#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:51:00 +0300 (Fri, 05 May 2023) $
#$Revision: 283372 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/84/1568464.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_1568464
loop_
_publ_author_name
'Mang, André'
'Rotthowe, Nils'
'Beltako, Katawoura'
'Linseis, Michael'
'Pauly, Fabian'
'Winter, Rainer F.'
_publ_section_title
;
 Single-molecule conductance studies on quasi- and metallaaromatic
 dibenzoylmethane coordination compounds and their aromatic analogs.
;
_journal_issue                   11
_journal_name_full               Nanoscale
_journal_page_first              5305
_journal_page_last               5316
_journal_paper_doi               10.1039/d2nr05670d
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         '2(C29 H15 B F10 O2 S2), C7 H16'
_chemical_formula_sum            'C65 H46 B2 F20 O4 S4'
_chemical_formula_weight         1420.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-03
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2022-03-24 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.172(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7932(6)
_cell_length_b                   21.5764(9)
_cell_length_c                   32.252(2)
_cell_measurement_reflns_used    21299
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      1.86
_cell_volume                     6094.1(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_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_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
 360 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.1129
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            53375
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         1.888
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.9769
_exptl_absorpt_correction_T_min  0.9112
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       needle
_exptl_crystal_F_000             2888
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: heptane'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00137(12)
_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   0.828
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         15200
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0515
_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)+(0.0505P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6459
_reflns_number_total             15200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nr05670d2.cif
_cod_data_source_block           ambw03
_cod_depositor_comments
'Adding full bibliography for 1568461--1568464.cif.'
_cod_original_cell_volume        6094.1(7)
_cod_database_code               1568464
_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   0.974
_shelx_estimated_absorpt_t_min   0.900
_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
 C66-C67 = C67-C68 = C68-C69 = C69-C70 = C70-C71 = C71-C72
 1.52 with sigma of 0.02
 C65-C64 = C64-C63 = C63-C62 = C62-C61 = C61-C60 = C60-C59
 1.52 with sigma of 0.02
 C67-C69 = C69-C71
 2.55 with sigma of 0.04
 C68-C70 = C70-C72
 2.54 with sigma of 0.04
 C66-C68
 2.53 with sigma of 0.04
 C64-C62 = C62-C60
 2.55 with sigma of 0.04
 C63-C61 = C61-C59
 2.54 with sigma of 0.04
 C65-C63
 2.53 with sigma of 0.04
 C66-C67 \\sim C67-C68 \\sim C68-C69 \\sim C69-C70 \\sim C70-C71 \\sim C71-C72
 with sigma of 0.02
 C66-C68 \\sim C68-C70 \\sim C67-C69 \\sim C69-C71 \\sim C70-C72
 with sigma of 0.02
 C65-C63 \\sim C63-C61 \\sim C64-C62 \\sim C62-C60 \\sim C61-C59
 with sigma of 0.02
 C65-C64 \\sim C64-C63 \\sim C63-C62 \\sim C62-C61 \\sim C61-C60 \\sim C60-C59
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C66, C67, C68, C69, C70, C71, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C59, C60, C61, C62, C63, C64, C65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5) C60(0.5) H60A(0.5)
 H60B(0.5) C61(0.5) H61A(0.5) H61B(0.5) C62(0.5) H62A(0.5) H62B(0.5) C63(0.5)
 H63A(0.5) H63B(0.5) C64(0.5) H64A(0.5) H64B(0.5) C65(0.5) H65A(0.5) H65B(0.5)
 H65C(0.5) C66(0.5) H66A(0.5) H66B(0.5) H66C(0.5) C67(0.5) H67A(0.5) H67B(0.5)
 C68(0.5) H68A(0.5) H68B(0.5) C69(0.5) H69A(0.5) H69B(0.5) C70(0.5) H70A(0.5)
 H70B(0.5) C71(0.5) H71A(0.5) H71B(0.5) C72(0.5) H72A(0.5) H72B(0.5) H72C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,
 H64B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
 C71(H71A,H71B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C15(H15),
 C16(H16), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C41(H41), C42(H42),
  C44(H44), C45(H45)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C30(H30A,H30B,H30C), C46(H46A,H46B,
 H46C), C59(H59A,H59B,H59C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C72(H72A,
 H72B,H72C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.35997(11) 0.26094(4) 0.86069(3) 0.0520(2) Uani 1 1 d . . . . .
S2 S -0.63934(10) 0.60420(4) 0.63889(2) 0.0409(2) Uani 1 1 d . . . . .
F1 F 0.2128(2) 0.58797(9) 0.89780(6) 0.0510(5) Uani 1 1 d . . . . .
F2 F 0.4632(2) 0.64582(9) 0.87681(7) 0.0618(6) Uani 1 1 d . . . . .
F3 F 0.4520(2) 0.71705(9) 0.80689(7) 0.0556(5) Uani 1 1 d . . . . .
F4 F 0.1846(2) 0.72765(8) 0.75757(6) 0.0510(5) Uani 1 1 d . . . . .
F5 F -0.0657(2) 0.67068(8) 0.77781(5) 0.0415(4) Uani 1 1 d . . . . .
F6 F -0.0717(2) 0.54388(9) 0.94527(5) 0.0488(5) Uani 1 1 d . . . . .
F7 F -0.1703(3) 0.60810(10) 1.00826(5) 0.0632(6) Uani 1 1 d . . . . .
F8 F -0.3066(3) 0.71956(11) 0.99509(6) 0.0729(7) Uani 1 1 d . . . . .
F9 F -0.3333(3) 0.77017(9) 0.91696(6) 0.0615(6) Uani 1 1 d . . . . .
F10 F -0.2231(2) 0.70909(8) 0.85381(5) 0.0420(4) Uani 1 1 d . . . . .
O1 O -0.0424(2) 0.52429(9) 0.86487(6) 0.0338(5) Uani 1 1 d . . . . .
O2 O -0.2192(2) 0.58857(9) 0.82214(6) 0.0331(5) Uani 1 1 d . . . . .
C1 C 0.4576(5) 0.26591(19) 0.91147(11) 0.0616(11) Uani 1 1 d . . . . .
