#------------------------------------------------------------------------------
#$Date: 2020-09-01 01:39:35 +0300 (Tue, 01 Sep 2020) $
#$Revision: 255758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/52/4135215.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_4135215
loop_
_publ_author_name
'Frydrych, Rafał'
'Lis, Tadeusz'
'Bury, Wojciech'
'Cybińska, Joanna'
'Stępień, Marcin'
_publ_section_title
;
 Feeding a Molecular Squid: A Pliable Nanocarbon Receptor for
 Electron-Poor Aromatics.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c07956
_journal_year                    2020
_chemical_formula_moiety         'C80 H78 O4, C12 H12 N2, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C95 H96 F12 N2 O5 P2'
_chemical_formula_weight         1635.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.011(10)
_cell_length_b                   16.617(9)
_cell_length_c                   21.113(9)
_cell_measurement_reflns_used    4166
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.2
_cell_volume                     8072(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1163
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30480
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.977
_diffrn_reflns_theta_min         3.234
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       plate
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         30480
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.0732
_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)+(0.0940P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.2059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12439
_reflns_number_total             30480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c07956_si_004.cif
_cod_data_source_block           stepien
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4135215
_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   0.949
_shelx_estimated_absorpt_t_max   0.984
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_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
C1A C 0.70757(16) 0.8479(2) 0.45896(16) 0.0349(9) Uani 1 1 d . . . . .
C2A C 0.67934(18) 0.8924(2) 0.41245(19) 0.0555(11) Uani 1 1 d . . . . .
H2A H 0.7004 0.9085 0.3763 0.067 Uiso 1 1 calc R U . . .
C3A C 0.62154(18) 0.9143(2) 0.41652(19) 0.0540(11) Uani 1 1 d . . . . .
H3A H 0.6046 0.9458 0.3835 0.065 Uiso 1 1 calc R U . . .
C4A C 0.58764(17) 0.8921(2) 0.46660(15) 0.0351(9) Uani 1 1 d . . . . .
C5A C 0.61795(19) 0.8527(3) 0.51417(18) 0.0652(14) Uani 1 1 d . . . . .
H5A H 0.5979 0.8396 0.5518 0.078 Uiso 1 1 calc R U . . .
C6A C 0.67515(19) 0.8312(3) 0.51046(18) 0.0600(13) Uani 1 1 d . . . . .
H6A H 0.6929 0.8035 0.5451 0.072 Uiso 1 1 calc R U . . .
C1B C 0.52428(16) 0.9049(2) 0.46796(15) 0.0348(9) Uani 1 1 d . . . . .
C2B C 0.49009(19) 0.8732(3) 0.51515(18) 0.0599(12) Uani 1 1 d . . . . .
H2B H 0.5088 0.8476 0.5502 0.072 Uiso 1 1 calc R U . . .
C3B C 0.43049(19) 0.8769(3) 0.51376(18) 0.0640(13) Uani 1 1 d . . . . .
H3B H 0.4095 0.8555 0.5483 0.077 Uiso 1 1 calc R U . . .
C4B C 0.40007(17) 0.9110(2) 0.46317(16) 0.0389(9) Uani 1 1 d . . . . .
C5B C 0.43425(17) 0.9490(2) 0.41822(16) 0.0406(9) Uani 1 1 d . . . . .
H5B H 0.4156 0.9780 0.3848 0.049 Uiso 1 1 calc R U . . .
C6B C 0.49362(17) 0.9461(2) 0.42040(16) 0.0403(9) Uani 1 1 d . . . . .
H6B H 0.5147 0.9730 0.3885 0.048 Uiso 1 1 calc R U . . .
C1C C 0.33828(17) 0.8933(2) 0.45018(16) 0.0430(10) Uani 1 1 d . . . . .
C2C C 0.31501(18) 0.8205(2) 0.47151(17) 0.0464(10) Uani 1 1 d . . . . .
H2C H 0.3304 0.7968 0.5091 0.056 Uiso 1 1 calc R U . . .
C3C C 0.27019(18) 0.7826(2) 0.43906(18) 0.0516(11) Uani 1 1 d . . . . .
H3C H 0.2548 0.7336 0.4549 0.062 Uiso 1 1 calc R U . . .
C4C C 0.24712(15) 0.8157(2) 0.38279(18) 0.0453(10) Uani 1 1 d . . . . .
C5C C 0.26061(18) 0.8971(3) 0.37157(18) 0.0498(11) Uani 1 1 d . . . . .
H5C H 0.2385 0.9264 0.3410 0.060 Uiso 1 1 calc R U . . .
C6C C 0.30533(17) 0.9351(2) 0.40409(17) 0.0487(10) Uani 1 1 d . . . . .
H6C H 0.3139 0.9899 0.3953 0.058 Uiso 1 1 calc R U . . .
C1D C 0.23327(17) 0.7601(3) 0.3294(2) 0.0518(11) Uani 1 1 d . . . . .
C2D C 0.23152(18) 0.6772(3) 0.3384(2) 0.0614(12) Uani 1 1 d . . . . .
H2D H 0.2122 0.6558 0.3740 0.074 Uiso 1 1 calc R U . . .
C3D C 0.25758(18) 0.6258(3) 0.2962(2) 0.0585(12) Uani 1 1 d . . . . .
H3D H 0.2566 0.5694 0.3035 0.070 Uiso 1 1 calc R U . . .
C4D C 0.28543(18) 0.6555(2) 0.2428(2) 0.0539(11) Uani 1 1 d . . . . .
C5D C 0.2711(2) 0.7340(3) 0.2257(2) 0.0675(13) Uani 1 1 d . . . . .
H5D H 0.2785 0.7524 0.1841 0.081 Uiso 1 1 calc R U . . .
C6D C 0.24617(19) 0.7850(3) 0.2685(2) 0.0632(13) Uani 1 1 d . . . . .
H6D H 0.2375 0.8387 0.2561 0.076 Uiso 1 1 calc R U . . .
C1E C 0.3411(2) 0.6135(3) 0.2278(3) 0.0399(13) Uani 0.5 1 d G . P A 9
C2E C 0.3679(2) 0.5652(3) 0.2734(2) 0.065(2) Uiso 0.5 1 d G . P A 9
H2E H 0.3463 0.5452 0.3079 0.077 Uiso 0.5 1 calc R U P A 9
C3E C 0.4265(2) 0.5463(3) 0.2686(2) 0.056(2) Uiso 0.5 1 d G . P A 9
H3E H 0.4449 0.5133 0.2997 0.068 Uiso 0.5 1 calc R U P A 9
C4E C 0.45822(19) 0.5756(3) 0.2181(2) 0.0341(12) Uani 0.5 1 d G . P A 9
C5E C 0.4313(3) 0.6239(3) 0.1725(2) 0.0371(18) Uiso 0.5 1 d G . P A 9
H5E H 0.4530 0.6439 0.1380 0.045 Uiso 0.5 1 calc R U P A 9
C6E C 0.3728(3) 0.6429(3) 0.1774(2) 0.0416(19) Uiso 0.5 1 d G . P A 9
H6E H 0.3544 0.6759 0.1462 0.050 Uiso 0.5 1 calc R U P A 9
C1G C 0.34072(18) 0.6201(3) 0.2101(2) 0.0399(13) Uani 0.5 1 d G . P A 10
C2G C 0.36166(19) 0.5461(3) 0.2311(2) 0.0311(16) Uiso 0.5 1 d G . P A 10
H2G H 0.3356 0.5072 0.2473 0.037 Uiso 0.5 1 calc R U P A 10
C3G C 0.4207(2) 0.5291(2) 0.2282(2) 0.0264(15) Uiso 0.5 1 d G . P A 10
H3G H 0.4350 0.4785 0.2426 0.032 Uiso 0.5 1 calc R U P A 10
C4G C 0.45879(17) 0.5861(3) 0.2045(2) 0.0341(12) Uani 0.5 1 d G . P A 10
C5G C 0.4378(2) 0.6600(3) 0.1835(2) 0.0405(19) Uiso 0.5 1 d G . P A 10
H5G H 0.4639 0.6990 0.1672 0.049 Uiso 0.5 1 calc R U P A 10
C6G C 0.3788(2) 0.6771(2) 0.1863(2) 0.046(2) Uiso 0.5 1 d G . P A 10
H6G H 0.3645 0.7276 0.1719 0.055 Uiso 0.5 1 calc R U P A 10
C1F C 0.52340(16) 0.5712(2) 0.21678(15) 0.0364(9) Uani 1 1 d . . . . .
