . ?
C20' C4' C5' C6' 4.7(7) . . . . ?
C3' C4' C5' S2' 1.8(7) . . . . ?
C20' C4' C5' S2' -176.0(3) . . . . ?
C8' S2' C5' C4' -178.8(4) . . . . ?
C8' S2' C5' C6' 0.6(4) . . . . ?
C4' C5' C6' C7' 178.8(4) . . . . ?
S2' C5' C6' C7' -0.6(5) . . . . ?
C5' C6' C7' C8' 0.3(6) . . . . ?
C6' C7' C8' C9' 179.7(5) . . . . ?
C6' C7' C8' S2' 0.1(5) . . . . ?
C5' S2' C8' C9' -180.0(4) . . . . ?
C5' S2' C8' C7' -0.4(3) . . . . ?
C7' C8' C9' C10' -179.8(5) . . . . ?
S2' C8' C9' C10' -0.3(7) . . . . ?
C7' C8' C9' C26' 4.7(9) . . . . ?
S2' C8' C9' C26' -175.8(6) . . . . ?
C7' C8' C9' C26" -4.2(8) . . . . ?
S2' C8' C9' C26" 175.3(6) . . . . ?
C8' C9' C10' C11' -179.1(5) . . . . ?
C26' C9' C10' C11' -3.6(9) . . . . ?
C26" C9' C10' C11' 5.2(8) . . . . ?
C8' C9' C10' Se1' 0.4(7) . . . . ?
C26' C9' C10' Se1' 175.9(6) . . . . ?
C26" C9' C10' Se1' -175.3(6) . . . . ?
C9' C10' C11' C12' 178.6(5) . . . . ?
Se1' C10' C11' C12' -0.9(6) . . . . ?
C10' C11' C12' C13' 0.7(7) . . . . ?
C11' C12' C13' C14' 180.0(4) . . . . ?
C11' C12' C13' Se1' -0.1(6) . . . . ?
C10' Se1' C13' C12' -0.4(4) . . . . ?
C10' Se1' C13' C14' 179.6(4) . . . . ?
C12' C13' C14' C15' 3.2(8) . . . . ?
Se1' C13' C14' C15' -176.7(4) . . . . ?
C12' C13' C14' Se2' -176.7(4) . . . . ?
Se1' C13' C14' Se2' 3.3(6) . . . . ?
C17' Se2' C14' C15' -0.9(3) . . . . ?
C17' Se2' C14' C13' 179.0(4) . . . . ?
C13' C14' C15' C16' -178.7(4) . . . . ?
Se2' C14' C15' C16' 1.2(5) . . . . ?
C14' C15' C16' C17' -0.9(6) . . . . ?
C15' C16' C17' C18' 179.2(4) . . . . ?
C15' C16' C17' Se2' 0.1(5) . . . . ?
C16' C17' C18' C19' 175.4(5) . . . . ?
Se2' C17' C18' C19' -5.6(7) . . . . ?
C16' C17' C18' C32' -5.1(7) . . . . ?
Se2' C17' C18' C32' 173.8(3) . . . . ?
C17' C18' C19' C1' 1.4(9) . . . 2_656 ?
C32' C18' C19' C1' -178.0(5) . . . 2_656 ?
C17' C18' C19' S1' -178.8(4) . . . . ?
C32' C18' C19' S1' 1.7(6) . . . . ?
C3' S1' C19' C18' 179.6(4) 2_656 . . . ?
C3' S1' C19' C1' -0.6(4) 2_656 . . 2_656 ?
C3' C4' C20' C21' 72.5(6) . . . . ?
C5' C4' C20' C21' -109.5(5) . . . . ?
C3' C4' C20' C25' -104.9(5) . . . . ?
C5' C4' C20' C25' 73.2(6) . . . . ?
C25' C20' C21' C22' -1.3(7) . . . . ?
C4' C20' C21' C22' -178.6(4) . . . . ?