H1A H 0.520950 0.303348 0.913447 0.092 Uiso 1 1 calc R U . . .
H1B H 0.522617 0.229331 0.916646 0.092 Uiso 1 1 calc R U . . .
H1C H 0.382928 0.267788 0.932227 0.092 Uiso 1 1 calc R U . . .
C2 C 0.2452(4) 0.32696(14) 0.85649(10) 0.0396(8) Uani 1 1 d . . . . .
C3 C 0.2374(4) 0.37244(14) 0.88729(10) 0.0385(7) Uani 1 1 d . . . . .
H3 H 0.296510 0.368088 0.913274 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1442(4) 0.42353(15) 0.88004(9) 0.0391(8) Uani 1 1 d . . . . .
H4 H 0.139436 0.454063 0.901103 0.047 Uiso 1 1 calc R U . . .
C5 C 0.0569(3) 0.43067(14) 0.84207(9) 0.0341(7) Uani 1 1 d . . . . .
C6 C 0.0614(4) 0.38409(14) 0.81162(9) 0.0361(7) Uani 1 1 d . . . . .
H6 H -0.000010 0.387740 0.785959 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1542(4) 0.33356(15) 0.81891(10) 0.0409(8) Uani 1 1 d . . . . .
H7 H 0.156766 0.302496 0.798105 0.049 Uiso 1 1 calc R U . . .
C8 C -0.0314(3) 0.48695(13) 0.83313(9) 0.0330(7) Uani 1 1 d . . . . .
C9 C -0.1022(3) 0.50241(13) 0.79399(9) 0.0338(7) Uani 1 1 d . . . . .
H9 H -0.078353 0.480255 0.769959 0.041 Uiso 1 1 calc R U . . .
C10 C -0.2080(3) 0.55049(14) 0.79048(9) 0.0339(7) Uani 1 1 d . . . . .
C11 C -0.3132(3) 0.56186(14) 0.75361(8) 0.0315(7) Uani 1 1 d . . . . .
C12 C -0.3945(3) 0.61789(14) 0.74927(9) 0.0350(7) Uani 1 1 d . . . . .
H12 H -0.381961 0.648225 0.770659 0.042 Uiso 1 1 calc R U . . .
C13 C -0.4919(4) 0.62919(15) 0.71439(9) 0.0369(7) Uani 1 1 d . . . . .
H13 H -0.546418 0.667234 0.712123 0.044 Uiso 1 1 calc R U . . .
C14 C -0.5127(3) 0.58581(14) 0.68209(9) 0.0351(7) Uani 1 1 d . . . . .
C15 C -0.4309(3) 0.52989(14) 0.68636(9) 0.0354(7) Uani 1 1 d . . . . .
H15 H -0.442689 0.499798 0.664808 0.043 Uiso 1 1 calc R U . . .
C16 C -0.3338(3) 0.51820(14) 0.72142(9) 0.0332(7) Uani 1 1 d . . . . .
H16 H -0.280105 0.479986 0.723821 0.040 Uiso 1 1 calc R U . . .
C17 C -0.6286(4) 0.53767(15) 0.60591(10) 0.0460(8) Uani 1 1 d . . . . .
H17A H -0.700410 0.542598 0.581075 0.069 Uiso 1 1 calc R U . . .
H17B H -0.654964 0.500388 0.621082 0.069 Uiso 1 1 calc R U . . .
H17C H -0.524625 0.533674 0.597570 0.069 Uiso 1 1 calc R U . . .
C18 C 0.0607(3) 0.62553(14) 0.83861(9) 0.0338(7) Uani 1 1 d . . . . .
C19 C 0.2004(4) 0.62213(14) 0.86226(9) 0.0393(7) Uani 1 1 d . . . . .
C20 C 0.3318(4) 0.65139(15) 0.85223(11) 0.0434(8) Uani 1 1 d . . . . .
C21 C 0.3254(4) 0.68698(14) 0.81689(11) 0.0411(8) Uani 1 1 d . . . . .
C22 C 0.1917(4) 0.69265(14) 0.79223(10) 0.0390(8) Uani 1 1 d . . . . .
C23 C 0.0627(4) 0.66240(14) 0.80347(9) 0.0345(7) Uani 1 1 d . . . . .
C24 C -0.1446(3) 0.62362(14) 0.89585(9) 0.0351(7) Uani 1 1 d . . . . .
C25 C -0.1336(4) 0.60036(15) 0.93636(9) 0.0406(8) Uani 1 1 d . . . . .
C26 C -0.1849(4) 0.63231(17) 0.96957(9) 0.0470(9) Uani 1 1 d . . . . .
C27 C -0.2528(4) 0.68888(17) 0.96310(10) 0.0511(9) Uani 1 1 d . . . . .
C28 C -0.2650(4) 0.71463(16) 0.92361(10) 0.0444(8) Uani 1 1 d . . . . .
C29 C -0.2098(4) 0.68206(14) 0.89169(9) 0.0372(7) Uani 1 1 d . . . . .
B1 B -0.0875(4) 0.59006(16) 0.85520(10) 0.0322(8) Uani 1 1 d . . . . .
S3 S 0.61612(10) 0.41467(4) 0.85416(2) 0.0455(2) Uani 1 1 d . . . . .
S4 S -0.38118(11) 0.76213(4) 0.62457(3) 0.0545(3) Uani 1 1 d . . . . .
F11 F 0.0533(2) 0.34649(8) 0.71662(5) 0.0405(4) Uani 1 1 d . . . . .
F12 F -0.1896(2) 0.28675(8) 0.73948(6) 0.0491(5) Uani 1 1 d . . . . .
F13 F -0.4663(2) 0.29920(9) 0.69480(7) 0.0577(6) Uani 1 1 d . . . . .
F14 F -0.4951(2) 0.37544(9) 0.62710(7) 0.0617(6) Uani 1 1 d . . . . .
F15 F -0.2528(2) 0.43622(8) 0.60371(6) 0.0472(5) Uani 1 1 d . . . . .
F16 F 0.1946(2) 0.31130(8) 0.64230(5) 0.0433(4) Uani 1 1 d . . . . .