C2F C 0.56137(17) 0.6264(2) 0.18993(15) 0.0396(9) Uani 1 1 d . . . . .
H2F H 0.5457 0.6698 0.1658 0.048 Uiso 1 1 calc R U . . .
C3F C 0.62115(17) 0.6202(2) 0.19706(15) 0.0361(9) Uani 1 1 d . . . . .
H3F H 0.6452 0.6594 0.1779 0.043 Uiso 1 1 calc R U . . .
C4F C 0.64685(16) 0.5578(2) 0.23167(14) 0.0314(8) Uani 1 1 d . . . . .
C5F C 0.60862(16) 0.5014(2) 0.25749(14) 0.0346(9) Uani 1 1 d . . . . .
H5F H 0.6243 0.4571 0.2806 0.042 Uiso 1 1 calc R U . . .
C6F C 0.54910(17) 0.5080(2) 0.25048(14) 0.0368(9) Uani 1 1 d . . . . .
H6F H 0.5250 0.4684 0.2691 0.044 Uiso 1 1 calc R U . . .
C11 C 0.76668(17) 0.8179(2) 0.45201(16) 0.0382(9) Uani 1 1 d . . . . .
C21 C 0.78838(16) 0.7527(2) 0.48778(15) 0.0374(9) Uani 1 1 d . . . . .
H21 H 0.7634 0.7275 0.5171 0.045 Uiso 1 1 calc R U . . .
C31 C 0.84430(17) 0.7238(2) 0.48227(16) 0.0410(10) Uani 1 1 d . . . . .
C41 C 0.88157(17) 0.7621(3) 0.43927(18) 0.0469(11) Uani 1 1 d . . . . .
C51 C 0.86085(17) 0.8225(2) 0.39920(17) 0.0453(10) Uani 1 1 d . . . . .
C61 C 0.80478(17) 0.8498(2) 0.40697(16) 0.0416(10) Uani 1 1 d . . . . .
H61 H 0.7912 0.8924 0.3806 0.050 Uiso 1 1 calc R U . . .
O11 O 0.93938(11) 0.73927(18) 0.43724(11) 0.0587(8) Uani 1 1 d . . . . .
C71 C 0.97400(19) 0.7905(4) 0.4787(2) 0.0935(18) Uani 1 1 d . . . . .
H71A H 0.9629 0.7813 0.5232 0.112 Uiso 1 1 calc R U . B 6
H71B H 0.9662 0.8476 0.4683 0.112 Uiso 1 1 calc R U . B 6
C81 C 1.0362(2) 0.7738(5) 0.4718(3) 0.112(2) Uani 0.732(9) 1 d . . P C 6
H81A H 1.0459 0.7775 0.4264 0.135 Uiso 0.732(9) 1 calc R U P C 6
H81B H 1.0587 0.8159 0.4947 0.135 Uiso 0.732(9) 1 calc R U P C 6
C91 C 1.0532(3) 0.6999(4) 0.4942(3) 0.058(2) Uani 0.732(9) 1 d . . P C 6
H91A H 1.0321 0.6574 0.4703 0.069 Uiso 0.732(9) 1 calc R U P C 6
H91B H 1.0428 0.6952 0.5393 0.069 Uiso 0.732(9) 1 calc R U P C 6
C101 C 1.1205(3) 0.6868(6) 0.4875(4) 0.092(3) Uani 0.732(9) 1 d . . P C 6
H10A H 1.1312 0.6336 0.5040 0.138 Uiso 0.732(9) 1 calc R U P C 6
H10B H 1.1415 0.7284 0.5116 0.138 Uiso 0.732(9) 1 calc R U P C 6
H10C H 1.1308 0.6903 0.4427 0.138 Uiso 0.732(9) 1 calc R U P C 6
C89 C 1.0362(2) 0.7738(5) 0.4718(3) 0.112(2) Uani 0.268(9) 1 d . . P C 7
H89A H 1.0371 0.7204 0.4511 0.135 Uiso 0.268(9) 1 calc R U P C 7
H89B H 1.0487 0.8126 0.4391 0.135 Uiso 0.268(9) 1 calc R U P C 7
C99 C 1.0831(10) 0.7715(14) 0.5149(9) 0.101(8) Uiso 0.268(9) 1 d . . P C 7
H99A H 1.0642 0.7612 0.5559 0.121 Uiso 0.268(9) 1 calc R U P C 7
H99B H 1.0958 0.8284 0.5170 0.121 Uiso 0.268(9) 1 calc R U P C 7
C109 C 1.1395(10) 0.7257(16) 0.5213(12) 0.092(3) Uani 0.268(9) 1 d . . P C 7
H10P H 1.1316 0.6711 0.5365 0.138 Uiso 0.268(9) 1 calc R U P C 7
H10R H 1.1653 0.7533 0.5516 0.138 Uiso 0.268(9) 1 calc R U P C 7
H10S H 1.1581 0.7229 0.4800 0.138 Uiso 0.268(9) 1 calc R U P C 7
C01 C 0.86378(17) 0.6486(2) 0.51792(16) 0.0475(11) Uani 1 1 d . . . . .
H01A H 0.9057 0.6395 0.5112 0.057 Uiso 1 1 calc R U . . .
H01B H 0.8580 0.6563 0.5639 0.057 Uiso 1 1 calc R U . . .
C12 C 0.82961(16) 0.5755(2) 0.49535(16) 0.0403(10) Uani 1 1 d . . . . .
C22 C 0.84213(16) 0.5385(2) 0.43717(16) 0.0368(9) Uani 1 1 d . . . . .
C32 C 0.80848(17) 0.4762(2) 0.41288(16) 0.0397(9) Uani 1 1 d . . . . .
C42 C 0.76233(17) 0.4482(2) 0.44853(18) 0.0466(10) Uani 1 1 d . . . . .
H42 H 0.7391 0.4050 0.4331 0.056 Uiso 1 1 calc R U . . .
C52 C 0.75017(18) 0.4832(3) 0.50656(18) 0.0508(11) Uani 1 1 d . . . . .
H52 H 0.7187 0.4638 0.5308 0.061 Uiso 1 1 calc R U . . .
C62 C 0.78370(18) 0.5459(3) 0.52891(17) 0.0499(11) Uani 1 1 d . . . . .
H62 H 0.7749 0.5694 0.5686 0.060 Uiso 1 1 calc R U . . .
O12 O 0.88827(10) 0.56714(14) 0.40209(10) 0.0386(6) Uani 1 1 d . . . . .
C72 C 0.94168(16) 0.5263(3) 0.41676(18) 0.0506(11) Uani 1 1 d . . . . .
H72A H 0.9360 0.4675 0.4124 0.061 Uiso 1 1 calc R U . . .
H72B H 0.9537 0.5378 0.4611 0.061 Uiso 1 1 calc R U . . .
C82 C 0.98817(17) 0.5537(3) 0.37292(17) 0.0567(12) Uani 1 1 d . . . . .
H82A H 0.9943 0.6123 0.3783 0.068 Uiso 1 1 calc R U . . .
H82B H 0.9752 0.5441 0.3286 0.068 Uiso 1 1 calc R U . . .
C92 C 1.04571(18) 0.5099(3) 0.3851(2) 0.0670(13) Uani 1 1 d . . . . .
H92A H 1.0579 0.5180 0.4299 0.080 Uiso 1 1 calc R U . . .
H92B H 1.0397 0.4515 0.3785 0.080 Uiso 1 1 calc R U . . .
