#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:00:24 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178544 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/51/4065188.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_4065188
loop_
_publ_author_name
'Vicente, José'
'Abad, José Antonio'
'López-Nicolás, Rosa-María'
'Jones, Peter G.'
_publ_section_title
;
 Palladated Oligophenylene Thioethers: Synthesis and Reactivity toward
 Isocyanides, Carbon Monoxide, and Alkynes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4983
_journal_paper_doi               10.1021/om200607h
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C49 H42 F3 N2 O3 P Pd S2'
_chemical_formula_weight         965.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.535(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6913(11)
_cell_length_b                   10.4189(8)
_cell_length_c                   29.827(2)
_cell_measurement_reflns_used    7544
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2.4
_cell_volume                     4438.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω- & φ-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            61154
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         11007
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                8058
_reflns_number_total             11007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200607h_si_001.cif
_cod_data_source_block           yelglup
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

 Adding full bibliography for 4065180--4065189.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4065188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd Pd 0.624933(10) 0.633157(16) 0.611667(5) 0.01762(5) Uani 1 1 d .
S1 S 0.50216(3) 0.54563(5) 0.638367(17) 0.02015(11) Uani 1 1 d .
P P 0.73980(4) 0.46878(6) 0.641287(18) 0.01984(12) Uani 1 1 d .
N1 N 0.52757(12) 0.83865(18) 0.54600(6) 0.0209(4) Uani 1 1 d U
N4 N 0.80257(12) 0.78229(18) 0.60363(6) 0.0222(4) Uani 1 1 d U
C10 C 0.52731(13) 0.7695(2) 0.58055(7) 0.0190(4) Uani 1 1 d U
C11 C 0.59902(13) 0.8455(2) 0.52146(7) 0.0194(4) Uani 1 1 d DU
C12 C 0.60374(15) 0.7523(2) 0.48834(7) 0.0258(5) Uani 1 1 d DU
C13 C 0.67284(17) 0.7642(2) 0.46384(8) 0.0318(6) Uani 1 1 d DU
H13 H 0.6764 0.7028 0.4408 0.038 Uiso 1 1 calc R
C14 C 0.73619(16) 0.8636(2) 0.47242(8) 0.0328(6) Uani 1 1 d DU
H14 H 0.7850 0.8679 0.4565 0.039 Uiso 1 1 calc R