F17 F 0.2824(3) 0.24636(10) 0.57807(6) 0.0790(8) Uani 1 1 d . . . . .
F18 F 0.2402(4) 0.29389(11) 0.49939(7) 0.1195(13) Uani 1 1 d . . . . .
F19 F 0.1172(4) 0.40800(10) 0.48712(6) 0.0959(10) Uani 1 1 d . . . . .
F20 F 0.0308(2) 0.47407(8) 0.55022(5) 0.0520(5) Uani 1 1 d . . . . .
O3 O 0.1914(2) 0.43382(9) 0.67291(6) 0.0335(5) Uani 1 1 d . . . . .
O4 O 0.0113(2) 0.49622(9) 0.63028(6) 0.0330(5) Uani 1 1 d . . . . .
C30 C 0.6043(4) 0.47844(18) 0.88929(10) 0.0554(10) Uani 1 1 d . . . . .
H30A H 0.629377 0.516988 0.875351 0.083 Uiso 1 1 calc R U . . .
H30B H 0.676696 0.472079 0.913856 0.083 Uiso 1 1 calc R U . . .
H30C H 0.500449 0.481137 0.897899 0.083 Uiso 1 1 calc R U . . .
C31 C 0.4898(4) 0.43567(16) 0.81144(9) 0.0383(7) Uani 1 1 d . . . . .
C32 C 0.4701(4) 0.39302(15) 0.77822(9) 0.0404(8) Uani 1 1 d . . . . .
H32 H 0.525288 0.355118 0.779661 0.048 Uiso 1 1 calc R U . . .
C33 C 0.3713(4) 0.40601(15) 0.74372(9) 0.0374(7) Uani 1 1 d . . . . .
H33 H 0.358903 0.376732 0.721681 0.045 Uiso 1 1 calc R U . . .
C34 C 0.2887(3) 0.46170(14) 0.74054(9) 0.0330(7) Uani 1 1 d . . . . .
C35 C 0.3100(3) 0.50404(15) 0.77348(9) 0.0358(7) Uani 1 1 d . . . . .
H35 H 0.255998 0.542220 0.771787 0.043 Uiso 1 1 calc R U . . .
C36 C 0.4078(4) 0.49145(15) 0.80834(9) 0.0377(7) Uani 1 1 d . . . . .
H36 H 0.419722 0.520756 0.830370 0.045 Uiso 1 1 calc R U . . .
C37 C 0.1818(4) 0.47315(14) 0.70402(9) 0.0346(7) Uani 1 1 d . . . . .
C38 C 0.0779(4) 0.52147(14) 0.70018(9) 0.0361(7) Uani 1 1 d . . . . .
H38 H 0.057476 0.545083 0.723914 0.043 Uiso 1 1 calc R U . . .
C39 C 0.0035(3) 0.53525(14) 0.66136(9) 0.0331(7) Uani 1 1 d . . . . .
C40 C -0.0852(3) 0.59154(13) 0.65097(9) 0.0325(7) Uani 1 1 d . . . . .
C41 C -0.1711(4) 0.59599(14) 0.61307(9) 0.0356(7) Uani 1 1 d . . . . .
H41 H -0.167592 0.563423 0.593356 0.043 Uiso 1 1 calc R U . . .
C42 C -0.2622(4) 0.64721(14) 0.60339(9) 0.0370(7) Uani 1 1 d . . . . .
H42 H -0.319725 0.649689 0.577062 0.044 Uiso 1 1 calc R U . . .
C43 C -0.2700(4) 0.69548(14) 0.63224(10) 0.0387(7) Uani 1 1 d . . . . .
C44 C -0.1816(4) 0.69134(15) 0.67047(10) 0.0419(8) Uani 1 1 d . . . . .
H44 H -0.185107 0.723871 0.690214 0.050 Uiso 1 1 calc R U . . .
C45 C -0.0895(4) 0.64054(14) 0.67981(10) 0.0393(8) Uani 1 1 d . . . . .
H45 H -0.028930 0.638562 0.705692 0.047 Uiso 1 1 calc R U . . .
C46 C -0.4901(4) 0.74870(17) 0.57596(10) 0.0555(10) Uani 1 1 d . . . . .
H46A H -0.420985 0.744600 0.553909 0.083 Uiso 1 1 calc R U . . .
H46B H -0.559518 0.783640 0.569609 0.083 Uiso 1 1 calc R U . . .
H46C H -0.549489 0.710508 0.577666 0.083 Uiso 1 1 calc R U . . .
C47 C -0.0870(3) 0.39528(13) 0.65901(9) 0.0325(7) Uani 1 1 d . . . . .
C48 C -0.0804(4) 0.35585(13) 0.69307(9) 0.0340(7) Uani 1 1 d . . . . .
C49 C -0.2048(4) 0.32432(14) 0.70566(9) 0.0386(8) Uani 1 1 d . . . . .
C50 C -0.3445(4) 0.33058(15) 0.68347(11) 0.0429(8) Uani 1 1 d . . . . .
C51 C -0.3581(4) 0.36881(15) 0.64930(11) 0.0428(8) Uani 1 1 d . . . . .
C52 C -0.2319(4) 0.39953(14) 0.63795(9) 0.0373(7) Uani 1 1 d . . . . .
C53 C 0.1093(3) 0.39598(13) 0.59993(9) 0.0326(7) Uani 1 1 d . . . . .
C54 C 0.1729(4) 0.33739(14) 0.60394(9) 0.0366(7) Uani 1 1 d . . . . .
C55 C 0.2190(5) 0.30323(15) 0.57162(10) 0.0530(10) Uani 1 1 d . . . . .
C56 C 0.1974(6) 0.32687(17) 0.53204(11) 0.0665(12) Uani 1 1 d . . . . .
C57 C 0.1362(5) 0.38453(17) 0.52591(10) 0.0612(11) Uani 1 1 d . . . . .
C58 C 0.0922(4) 0.41780(14) 0.55926(9) 0.0410(8) Uani 1 1 d . . . . .
B2 B 0.0575(4) 0.43116(16) 0.64068(10) 0.0328(8) Uani 1 1 d . . . . .