C102 C 1.09420(19) 0.5386(4) 0.3424(2) 0.0938(18) Uani 1 1 d . . . . .
H10D H 1.1300 0.5092 0.3528 0.141 Uiso 1 1 calc R U . . .
H10E H 1.1006 0.5963 0.3489 0.141 Uiso 1 1 calc R U . . .
H10F H 1.0832 0.5287 0.2980 0.141 Uiso 1 1 calc R U . . .
C02 C 0.82046(17) 0.4412(2) 0.34744(16) 0.0441(10) Uani 1 1 d . . . . .
H02A H 0.8630 0.4360 0.3421 0.053 Uiso 1 1 calc R U . . .
H02B H 0.8032 0.3867 0.3443 0.053 Uiso 1 1 calc R U . . .
C13 C 0.71054(16) 0.5524(2) 0.24104(14) 0.0322(9) Uani 1 1 d . . . . .
C23 C 0.73611(16) 0.5035(2) 0.28779(15) 0.0334(9) Uani 1 1 d . . . . .
H23 H 0.7115 0.4757 0.3160 0.040 Uiso 1 1 calc R U . . .
C33 C 0.79537(17) 0.4937(2) 0.29472(15) 0.0361(9) Uani 1 1 d . . . . .
C43 C 0.83218(16) 0.5357(2) 0.25356(16) 0.0360(9) Uani 1 1 d . . . . .
C53 C 0.80864(17) 0.5931(2) 0.21168(16) 0.0386(9) Uani 1 1 d . . . . .
C63 C 0.74896(16) 0.5988(2) 0.20541(14) 0.0359(9) Uani 1 1 d . . . . .
H63 H 0.7332 0.6360 0.1756 0.043 Uiso 1 1 calc R U . . .
O13 O 0.89074(11) 0.51973(15) 0.25364(11) 0.0465(7) Uani 1 1 d . . . . .
C73 C 0.9072(5) 0.4420(6) 0.2302(4) 0.064(3) Uiso 0.5 1 d . . P D 1
H73A H 0.8772 0.4013 0.2398 0.077 Uiso 0.5 1 calc R U P D 1
H73B H 0.9447 0.4246 0.2494 0.077 Uiso 0.5 1 calc R U P D 1
C83 C 0.9127(4) 0.4526(5) 0.1582(4) 0.064(2) Uiso 0.5 1 d . . P D 1
H83A H 0.9131 0.3990 0.1379 0.076 Uiso 0.5 1 calc R U P D 1
H83B H 0.8782 0.4820 0.1417 0.076 Uiso 0.5 1 calc R U P D 1
C93 C 0.9677(4) 0.4987(6) 0.1399(5) 0.072(3) Uiso 0.5 1 d . . P D 1
H93A H 0.9706 0.5484 0.1656 0.086 Uiso 0.5 1 calc R U P D 1
H93B H 1.0022 0.4651 0.1499 0.086 Uiso 0.5 1 calc R U P D 1
C103 C 0.9681(6) 0.5202(8) 0.0724(5) 0.105(4) Uiso 0.5 1 d . . P D 1
H10T H 1.0039 0.5496 0.0632 0.158 Uiso 0.5 1 calc R U P D 1
H10U H 0.9344 0.5543 0.0623 0.158 Uiso 0.5 1 calc R U P D 1
H10V H 0.9662 0.4712 0.0467 0.158 Uiso 0.5 1 calc R U P D 1
C75 C 0.9017(3) 0.4571(5) 0.2040(5) 0.034(2) Uiso 0.5 1 d . . P D 2
H75A H 0.8852 0.4048 0.2170 0.041 Uiso 0.5 1 calc R U P D 2
H75B H 0.8834 0.4732 0.1632 0.041 Uiso 0.5 1 calc R U P D 2
C85 C 0.9654(3) 0.4502(5) 0.1974(4) 0.052(2) Uiso 0.5 1 d . . P D 2
H85A H 0.9730 0.4038 0.1694 0.062 Uiso 0.5 1 calc R U P D 2
H85B H 0.9822 0.4370 0.2396 0.062 Uiso 0.5 1 calc R U P D 2
C95 C 0.9980(4) 0.5210(5) 0.1722(3) 0.052(2) Uiso 0.5 1 d . . P D 2
H95A H 0.9858 0.5698 0.1954 0.062 Uiso 0.5 1 calc R U P D 2
H95B H 1.0400 0.5129 0.1811 0.062 Uiso 0.5 1 calc R U P D 2
C105 C 0.9895(5) 0.5353(6) 0.1040(5) 0.072(3) Uiso 0.5 1 d . . P D 2
H10G H 1.0108 0.5837 0.0917 0.108 Uiso 0.5 1 calc R U P D 2
H10H H 0.9480 0.5427 0.0945 0.108 Uiso 0.5 1 calc R U P D 2
H10I H 1.0040 0.4889 0.0803 0.108 Uiso 0.5 1 calc R U P D 2
C03 C 0.84760(16) 0.6509(2) 0.17502(16) 0.0454(10) Uani 1 1 d . . . . .
H03A H 0.8884 0.6323 0.1781 0.054 Uiso 1 1 calc R U . . .
H03B H 0.8357 0.6511 0.1297 0.054 Uiso 1 1 calc R U . . .
C14 C 0.84312(16) 0.7352(2) 0.20157(16) 0.0397(10) Uani 1 1 d . . . . .
C24 C 0.87698(17) 0.7607(2) 0.25331(18) 0.0447(10) Uani 1 1 d . . . . .
C34 C 0.86862(18) 0.8350(2) 0.28284(18) 0.0465(10) Uani 1 1 d . . . . .
C44 C 0.8274(2) 0.8870(3) 0.2563(2) 0.0581(12) Uani 1 1 d . . . . .
H44 H 0.8219 0.9386 0.2745 0.070 Uiso 1 1 calc R U . . .
C54 C 0.7947(2) 0.8647(3) 0.2040(2) 0.0607(13) Uani 1 1 d . . . . .
H54 H 0.7672 0.9010 0.1859 0.073 Uiso 1 1 calc R U . . .
C64 C 0.80210(18) 0.7894(3) 0.17796(17) 0.0515(11) Uani 1 1 d . . . . .
H64 H 0.7784 0.7740 0.1427 0.062 Uiso 1 1 calc R U . . .
O14 O 0.91913(12) 0.70808(17) 0.27698(12) 0.0568(7) Uani 1 1 d D . . . .