C15 C 0.72874(15) 0.9570(2) 0.50420(8) 0.0283(5) Uani 1 1 d DU
H15 H 0.7722 1.0260 0.5097 0.034 Uiso 1 1 calc R
C16 C 0.65837(14) 0.9515(2) 0.52830(7) 0.0220(5) Uani 1 1 d DU
C17 C 0.53492(18) 0.6432(2) 0.47957(8) 0.0364(6) Uani 1 1 d U
H17A H 0.5423 0.5914 0.5076 0.044 Uiso 1 1 calc R
H17B H 0.5465 0.5896 0.4545 0.044 Uiso 1 1 calc R
H17C H 0.4711 0.6775 0.4709 0.044 Uiso 1 1 calc R
C18 C 0.64594(16) 1.0562(2) 0.56125(8) 0.0309(5) Uani 1 1 d U
H18A H 0.5817 1.0889 0.5525 0.037 Uiso 1 1 calc R
H18B H 0.6899 1.1261 0.5601 0.037 Uiso 1 1 calc R
H18C H 0.6581 1.0215 0.5926 0.037 Uiso 1 1 calc R
C21 C 0.44188(13) 0.7758(2) 0.59998(7) 0.0209(4) Uani 1 1 d DU
C22 C 0.42076(13) 0.6755(2) 0.62594(7) 0.0212(5) Uani 1 1 d DU
C23 C 0.33902(14) 0.6727(2) 0.64197(7) 0.0268(5) Uani 1 1 d DU
H23 H 0.3248 0.6014 0.6590 0.032 Uiso 1 1 calc R
C24 C 0.27934(15) 0.7764(3) 0.63243(8) 0.0301(5) Uani 1 1 d DU
H24 H 0.2233 0.7767 0.6431 0.036 Uiso 1 1 calc R
C25 C 0.30004(15) 0.8803(3) 0.60746(7) 0.0302(5) Uani 1 1 d DU
H25 H 0.2588 0.9518 0.6017 0.036 Uiso 1 1 calc R
C26 C 0.38073(14) 0.8801(2) 0.59091(7) 0.0265(5) Uani 1 1 d DU
H26 H 0.3943 0.9508 0.5734 0.032 Uiso 1 1 calc R
C31 C 0.54477(13) 0.5652(2) 0.69937(7) 0.0198(4) Uani 1 1 d DU
C32 C 0.54417(14) 0.4589(2) 0.72714(7) 0.0240(5) Uani 1 1 d DU
H32 H 0.5193 0.3794 0.7142 0.029 Uiso 1 1 calc R
C33 C 0.58085(16) 0.4708(3) 0.77460(8) 0.0313(5) Uani 1 1 d DU
H33 H 0.5814 0.3987 0.7942 0.038 Uiso 1 1 calc R
C34 C 0.61629(15) 0.5867(3) 0.79316(8) 0.0309(5) Uani 1 1 d DU
H34 H 0.6415 0.5938 0.8254 0.037 Uiso 1 1 calc R
C35 C 0.61541(14) 0.6930(2) 0.76519(7) 0.0280(5) Uani 1 1 d DU
H35 H 0.6393 0.7727 0.7783 0.034 Uiso 1 1 calc R
C36 C 0.57946(14) 0.6825(2) 0.71798(7) 0.0246(5) Uani 1 1 d DU
H36 H 0.5786 0.7549 0.6986 0.030 Uiso 1 1 calc R
C40 C 0.73122(14) 0.7330(2) 0.59997(7) 0.0212(4) Uani 1 1 d U
C41 C 0.88790(13) 0.8479(2) 0.60878(7) 0.0219(5) Uani 1 1 d DU
C42 C 0.90763(15) 0.9466(2) 0.64152(8) 0.0276(5) Uani 1 1 d DU
C43 C 0.99223(16) 1.0102(3) 0.64550(9) 0.0353(6) Uani 1 1 d DU
H43 H 1.0089 1.0775 0.6674 0.042 Uiso 1 1 calc R
C44 C 1.05293(16) 0.9771(3) 0.61803(9) 0.0403(6) Uani 1 1 d DU
H44 H 1.1097 1.0233 0.6207 0.048 Uiso 1 1 calc R
C45 C 1.03124(15) 0.8777(3) 0.58703(9) 0.0342(6) Uani 1 1 d DU
H45 H 1.0742 0.8553 0.5690 0.041 Uiso 1 1 calc R
C46 C 0.94799(14) 0.8089(2) 0.58134(8) 0.0258(5) Uani 1 1 d DU
C47 C 0.84173(16) 0.9828(3) 0.67119(8) 0.0353(6) Uani 1 1 d U
H47A H 0.8775 1.0187 0.7004 0.042 Uiso 1 1 calc R