C20' C21' C22' C23' 1.2(8) . . . . ?
C21' C22' C23' C24' -0.3(8) . . . . ?
C22' C23' C24' C25' -0.6(7) . . . . ?
C23' C24' C25' C20' 0.5(7) . . . . ?
C21' C20' C25' C24' 0.4(7) . . . . ?
C4' C20' C25' C24' 177.8(4) . . . . ?
C10' C9' C26' C27' 103.8(6) . . . . ?
C8' C9' C26' C27' -80.1(8) . . . . ?
C10' C9' C26' C31' -74.0(6) . . . . ?
C8' C9' C26' C31' 102.1(6) . . . . ?
C31' C26' C27' F1' 178.3(8) . . . . ?
C9' C26' C27' F1' 0.5(8) . . . . ?
C31' C26' C27' C28' 0.0 . . . . ?
C9' C26' C27' C28' -177.8(8) . . . . ?
F1' C27' C28' F2' -1.7(8) . . . . ?
C26' C27' C28' F2' 176.5(7) . . . . ?
F1' C27' C28' C29' -178.2(8) . . . . ?
C26' C27' C28' C29' 0.0 . . . . ?
F2' C28' C29' F3' 3.2(8) . . . . ?
C27' C28' C29' F3' 179.5(7) . . . . ?
F2' C28' C29' C30' -176.3(8) . . . . ?
C27' C28' C29' C30' 0.0 . . . . ?
F3' C29' C30' F4' 0.7(9) . . . . ?
C28' C29' C30' F4' -179.8(8) . . . . ?
F3' C29' C30' C31' -179.5(8) . . . . ?
C28' C29' C30' C31' 0.0 . . . . ?
F4' C30' C31' F5' -1.0(9) . . . . ?
C29' C30' C31' F5' 179.2(10) . . . . ?
F4' C30' C31' C26' 179.8(8) . . . . ?
C29' C30' C31' C26' 0.0 . . . . ?
C27' C26' C31' F5' -179.2(10) . . . . ?
C9' C26' C31' F5' -1.3(8) . . . . ?
C27' C26' C31' C30' 0.0 . . . . ?
C9' C26' C31' C30' 177.9(8) . . . . ?
C10' C9' C26" C27" 93.3(6) . . . . ?
C8' C9' C26" C27" -83.0(7) . . . . ?
C10' C9' C26" C31" -85.7(6) . . . . ?
C8' C9' C26" C31" 98.0(6) . . . . ?
C31" C26" C27" F1" 179.4(9) . . . . ?
C9' C26" C27" F1" 0.4(8) . . . . ?
C31" C26" C27" C28" 0.0 . . . . ?
C9' C26" C27" C28" -179.0(8) . . . . ?
F1" C27" C28" F2" -1.0(8) . . . . ?
C26" C27" C28" F2" 178.4(7) . . . . ?
F1" C27" C28" C29" -179.4(8) . . . . ?
C26" C27" C28" C29" 0.0 . . . . ?
F2" C28" C29" F3" 1.0(8) . . . . ?
C27" C28" C29" F3" 179.4(7) . . . . ?
F2" C28" C29" C30" -178.5(7) . . . . ?
C27" C28" C29" C30" 0.0 . . . . ?
F3" C29" C30" F4" -2.5(8) . . . . ?
C28" C29" C30" F4" 177.0(8) . . . . ?
F3" C29" C30" C31" -179.4(7) . . . . ?
C28" C29" C30" C31" 0.0 . . . . ?
F4" C30" C31" F5" -0.2(8) . . . . ?
C29" C30" C31" F5" 176.8(9) . . . . ?
F4" C30" C31" C26" -177.0(8) . . . . ?
C29" C30" C31" C26" 0.0 . . . . ?
C27" C26" C31" F5" -176.7(9) . . . . ?
C9' C26" C31" F5" 2.3(8) . . . . ?