C59 C -0.681(2) 0.6301(11) 0.4962(6) 0.101(7) Uani 0.5 1 d D U P A -1
H59A H -0.724134 0.626807 0.467226 0.151 Uiso 0.5 1 calc R U P A -1
H59B H -0.653862 0.673418 0.502505 0.151 Uiso 0.5 1 calc R U P A -1
H59C H -0.755653 0.615916 0.514782 0.151 Uiso 0.5 1 calc R U P A -1
C60 C -0.536(2) 0.5897(10) 0.5026(9) 0.084(6) Uani 0.5 1 d D U P A -1
H60A H -0.458736 0.606492 0.485245 0.101 Uiso 0.5 1 calc R U P A -1
H60B H -0.494736 0.592869 0.532069 0.101 Uiso 0.5 1 calc R U P A -1
C61 C -0.563(3) 0.5217(10) 0.4918(9) 0.068(5) Uani 0.5 1 d D U P A -1
H61A H -0.596994 0.518367 0.461800 0.081 Uiso 0.5 1 calc R U P A -1
H61B H -0.645921 0.505805 0.507575 0.081 Uiso 0.5 1 calc R U P A -1
C62 C -0.422(3) 0.4804(9) 0.5011(8) 0.067(5) Uani 0.5 1 d D U P A -1
H62A H -0.353220 0.485535 0.478703 0.081 Uiso 0.5 1 calc R U P A -1
H62B H -0.366095 0.493906 0.527578 0.081 Uiso 0.5 1 calc R U P A -1
C63 C -0.4646(18) 0.4123(10) 0.5044(9) 0.074(5) Uani 0.5 1 d D U P A -1
H63A H -0.535213 0.408458 0.526529 0.089 Uiso 0.5 1 calc R U P A -1
H63B H -0.522273 0.400116 0.477905 0.089 Uiso 0.5 1 calc R U P A -1
C64 C -0.338(2) 0.3658(8) 0.5136(6) 0.070(4) Uani 0.5 1 d D U P A -1
H64A H -0.290208 0.373730 0.542066 0.084 Uiso 0.5 1 calc R U P A -1
H64B H -0.384163 0.323967 0.513598 0.084 Uiso 0.5 1 calc R U P A -1
C65 C -0.2133(10) 0.3647(4) 0.4846(3) 0.065(2) Uani 0.5 1 d D U P A -1
H65A H -0.256227 0.352502 0.456677 0.097 Uiso 0.5 1 calc R U P A -1
H65B H -0.134661 0.334808 0.494770 0.097 Uiso 0.5 1 calc R U P A -1
H65C H -0.167712 0.406026 0.483395 0.097 Uiso 0.5 1 calc R U P A -1
C66 C 0.250(2) 0.1541(5) 0.4989(7) 0.125(7) Uani 0.5 1 d D U P B -1
H66A H 0.212693 0.169782 0.471390 0.188 Uiso 0.5 1 calc R U P B -1
H66B H 0.358289 0.165053 0.504788 0.188 Uiso 0.5 1 calc R U P B -1
H66C H 0.191181 0.172710 0.520097 0.188 Uiso 0.5 1 calc R U P B -1
C67 C 0.2331(11) 0.0849(5) 0.4998(3) 0.076(3) Uani 0.5 1 d D U P B -1
H67A H 0.285709 0.068936 0.526073 0.091 Uiso 0.5 1 calc R U P B -1
H67B H 0.284268 0.066936 0.476489 0.091 Uiso 0.5 1 calc R U P B -1
C68 C 0.0668(10) 0.0631(4) 0.4965(3) 0.063(3) Uani 0.5 1 d D U P B -1
H68A H 0.013899 0.082036 0.519161 0.075 Uiso 0.5 1 calc R U P B -1
H68B H 0.014731 0.077183 0.469630 0.075 Uiso 0.5 1 calc R U P B -1
C69 C 0.0561(8) -0.0070(3) 0.4993(2) 0.057(2) Uani 0.5 1 d D U P B -1
H69A H 0.113805 -0.025369 0.477309 0.069 Uiso 0.5 1 calc R U P B -1
H69B H 0.106632 -0.020375 0.526489 0.069 Uiso 0.5 1 calc R U P B -1
C70 C -0.1037(10) -0.0329(3) 0.4948(3) 0.051(2) Uani 0.5 1 d D U P B -1
H70A H -0.149981 -0.024632 0.466219 0.062 Uiso 0.5 1 calc R U P B -1
H70B H -0.165582 -0.011034 0.514382 0.062 Uiso 0.5 1 calc R U P B -1
C71 C -0.1108(11) -0.1031(3) 0.5033(3) 0.068(2) Uani 0.5 1 d D U P B -1
H71A H -0.063174 -0.125434 0.480935 0.081 Uiso 0.5 1 calc R U P B -1
H71B H -0.050114 -0.112285 0.529908 0.081 Uiso 0.5 1 calc R U P B -1
C72 C -0.2711(12) -0.1274(5) 0.5054(5) 0.068(3) Uani 0.5 1 d D U P B -1
H72A H -0.331375 -0.119639 0.478881 0.101 Uiso 0.5 1 calc R U P B -1
H72B H -0.318502 -0.106270 0.527878 0.101 Uiso 0.5 1 calc R U P B -1
H72C H -0.267368 -0.172078 0.510939 0.101 Uiso 0.5 1 calc R U P B -1
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 30 0.0490
1 2 -30 0.0718
-9 3 -30 0.1386
30 -15 -18 0.2747
1 -30 0 0.1512
2 30 7 0.1519
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
C2 S1 C1 104.45(17) . . ?
C14 S2 C17 103.12(16) . . ?
C8 O1 B1 117.1(2) . . ?
C10 O2 B1 117.1(2) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 125.6(3) . . ?
C7 C2 S1 115.6(2) . . ?
C7 C2 C3 118.8(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 C8 120.5(3) . . ?
C6 C5 C8 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
O1 C8 C5 115.7(3) . . ?
O1 C8 C9 120.0(3) . . ?
C9 C8 C5 124.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
O2 C10 C9 119.8(3) . . ?
O2 C10 C11 116.1(3) . . ?
C9 C10 C11 124.2(3) . . ?