H47B H 0.8078 0.9064 0.6774 0.042 Uiso 1 1 calc R
H47C H 0.7970 1.0469 0.6551 0.042 Uiso 1 1 calc R
C48 C 0.92370(16) 0.6989(3) 0.54816(8) 0.0322(6) Uani 1 1 d U
H48A H 0.9733 0.6879 0.5315 0.039 Uiso 1 1 calc R
H48B H 0.8643 0.7169 0.5261 0.039 Uiso 1 1 calc R
H48C H 0.9176 0.6202 0.5652 0.039 Uiso 1 1 calc R
C51 C 0.84163(14) 0.5427(2) 0.67849(7) 0.0232(5) Uani 1 1 d DU
C52 C 0.82596(16) 0.6231(3) 0.71345(7) 0.0332(6) Uani 1 1 d DU
H52 H 0.7645 0.6309 0.7183 0.040 Uiso 1 1 calc R
C53 C 0.89830(18) 0.6913(3) 0.74103(8) 0.0408(7) Uani 1 1 d DU
H53 H 0.8866 0.7460 0.7645 0.049 Uiso 1 1 calc R
C54 C 0.98788(17) 0.6797(3) 0.73436(8) 0.0410(7) Uani 1 1 d DU
H54 H 1.0378 0.7267 0.7533 0.049 Uiso 1 1 calc R
C55 C 1.00480(17) 0.6008(3) 0.70054(9) 0.0423(7) Uani 1 1 d DU
H55 H 1.0666 0.5927 0.6963 0.051 Uiso 1 1 calc R
C56 C 0.93245(15) 0.5324(3) 0.67238(8) 0.0318(6) Uani 1 1 d DU
H56 H 0.9449 0.4783 0.6489 0.038 Uiso 1 1 calc R
C61 C 0.77743(14) 0.3939(2) 0.59354(7) 0.0214(5) Uani 1 1 d DU
C62 C 0.84739(15) 0.3010(2) 0.60024(8) 0.0290(5) Uani 1 1 d DU
H62 H 0.8758 0.2724 0.6305 0.035 Uiso 1 1 calc R
C63 C 0.87557(17) 0.2501(3) 0.56282(9) 0.0371(6) Uani 1 1 d DU
H63 H 0.9246 0.1887 0.5675 0.045 Uiso 1 1 calc R
C64 C 0.83249(18) 0.2886(3) 0.51863(9) 0.0390(6) Uani 1 1 d DU
H64 H 0.8521 0.2535 0.4930 0.047 Uiso 1 1 calc R
C65 C 0.76143(18) 0.3774(3) 0.51147(8) 0.0362(6) Uani 1 1 d DU
H65 H 0.7310 0.4020 0.4810 0.043 Uiso 1 1 calc R
C66 C 0.73432(16) 0.4309(2) 0.54872(7) 0.0281(5) Uani 1 1 d DU
H66 H 0.6859 0.4935 0.5437 0.034 Uiso 1 1 calc R
C71 C 0.70874(14) 0.3335(2) 0.67361(7) 0.0227(5) Uani 1 1 d DU
C72 C 0.75637(16) 0.3045(3) 0.71878(8) 0.0302(5) Uani 1 1 d DU
H72 H 0.8076 0.3562 0.7340 0.036 Uiso 1 1 calc R
C73 C 0.72873(18) 0.2002(3) 0.74136(8) 0.0368(6) Uani 1 1 d DU
H73 H 0.7615 0.1804 0.7720 0.044 Uiso 1 1 calc R
C74 C 0.65420(19) 0.1254(3) 0.71978(9) 0.0404(6) Uani 1 1 d DU
H74 H 0.6356 0.0544 0.7355 0.048 Uiso 1 1 calc R
C75 C 0.60619(18) 0.1534(2) 0.67510(9) 0.0361(6) Uani 1 1 d DU
H75 H 0.5548 0.1015 0.6602 0.043 Uiso 1 1 calc R
C76 C 0.63318(15) 0.2573(2) 0.65206(8) 0.0276(5) Uani 1 1 d DU
H76 H 0.6000 0.2766 0.6215 0.033 Uiso 1 1 calc R
C99 C 0.86161(17) 0.5593(3) 0.40517(8) 0.0334(6) Uani 1 1 d .
S2 S 0.82879(4) 0.66097(6) 0.354612(19) 0.02842(13) Uani 1 1 d .
O1 O 0.91890(12) 0.68940(19) 0.34498(6) 0.0421(5) Uani 1 1 d .
O2 O 0.77002(12) 0.57965(18) 0.32118(6) 0.0410(4) Uani 1 1 d .