C74 C 0.9810(5) 0.7423(7) 0.2717(5) 0.074(3) Uiso 0.5 1 d D . P E 3
H74A H 0.9772 0.7981 0.2555 0.089 Uiso 0.5 1 calc R U P E 3
H74B H 0.9974 0.7462 0.3153 0.089 Uiso 0.5 1 calc R U P E 3
C84 C 1.0174(5) 0.7085(10) 0.2394(7) 0.134(4) Uani 0.5 1 d D . P E 3
H84A H 0.9993 0.7067 0.1965 0.161 Uiso 0.5 1 calc R U P E 3
H84B H 1.0172 0.6522 0.2547 0.161 Uiso 0.5 1 calc R U P E 3
C94 C 1.0768(5) 0.7243(8) 0.2280(6) 0.097(3) Uani 0.5 1 d D . P E 3
H94A H 1.0798 0.7818 0.2163 0.116 Uiso 0.5 1 calc R U P E 3
H94B H 1.0980 0.7176 0.2689 0.116 Uiso 0.5 1 calc R U P E 3
C104 C 1.1060(8) 0.6825(11) 0.1847(8) 0.173(5) Uiso 0.5 1 d D . P E 3
H10J H 1.1463 0.7015 0.1838 0.259 Uiso 0.5 1 calc R U P E 3
H10K H 1.0876 0.6902 0.1429 0.259 Uiso 0.5 1 calc R U P E 3
H10L H 1.1055 0.6252 0.1957 0.259 Uiso 0.5 1 calc R U P E 3
C76 C 0.9740(6) 0.7070(10) 0.2522(7) 0.116(5) Uiso 0.5 1 d D . P E 4
H76A H 0.9840 0.6498 0.2449 0.139 Uiso 0.5 1 calc R U P E 4
H76B H 1.0009 0.7268 0.2858 0.139 Uiso 0.5 1 calc R U P E 4
C86 C 0.9881(5) 0.7503(9) 0.1946(7) 0.134(4) Uani 0.5 1 d D . P E 4
H86A H 0.9645 0.8000 0.1945 0.161 Uiso 0.5 1 calc R U P E 4
H86B H 0.9734 0.7171 0.1589 0.161 Uiso 0.5 1 calc R U P E 4
C96 C 1.0559(5) 0.7781(8) 0.1761(6) 0.097(3) Uani 0.5 1 d D . P E 4
H96A H 1.0537 0.8021 0.1332 0.116 Uiso 0.5 1 calc R U P E 4
H96B H 1.0672 0.8220 0.2056 0.116 Uiso 0.5 1 calc R U P E 4
C106 C 1.0953(9) 0.7312(12) 0.1762(9) 0.173(5) Uiso 0.5 1 d D . P E 4
H10M H 1.1315 0.7596 0.1667 0.259 Uiso 0.5 1 calc R U P E 4
H10N H 1.0879 0.6899 0.1439 0.259 Uiso 0.5 1 calc R U P E 4
H10O H 1.0989 0.7058 0.2179 0.259 Uiso 0.5 1 calc R U P E 4
C04 C 0.89711(18) 0.8553(3) 0.34551(18) 0.0580(12) Uani 1 1 d . . . . .
H04A H 0.9008 0.9144 0.3497 0.070 Uiso 1 1 calc R U . . .
H04B H 0.9366 0.8316 0.3477 0.070 Uiso 1 1 calc R U . . .
C1K C 0.5961(3) 0.7089(3) 0.3531(2) 0.0731(16) Uani 1 1 d . . . . .
N2K N 0.6162(3) 0.6539(2) 0.39648(19) 0.0786(13) Uani 1 1 d . . . . .
C3K C 0.6738(4) 0.6355(3) 0.4034(3) 0.093(2) Uani 1 1 d . . . . .
H3K H 0.6858 0.5974 0.4346 0.111 Uiso 1 1 calc R U . . .
C4K C 0.7141(3) 0.6709(4) 0.3665(3) 0.099(2) Uani 1 1 d . . . . .
H4K H 0.7542 0.6582 0.3715 0.119 Uiso 1 1 calc R U . . .
C5K C 0.6957(3) 0.7252(3) 0.3217(2) 0.0883(18) Uani 1 1 d . . . . .
H5K H 0.7233 0.7502 0.2951 0.106 Uiso 1 1 calc R U . . .
C6K C 0.6378(3) 0.7440(3) 0.3150(2) 0.0863(18) Uani 1 1 d . . . . .
H6K H 0.6259 0.7819 0.2836 0.104 Uiso 1 1 calc R U . . .
C1L C 0.54244(15) 0.7349(3) 0.34242(19) 0.039(2) Uiso 0.5 1 d G . P F 5
N2L N 0.50934(19) 0.7154(3) 0.39467(15) 0.0334(14) Uiso 0.5 1 d G . P F 5
C3L C 0.44997(18) 0.7309(3) 0.39388(17) 0.050(2) Uiso 0.5 1 d G . P F 5
H3L H 0.4274 0.7176 0.4296 0.059 Uiso 0.5 1 calc R U P F 5
C4L C 0.42369(15) 0.7659(3) 0.3409(2) 0.046(2) Uiso 0.5 1 d G . P F 5
H4L H 0.3831 0.7764 0.3403 0.056 Uiso 0.5 1 calc R U P F 5
C5L C 0.45679(19) 0.7853(3) 0.28860(17) 0.0370(19) Uiso 0.5 1 d G . P F 5
H5L H 0.4388 0.8092 0.2524 0.044 Uiso 0.5 1 calc R U P F 5
C6L C 0.51616(19) 0.7698(3) 0.28938(16) 0.0334(17) Uiso 0.5 1 d G . P F 5
H6L H 0.5388 0.7832 0.2537 0.040 Uiso 0.5 1 calc R U P F 5
C7L C 0.5823(4) 0.6169(6) 0.4263(5) 0.046(2) Uiso 0.5 1 d . . P F 5
H7L1 H 0.6021 0.5901 0.4627 0.055 Uiso 0.5 1 calc R U P F 5
H7L2 H 0.5634 0.5751 0.3996 0.055 Uiso 0.5 1 calc R U P F 5
C8L C 0.5368(3) 0.6775(5) 0.4499(3) 0.0427(19) Uiso 0.5 1 d . . P F 5
H8L1 H 0.5072 0.6493 0.4752 0.051 Uiso 0.5 1 calc R U P F 5
H8L2 H 0.5558 0.7187 0.4770 0.051 Uiso 0.5 1 calc R U P F 5
C1M C 0.52507(17) 0.7142(3) 0.3516(2) 0.044(2) Uiso 0.5 1 d G . P F 6
N2M N 0.4877(2) 0.6580(3) 0.37769(19) 0.0439(15) Uiso 0.5 1 d G . P F 6
C3M C 0.4279(2) 0.6681(3) 0.3713(2) 0.065(2) Uiso 0.5 1 d G . P F 6
H3M H 0.4023 0.6297 0.3891 0.078 Uiso 0.5 1 calc R U P F 6
C4M C 0.40549(18) 0.7343(3) 0.3389(3) 0.066(3) Uiso 0.5 1 d G . P F 6
H4M H 0.3646 0.7411 0.3345 0.079 Uiso 0.5 1 calc R U P F 6
C5M C 0.4429(2) 0.7904(3) 0.3128(3) 0.071(3) Uiso 0.5 1 d G . P F 6
H5M H 0.4276 0.8357 0.2907 0.086 Uiso 0.5 1 calc R U P F 6
C6M C 0.5027(2) 0.7804(3) 0.3192(2) 0.059(2) Uiso 0.5 1 d G . P F 6
H6M H 0.5283 0.8188 0.3014 0.071 Uiso 0.5 1 calc R U P F 6
C7M C 0.5617(4) 0.6138(6) 0.4467(4) 0.056(3) Uiso 0.5 1 d . . P F 6
H7M1 H 0.5780 0.5679 0.4712 0.067 Uiso 0.5 1 calc R U P F 6
H7M2 H 0.5497 0.6556 0.4772 0.067 Uiso 0.5 1 calc R U P F 6
C8M C 0.5113(4) 0.5869(5) 0.4100(4) 0.061(2) Uiso 0.5 1 d . . P F 6
H8M1 H 0.4819 0.5632 0.4382 0.073 Uiso 0.5 1 calc R U P F 6
H8M2 H 0.5228 0.5457 0.3787 0.073 Uiso 0.5 1 calc R U P F 6
P1 P 0.40651(6) 0.62354(7) 0.57264(5) 0.0564(3) Uani 1 1 d . . . . .
F11 F 0.37173(9) 0.54683(12) 0.59560(9) 0.0508(6) Uani 1 1 d . . . . .
F21 F 0.43275(13) 0.63518(16) 0.64023(10) 0.0888(9) Uani 1 1 d . . . . .
F31 F 0.37968(14) 0.6118(2) 0.50281(11) 0.1088(11) Uani 1 1 d . . . . .
F41 F 0.45903(12) 0.56995(18) 0.55307(13) 0.0988(9) Uani 1 1 d . . . . .
F51 F 0.35181(14) 0.67818(15) 0.58656(15) 0.1027(10) Uani 1 1 d . . . . .
F61 F 0.44036(14) 0.70019(18) 0.54913(14) 0.1186(12) Uani 1 1 d . . . . .
P2 P 0.62375(6) 0.63690(7) 0.62339(5) 0.0621(4) Uani 1 1 d . . . . .