C12 C11 C10 120.3(3) . . ?
C16 C11 C10 121.4(3) . . ?
C16 C11 C12 118.3(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 S2 118.2(2) . . ?
C13 C14 C15 118.0(3) . . ?
C15 C14 S2 123.8(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 B1 119.1(3) . . ?
C23 C18 C19 113.8(3) . . ?
C23 C18 B1 127.1(3) . . ?
F1 C19 C18 119.5(3) . . ?
F1 C19 C20 116.1(3) . . ?
C20 C19 C18 124.4(3) . . ?
F2 C20 C19 120.9(3) . . ?
F2 C20 C21 120.6(3) . . ?
C21 C20 C19 118.6(3) . . ?
F3 C21 C20 119.6(3) . . ?
F3 C21 C22 120.2(3) . . ?
C22 C21 C20 120.2(3) . . ?
F4 C22 C21 120.5(3) . . ?
F4 C22 C23 120.3(3) . . ?
C21 C22 C23 119.2(3) . . ?
F5 C23 C18 120.3(3) . . ?
F5 C23 C22 115.9(3) . . ?
C22 C23 C18 123.8(3) . . ?
C25 C24 B1 126.7(3) . . ?
C29 C24 C25 114.3(3) . . ?
C29 C24 B1 119.0(3) . . ?
F6 C25 C24 121.0(3) . . ?
F6 C25 C26 115.9(3) . . ?
C26 C25 C24 123.1(3) . . ?
F7 C26 C25 120.9(3) . . ?
F7 C26 C27 119.4(3) . . ?
C27 C26 C25 119.7(3) . . ?
F8 C27 C26 120.1(3) . . ?
F8 C27 C28 120.3(3) . . ?
C26 C27 C28 119.7(3) . . ?
F9 C28 C27 119.9(3) . . ?
F9 C28 C29 121.3(3) . . ?
C29 C28 C27 118.8(3) . . ?
F10 C29 C24 118.8(3) . . ?
F10 C29 C28 116.8(3) . . ?
C28 C29 C24 124.4(3) . . ?
O1 B1 O2 107.5(2) . . ?
O1 B1 C18 107.8(2) . . ?
O1 B1 C24 110.5(2) . . ?
O2 B1 C18 111.3(2) . . ?
O2 B1 C24 108.0(2) . . ?
C24 B1 C18 111.7(2) . . ?
C31 S3 C30 103.31(17) . . ?
C43 S4 C46 103.90(16) . . ?
C37 O3 B2 116.8(2) . . ?
C39 O4 B2 117.6(2) . . ?
S3 C30 H30A 109.5 . . ?
S3 C30 H30B 109.5 . . ?
S3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 S3 117.0(3) . . ?
C36 C31 S3 124.4(2) . . ?
C36 C31 C32 118.6(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(3) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C37 119.7(3) . . ?
C35 C34 C33 118.0(3) . . ?
C35 C34 C37 122.3(3) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.4(3) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
O3 C37 C34 115.0(3) . . ?
O3 C37 C38 120.1(3) . . ?
C38 C37 C34 124.8(3) . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(3) . . ?
C39 C38 H38 120.2 . . ?
O4 C39 C38 119.8(3) . . ?
O4 C39 C40 114.8(3) . . ?
C38 C39 C40 125.5(3) . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 C45 119.1(3) . . ?
C45 C40 C39 121.1(3) . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.0(3) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 S4 125.4(3) . . ?
C44 C43 S4 115.9(2) . . ?
C44 C43 C42 118.7(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44 119.6 . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.1(3) . . ?
C44 C45 H45 119.9 . . ?
S4 C46 H46A 109.5 . . ?
S4 C46 H46B 109.5 . . ?
S4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 113.4(3) . . ?
C48 C47 B2 126.6(3) . . ?
C52 C47 B2 119.8(3) . . ?
F11 C48 C47 120.5(3) . . ?
F11 C48 C49 115.6(3) . . ?
C49 C48 C47 123.9(3) . . ?
F12 C49 C48 120.6(3) . . ?
F12 C49 C50 119.8(3) . . ?
C50 C49 C48 119.6(3) . . ?
F13 C50 C49 120.4(3) . . ?
F13 C50 C51 120.5(3) . . ?
C49 C50 C51 119.1(3) . . ?
F14 C51 C50 119.8(3) . . ?
F14 C51 C52 120.8(3) . . ?
C52 C51 C50 119.4(3) . . ?
F15 C52 C47 119.1(3) . . ?
F15 C52 C51 116.5(3) . . ?
C51 C52 C47 124.4(3) . . ?
C54 C53 C58 114.0(3) . . ?
C54 C53 B2 119.6(3) . . ?
C58 C53 B2 126.4(3) . . ?
F16 C54 C53 119.1(3) . . ?
F16 C54 C55 116.4(3) . . ?
C55 C54 C53 124.5(3) . . ?
F17 C55 C54 121.1(3) . . ?
F17 C55 C56 120.0(3) . . ?
C54 C55 C56 118.9(3) . . ?
F18 C56 C55 120.3(3) . . ?
F18 C56 C57 120.1(3) . . ?
C57 C56 C55 119.6(3) . . ?
F19 C57 C56 119.5(3) . . ?
F19 C57 C58 120.6(3) . . ?
C56 C57 C58 119.8(3) . . ?
F20 C58 C53 121.1(3) . . ?
F20 C58 C57 115.8(3) . . ?
C57 C58 C53 123.1(3) . . ?
O3 B2 C47 110.6(2) . . ?
O3 B2 C53 108.7(2) . . ?
O4 B2 O3 107.5(2) . . ?
O4 B2 C47 108.7(2) . . ?
O4 B2 C53 110.5(2) . . ?
C53 B2 C47 110.8(2) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
C59 C60 H60A 108.7 . . ?
C59 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C61 C60 C59 114.3(11) . . ?
C61 C60 H60A 108.7 . . ?
C61 C60 H60B 108.7 . . ?
C60 C61 H61A 108.6 . . ?
C60 C61 H61B 108.6 . . ?
C60 C61 C62 114.4(9) . . ?
H61A C61 H61B 107.6 . . ?
C62 C61 H61A 108.6 . . ?