O3 O 0.78446(12) 0.76840(18) 0.37064(6) 0.0433(5) Uani 1 1 d .
F1 F 0.92212(13) 0.61404(19) 0.43928(5) 0.0641(5) Uani 1 1 d .
F2 F 0.89804(12) 0.44744(17) 0.39531(5) 0.0538(4) Uani 1 1 d .
F3 F 0.78708(12) 0.52673(17) 0.42139(5) 0.0529(4) Uani 1 1 d .
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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_publ_flag
C40 Pd C10 93.03(8) y
C40 Pd S1 167.86(6) y
C10 Pd S1 84.91(6) y
C40 Pd P 85.67(6) y
C10 Pd P 175.02(6) y
S1 Pd P 97.36(2) y
C22 S1 C31 100.51(10) y
C22 S1 Pd 99.63(7) y
C31 S1 Pd 100.89(7) y
C51 P C61 107.65(9) y
C51 P C71 106.11(10) y
C61 P C71 103.98(10) y
C51 P Pd 109.12(8) y
C61 P Pd 109.35(7) y
C71 P Pd 119.99(7) y
C10 N1 C11 126.68(18) y
C40 N4 C41 177.3(2) y
N1 C10 C21 117.00(18) y
N1 C10 Pd 128.58(15) y
C21 C10 Pd 114.18(14) y
C16 C11 C12 121.43(19) ?
C16 C11 N1 118.64(19) ?
C12 C11 N1 119.72(19) ?
C13 C12 C11 118.2(2) ?
C13 C12 C17 121.4(2) ?
C11 C12 C17 120.4(2) ?
C14 C13 C12 121.0(2) ?
C13 C14 C15 120.0(2) ?
C14 C15 C16 120.9(2) ?
C15 C16 C11 118.2(2) ?
C15 C16 C18 121.7(2) ?
C11 C16 C18 120.13(19) ?
C22 C21 C26 118.68(19) ?
C22 C21 C10 120.1(2) y
C26 C21 C10 121.2(2) ?
C21 C22 C23 122.3(2) ?
C21 C22 S1 117.58(15) y
C23 C22 S1 120.12(18) ?
C24 C23 C22 118.1(2) ?
C23 C24 C25 120.9(2) ?
C26 C25 C24 120.2(2) ?
C25 C26 C21 119.8(2) ?
C32 C31 C36 121.19(19) ?
C32 C31 S1 117.85(17) ?
C36 C31 S1 120.93(16) ?
C31 C32 C33 118.7(2) ?
C34 C33 C32 120.3(2) ?
C33 C34 C35 120.6(2) ?
C34 C35 C36 119.8(2) ?
C35 C36 C31 119.5(2) ?
N4 C40 Pd 163.79(18) ?
C46 C41 C42 124.4(2) ?
C46 C41 N4 117.7(2) ?
C42 C41 N4 117.86(19) ?
C43 C42 C41 116.4(2) ?
C43 C42 C47 121.1(2) ?
C41 C42 C47 122.5(2) ?
C44 C43 C42 121.1(2) ?
C45 C44 C43 120.3(2) ?
C44 C45 C46 121.9(2) ?
C45 C46 C41 115.9(2) ?
C45 C46 C48 122.6(2) ?
C41 C46 C48 121.5(2) ?
C56 C51 C52 118.3(2) ?
C56 C51 P 124.45(17) ?
C52 C51 P 117.06(16) ?
C53 C52 C51 121.0(2) ?
C52 C53 C54 119.8(2) ?
C55 C54 C53 120.1(2) ?
C54 C55 C56 120.6(2) ?
C55 C56 C51 120.2(2) ?
C62 C61 C66 119.0(2) ?
C62 C61 P 122.37(16) ?
C66 C61 P 118.61(17) ?
C63 C62 C61 120.0(2) ?
C64 C63 C62 120.1(2) ?
C65 C64 C63 120.4(2) ?
C64 C65 C66 119.9(2) ?