F12 F 0.60039(14) 0.63488(14) 0.69253(11) 0.0929(9) Uani 1 1 d . . . . .
F22 F 0.67157(12) 0.57124(15) 0.64162(11) 0.0817(8) Uani 1 1 d . . . . .
F32 F 0.57634(11) 0.70278(16) 0.60441(11) 0.0822(8) Uani 1 1 d . . . . .
F42 F 0.65027(15) 0.6433(2) 0.55428(12) 0.1175(12) Uani 1 1 d . . . . .
F52 F 0.66726(12) 0.70726(15) 0.64383(12) 0.0868(8) Uani 1 1 d . . . . .
F62 F 0.58297(13) 0.56882(18) 0.60035(18) 0.1317(14) Uani 1 1 d . . . . .
O1S O 1.1264(2) 0.5387(3) 0.0952(3) 0.163(2) Uani 1 1 d . . . . .
C1S C 1.1720(4) 0.5510(4) 0.0661(4) 0.109(2) Uani 1 1 d . . . . .
C2S C 1.1711(4) 0.5255(5) -0.0001(3) 0.168(3) Uani 1 1 d . . . . .
H2S1 H 1.1331 0.5021 -0.0108 0.252 Uiso 1 1 calc R U . . .
H2S2 H 1.2015 0.4851 -0.0064 0.252 Uiso 1 1 calc R U . . .
H2S3 H 1.1782 0.5720 -0.0274 0.252 Uiso 1 1 calc R U . . .
C3S C 1.2226(3) 0.5859(5) 0.0935(4) 0.157(3) Uani 1 1 d . . . . .
H3S1 H 1.2268 0.6412 0.0781 0.236 Uiso 1 1 calc R U . . .
H3S2 H 1.2567 0.5544 0.0817 0.236 Uiso 1 1 calc R U . . .
H3S3 H 1.2193 0.5863 0.1397 0.236 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'
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'
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
C6A C1A C2A 114.9(4) . . ?
C6A C1A C11 122.5(3) . . ?
C2A C1A C11 122.6(3) . . ?
C1A C2A C3A 122.5(4) . . ?
C1A C2A H2A 118.8 . . ?
C3A C2A H2A 118.8 . . ?
C4A C3A C2A 122.4(3) . . ?
C4A C3A H3A 118.8 . . ?
C2A C3A H3A 118.8 . . ?
C3A C4A C5A 113.7(4) . . ?
C3A C4A C1B 123.4(3) . . ?
C5A C4A C1B 122.8(3) . . ?
C6A C5A C4A 123.9(4) . . ?
C6A C5A H5A 118.1 . . ?
C4A C5A H5A 118.1 . . ?
C1A C6A C5A 122.4(4) . . ?
C1A C6A H6A 118.8 . . ?
C5A C6A H6A 118.8 . . ?
C2B C1B C6B 114.7(3) . . ?
C2B C1B C4A 122.3(3) . . ?
C6B C1B C4A 122.9(3) . . ?
C3B C2B C1B 123.2(3) . . ?
C3B C2B H2B 118.4 . . ?
C1B C2B H2B 118.4 . . ?
C2B C3B C4B 121.6(4) . . ?
C2B C3B H3B 119.2 . . ?
C4B C3B H3B 119.2 . . ?
C3B C4B C5B 115.2(4) . . ?
C3B C4B C1C 122.2(3) . . ?
C5B C4B C1C 121.2(3) . . ?
C6B C5B C4B 122.5(3) . . ?
C6B C5B H5B 118.8 . . ?
C4B C5B H5B 118.8 . . ?
C5B C6B C1B 122.2(3) . . ?
C5B C6B H6B 118.9 . . ?
C1B C6B H6B 118.9 . . ?
C2C C1C C6C 116.4(4) . . ?
C2C C1C C4B 119.1(3) . . ?
C6C C1C C4B 122.4(3) . . ?
C3C C2C C1C 121.5(3) . . ?
C3C C2C H2C 119.3 . . ?
C1C C2C H2C 119.3 . . ?
C2C C3C C4C 120.5(4) . . ?
C2C C3C H3C 119.7 . . ?
C4C C3C H3C 119.7 . . ?
C3C C4C C5C 115.9(4) . . ?
C3C C4C C1D 118.0(4) . . ?
C5C C4C C1D 120.9(3) . . ?
C6C C5C C4C 121.4(3) . . ?
C6C C5C H5C 119.3 . . ?
C4C C5C H5C 119.3 . . ?
C5C C6C C1C 120.4(4) . . ?
C5C C6C H6C 119.8 . . ?
C1C C6C H6C 119.8 . . ?
C6D C1D C2D 115.4(4) . . ?
C6D C1D C4C 118.1(4) . . ?
C2D C1D C4C 121.2(4) . . ?
C3D C2D C1D 120.7(4) . . ?
C3D C2D H2D 119.6 . . ?
C1D C2D H2D 119.6 . . ?
C2D C3D C4D 120.9(4) . . ?
C2D C3D H3D 119.6 . . ?
C4D C3D H3D 119.6 . . ?
C5D C4D C3D 115.5(4) . . ?
C5D C4D C1E 125.6(4) . . ?
C3D C4D C1E 114.3(4) . . ?
C5D C4D C1G 115.3(4) . . ?
C3D C4D C1G 127.5(4) . . ?
C6D C5D C4D 120.6(4) . . ?
C6D C5D H5D 119.7 . . ?
C4D C5D H5D 119.7 . . ?
C5D C6D C1D 121.6(4) . . ?
C5D C6D H6D 119.2 . . ?
C1D C6D H6D 119.2 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E C4D 119.6(4) . . ?
C6E C1E C4D 117.5(4) . . ?
C3E C2E C1E 120.0 . . ?
C3E C2E H2E 120.0 . . ?
C1E C2E H2E 120.0 . . ?
C2E C3E C4E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C5E C4E C3E 120.0 . . ?
C5E C4E C1F 116.5(4) . . ?
C3E C4E C1F 122.4(4) . . ?
C4E C5E C6E 120.0 . . ?
C4E C5E H5E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C5E C6E H6E 120.0 . . ?
C1E C6E H6E 120.0 . . ?
C2G C1G C6G 120.0 . . ?
C2G C1G C4D 118.0(3) . . ?
C6G C1G C4D 115.1(3) . . ?
C3G C2G C1G 120.0 . . ?
C3G C2G H2G 120.0 . . ?
C1G C2G H2G 120.0 . . ?
C2G C3G C4G 120.0 . . ?
C2G C3G H3G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C5G C4G C1F 121.9(3) . . ?
C3G C4G C1F 116.6(3) . . ?
C4G C5G C6G 120.0 . . ?
C4G C5G H5G 120.0 . . ?
C6G C5G H5G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C5G C6G H6G 120.0 . . ?
C1G C6G H6G 120.0 . . ?
C2F C1F C6F 116.1(3) . . ?
C2F C1F C4E 127.6(4) . . ?
C6F C1F C4E 116.2(4) . . ?
C2F C1F C4G 116.2(3) . . ?
C6F C1F C4G 127.7(4) . . ?
C3F C2F C1F 122.4(3) . . ?
C3F C2F H2F 118.8 . . ?
C1F C2F H2F 118.8 . . ?
C2F C3F C4F 121.5(3) . . ?
C2F C3F H3F 119.2 . . ?
C4F C3F H3F 119.2 . . ?
C3F C4F C5F 116.0(3) . . ?
C3F C4F C13 121.7(3) . . ?
C5F C4F C13 122.3(3) . . ?
C6F C5F C4F 122.3(3) . . ?
C6F C5F H5F 118.9 . . ?
C4F C5F H5F 118.9 . . ?
C5F C6F C1F 121.7(3) . . ?
C5F C6F H6F 119.1 . . ?
C1F C6F H6F 119.1 . . ?
C21 C11 C61 115.7(3) . . ?
C21 C11 C1A 122.2(3) . . ?
C61 C11 C1A 122.1(3) . . ?