C27" C26" C31" C30" 0.0 . . . . ?
C9' C26" C31" C30" 179.0(8) . . . . ?
C17' C18' C32' C37' 83.6(5) . . . . ?
C19' C18' C32' C37' -96.9(6) . . . . ?
C17' C18' C32' C33' -95.0(5) . . . . ?
C19' C18' C32' C33' 84.5(6) . . . . ?
C37' C32' C33' F6' -177.8(4) . . . . ?
C18' C32' C33' F6' 0.9(7) . . . . ?
C37' C32' C33' C34' -0.2(7) . . . . ?
C18' C32' C33' C34' 178.5(4) . . . . ?
F6' C33' C34' F7' -0.2(7) . . . . ?
C32' C33' C34' F7' -177.8(4) . . . . ?
F6' C33' C34' C35' 177.4(5) . . . . ?
C32' C33' C34' C35' -0.3(8) . . . . ?
F7' C34' C35' F8' -1.1(7) . . . . ?
C33' C34' C35' F8' -178.6(4) . . . . ?
F7' C34' C35' C36' 177.6(4) . . . . ?
C33' C34' C35' C36' 0.1(8) . . . . ?
F8' C35' C36' F9' -1.9(7) . . . . ?
C34' C35' C36' F9' 179.4(5) . . . . ?
F8' C35' C36' C37' 179.3(4) . . . . ?
C34' C35' C36' C37' 0.6(8) . . . . ?
C33' C32' C37' F10' -179.9(4) . . . . ?
C18' C32' C37' F10' 1.4(6) . . . . ?
C33' C32' C37' C36' 1.0(7) . . . . ?
C18' C32' C37' C36' -177.7(4) . . . . ?
F9' C36' C37' F10' 0.9(7) . . . . ?
C35' C36' C37' F10' 179.7(4) . . . . ?
F9' C36' C37' C32' -180.0(4) . . . . ?
C35' C36' C37' C32' -1.2(7) . . . . ?
C43 C38 C39 C40 -1.6(11) . . . . ?
C38 C39 C40 C41 2.6(10) . . . . ?
C39 C40 C41 C42 -0.7(10) . . . . ?
C40 C41 C42 C43 -2.2(10) . . . . ?
C39 C38 C43 C42 -1.4(10) . . . . ?
C41 C42 C43 C38 3.3(10) . . . . ?
C49 C44 C45 C46 -0.2(10) . . . . ?
C44 C45 C46 C47 -0.3(10) . . . . ?
C45 C46 C47 C48 0.7(9) . . . . ?
C46 C47 C48 C49 -0.5(9) . . . . ?
C45 C44 C49 C48 0.4(10) . . . . ?
C47 C48 C49 C44 0.0(10) . . . . ?
C55 C50 C51 C52 -1.7(9) . . . . ?
C50 C51 C52 C53 2.1(8) . . . . ?
C51 C52 C53 C54 -2.3(9) . . . . ?
C52 C53 C54 C55 2.1(9) . . . . ?
C51 C50 C55 C54 1.5(9) . . . . ?
C53 C54 C55 C50 -1.7(9) . . . . ?
C61 C56 C57 C58 -0.7(9) . . . . ?
C56 C57 C58 C59 0.0(8) . . . . ?
C57 C58 C59 C60 0.7(8) . . . . ?
C58 C59 C60 C61 -0.7(8) . . . . ?
C57 C56 C61 C60 0.7(8) . . . . ?
C59 C60 C61 C56 0.0(8) . . . . ?
C67 C62 C63 C64 0.7(8) . . . . ?
C62 C63 C64 C65 -0.5(9) . . . . ?
C63 C64 C65 C66 0.4(9) . . . . ?
C64 C65 C66 C67 -0.5(8) . . . . ?
C63 C62 C67 C66 -0.8(8) . . . . ?
C65 C66 C67 C62 0.7(8) . . . . ?