C65 C66 C61 120.5(2) ?
C76 C71 C72 119.1(2) ?
C76 C71 P 117.83(16) ?
C72 C71 P 123.05(18) ?
C73 C72 C71 120.0(2) ?
C74 C73 C72 120.5(2) ?
C73 C74 C75 120.1(2) ?
C74 C75 C76 120.0(2) ?
C75 C76 C71 120.3(2) ?
F1 C99 F3 107.0(2) ?
F1 C99 F2 108.3(2) ?
F3 C99 F2 105.1(2) ?
F1 C99 S2 112.98(19) ?
F3 C99 S2 111.55(17) ?
F2 C99 S2 111.51(16) ?
O3 S2 O2 116.57(11) ?
O3 S2 O1 114.47(12) ?
O2 S2 O1 114.35(11) ?
O3 S2 C99 103.42(11) ?
O2 S2 C99 103.47(11) ?
O1 S2 C99 101.94(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd C40 1.974(2) y
Pd C10 2.077(2) y
Pd S1 2.3220(5) y
Pd P 2.4215(6) y
S1 C22 1.787(2) y
S1 C31 1.792(2) y
P C51 1.813(2) y
P C61 1.820(2) y
P C71 1.825(2) y
N1 C10 1.258(3) y
N1 C11 1.415(3) y
N4 C40 1.149(3) y
N4 C41 1.404(3) y
C10 C21 1.502(3) y
C11 C16 1.392(3) ?
C11 C12 1.398(3) ?
C12 C13 1.388(3) ?
C12 C17 1.503(3) ?
C13 C14 1.375(3) ?
C14 C15 1.381(3) ?
C15 C16 1.392(3) ?
C16 C18 1.507(3) ?
C21 C22 1.378(3) y
C21 C26 1.396(3) ?
C22 C23 1.393(3) ?
C23 C24 1.378(3) ?
C24 C25 1.388(3) ?
C25 C26 1.387(3) ?
C31 C32 1.384(3) ?
C31 C36 1.389(3) ?
C32 C33 1.397(3) ?
C33 C34 1.379(3) ?
C34 C35 1.384(3) ?
C35 C36 1.388(3) ?
C41 C46 1.397(3) ?
C41 C42 1.402(3) ?
C42 C43 1.389(3) ?
C42 C47 1.505(3) ?
C43 C44 1.388(3) ?
C44 C45 1.375(3) ?
C45 C46 1.393(3) ?
C46 C48 1.502(3) ?
C51 C56 1.392(3) ?
C51 C52 1.398(3) ?
C52 C53 1.379(3) ?
C53 C54 1.381(3) ?
C54 C55 1.369(4) ?
C55 C56 1.387(3) ?
C61 C62 1.392(3) ?
C61 C66 1.393(3) ?
C62 C63 1.384(3) ?
C63 C64 1.381(4) ?
C64 C65 1.374(4) ?
C65 C66 1.383(3) ?
C71 C76 1.393(3) ?
C71 C72 1.398(3) ?
C72 C73 1.388(3) ?
C73 C74 1.375(4) ?
C74 C75 1.385(4) ?
C75 C76 1.389(3) ?
C99 F1 1.314(3) ?
C99 F3 1.340(3) ?
C99 F2 1.344(3) ?
C99 S2 1.813(2) ?
S2 O3 1.4322(19) ?
S2 O2 1.4335(18) ?
S2 O1 1.4494(17) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C53 H53 O1 0.95 2.43 3.288(3) 150.2 4_576
C56 H56 O1 0.95 2.63 3.302(3) 128.1 3_766
C23 H23 O2 0.95 2.50 3.393(3) 157.2 3_666
C35 H35 O2 0.95 2.56 3.433(3) 153.4 4_576
C34 H34 O3 0.95 2.64 3.324(3) 129.4 4_576
C44 H44 O3 0.95 2.65 3.532(3) 155.2 3_776