C62 C61 H61B 108.6 . . ?
C61 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C63 C62 C61 112.1(8) . . ?
C63 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
C62 C63 H63A 107.7 . . ?
C62 C63 H63B 107.7 . . ?
H63A C63 H63B 107.1 . . ?
C64 C63 C62 118.3(10) . . ?
C64 C63 H63A 107.7 . . ?
C64 C63 H63B 107.7 . . ?
C63 C64 H64A 108.0 . . ?
C63 C64 H64B 108.0 . . ?
H64A C64 H64B 107.3 . . ?
C65 C64 C63 117.1(11) . . ?
C65 C64 H64A 108.0 . . ?
C65 C64 H64B 108.0 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
C66 C67 H67A 108.8 . . ?
C66 C67 H67B 108.8 . . ?
C66 C67 C68 113.7(10) . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
C67 C68 H68A 109.3 . . ?
C67 C68 H68B 109.3 . . ?
H68A C68 H68B 108.0 . . ?
C69 C68 C67 111.5(7) . . ?
C69 C68 H68A 109.3 . . ?
C69 C68 H68B 109.3 . . ?
C68 C69 H69A 108.5 . . ?
C68 C69 H69B 108.5 . . ?
H69A C69 H69B 107.5 . . ?
C70 C69 C68 115.2(6) . . ?
C70 C69 H69A 108.5 . . ?
C70 C69 H69B 108.5 . . ?
C69 C70 H70A 108.9 . . ?
C69 C70 H70B 108.9 . . ?
C69 C70 C71 113.6(7) . . ?
H70A C70 H70B 107.7 . . ?
C71 C70 H70A 108.9 . . ?
C71 C70 H70B 108.9 . . ?
C70 C71 H71A 108.8 . . ?
C70 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
C72 C71 C70 113.7(8) . . ?
C72 C71 H71A 108.8 . . ?
C72 C71 H71B 108.8 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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
S1 C1 1.782(4) . ?
S1 C2 1.744(3) . ?
S2 C14 1.749(3) . ?
S2 C17 1.794(3) . ?
F1 C19 1.359(3) . ?
F2 C20 1.347(4) . ?
F3 C21 1.353(3) . ?
F4 C22 1.346(3) . ?
F5 C23 1.351(3) . ?
F6 C25 1.355(4) . ?
F7 C26 1.348(4) . ?
F8 C27 1.347(3) . ?
F9 C28 1.349(4) . ?
F10 C29 1.349(3) . ?
O1 C8 1.313(3) . ?
O1 B1 1.499(4) . ?
O2 C10 1.321(3) . ?
O2 B1 1.502(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.403(4) . ?
C2 C7 1.398(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(4) . ?
C5 C6 1.408(4) . ?
C5 C8 1.456(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(4) . ?
C10 C11 1.460(4) . ?
C11 C12 1.405(4) . ?
C11 C16 1.401(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(4) . ?
C14 C15 1.405(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(4) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.388(4) . ?
C18 C23 1.386(4) . ?
C18 B1 1.642(5) . ?
C19 C20 1.380(5) . ?
C20 C21 1.371(5) . ?
C21 C22 1.364(5) . ?
C22 C23 1.385(4) . ?
C24 C25 1.395(4) . ?
C24 C29 1.387(4) . ?
C24 B1 1.617(4) . ?
C25 C26 1.383(4) . ?
C26 C27 1.366(5) . ?
C27 C28 1.385(5) . ?
C28 C29 1.371(4) . ?
S3 C30 1.791(4) . ?
S3 C31 1.750(3) . ?
S4 C43 1.744(3) . ?
S4 C46 1.786(4) . ?
F11 C48 1.356(3) . ?
F12 C49 1.356(3) . ?
F13 C50 1.345(4) . ?
F14 C51 1.353(4) . ?
F15 C52 1.358(3) . ?
F16 C54 1.357(3) . ?
F17 C55 1.356(4) . ?
F18 C56 1.352(4) . ?
F19 C57 1.346(4) . ?
F20 C58 1.350(3) . ?
O3 C37 1.323(3) . ?
O3 B2 1.499(4) . ?
O4 C39 1.316(3) . ?
O4 B2 1.491(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.411(4) . ?
C31 C36 1.402(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(4) . ?
C34 C35 1.401(4) . ?
C34 C37 1.460(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(4) . ?
C39 C40 1.465(4) . ?
C40 C41 1.381(4) . ?
C40 C45 1.411(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.402(4) . ?
C43 C44 1.400(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(4) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.386(4) . ?
C47 C52 1.392(4) . ?
C47 B2 1.643(4) . ?
C48 C49 1.380(4) . ?
C49 C50 1.372(5) . ?
C50 C51 1.373(5) . ?
C51 C52 1.370(4) . ?
C53 C54 1.384(4) . ?
C53 C58 1.389(4) . ?
C53 B2 1.618(4) . ?
C54 C55 1.368(4) . ?
C55 C56 1.372(5) . ?
C56 C57 1.363(5) . ?
C57 C58 1.378(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C60 1.536(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.522(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.530(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.524(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.509(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.503(11) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C67 1.501(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.530(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.520(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.507(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.541(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.511(10) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
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
S1 C2 C3 C4 178.7(2) . . . . ?
S1 C2 C7 C6 -178.7(2) . . . . ?
S2 C14 C15 C16 -179.5(2) . . . . ?
F1 C19 C20 F2 -0.2(5) . . . . ?
F1 C19 C20 C21 -179.4(3) . . . . ?
F2 C20 C21 F3 -0.5(5) . . . . ?
F2 C20 C21 C22 -179.7(3) . . . . ?
F3 C21 C22 F4 0.6(4) . . . . ?
F3 C21 C22 C23 -178.8(3) . . . . ?
F4 C22 C23 F5 -0.1(4) . . . . ?
F4 C22 C23 C18 180.0(3) . . . . ?
F6 C25 C26 F7 1.1(5) . . . . ?
F6 C25 C26 C27 -178.2(3) . . . . ?
F7 C26 C27 F8 -1.0(5) . . . . ?
F7 C26 C27 C28 178.5(3) . . . . ?