C31 C21 C11 123.0(4) . . ?
C31 C21 H21 118.5 . . ?
C11 C21 H21 118.5 . . ?
C21 C31 C41 118.4(4) . . ?
C21 C31 C01 120.7(4) . . ?
C41 C31 C01 120.7(3) . . ?
O11 C41 C51 119.9(4) . . ?
O11 C41 C31 119.4(4) . . ?
C51 C41 C31 120.7(4) . . ?
C61 C51 C41 118.4(4) . . ?
C61 C51 C04 119.8(4) . . ?
C41 C51 C04 121.7(4) . . ?
C51 C61 C11 123.4(4) . . ?
C51 C61 H61 118.3 . . ?
C11 C61 H61 118.3 . . ?
C41 O11 C71 109.7(3) . . ?
O11 C71 C81 110.8(4) . . ?
O11 C71 H71A 109.5 . . ?
C81 C71 H71A 109.5 . . ?
O11 C71 H71B 109.5 . . ?
C81 C71 H71B 109.5 . . ?
H71A C71 H71B 108.1 . . ?
C91 C81 C71 114.1(6) . . ?
C91 C81 H81A 108.7 . . ?
C71 C81 H81A 108.7 . . ?
C91 C81 H81B 108.7 . . ?
C71 C81 H81B 108.7 . . ?
H81A C81 H81B 107.6 . . ?
C81 C91 C101 111.6(5) . . ?
C81 C91 H91A 109.3 . . ?
C101 C91 H91A 109.3 . . ?
C81 C91 H91B 109.3 . . ?
C101 C91 H91B 109.3 . . ?
H91A C91 H91B 108.0 . . ?
C91 C101 H10A 109.5 . . ?
C91 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C91 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C109 C99 H99A 103.1 . . ?
C109 C99 H99B 103.1 . . ?
H99A C99 H99B 105.1 . . ?
C99 C109 H10P 109.5 . . ?
C99 C109 H10R 109.5 . . ?
H10P C109 H10R 109.5 . . ?
C99 C109 H10S 109.5 . . ?
H10P C109 H10S 109.5 . . ?
H10R C109 H10S 109.5 . . ?
C12 C01 C31 110.8(3) . . ?
C12 C01 H01A 109.5 . . ?
C31 C01 H01A 109.5 . . ?
C12 C01 H01B 109.5 . . ?
C31 C01 H01B 109.5 . . ?
H01A C01 H01B 108.1 . . ?
C62 C12 C22 117.7(4) . . ?
C62 C12 C01 121.5(4) . . ?
C22 C12 C01 120.7(3) . . ?
C32 C22 O12 119.1(3) . . ?
C32 C22 C12 121.8(4) . . ?
O12 C22 C12 119.1(3) . . ?
C22 C32 C42 118.4(4) . . ?
C22 C32 C02 120.7(3) . . ?
C42 C32 C02 120.9(4) . . ?
C52 C42 C32 120.3(4) . . ?
C52 C42 H42 119.8 . . ?
C32 C42 H42 119.8 . . ?
C62 C52 C42 119.9(4) . . ?
C62 C52 H52 120.0 . . ?
C42 C52 H52 120.0 . . ?
C12 C62 C52 121.8(4) . . ?
C12 C62 H62 119.1 . . ?
C52 C62 H62 119.1 . . ?
C22 O12 C72 112.5(3) . . ?
O12 C72 C82 110.0(3) . . ?
O12 C72 H72A 109.7 . . ?
C82 C72 H72A 109.7 . . ?
O12 C72 H72B 109.7 . . ?
C82 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
C72 C82 C92 112.2(4) . . ?
C72 C82 H82A 109.2 . . ?
C92 C82 H82A 109.2 . . ?
C72 C82 H82B 109.2 . . ?
C92 C82 H82B 109.2 . . ?
H82A C82 H82B 107.9 . . ?
C102 C92 C82 113.1(4) . . ?
C102 C92 H92A 109.0 . . ?
C82 C92 H92A 109.0 . . ?
C102 C92 H92B 109.0 . . ?
C82 C92 H92B 109.0 . . ?
H92A C92 H92B 107.8 . . ?
C92 C102 H10D 109.5 . . ?
C92 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C92 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C33 C02 C32 111.8(3) . . ?
C33 C02 H02A 109.3 . . ?
C32 C02 H02A 109.3 . . ?
C33 C02 H02B 109.3 . . ?
C32 C02 H02B 109.3 . . ?
H02A C02 H02B 107.9 . . ?
C23 C13 C63 115.9(3) . . ?
C23 C13 C4F 122.2(3) . . ?
C63 C13 C4F 121.9(3) . . ?
C33 C23 C13 123.0(3) . . ?
C33 C23 H23 118.5 . . ?
C13 C23 H23 118.5 . . ?
C23 C33 C43 118.7(3) . . ?
C23 C33 C02 120.5(3) . . ?
C43 C33 C02 120.8(3) . . ?
O13 C43 C53 120.0(3) . . ?
O13 C43 C33 120.3(3) . . ?
C53 C43 C33 119.7(3) . . ?
C63 C53 C43 118.7(3) . . ?
C63 C53 C03 119.9(3) . . ?
C43 C53 C03 121.4(3) . . ?
C53 C63 C13 123.1(3) . . ?
C53 C63 H63 118.5 . . ?
C13 C63 H63 118.5 . . ?
C43 O13 C73 116.0(5) . . ?
C43 O13 C75 108.1(4) . . ?
O13 C73 C83 105.3(8) . . ?
O13 C73 H73A 110.7 . . ?
C83 C73 H73A 110.7 . . ?
O13 C73 H73B 110.7 . . ?
C83 C73 H73B 110.7 . . ?
H73A C73 H73B 108.8 . . ?
C93 C83 C73 112.9(7) . . ?
C93 C83 H83A 109.0 . . ?
C73 C83 H83A 109.0 . . ?
C93 C83 H83B 109.0 . . ?
C73 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
C103 C93 C83 112.7(9) . . ?
C103 C93 H93A 109.1 . . ?
C83 C93 H93A 109.1 . . ?
C103 C93 H93B 109.1 . . ?
C83 C93 H93B 109.1 . . ?
H93A C93 H93B 107.8 . . ?
C93 C103 H10T 109.5 . . ?
C93 C103 H10U 109.5 . . ?
H10T C103 H10U 109.5 . . ?
C93 C103 H10V 109.5 . . ?
H10T C103 H10V 109.5 . . ?
H10U C103 H10V 109.5 . . ?
C85 C75 O13 107.4(6) . . ?
C85 C75 H75A 110.2 . . ?
O13 C75 H75A 110.2 . . ?
C85 C75 H75B 110.2 . . ?
O13 C75 H75B 110.2 . . ?
H75A C75 H75B 108.5 . . ?
C75 C85 C95 118.4(7) . . ?
C75 C85 H85A 107.7 . . ?
C95 C85 H85A 107.7 . . ?
C75 C85 H85B 107.7 . . ?
C95 C85 H85B 107.7 . . ?
H85A C85 H85B 107.1 . . ?
C105 C95 C85 114.6(8) . . ?
C105 C95 H95A 108.6 . . ?
C85 C95 H95A 108.6 . . ?
C105 C95 H95B 108.6 . . ?
C85 C95 H95B 108.6 . . ?
H95A C95 H95B 107.6 . . ?
C95 C105 H10G 109.5 . . ?
C95 C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C95 C105 H10I 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C14 C03 C53 110.4(3) . . ?
C14 C03 H03A 109.6 . . ?
C53 C03 H03A 109.6 . . ?
C14 C03 H03B 109.6 . . ?
C53 C03 H03B 109.6 . . ?
H03A C03 H03B 108.1 . . ?
C64 C14 C24 116.8(4) . . ?
C64 C14 C03 121.1(4) . . ?
C24 C14 C03 122.0(3) . . ?
O14 C24 C14 117.8(4) . . ?
O14 C24 C34 119.7(4) . . ?