F8 C27 C28 F9 -1.1(5) . . . . ?
F8 C27 C28 C29 -179.7(3) . . . . ?
F9 C28 C29 F10 2.0(5) . . . . ?
F9 C28 C29 C24 -177.0(3) . . . . ?
O1 C8 C9 C10 -12.6(4) . . . . ?
O2 C10 C11 C12 14.0(4) . . . . ?
O2 C10 C11 C16 -167.3(3) . . . . ?
C1 S1 C2 C3 0.4(3) . . . . ?
C1 S1 C2 C7 -179.3(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C2 C7 C6 1.6(5) . . . . ?
C3 C4 C5 C6 2.0(4) . . . . ?
C3 C4 C5 C8 -174.8(3) . . . . ?
C4 C5 C6 C7 -2.1(4) . . . . ?
C4 C5 C8 O1 -10.7(4) . . . . ?
C4 C5 C8 C9 169.5(3) . . . . ?
C5 C6 C7 C2 0.3(5) . . . . ?
C5 C8 C9 C10 167.3(3) . . . . ?
C6 C5 C8 O1 172.6(3) . . . . ?
C6 C5 C8 C9 -7.2(5) . . . . ?
C7 C2 C3 C4 -1.6(5) . . . . ?
C8 O1 B1 O2 45.4(3) . . . . ?
C8 O1 B1 C18 -74.6(3) . . . . ?
C8 O1 B1 C24 163.0(2) . . . . ?
C8 C5 C6 C7 174.7(3) . . . . ?
C8 C9 C10 O2 13.0(4) . . . . ?
C8 C9 C10 C11 -165.7(3) . . . . ?
C9 C10 C11 C12 -167.3(3) . . . . ?
C9 C10 C11 C16 11.5(4) . . . . ?
C10 O2 B1 O1 -44.9(3) . . . . ?
C10 O2 B1 C18 72.9(3) . . . . ?
C10 O2 B1 C24 -164.2(2) . . . . ?
C10 C11 C12 C13 179.1(3) . . . . ?
C10 C11 C16 C15 -178.6(3) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C11 C16 C15 0.2(4) . . . . ?
C12 C13 C14 S2 179.9(2) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C11 -0.5(4) . . . . ?
C16 C11 C12 C13 0.2(4) . . . . ?
C17 S2 C14 C13 179.3(2) . . . . ?
C17 S2 C14 C15 -1.0(3) . . . . ?
C18 C19 C20 F2 180.0(3) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C19 C18 C23 F5 -179.1(3) . . . . ?
C19 C18 C23 C22 0.9(4) . . . . ?
C19 C18 B1 O1 -51.6(3) . . . . ?
C19 C18 B1 O2 -169.1(3) . . . . ?
C19 C18 B1 C24 70.1(4) . . . . ?
C19 C20 C21 F3 178.7(3) . . . . ?
C19 C20 C21 C22 -0.5(5) . . . . ?
C20 C21 C22 F4 179.8(3) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C23 F5 179.3(3) . . . . ?
C21 C22 C23 C18 -0.6(5) . . . . ?
C23 C18 C19 F1 179.2(3) . . . . ?
C23 C18 C19 C20 -1.0(5) . . . . ?
C23 C18 B1 O1 131.8(3) . . . . ?
C23 C18 B1 O2 14.2(4) . . . . ?
C23 C18 B1 C24 -106.6(3) . . . . ?
C24 C25 C26 F7 -179.3(3) . . . . ?
C24 C25 C26 C27 1.4(5) . . . . ?
C25 C24 C29 F10 178.8(3) . . . . ?
C25 C24 C29 C28 -2.2(5) . . . . ?
C25 C24 B1 O1 9.4(4) . . . . ?
C25 C24 B1 O2 126.8(3) . . . . ?
C25 C24 B1 C18 -110.6(3) . . . . ?
C25 C26 C27 F8 178.3(3) . . . . ?
C25 C26 C27 C28 -2.2(6) . . . . ?
C26 C27 C28 F9 179.3(3) . . . . ?
C26 C27 C28 C29 0.8(5) . . . . ?
C27 C28 C29 F10 -179.5(3) . . . . ?
C27 C28 C29 C24 1.5(5) . . . . ?
C29 C24 C25 F6 -179.7(3) . . . . ?
C29 C24 C25 C26 0.8(5) . . . . ?
C29 C24 B1 O1 -171.7(3) . . . . ?
C29 C24 B1 O2 -54.4(4) . . . . ?
C29 C24 B1 C18 68.3(4) . . . . ?
B1 O1 C8 C5 161.3(2) . . . . ?
B1 O1 C8 C9 -18.9(4) . . . . ?
B1 O2 C10 C9 17.9(4) . . . . ?
B1 O2 C10 C11 -163.2(2) . . . . ?
B1 C18 C19 F1 2.1(4) . . . . ?
B1 C18 C19 C20 -178.0(3) . . . . ?
B1 C18 C23 F5 -2.3(5) . . . . ?
B1 C18 C23 C22 177.6(3) . . . . ?
B1 C24 C25 F6 -0.8(5) . . . . ?
B1 C24 C25 C26 179.7(3) . . . . ?
B1 C24 C29 F10 -0.2(4) . . . . ?
B1 C24 C29 C28 178.7(3) . . . . ?
S3 C31 C32 C33 179.3(2) . . . . ?
S3 C31 C36 C35 -179.7(2) . . . . ?
S4 C43 C44 C45 179.9(2) . . . . ?
F11 C48 C49 F12 -0.1(4) . . . . ?
F11 C48 C49 C50 -179.4(3) . . . . ?
F12 C49 C50 F13 -0.7(5) . . . . ?
F12 C49 C50 C51 180.0(3) . . . . ?
F13 C50 C51 F14 0.6(5) . . . . ?
F13 C50 C51 C52 -179.0(3) . . . . ?
F14 C51 C52 F15 -0.1(4) . . . . ?
F14 C51 C52 C47 -180.0(3) . . . . ?
F16 C54 C55 F17 0.1(5) . . . . ?
F16 C54 C55 C56 178.9(4) . . . . ?
F17 C55 C56 F18 -0.5(7) . . . . ?
F17 C55 C56 C57 -178.8(4) . . . . ?
F18 C56 C57 F19 0.8(7) . . . . ?
F18 C56 C57 C58 179.7(4) . . . . ?
F19 C57 C58 F20 -0.2(6) . . . . ?
F19 C57 C58 C53 -179.9(4) . . . . ?
O3 C37 C38 C39 -11.5(4) . . . . ?
O4 C39 C40 C41 9.7(4) . . . . ?
O4 C39 C40 C45 -173.0(3) . . . . ?
C30 S3 C31 C32 -178.2(2) . . . . ?
C30 S3 C31 C36 1.6(3) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C32 C31 C36 C35 0.1(4) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C32 C33 C34 C37 -178.3(3) . . . . ?
C33 C34 C35 C36 -0.7(4) . . . . ?
C33 C34 C37 O3 -11.5(4) . . . . ?
C33 C34 C37 C38 169.8(3) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
C34 C37 C38 C39 167.2(3) . . . . ?
C35 C34 C37 O3 170.0(3) . . . . ?
C35 C34 C37 C38 -8.7(5) . . . . ?
C36 C31 C32 C33 -0.5(5) . . . . ?
C37 O3 B2 O4 44.8(3) . . . . ?
C37 O3 B2 C47 -73.7(3) . . . . ?
C37 O3 B2 C53 164.4(2) . . . . ?
C37 C34 C35 C36 177.8(3) . . . . ?
C37 C38 C39 O4 11.9(4) . . . . ?
C37 C38 C39 C40 -167.3(3) . . . . ?
C38 C39 C40 C41 -171.0(3) . . . . ?
C38 C39 C40 C45 6.3(5) . . . . ?
C39 O4 B2 O3 -44.7(3) . . . . ?
C39 O4 B2 C47 75.1(3) . . . . ?
C39 O4 B2 C53 -163.2(2) . . . . ?
C39 C40 C41 C42 176.5(3) . . . . ?
C39 C40 C45 C44 -175.7(3) . . . . ?
C40 C41 C42 C43 -0.6(5) . . . . ?
C41 C40 C45 C44 1.6(4) . . . . ?
C41 C42 C43 S4 -179.2(2) . . . . ?
C41 C42 C43 C44 1.3(5) . . . . ?
C42 C43 C44 C45 -0.6(5) . . . . ?
C43 C44 C45 C40 -0.9(5) . . . . ?
C45 C40 C41 C42 -0.9(4) . . . . ?
C46 S4 C43 C42 5.9(3) . . . . ?
C46 S4 C43 C44 -174.7(3) . . . . ?
C47 C48 C49 F12 -179.7(3) . . . . ?
C47 C48 C49 C50 1.1(5) . . . . ?
C48 C47 C52 F15 -179.3(2) . . . . ?
C48 C47 C52 C51 0.6(4) . . . . ?
C48 C47 B2 O3 -19.1(4) . . . . ?
C48 C47 B2 O4 -137.0(3) . . . . ?
C48 C47 B2 C53 101.5(3) . . . . ?
C48 C49 C50 F13 178.6(3) . . . . ?
C48 C49 C50 C51 -0.7(5) . . . . ?
C49 C50 C51 F14 180.0(3) . . . . ?
C49 C50 C51 C52 0.4(5) . . . . ?
C50 C51 C52 F15 179.5(3) . . . . ?
C50 C51 C52 C47 -0.4(5) . . . . ?
C52 C47 C48 F11 179.5(2) . . . . ?
C52 C47 C48 C49 -1.0(4) . . . . ?
C52 C47 B2 O3 165.8(3) . . . . ?
C52 C47 B2 O4 48.0(4) . . . . ?
C52 C47 B2 C53 -73.6(3) . . . . ?
C53 C54 C55 F17 179.1(3) . . . . ?
C53 C54 C55 C56 -2.2(6) . . . . ?
C54 C53 C58 F20 179.6(3) . . . . ?
C54 C53 C58 C57 -0.8(5) . . . . ?
C54 C53 B2 O3 54.9(4) . . . . ?
C54 C53 B2 O4 172.7(3) . . . . ?
C54 C53 B2 C47 -66.8(4) . . . . ?
C54 C55 C56 F18 -179.3(4) . . . . ?
C54 C55 C56 C57 2.5(7) . . . . ?
C55 C56 C57 F19 179.1(4) . . . . ?
C55 C56 C57 C58 -2.0(7) . . . . ?
C56 C57 C58 F20 -179.1(4) . . . . ?
C56 C57 C58 C53 1.2(7) . . . . ?
C58 C53 C54 F16 -179.8(3) . . . . ?
C58 C53 C54 C55 1.3(5) . . . . ?
C58 C53 B2 O3 -127.4(3) . . . . ?
C58 C53 B2 O4 -9.7(4) . . . . ?
C58 C53 B2 C47 110.8(3) . . . . ?
B2 O3 C37 C34 162.2(2) . . . . ?
B2 O3 C37 C38 -19.0(4) . . . . ?
B2 O4 C39 C38 18.5(4) . . . . ?
B2 O4 C39 C40 -162.2(2) . . . . ?
B2 C47 C48 F11 4.2(4) . . . . ?
B2 C47 C48 C49 -176.3(3) . . . . ?
B2 C47 C52 F15 -3.6(4) . . . . ?
B2 C47 C52 C51 176.3(3) . . . . ?
B2 C53 C54 F16 -1.8(4) . . . . ?
B2 C53 C54 C55 179.2(3) . . . . ?
B2 C53 C58 F20 1.8(5) . . . . ?
B2 C53 C58 C57 -178.6(4) . . . . ?
C59 C60 C61 C62 -175.8(14) . . . . ?
C60 C61 C62 C63 160(3) . . . . ?
C61 C62 C63 C64 -180.0(14) . . . . ?
C62 C63 C64 C65 -56(3) . . . . ?
C66 C67 C68 C69 -177.7(12) . . . . ?
C67 C68 C69 C70 -178.0(6) . . . . ?
C68 C69 C70 C71 -172.8(8) . . . . ?
C69 C70 C71 C72 171.0(9) . . . . ?