C14 C24 C34 122.5(4) . . ?
C44 C34 C24 117.8(4) . . ?
C44 C34 C04 119.8(4) . . ?
C24 C34 C04 122.0(4) . . ?
C54 C44 C34 120.9(4) . . ?
C54 C44 H44 119.5 . . ?
C34 C44 H44 119.5 . . ?
C44 C54 C64 119.7(4) . . ?
C44 C54 H54 120.1 . . ?
C64 C54 H54 120.1 . . ?
C54 C64 C14 122.1(4) . . ?
C54 C64 H64 118.9 . . ?
C14 C64 H64 118.9 . . ?
C76 O14 C24 120.7(6) . . ?
C24 O14 C74 112.4(5) . . ?
C84 C74 O14 120.8(12) . . ?
C84 C74 H74A 107.1 . . ?
O14 C74 H74A 107.1 . . ?
C84 C74 H74B 107.1 . . ?
O14 C74 H74B 107.1 . . ?
H74A C74 H74B 106.8 . . ?
C74 C84 C94 132.8(16) . . ?
C74 C84 H84A 104.0 . . ?
C94 C84 H84A 104.0 . . ?
C74 C84 H84B 104.0 . . ?
C94 C84 H84B 104.0 . . ?
H84A C84 H84B 105.5 . . ?
C104 C94 C84 121.2(14) . . ?
C104 C94 H94A 107.0 . . ?
C84 C94 H94A 107.0 . . ?
C104 C94 H94B 107.0 . . ?
C84 C94 H94B 107.0 . . ?
H94A C94 H94B 106.8 . . ?
C94 C104 H10J 109.5 . . ?
C94 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C94 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O14 C76 C86 122.2(12) . . ?
O14 C76 H76A 106.8 . . ?
C86 C76 H76A 106.8 . . ?
O14 C76 H76B 106.8 . . ?
C86 C76 H76B 106.8 . . ?
H76A C76 H76B 106.6 . . ?
C76 C86 C96 123.6(11) . . ?
C76 C86 H86A 106.4 . . ?
C96 C86 H86A 106.4 . . ?
C76 C86 H86B 106.4 . . ?
C96 C86 H86B 106.4 . . ?
H86A C86 H86B 106.5 . . ?
C106 C96 C86 121.9(15) . . ?
C106 C96 H96A 106.9 . . ?
C86 C96 H96A 106.9 . . ?
C106 C96 H96B 106.9 . . ?
C86 C96 H96B 106.9 . . ?
H96A C96 H96B 106.7 . . ?
C96 C106 H10M 109.5 . . ?
C96 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C96 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C34 C04 C51 109.8(3) . . ?
C34 C04 H04A 109.7 . . ?
C51 C04 H04A 109.7 . . ?
C34 C04 H04B 109.7 . . ?
C51 C04 H04B 109.7 . . ?
H04A C04 H04B 108.2 . . ?
C1L C1K N2K 129.4(6) . . ?
C1L C1K C6K 114.5(5) . . ?
N2K C1K C6K 116.0(5) . . ?
N2K C1K C1M 112.0(5) . . ?
C6K C1K C1M 131.7(4) . . ?
C7L N2K C3K 118.3(7) . . ?
C7L N2K C1K 119.0(7) . . ?
C3K N2K C1K 122.5(6) . . ?
C3K N2K C7M 122.9(6) . . ?
C1K N2K C7M 114.5(5) . . ?
C4K C3K N2K 120.9(6) . . ?
C4K C3K H3K 119.5 . . ?
N2K C3K H3K 119.5 . . ?
C3K C4K C5K 118.5(7) . . ?
C3K C4K H4K 120.8 . . ?
C5K C4K H4K 120.8 . . ?
C4K C5K C6K 120.6(6) . . ?
C4K C5K H5K 119.7 . . ?
C6K C5K H5K 119.7 . . ?
C5K C6K C1K 121.5(5) . . ?
C5K C6K H6K 119.3 . . ?
C1K C6K H6K 119.3 . . ?
C1K C1L N2L 108.1(4) . . ?
C1K C1L C6L 131.7(4) . . ?
N2L C1L C6L 120.0 . . ?
C3L N2L C1L 120.0 . . ?
C3L N2L C8L 120.1(4) . . ?
C1L N2L C8L 119.9(4) . . ?
N2L C3L C4L 120.0 . . ?
N2L C3L H3L 120.0 . . ?
C4L C3L H3L 120.0 . . ?
C5L C4L C3L 120.0 . . ?
C5L C4L H4L 120.0 . . ?
C3L C4L H4L 120.0 . . ?
C6L C5L C4L 120.0 . . ?
C6L C5L H5L 120.0 . . ?
C4L C5L H5L 120.0 . . ?
C5L C6L C1L 120.0 . . ?
C5L C6L H6L 120.0 . . ?
C1L C6L H6L 120.0 . . ?
N2K C7L C8L 106.9(9) . . ?
N2K C7L H7L1 110.3 . . ?
C8L C7L H7L1 110.3 . . ?
N2K C7L H7L2 110.3 . . ?
C8L C7L H7L2 110.3 . . ?
H7L1 C7L H7L2 108.6 . . ?
N2L C8L C7L 108.1(6) . . ?
N2L C8L H8L1 110.1 . . ?
C7L C8L H8L1 110.1 . . ?
N2L C8L H8L2 110.1 . . ?
C7L C8L H8L2 110.1 . . ?
H8L1 C8L H8L2 108.4 . . ?
N2M C1M C6M 120.0 . . ?
N2M C1M C1K 125.6(4) . . ?
C6M C1M C1K 114.4(4) . . ?
C1M N2M C3M 120.0 . . ?
C1M N2M C8M 119.9(5) . . ?
C3M N2M C8M 120.1(5) . . ?
C4M C3M N2M 120.0 . . ?
C4M C3M H3M 120.0 . . ?
N2M C3M H3M 120.0 . . ?
C3M C4M C5M 120.0 . . ?
C3M C4M H4M 120.0 . . ?
C5M C4M H4M 120.0 . . ?
C6M C5M C4M 120.0 . . ?
C6M C5M H5M 120.0 . . ?
C4M C5M H5M 120.0 . . ?
C5M C6M C1M 120.0 . . ?
C5M C6M H6M 120.0 . . ?
C1M C6M H6M 120.0 . . ?
C8M C7M N2K 111.1(6) . . ?
C8M C7M H7M1 109.4 . . ?
N2K C7M H7M1 109.4 . . ?
C8M C7M H7M2 109.4 . . ?
N2K C7M H7M2 109.4 . . ?
H7M1 C7M H7M2 108.0 . . ?
C7M C8M N2M 106.7(7) . . ?
C7M C8M H8M1 110.4 . . ?
N2M C8M H8M1 110.4 . . ?
C7M C8M H8M2 110.4 . . ?
N2M C8M H8M2 110.4 . . ?
H8M1 C8M H8M2 108.6 . . ?
F21 P1 F41 91.39(17) . . ?
F21 P1 F61 90.15(15) . . ?
F41 P1 F61 89.33(19) . . ?
F21 P1 F51 93.16(17) . . ?
F41 P1 F51 175.34(18) . . ?
F61 P1 F51 89.66(19) . . ?
F21 P1 F11 90.53(12) . . ?
F41 P1 F11 91.13(15) . . ?
F61 P1 F11 179.17(16) . . ?
F51 P1 F11 89.83(15) . . ?
F21 P1 F31 179.74(18) . . ?
F41 P1 F31 88.52(18) . . ?
F61 P1 F31 89.61(15) . . ?
F51 P1 F31 86.92(18) . . ?
F11 P1 F31 89.71(13) . . ?
F62 P2 F12 93.5(2) . . ?
F62 P2 F32 90.85(17) . . ?
F12 P2 F32 90.24(15) . . ?
F62 P2 F22 89.27(17) . . ?
F12 P2 F22 90.42(16) . . ?
F32 P2 F22 179.32(17) . . ?
F62 P2 F52 177.2(2) . . ?
F12 P2 F52 89.31(15) . . ?
F32 P2 F52 89.31(16) . . ?
F22 P2 F52 90.53(15) . . ?
F62 P2 F42 90.1(2) . . ?
F12 P2 F42 176.42(19) . . ?
F32 P2 F42 89.75(16) . . ?
F22 P2 F42 89.59(16) . . ?
F52 P2 F42 87.11(18) . . ?
O1S C1S C3S 124.1(8) . . ?
O1S C1S C2S 115.4(8) . . ?
C3S C1S C2S 120.5(7) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1S C3S H3S1 109.5 . . ?
C1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 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
C1A C6A 1.359(5) . ?
C1A C2A 1.382(5) . ?
C1A C11 1.459(5) . ?
C2A C3A 1.383(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.376(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.378(5) . ?
C4A C1B 1.474(5) . ?
C5A C6A 1.367(5) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C2B 1.385(5) . ?
C1B C6B 1.396(5) . ?
C2B C3B 1.373(5) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.388(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.395(5) . ?
C4B C1C 1.473(5) . ?
C5B C6B 1.367(5) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1C C2C 1.400(5) . ?
C1C C6C 1.406(5) . ?
C2C C3C 1.380(5) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.405(5) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.409(5) . ?
C4C C1D 1.488(6) . ?
C5C C6C 1.380(5) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C1D C6D 1.388(5) . ?
C1D C2D 1.391(6) . ?
C2D C3D 1.380(6) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.397(5) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.391(5) . ?
C4D C1E 1.497(6) . ?
C4D C1G 1.573(6) . ?
C5D C6D 1.371(5) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C2E C3E 1.3900 . ?
C2E H2E 0.9500 . ?
C3E C4E 1.3900 . ?
C3E H3E 0.9500 . ?
C4E C5E 1.3900 . ?
C4E C1F 1.502(6) . ?
C5E C6E 1.3900 . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C2G C3G 1.3900 . ?
C2G H2G 0.9500 . ?
C3G C4G 1.3900 . ?
C3G H3G 0.9500 . ?
C4G C5G 1.3900 . ?
C4G C1F 1.525(5) . ?
C5G C6G 1.3900 . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
C1F C2F 1.393(5) . ?
C1F C6F 1.395(5) . ?
C2F C3F 1.385(5) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.394(5) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.402(4) . ?
C4F C13 1.478(5) . ?
C5F C6F 1.379(5) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C11 C21 1.406(5) . ?
C11 C61 1.409(5) . ?
C21 C31 1.380(5) . ?
C21 H21 0.9500 . ?
C31 C41 1.412(5) . ?
C31 C01 1.523(5) . ?
C41 O11 1.385(4) . ?
C41 C51 1.391(5) . ?
C51 C61 1.380(5) . ?
C51 C04 1.521(5) . ?
C61 H61 0.9500 . ?
O11 C71 1.450(5) . ?
C71 C81 1.468(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C81 C91 1.370(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C91 C101 1.573(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C99 C109 1.51(3) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C109 H10P 0.9800 . ?
C109 H10R 0.9800 . ?
C109 H10S 0.9800 . ?
C01 C12 1.519(5) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
C12 C62 1.373(5) . ?
C12 C22 1.408(5) . ?
C22 C32 1.385(5) . ?
C22 O12 1.390(4) . ?
C32 C42 1.393(5) . ?
C32 C02 1.529(5) . ?
C42 C52 1.389(5) . ?
C42 H42 0.9500 . ?
C52 C62 1.375(6) . ?
C52 H52 0.9500 . ?
C62 H62 0.9500 . ?
O12 C72 1.433(4) . ?
C72 C82 1.498(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C82 C92 1.529(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C92 C102 1.524(6) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C02 C33 1.520(5) . ?
C02 H02A 0.9900 . ?
C02 H02B 0.9900 . ?
C13 C23 1.400(5) . ?
C13 C63 1.403(5) . ?
C23 C33 1.378(5) . ?
C23 H23 0.9500 . ?
C33 C43 1.409(5) . ?
C43 O13 1.373(4) . ?
C43 C53 1.402(5) . ?
C53 C63 1.381(5) . ?
C53 C03 1.533(5) . ?
C63 H63 0.9500 . ?
O13 C73 1.438(10) . ?
O13 C75 1.501(8) . ?
C73 C83 1.537(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C83 C93 1.534(12) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C93 C103 1.469(15) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C103 H10T 0.9800 . ?
C103 H10U 0.9800 . ?
C103 H10V 0.9800 . ?
C75 C85 1.478(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C85 C95 1.498(11) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C95 C105 1.469(13) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C03 C14 1.513(5) . ?
C03 H03A 0.9900 . ?
C03 H03B 0.9900 . ?
C14 C64 1.390(5) . ?
C14 C24 1.396(5) . ?
C24 O14 1.391(4) . ?
C24 C34 1.398(5) . ?
C34 C44 1.393(6) . ?
C34 C04 1.505(5) . ?
C44 C54 1.375(6) . ?
C44 H44 0.9500 . ?
C54 C64 1.378(6) . ?
C54 H54 0.9500 . ?
C64 H64 0.9500 . ?
O14 C76 1.376(14) . ?
O14 C74 1.540(11) . ?
C74 C84 1.227(14) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C84 C94 1.416(13) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C94 C104 1.338(16) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C76 C86 1.454(14) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C86 C96 1.680(13) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C96 C106 1.195(15) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C04 H04A 0.9900 . ?
C04 H04B 0.9900 . ?
C1K C1L 1.324(6) . ?
C1K N2K 1.369(6) . ?
C1K C6K 1.392(7) . ?
C1K C1M 1.636(7) . ?
N2K C7L 1.184(10) . ?
N2K C3K 1.365(7) . ?
N2K C7M 1.787(10) . ?
C3K C4K 1.357(8) . ?
C3K H3K 0.9500 . ?
C4K C5K 1.369(7) . ?
C4K H4K 0.9500 . ?
C5K C6K 1.375(7) . ?
C5K H5K 0.9500 . ?
C6K H6K 0.9500 . ?
C1L N2L 1.3900 . ?
C1L C6L 1.3900 . ?
N2L C3L 1.3900 . ?
N2L C8L 1.460(7) . ?
C3L C4L 1.3900 . ?
C3L H3L 0.9500 . ?
C4L C5L 1.3900 . ?
C4L H4L 0.9500 . ?
C5L C6L 1.3900 . ?
C5L H5L 0.9500 . ?
C6L H6L 0.9500 . ?
C7L C8L 1.542(11) . ?
C7L H7L1 0.9900 . ?
C7L H7L2 0.9900 . ?
C8L H8L1 0.9900 . ?
C8L H8L2 0.9900 . ?
C1M N2M 1.3900 . ?
C1M C6M 1.3900 . ?
N2M C3M 1.3900 . ?
N2M C8M 1.464(9) . ?
C3M C4M 1.3900 . ?
C3M H3M 0.9500 . ?
C4M C5M 1.3900 . ?
C4M H4M 0.9500 . ?
C5M C6M 1.3900 . ?
C5M H5M 0.9500 . ?
C6M H6M 0.9500 . ?
C7M C8M 1.454(11) . ?
C7M H7M1 0.9900 . ?
C7M H7M2 0.9900 . ?
C8M H8M1 0.9900 . ?
C8M H8M2 0.9900 . ?
P1 F21 1.551(3) . ?
P1 F41 1.563(3) . ?
P1 F61 1.578(3) . ?
P1 F51 1.584(3) . ?
P1 F11 1.586(2) . ?
P1 F31 1.600(3) . ?
P2 F62 1.543(3) . ?
P2 F12 1.565(3) . ?
P2 F32 1.592(3) . ?
P2 F22 1.592(3) . ?
P2 F52 1.594(3) . ?
P2 F42 1.595(3) . ?
O1S C1S 1.244(7) . ?
C1S C3S 1.414(9) . ?
C1S C2S 1.459(9) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
